# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013


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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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data_shelx_918937-m110415b
_database_code_depnum_ccdc_archive 'CCDC 918937'
#TrackingRef '918937-m110415b.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32.75 H40 N O11.75 S'
_chemical_formula_sum            'C32.75 H40 N O11.75 S'
_chemical_formula_weight         667.72
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   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   17.749(7)
_cell_length_b                   16.668(6)
_cell_length_c                   21.755(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.496(8)
_cell_angle_gamma                90.00
_cell_volume                     6416(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11501
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.0
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2828
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_T_max  0.9803
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40697
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.90
_reflns_number_total             7657
_reflns_number_gt                6030
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
;
eadp c20 n1'
eadp c20' n1
dfix 1.54 .01 c21 c22 c22 c23 c21' c22 c22 c23'
dfix 1.5 .01 n1' c23' n1 c20
dfix 1.54 .01 c20' c21' c20 c23
eqiv $1 -x+1/2, y-1/2, -z+1/2
eqiv $2 -x+1, y, -z+1/2
htab o5 o9_$1
htab o7 o6
htab n1 o9_$2
htab n1' o9_$2
eadp c21 c21'
eadp c23 c23'
sadi .01 c20 n1 c20' n1'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.4809P] where P=(Fo^2^+2Fc^2^)/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         7657
_refine_ls_number_parameters     403
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.18719(2) 0.82573(2) 0.198701(19) 0.03206(12) Uani 1 1 d . . .
O1 O 1.05495(5) 0.51251(6) 0.18180(5) 0.0325(3) Uani 1 1 d . . .
O2 O 0.95443(6) 0.40700(6) 0.14624(5) 0.0330(3) Uani 1 1 d . . .
O3 O 0.57863(6) 0.53285(6) 0.03208(5) 0.0355(3) Uani 1 1 d . . .
O4 O 0.54853(6) 0.68340(6) 0.02018(5) 0.0338(3) Uani 1 1 d . . .
O5 O 0.30027(6) 0.54507(6) 0.26680(5) 0.0306(2) Uani 1 1 d . . .
H5 H 0.3126 0.4965 0.2699 0.046 Uiso 1 1 calc R . .
O6 O 0.41890(6) 0.56206(6) 0.30844(5) 0.0349(3) Uani 1 1 d . . .
O7 O 0.47240(6) 0.70562(6) 0.32290(5) 0.0355(3) Uani 1 1 d . . .
H7 H 0.4719 0.6555 0.3266 0.053 Uiso 1 1 calc R . .
O8 O 0.20778(7) 0.85417(8) 0.14016(5) 0.0521(3) Uani 1 1 d . . .
O9 O 0.16509(6) 0.89351(6) 0.23738(5) 0.0368(3) Uani 1 1 d . . .
O10 O 0.13129(7) 0.76333(7) 0.19664(7) 0.0578(4) Uani 1 1 d . . .
C1 C 0.87513(8) 0.73282(9) 0.12990(6) 0.0271(3) Uani 1 1 d . A .
C2 C 0.89403(8) 0.64890(9) 0.13583(6) 0.0262(3) Uani 1 1 d . . .
C3 C 0.96791(8) 0.62295(9) 0.15823(7) 0.0276(3) Uani 1 1 d . . .
H3A H 1.0052 0.6617 0.1709 0.033 Uiso 1 1 calc R . .
C4 C 0.98572(8) 0.54336(9) 0.16172(7) 0.0282(3) Uani 1 1 d . . .
C5 C 0.93054(8) 0.48435(9) 0.14300(7) 0.0280(3) Uani 1 1 d . . .
C6 C 0.85877(8) 0.50841(9) 0.12267(7) 0.0278(3) Uani 1 1 d . . .
H6A H 0.8216 0.4689 0.1114 0.033 Uiso 1 1 calc R . .
C7 C 0.83890(7) 0.59042(9) 0.11809(6) 0.0256(3) Uani 1 1 d . . .
C8 C 0.76406(8) 0.61520(9) 0.09363(7) 0.0255(3) Uani 1 1 d . . .
C9 C 0.70697(8) 0.55900(9) 0.07553(7) 0.0286(3) Uani 1 1 d . . .
H9A H 0.7174 0.5033 0.0799 0.034 Uiso 1 1 calc R . .
C10 C 0.63651(8) 0.58353(9) 0.05167(7) 0.0289(3) Uani 1 1 d . . .
C11 C 0.62002(8) 0.66613(9) 0.04506(7) 0.0288(3) Uani 1 1 d . . .
C12 C 0.67459(8) 0.72175(9) 0.06237(6) 0.0271(3) Uani 1 1 d . . .
H12A H 0.6632 0.7772 0.0579 0.032 Uiso 1 1 calc R . .
C13 C 0.74804(8) 0.69797(9) 0.08702(6) 0.0252(3) Uani 1 1 d . . .
C14 C 0.80516(8) 0.75641(9) 0.10528(6) 0.0262(3) Uani 1 1 d . A .
C15 C 1.11443(8) 0.56921(9) 0.19660(8) 0.0337(4) Uani 1 1 d . . .
H15A H 1.1610 0.5405 0.2101 0.051 Uiso 1 1 calc R . .
H15B H 1.1002 0.6045 0.2298 0.051 Uiso 1 1 calc R . .
H15C H 1.1227 0.6014 0.1600 0.051 Uiso 1 1 calc R . .
C16 C 0.90432(8) 0.34765(9) 0.11759(8) 0.0342(4) Uani 1 1 d . . .
H16A H 0.9275 0.2945 0.1226 0.051 Uiso 1 1 calc R . .
H16B H 0.8950 0.3597 0.0736 0.051 Uiso 1 1 calc R . .
H16C H 0.8564 0.3483 0.1371 0.051 Uiso 1 1 calc R . .
C17 C 0.59232(9) 0.44876(10) 0.03944(9) 0.0423(4) Uani 1 1 d . . .
H17A H 0.5474 0.4188 0.0236 0.063 Uiso 1 1 calc R . .
H17B H 0.6035 0.4365 0.0833 0.063 Uiso 1 1 calc R . .
H17C H 0.6354 0.4333 0.0165 0.063 Uiso 1 1 calc R . .
C18 C 0.52959(9) 0.76668(10) 0.01323(8) 0.0375(4) Uani 1 1 d . . .
H18A H 0.4775 0.7718 -0.0048 0.056 Uiso 1 1 calc R . .
H18B H 0.5640 0.7923 -0.0139 0.056 Uiso 1 1 calc R . .
H18C H 0.5344 0.7929 0.0537 0.056 Uiso 1 1 calc R . .
C19 C 0.93551(8) 0.79363(9) 0.15117(8) 0.0321(3) Uani 1 1 d . . .
H19A H 0.9735 0.7949 0.1221 0.039 Uiso 0.664(2) 1 d PR A 1
H19B H 0.9592 0.7772 0.1903 0.039 Uiso 0.664(2) 1 d PR A 1
H19C H 0.9837 0.7759 0.1391 0.039 Uiso 0.336(2) 1 d PR A 2
H19D H 0.9386 0.7978 0.1953 0.039 Uiso 0.336(2) 1 d PR A 2
C20 C 0.85428(14) 0.89932(14) 0.10050(12) 0.0306(5) Uani 0.664(2) 1 d PD A 1
H20 H 0.8830 0.8917 0.0632 0.037 Uiso 0.664(2) 1 calc PR A 1
N1 N 0.90341(11) 0.87589(11) 0.15718(10) 0.0299(5) Uani 0.664(2) 1 d PD A 1
H1 H 0.8723 0.8741 0.1896 0.036 Uiso 0.664(2) 1 calc PR A 1
C21 C 0.9557(3) 0.9447(3) 0.1694(2) 0.0361(10) Uani 0.664(2) 1 d PD A 1
H21A H 1.0055 0.9333 0.1538 0.043 Uiso 0.664(2) 1 calc PR A 1
H21B H 0.9630 0.9559 0.2141 0.043 Uiso 0.664(2) 1 calc PR A 1
C23 C 0.8393(3) 0.9879(3) 0.1094(4) 0.0369(12) Uani 0.664(2) 1 d PD A 1
H23A H 0.8008 0.9969 0.1392 0.044 Uiso 0.664(2) 1 calc PR A 1
H23B H 0.8231 1.0146 0.0699 0.044 Uiso 0.664(2) 1 calc PR A 1
C22 C 0.91772(10) 1.01635(10) 0.13488(8) 0.0406(4) Uani 1 1 d D . .
H22A H 0.9471 1.0332 0.1020 0.049 Uiso 0.664(2) 1 d PR A 1
H22B H 0.9131 1.0607 0.1625 0.049 Uiso 0.664(2) 1 d PR A 1
H22C H 0.9350 1.0405 0.0985 0.049 Uiso 0.336(2) 1 d PR A 2
H22D H 0.9194 1.0554 0.1674 0.049 Uiso 0.336(2) 1 d PR A 2
C20' C 0.9177(2) 0.8734(3) 0.1233(3) 0.0299(5) Uani 0.336(2) 1 d PD A 2
H20' H 0.9245 0.8719 0.0781 0.036 Uiso 0.336(2) 1 calc PR A 2
N1' N 0.8369(2) 0.8933(2) 0.1336(2) 0.0306(5) Uani 0.336(2) 1 d PD A 2
H1' H 0.8293 0.8849 0.1749 0.037 Uiso 0.336(2) 1 calc PR A 2
C21' C 0.9652(6) 0.9419(5) 0.1540(5) 0.0361(10) Uani 0.336(2) 1 d PD A 2
H21C H 0.9707 0.9357 0.1994 0.043 Uiso 0.336(2) 1 calc PR A 2
H21D H 1.0159 0.9445 0.1382 0.043 Uiso 0.336(2) 1 calc PR A 2
C23' C 0.8372(6) 0.9813(6) 0.1215(9) 0.0369(12) Uani 0.336(2) 1 d PD A 2
H23C H 0.8020 1.0083 0.1479 0.044 Uiso 0.336(2) 1 calc PR A 2
H23D H 0.8195 0.9915 0.0779 0.044 Uiso 0.336(2) 1 calc PR A 2
C24 C 0.78458(8) 0.84375(9) 0.09627(7) 0.0309(3) Uani 1 1 d . . .
H24A H 0.7515 0.8595 0.1270 0.037 Uiso 0.664(2) 1 d PR A 1
H24B H 0.7576 0.8504 0.0566 0.037 Uiso 0.664(2) 1 d PR A 1
H24C H 0.7343 0.8528 0.1080 0.037 Uiso 0.336(2) 1 d PR A 2
H24D H 0.7859 0.8578 0.0536 0.037 Uiso 0.336(2) 1 d PR A 2
C25 C 0.35882(8) 0.59059(8) 0.28586(7) 0.0257(3) Uani 1 1 d . . .
C26 C 0.34722(8) 0.67679(8) 0.27613(7) 0.0240(3) Uani 1 1 d . . .
C27 C 0.40599(8) 0.73047(9) 0.29493(7) 0.0277(3) Uani 1 1 d . . .
C28 C 0.39623(9) 0.81269(9) 0.28490(7) 0.0330(4) Uani 1 1 d . . .
H28 H 0.4357 0.8491 0.2974 0.040 Uiso 1 1 calc R . .
C29 C 0.32924(9) 0.84075(9) 0.25678(7) 0.0316(3) Uani 1 1 d . . .
H29 H 0.3227 0.8967 0.2499 0.038 Uiso 1 1 calc R . .
C30 C 0.27041(8) 0.78776(8) 0.23806(7) 0.0273(3) Uani 1 1 d . . .
C31 C 0.27936(8) 0.70673(8) 0.24806(6) 0.0244(3) Uani 1 1 d . . .
H31 H 0.2393 0.6709 0.2358 0.029 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0256(2) 0.0240(2) 0.0451(3) -0.00071(16) -0.00682(16) 0.00369(14)
O1 0.0140(5) 0.0358(6) 0.0461(7) 0.0033(5) -0.0080(4) 0.0012(4)
O2 0.0187(5) 0.0319(6) 0.0468(7) 0.0017(5) -0.0072(4) 0.0029(4)
O3 0.0182(5) 0.0395(6) 0.0465(7) 0.0090(5) -0.0117(4) -0.0049(4)
O4 0.0166(5) 0.0435(6) 0.0392(6) -0.0003(5) -0.0102(4) 0.0050(4)
O5 0.0255(5) 0.0218(5) 0.0429(6) -0.0018(5) -0.0065(5) -0.0008(4)
O6 0.0241(6) 0.0312(6) 0.0477(7) 0.0026(5) -0.0074(5) 0.0030(4)
O7 0.0231(5) 0.0347(6) 0.0466(7) 0.0038(5) -0.0115(5) -0.0037(4)
O8 0.0451(7) 0.0725(9) 0.0374(7) 0.0051(6) -0.0051(6) 0.0239(7)
O9 0.0373(6) 0.0234(5) 0.0500(7) 0.0035(5) 0.0055(5) 0.0064(4)
O10 0.0317(7) 0.0253(6) 0.1113(11) 0.0014(7) -0.0266(7) -0.0004(5)
C1 0.0185(7) 0.0362(8) 0.0261(8) -0.0027(6) -0.0013(6) -0.0003(6)
C2 0.0172(7) 0.0370(8) 0.0240(7) 0.0004(6) -0.0008(5) 0.0005(6)
C3 0.0168(7) 0.0368(8) 0.0285(8) 0.0005(6) -0.0030(6) -0.0004(6)
C4 0.0148(6) 0.0396(8) 0.0294(8) 0.0023(6) -0.0031(5) 0.0012(6)
C5 0.0187(7) 0.0338(8) 0.0309(8) 0.0016(6) -0.0015(6) 0.0011(6)
C6 0.0169(7) 0.0355(8) 0.0302(8) 0.0018(6) -0.0035(6) -0.0014(6)
C7 0.0162(7) 0.0365(8) 0.0238(7) 0.0011(6) -0.0012(5) 0.0008(6)
C8 0.0161(6) 0.0357(8) 0.0243(7) 0.0014(6) -0.0011(5) 0.0004(5)
C9 0.0181(7) 0.0364(8) 0.0306(8) 0.0041(6) -0.0016(6) -0.0001(6)
C10 0.0164(7) 0.0424(9) 0.0272(8) 0.0031(6) -0.0026(6) -0.0031(6)
C11 0.0143(6) 0.0453(9) 0.0260(8) 0.0016(6) -0.0044(5) 0.0045(6)
C12 0.0196(7) 0.0356(8) 0.0253(8) -0.0022(6) -0.0029(6) 0.0051(6)
C13 0.0172(7) 0.0363(8) 0.0220(7) -0.0014(6) 0.0000(5) 0.0024(6)
C14 0.0195(7) 0.0357(8) 0.0232(7) -0.0035(6) 0.0003(5) 0.0026(6)
C15 0.0155(7) 0.0368(8) 0.0474(10) 0.0006(7) -0.0072(6) -0.0018(6)
C16 0.0235(8) 0.0341(8) 0.0439(10) -0.0053(7) -0.0044(7) 0.0014(6)
C17 0.0240(8) 0.0407(9) 0.0597(11) 0.0159(8) -0.0126(7) -0.0092(7)
C18 0.0229(8) 0.0492(10) 0.0391(9) -0.0017(7) -0.0058(7) 0.0109(7)
C19 0.0209(7) 0.0350(8) 0.0390(9) -0.0020(7) -0.0064(6) 0.0011(6)
C20 0.0253(11) 0.0339(10) 0.0315(15) -0.0006(12) -0.0056(10) 0.0007(8)
N1 0.0232(9) 0.0327(9) 0.0327(13) -0.0004(10) -0.0055(9) -0.0014(7)
C21 0.0234(15) 0.0373(10) 0.047(3) -0.0055(13) 0.0021(16) -0.0051(9)
C23 0.0437(11) 0.0344(12) 0.031(4) 0.0024(12) -0.0110(13) 0.0089(8)
C22 0.0446(10) 0.0366(9) 0.0401(10) -0.0013(7) 0.0008(8) -0.0012(7)
C20' 0.0232(9) 0.0327(9) 0.0327(13) -0.0004(10) -0.0055(9) -0.0014(7)
N1' 0.0253(11) 0.0339(10) 0.0315(15) -0.0006(12) -0.0056(10) 0.0007(8)
C21' 0.0234(15) 0.0373(10) 0.047(3) -0.0055(13) 0.0021(16) -0.0051(9)
C23' 0.0437(11) 0.0344(12) 0.031(4) 0.0024(12) -0.0110(13) 0.0089(8)
C24 0.0222(7) 0.0375(8) 0.0317(8) -0.0072(7) -0.0060(6) 0.0038(6)
C25 0.0217(7) 0.0275(7) 0.0272(8) -0.0018(6) -0.0022(6) 0.0007(5)
C26 0.0208(7) 0.0246(7) 0.0260(7) -0.0020(6) -0.0008(5) -0.0014(5)
C27 0.0218(7) 0.0313(8) 0.0291(8) 0.0002(6) -0.0045(6) -0.0033(6)
C28 0.0293(8) 0.0287(8) 0.0396(9) -0.0018(6) -0.0069(7) -0.0072(6)
C29 0.0316(8) 0.0233(7) 0.0390(9) -0.0010(6) -0.0040(7) -0.0042(6)
C30 0.0228(7) 0.0251(7) 0.0334(8) -0.0023(6) -0.0025(6) 0.0007(6)
C31 0.0206(7) 0.0236(7) 0.0285(8) -0.0031(6) -0.0008(6) -0.0008(5)
_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 O8 1.4329(14) . ?
S1 O10 1.4357(13) . ?
S1 O9 1.4799(12) . ?
S1 C30 1.7655(15) . ?
O1 C4 1.3716(17) . ?
O1 C15 1.4346(17) . ?
O2 C5 1.3574(18) . ?
O2 C16 1.4391(18) . ?
O3 C10 1.3720(17) . ?
O3 C17 1.429(2) . ?
O4 C11 1.3704(17) . ?
O4 C18 1.4335(19) . ?
O5 C25 1.3267(16) . ?
O5 H5 0.8400 . ?
O6 C25 1.2338(17) . ?
O7 C27 1.3485(17) . ?
O7 H7 0.8400 . ?
C1 C14 1.371(2) . ?
C1 C2 1.442(2) . ?
C1 C19 1.521(2) . ?
C2 C7 1.413(2) . ?
C2 C3 1.4296(19) . ?
C3 C4 1.364(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.425(2) . ?
C5 C6 1.375(2) . ?
C6 C7 1.413(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.4516(19) . ?
C8 C9 1.413(2) . ?
C8 C13 1.414(2) . ?
C9 C10 1.378(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.413(2) . ?
C11 C12 1.372(2) . ?
C12 C13 1.4264(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.439(2) . ?
C14 C24 1.510(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20' 1.485(5) . ?
C19 N1 1.494(2) . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9599 . ?
C19 H19D 0.9600 . ?
C20 N1 1.505(3) . ?
C20 C23 1.515(6) . ?
C20 C24 1.543(3) . ?
C20 H20 1.0000 . ?
N1 C21 1.487(5) . ?
N1 H1 0.9300 . ?
C21 C22 1.537(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C22 1.533(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21' 1.539(9) . ?
C22 C23' 1.551(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9599 . ?
C22 H22D 0.9600 . ?
C20' N1' 1.506(5) . ?
C20' C21' 1.541(9) . ?
C20' H20' 1.0000 . ?
N1' C24 1.444(4) . ?
N1' C23' 1.490(9) . ?
N1' H1' 0.9300 . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C25 C26 1.465(2) . ?
C26 C31 1.3991(19) . ?
C26 C27 1.4104(19) . ?
C27 C28 1.396(2) . ?
C28 C29 1.376(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(2) . ?
C31 H31 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
O8 S1 O10 115.84(9) . . ?
O8 S1 O9 110.50(8) . . ?
O10 S1 O9 110.94(8) . . ?
O8 S1 C30 106.72(7) . . ?
O10 S1 C30 107.77(7) . . ?
O9 S1 C30 104.29(7) . . ?
C4 O1 C15 116.72(12) . . ?
C5 O2 C16 116.78(11) . . ?
C10 O3 C17 116.89(11) . . ?
C11 O4 C18 116.56(12) . . ?
C25 O5 H5 109.5 . . ?
C27 O7 H7 109.5 . . ?
C14 C1 C2 120.70(13) . . ?
C14 C1 C19 121.53(14) . . ?
C2 C1 C19 117.77(12) . . ?
C7 C2 C3 118.77(14) . . ?
C7 C2 C1 119.56(12) . . ?
C3 C2 C1 121.66(13) . . ?
C4 C3 C2 121.03(14) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 O1 125.46(13) . . ?
C3 C4 C5 120.28(13) . . ?
O1 C4 C5 114.26(13) . . ?
O2 C5 C6 124.85(13) . . ?
O2 C5 C4 115.85(12) . . ?
C6 C5 C4 119.30(14) . . ?
C5 C6 C7 121.64(13) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C2 118.95(13) . . ?
C6 C7 C8 121.15(13) . . ?
C2 C7 C8 119.86(13) . . ?
C9 C8 C13 118.97(13) . . ?
C9 C8 C7 121.94(14) . . ?
C13 C8 C7 119.08(13) . . ?
C10 C9 C8 121.20(14) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
O3 C10 C9 124.73(14) . . ?
O3 C10 C11 115.10(12) . . ?
C9 C10 C11 120.16(13) . . ?
O4 C11 C12 125.34(14) . . ?
O4 C11 C10 115.02(13) . . ?
C12 C11 C10 119.63(13) . . ?
C11 C12 C13 121.35(14) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C8 C13 C12 118.69(13) . . ?
C8 C13 C14 120.04(12) . . ?
C12 C13 C14 121.27(13) . . ?
C1 C14 C13 120.71(14) . . ?
C1 C14 C24 121.99(13) . . ?
C13 C14 C24 117.30(12) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20' C19 N1 31.15(19) . . ?
C20' C19 C1 110.5(2) . . ?
N1 C19 C1 111.95(13) . . ?
C20' C19 H19A 81.3 . . ?
N1 C19 H19A 109.3 . . ?
C1 C19 H19A 109.2 . . ?
C20' C19 H19B 133.1 . . ?
N1 C19 H19B 109.1 . . ?
C1 C19 H19B 109.2 . . ?
H19A C19 H19B 108.0 . . ?
C20' C19 H19C 109.3 . . ?
N1 C19 H19C 131.3 . . ?
C1 C19 H19C 109.5 . . ?
H19A C19 H19C 30.7 . . ?
H19B C19 H19C 79.5 . . ?
C20' C19 H19D 109.7 . . ?
N1 C19 H19D 80.7 . . ?
C1 C19 H19D 109.7 . . ?
H19A C19 H19D 131.9 . . ?
H19B C19 H19D 31.3 . . ?
H19C C19 H19D 108.2 . . ?
N1 C20 C23 104.2(3) . . ?
N1 C20 C24 107.67(19) . . ?
C23 C20 C24 116.4(3) . . ?
N1 C20 H20 109.4 . . ?
C23 C20 H20 109.4 . . ?
C24 C20 H20 109.4 . . ?
C21 N1 C19 119.1(2) . . ?
C21 N1 C20 105.0(2) . . ?
C19 N1 C20 111.52(18) . . ?
C21 N1 H1 106.8 . . ?
C19 N1 H1 106.8 . . ?
C20 N1 H1 106.8 . . ?
N1 C21 C22 105.6(3) . . ?
N1 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
N1 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.8 . . ?
C20 C23 C22 100.6(3) . . ?
C20 C23 H23A 111.6 . . ?
C22 C23 H23A 111.6 . . ?
C20 C23 H23B 111.6 . . ?
C22 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
C23 C22 C21 106.7(3) . . ?
C23 C22 C21' 108.1(4) . . ?
C21 C22 C21' 14.5(6) . . ?
C23 C22 C23' 10.8(9) . . ?
C21 C22 C23' 99.3(4) . . ?
C21' C22 C23' 102.9(6) . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22A 110.4 . . ?
C21' C22 H22A 96.9 . . ?
C23' C22 H22A 121.1 . . ?
C23 C22 H22B 110.2 . . ?
C21 C22 H22B 110.3 . . ?
C21' C22 H22B 121.5 . . ?
C23' C22 H22B 106.5 . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22C 99.9 . . ?
C21 C22 H22C 124.9 . . ?
C21' C22 H22C 110.9 . . ?
C23' C22 H22C 110.6 . . ?
H22A C22 H22C 15.1 . . ?
H22B C22 H22C 104.1 . . ?
C23 C22 H22D 116.9 . . ?
C21 C22 H22D 100.4 . . ?
C21' C22 H22D 111.3 . . ?
C23' C22 H22D 111.7 . . ?
H22A C22 H22D 111.2 . . ?
H22B C22 H22D 10.3 . . ?
H22C C22 H22D 109.2 . . ?
C19 C20' N1' 108.1(4) . . ?
C19 C20' C21' 113.2(5) . . ?
N1' C20' C21' 105.5(5) . . ?
C19 C20' H20' 110.0 . . ?
N1' C20' H20' 110.0 . . ?
C21' C20' H20' 110.0 . . ?
C24 N1' C23' 118.3(6) . . ?
C24 N1' C20' 111.6(3) . . ?
C23' N1' C20' 100.0(6) . . ?
C24 N1' H1' 108.8 . . ?
C23' N1' H1' 108.8 . . ?
C20' N1' H1' 108.8 . . ?
C22 C21' C20' 102.2(6) . . ?
C22 C21' H21C 111.3 . . ?
C20' C21' H21C 111.3 . . ?
C22 C21' H21D 111.3 . . ?
C20' C21' H21D 111.3 . . ?
H21C C21' H21D 109.2 . . ?
N1' C23' C22 110.7(7) . . ?
N1' C23' H23C 109.5 . . ?
C22 C23' H23C 109.5 . . ?
N1' C23' H23D 109.5 . . ?
C22 C23' H23D 109.5 . . ?
H23C C23' H23D 108.1 . . ?
N1' C24 C14 109.89(19) . . ?
N1' C24 C20 31.30(17) . . ?
C14 C24 C20 112.73(14) . . ?
N1' C24 H24A 81.5 . . ?
C14 C24 H24A 109.2 . . ?
C20 C24 H24A 108.9 . . ?
N1' C24 H24B 133.8 . . ?
C14 C24 H24B 109.0 . . ?
C20 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N1' C24 H24C 109.3 . . ?
C14 C24 H24C 109.8 . . ?
C20 C24 H24C 130.4 . . ?
H24A C24 H24C 30.6 . . ?
H24B C24 H24C 79.3 . . ?
N1' C24 H24D 110.0 . . ?
C14 C24 H24D 109.7 . . ?
C20 C24 H24D 80.3 . . ?
H24A C24 H24D 132.0 . . ?
H24B C24 H24D 31.7 . . ?
H24C C24 H24D 108.2 . . ?
O6 C25 O5 122.37(13) . . ?
O6 C25 C26 122.89(13) . . ?
O5 C25 C26 114.71(12) . . ?
C31 C26 C27 119.48(13) . . ?
C31 C26 C25 121.30(12) . . ?
C27 C26 C25 119.21(13) . . ?
O7 C27 C28 117.73(13) . . ?
O7 C27 C26 122.44(13) . . ?
C28 C27 C26 119.83(13) . . ?
C29 C28 C27 119.70(14) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.83(14) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.88(13) . . ?
C31 C30 S1 120.70(11) . . ?
C29 C30 S1 119.36(11) . . ?
C30 C31 C26 120.27(13) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
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
C14 C1 C2 C7 -2.3(2) . . . . ?
C19 C1 C2 C7 178.37(13) . . . . ?
C14 C1 C2 C3 176.54(13) . . . . ?
C19 C1 C2 C3 -2.8(2) . . . . ?
C7 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C4 -177.85(14) . . . . ?
C2 C3 C4 O1 179.21(13) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C15 O1 C4 C3 -4.1(2) . . . . ?
C15 O1 C4 C5 175.19(12) . . . . ?
C16 O2 C5 C6 9.9(2) . . . . ?
C16 O2 C5 C4 -169.31(13) . . . . ?
C3 C4 C5 O2 177.86(13) . . . . ?
O1 C4 C5 O2 -1.50(19) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
O1 C4 C5 C6 179.26(13) . . . . ?
O2 C5 C6 C7 -177.24(13) . . . . ?
C4 C5 C6 C7 1.9(2) . . . . ?
C5 C6 C7 C2 -1.0(2) . . . . ?
C5 C6 C7 C8 176.85(13) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
C1 C2 C7 C6 178.40(13) . . . . ?
C3 C2 C7 C8 -178.34(13) . . . . ?
C1 C2 C7 C8 0.5(2) . . . . ?
C6 C7 C8 C9 2.4(2) . . . . ?
C2 C7 C8 C9 -179.72(13) . . . . ?
C6 C7 C8 C13 -176.80(13) . . . . ?
C2 C7 C8 C13 1.1(2) . . . . ?
C13 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 C10 -179.18(13) . . . . ?
C17 O3 C10 C9 2.5(2) . . . . ?
C17 O3 C10 C11 -178.43(13) . . . . ?
C8 C9 C10 O3 178.81(13) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C18 O4 C11 C12 -1.4(2) . . . . ?
C18 O4 C11 C10 179.53(13) . . . . ?
O3 C10 C11 O4 0.16(19) . . . . ?
C9 C10 C11 O4 179.26(13) . . . . ?
O3 C10 C11 C12 -178.94(13) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
O4 C11 C12 C13 -178.97(13) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C7 C8 C13 C12 179.38(13) . . . . ?
C9 C8 C13 C14 179.83(13) . . . . ?
C7 C8 C13 C14 -0.9(2) . . . . ?
C11 C12 C13 C8 -0.2(2) . . . . ?
C11 C12 C13 C14 -179.87(13) . . . . ?
C2 C1 C14 C13 2.4(2) . . . . ?
C19 C1 C14 C13 -178.23(13) . . . . ?
C2 C1 C14 C24 -177.69(13) . . . . ?
C19 C1 C14 C24 1.6(2) . . . . ?
C8 C13 C14 C1 -0.8(2) . . . . ?
C12 C13 C14 C1 178.86(13) . . . . ?
C8 C13 C14 C24 179.29(13) . . . . ?
C12 C13 C14 C24 -1.0(2) . . . . ?
C14 C1 C19 C20' -18.6(3) . . . . ?
C2 C1 C19 C20' 160.7(3) . . . . ?
C14 C1 C19 N1 14.8(2) . . . . ?
C2 C1 C19 N1 -165.83(14) . . . . ?
C20' C19 N1 C21 -78.3(5) . . . . ?
C1 C19 N1 C21 -171.9(2) . . . . ?
C20' C19 N1 C20 44.3(4) . . . . ?
C1 C19 N1 C20 -49.3(2) . . . . ?
C23 C20 N1 C21 -39.3(4) . . . . ?
C24 C20 N1 C21 -163.5(2) . . . . ?
C23 C20 N1 C19 -169.6(3) . . . . ?
C24 C20 N1 C19 66.2(2) . . . . ?
C19 N1 C21 C22 145.6(2) . . . . ?
C20 N1 C21 C22 19.9(3) . . . . ?
N1 C20 C23 C22 41.6(5) . . . . ?
C24 C20 C23 C22 159.9(3) . . . . ?
C20 C23 C22 C21 -29.2(5) . . . . ?
C20 C23 C22 C21' -14.0(7) . . . . ?
C20 C23 C22 C23' -77(4) . . . . ?
N1 C21 C22 C23 6.2(5) . . . . ?
N1 C21 C22 C21' -92(2) . . . . ?
N1 C21 C22 C23' 14.2(8) . . . . ?
N1 C19 C20' N1' -48.9(3) . . . . ?
C1 C19 C20' N1' 49.9(4) . . . . ?
N1 C19 C20' C21' 67.6(6) . . . . ?
C1 C19 C20' C21' 166.4(5) . . . . ?
C19 C20' N1' C24 -70.9(5) . . . . ?
C21' C20' N1' C24 167.7(5) . . . . ?
C19 C20' N1' C23' 163.1(8) . . . . ?
C21' C20' N1' C23' 41.7(9) . . . . ?
C23 C22 C21' C20' 13.7(8) . . . . ?
C21 C22 C21' C20' 101(2) . . . . ?
C23' C22 C21' C20' 23.6(11) . . . . ?
C19 C20' C21' C22 -159.9(5) . . . . ?
N1' C20' C21' C22 -41.9(8) . . . . ?
C24 N1' C23' C22 -147.7(8) . . . . ?
C20' N1' C23' C22 -26.4(13) . . . . ?
C23 C22 C23' N1' 121(5) . . . . ?
C21 C22 C23' N1' -12.8(13) . . . . ?
C21' C22 C23' N1' 1.6(14) . . . . ?
C23' N1' C24 C14 166.9(9) . . . . ?
C20' N1' C24 C14 51.7(4) . . . . ?
C23' N1' C24 C20 65.6(9) . . . . ?
C20' N1' C24 C20 -49.6(4) . . . . ?
C1 C14 C24 N1' -18.0(3) . . . . ?
C13 C14 C24 N1' 161.9(2) . . . . ?
C1 C14 C24 C20 15.6(2) . . . . ?
C13 C14 C24 C20 -164.57(16) . . . . ?
N1 C20 C24 N1' 43.6(3) . . . . ?
C23 C20 C24 N1' -72.8(5) . . . . ?
N1 C20 C24 C14 -47.6(2) . . . . ?
C23 C20 C24 C14 -164.0(4) . . . . ?
O6 C25 C26 C31 177.33(14) . . . . ?
O5 C25 C26 C31 -0.8(2) . . . . ?
O6 C25 C26 C27 -2.0(2) . . . . ?
O5 C25 C26 C27 179.84(13) . . . . ?
C31 C26 C27 O7 179.19(13) . . . . ?
C25 C26 C27 O7 -1.4(2) . . . . ?
C31 C26 C27 C28 -0.6(2) . . . . ?
C25 C26 C27 C28 178.80(14) . . . . ?
O7 C27 C28 C29 -179.70(14) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C28 C29 C30 C31 0.3(2) . . . . ?
C28 C29 C30 S1 -176.86(12) . . . . ?
O8 S1 C30 C31 -110.20(13) . . . . ?
O10 S1 C30 C31 14.84(15) . . . . ?
O9 S1 C30 C31 132.81(12) . . . . ?
O8 S1 C30 C29 66.92(14) . . . . ?
O10 S1 C30 C29 -168.04(13) . . . . ?
O9 S1 C30 C29 -50.07(14) . . . . ?
C29 C30 C31 C26 -0.8(2) . . . . ?
S1 C30 C31 C26 176.32(11) . . . . ?
C27 C26 C31 C30 0.9(2) . . . . ?
C25 C26 C31 C30 -178.42(13) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1' O9 0.93 1.91 2.810(5) 162.8 2_655
N1 H1 O9 0.93 1.80 2.695(3) 161.2 2_655
O7 H7 O6 0.84 1.85 2.5845(17) 145.9 .
O5 H5 O9 0.84 1.77 2.6033(17) 170.1 4_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.408 0.092 0.500 565 127 ' '
2 0.395 -0.106 1.000 565 127 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.045


data_m110411d1
_database_code_depnum_ccdc_archive 'CCDC 918938'
#TrackingRef '918938-m110411d.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Cl N O5'
_chemical_formula_sum            'C25 H32 Cl N O5'
_chemical_formula_weight         461.97
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   13.8857(15)
_cell_length_b                   16.496(2)
_cell_length_c                   19.620(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.266(8)
_cell_angle_gamma                90.00
_cell_volume                     4494.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7342
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.9
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_T_max  0.9755
_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  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            20942
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.86
_reflns_number_total             5349
_reflns_number_gt                3402
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_refine_special_details          
;
eadp c4 n1'
eadp n1 c4'
sadi .01 c4 n1 c4' n1'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         5349
_refine_ls_number_parameters     302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.39196(4) 0.02440(3) 0.63415(3) 0.03301(17) Uani 1 1 d . . .
O1 O 0.11495(11) 0.78076(8) 0.34166(6) 0.0245(3) Uani 1 1 d . . .
O2 O 0.10739(10) 0.92075(8) 0.39596(6) 0.0233(3) Uani 1 1 d . A .
O3 O 0.12288(10) 0.95900(8) 0.76641(6) 0.0247(3) Uani 1 1 d . . .
O4 O 0.12198(11) 0.82998(9) 0.83994(6) 0.0254(3) Uani 1 1 d . A .
O5 O 0.19085(11) 0.05953(10) 0.56496(7) 0.0343(4) Uani 1 1 d . . .
H5 H 0.2449 0.0543 0.5838 0.051 Uiso 1 1 calc R . .
C25 C 0.15725(18) 0.13995(14) 0.57429(12) 0.0385(6) Uani 1 1 d . . .
H25A H 0.1597 0.1538 0.6228 0.058 Uiso 1 1 calc R . .
H25B H 0.0907 0.1441 0.5578 0.058 Uiso 1 1 calc R . .
H25C H 0.1981 0.1775 0.5487 0.058 Uiso 1 1 calc R . .
C1 C 0.1321(2) 0.41400(14) 0.55905(12) 0.0529(8) Uani 1 1 d . . .
H1A H 0.0842 0.3924 0.5286 0.064 Uiso 0.496(3) 1 d PR A 1
H1B H 0.1935 0.4136 0.5368 0.064 Uiso 0.496(3) 1 d PR A 1
H1C H 0.0678 0.4173 0.5412 0.064 Uiso 0.504(3) 1 d PR A 2
H1D H 0.1736 0.3907 0.5253 0.064 Uiso 0.504(3) 1 d PR A 2
C2 C 0.13520(18) 0.36640(13) 0.62409(11) 0.0336(5) Uani 1 1 d . A .
H2A H 0.1948 0.3336 0.6267 0.040 Uiso 1 1 calc R . .
H2B H 0.0791 0.3296 0.6270 0.040 Uiso 1 1 calc R . .
C3 C 0.13283(18) 0.42896(13) 0.68177(11) 0.0350(6) Uani 1 1 d . . .
H3A H 0.1769 0.4143 0.7176 0.042 Uiso 0.496(3) 1 d PR A 1
H3B H 0.0693 0.4342 0.7003 0.042 Uiso 0.496(3) 1 d PR A 1
H3C H 0.1942 0.4324 0.7043 0.042 Uiso 0.504(3) 1 d PR A 2
H3D H 0.0843 0.4155 0.7146 0.042 Uiso 0.504(3) 1 d PR A 2
N1 N 0.1045(3) 0.5032(2) 0.58235(18) 0.0248(6) Uani 0.496(3) 1 d PD A 1
H1E H 0.0391 0.5077 0.5917 0.030 Uiso 0.496(3) 1 calc PR A 1
C4 C 0.1644(3) 0.5079(3) 0.6462(2) 0.0207(7) Uani 0.496(3) 1 d PD A 1
H4A H 0.2347 0.5068 0.6354 0.025 Uiso 0.496(3) 1 calc PR A 1
N1' N 0.1089(3) 0.5077(2) 0.64507(17) 0.0207(7) Uani 0.504(3) 1 d PD A 2
H1'A H 0.0437 0.5094 0.6340 0.025 Uiso 0.504(3) 1 calc PR A 2
C4' C 0.1683(4) 0.4985(3) 0.5818(2) 0.0248(6) Uani 0.504(3) 1 d PD A 2
H4'A H 0.2390 0.4993 0.5915 0.030 Uiso 0.504(3) 1 calc PR A 2
C5 C 0.13795(16) 0.58321(12) 0.68316(10) 0.0249(5) Uani 1 1 d . . .
H5A H 0.1841 0.5928 0.7189 0.030 Uiso 0.496(3) 1 d PR A 1
H5B H 0.0760 0.5756 0.7038 0.030 Uiso 0.496(3) 1 d PR A 1
H5C H 0.2021 0.5764 0.7008 0.030 Uiso 0.504(3) 1 d PR A 2
H5D H 0.0953 0.5915 0.7209 0.030 Uiso 0.504(3) 1 d PR A 2
C6 C 0.13459(14) 0.65622(12) 0.63656(9) 0.0191(4) Uani 1 1 d . A .
C7 C 0.13132(14) 0.73488(12) 0.66836(9) 0.0182(4) Uani 1 1 d . . .
C8 C 0.12989(14) 0.74266(12) 0.74059(9) 0.0204(4) Uani 1 1 d . A .
H8 H 0.1319 0.6953 0.7681 0.024 Uiso 1 1 calc R . .
C9 C 0.12566(14) 0.81703(12) 0.77106(9) 0.0208(4) Uani 1 1 d . . .
C10 C 0.12472(14) 0.88810(12) 0.73035(9) 0.0198(4) Uani 1 1 d . A .
C11 C 0.12651(14) 0.88213(11) 0.66074(9) 0.0184(4) Uani 1 1 d . . .
H11 H 0.1266 0.9301 0.6340 0.022 Uiso 1 1 calc R A .
C12 C 0.12828(14) 0.80543(12) 0.62776(9) 0.0176(4) Uani 1 1 d . A .
C13 C 0.12497(13) 0.79740(12) 0.55420(9) 0.0171(4) Uani 1 1 d . . .
C14 C 0.11820(13) 0.86607(12) 0.51072(9) 0.0180(4) Uani 1 1 d . A .
H14 H 0.1161 0.9187 0.5303 0.022 Uiso 1 1 calc R . .
C15 C 0.11459(14) 0.85819(12) 0.44143(9) 0.0183(4) Uani 1 1 d . . .
C16 C 0.11903(14) 0.78006(12) 0.41123(9) 0.0191(4) Uani 1 1 d . A .
C17 C 0.12574(14) 0.71278(12) 0.45202(9) 0.0195(4) Uani 1 1 d . . .
H17 H 0.1287 0.6606 0.4316 0.023 Uiso 1 1 calc R A .
C18 C 0.12828(13) 0.71948(11) 0.52413(9) 0.0168(4) Uani 1 1 d . A .
C19 C 0.13383(14) 0.64889(12) 0.56732(9) 0.0198(4) Uani 1 1 d . . .
C20 C 0.13692(17) 0.56662(12) 0.53328(10) 0.0269(5) Uani 1 1 d . A .
H20A H 0.0955 0.5667 0.4939 0.032 Uiso 0.496(3) 1 d PR A 1
H20B H 0.2013 0.5549 0.5187 0.032 Uiso 0.496(3) 1 d PR A 1
H20C H 0.0741 0.5540 0.5155 0.032 Uiso 0.504(3) 1 d PR A 2
H20D H 0.1808 0.5689 0.4957 0.032 Uiso 0.504(3) 1 d PR A 2
C21 C 0.12330(16) 0.70461(12) 0.30787(9) 0.0251(5) Uani 1 1 d . . .
H21A H 0.1843 0.6789 0.3208 0.038 Uiso 1 1 calc R . .
H21B H 0.1217 0.7131 0.2584 0.038 Uiso 1 1 calc R . .
H21C H 0.0696 0.6695 0.3211 0.038 Uiso 1 1 calc R . .
C22 C 0.07445(16) 0.99701(12) 0.42190(9) 0.0241(5) Uani 1 1 d . . .
H22A H 0.0115 0.9898 0.4435 0.036 Uiso 1 1 calc R A .
H22B H 0.0686 1.0359 0.3844 0.036 Uiso 1 1 calc R . .
H22C H 0.1207 1.0175 0.4556 0.036 Uiso 1 1 calc R . .
C23 C 0.12309(16) 1.03335(12) 0.72810(10) 0.0258(5) Uani 1 1 d . . .
H23A H 0.1830 1.0374 0.7021 0.039 Uiso 1 1 calc R . .
H23B H 0.1184 1.0794 0.7594 0.039 Uiso 1 1 calc R . .
H23C H 0.0680 1.0339 0.6967 0.039 Uiso 1 1 calc R . .
C24 C 0.11499(16) 0.75947(13) 0.88223(9) 0.0272(5) Uani 1 1 d . . .
H24A H 0.0576 0.7283 0.8693 0.041 Uiso 1 1 calc R A .
H24B H 0.1101 0.7760 0.9301 0.041 Uiso 1 1 calc R . .
H24C H 0.1725 0.7258 0.8762 0.041 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0302(3) 0.0348(3) 0.0340(3) -0.0031(2) -0.0037(2) 0.0000(3)
O1 0.0420(9) 0.0185(7) 0.0129(6) -0.0038(6) -0.0018(6) 0.0047(7)
O2 0.0369(9) 0.0181(7) 0.0148(7) 0.0014(6) 0.0004(6) 0.0046(7)
O3 0.0392(9) 0.0180(7) 0.0168(7) -0.0027(6) -0.0019(6) 0.0038(7)
O4 0.0391(9) 0.0246(8) 0.0124(7) 0.0015(6) -0.0006(6) 0.0034(7)
O5 0.0373(10) 0.0320(9) 0.0336(9) -0.0028(7) -0.0110(7) 0.0002(8)
C25 0.0365(14) 0.0272(13) 0.0518(15) 0.0046(11) -0.0097(12) -0.0030(11)
C1 0.105(3) 0.0184(12) 0.0354(13) -0.0030(10) 0.0114(15) -0.0151(15)
C2 0.0373(14) 0.0217(11) 0.0417(13) -0.0009(10) -0.0024(11) 0.0049(11)
C3 0.0559(16) 0.0185(11) 0.0303(12) 0.0087(9) -0.0092(11) -0.0028(11)
N1 0.0299(17) 0.0169(12) 0.0277(13) 0.0012(10) 0.0011(17) 0.0014(17)
C4 0.0240(18) 0.0172(12) 0.0209(12) 0.0023(9) -0.0020(18) -0.0006(19)
N1' 0.0240(18) 0.0172(12) 0.0209(12) 0.0023(9) -0.0020(18) -0.0006(19)
C4' 0.0299(17) 0.0169(12) 0.0277(13) 0.0012(10) 0.0011(17) 0.0014(17)
C5 0.0345(13) 0.0189(10) 0.0213(10) 0.0019(8) -0.0048(9) -0.0021(10)
C6 0.0189(10) 0.0190(10) 0.0194(10) 0.0014(8) -0.0012(8) 0.0006(9)
C7 0.0178(10) 0.0180(10) 0.0187(9) -0.0004(8) -0.0019(8) 0.0002(9)
C8 0.0224(11) 0.0201(10) 0.0187(10) 0.0052(8) -0.0012(8) 0.0013(9)
C9 0.0222(11) 0.0253(11) 0.0148(9) 0.0005(8) -0.0021(8) 0.0014(9)
C10 0.0238(11) 0.0185(10) 0.0171(9) -0.0021(8) -0.0005(8) 0.0020(9)
C11 0.0216(11) 0.0160(10) 0.0176(10) 0.0011(8) -0.0016(8) 0.0019(9)
C12 0.0173(10) 0.0192(10) 0.0162(9) 0.0003(8) -0.0012(8) 0.0011(8)
C13 0.0162(10) 0.0182(10) 0.0168(9) -0.0003(8) -0.0002(8) -0.0005(8)
C14 0.0224(11) 0.0160(9) 0.0157(9) -0.0023(8) 0.0003(8) 0.0014(9)
C15 0.0196(11) 0.0168(10) 0.0184(9) 0.0024(8) 0.0001(8) 0.0017(8)
C16 0.0217(11) 0.0220(10) 0.0138(9) -0.0016(8) -0.0008(8) 0.0005(9)
C17 0.0234(11) 0.0153(10) 0.0198(10) -0.0022(8) -0.0014(8) -0.0008(9)
C18 0.0172(10) 0.0169(10) 0.0165(9) -0.0008(8) -0.0015(8) 0.0002(8)
C19 0.0207(11) 0.0162(10) 0.0224(10) 0.0009(8) 0.0005(9) -0.0013(9)
C20 0.0411(14) 0.0179(11) 0.0218(10) 0.0022(8) 0.0007(10) -0.0045(10)
C21 0.0339(13) 0.0226(11) 0.0188(10) -0.0059(8) -0.0021(9) 0.0021(10)
C22 0.0368(13) 0.0168(10) 0.0187(10) 0.0024(8) -0.0004(9) 0.0052(10)
C23 0.0367(13) 0.0209(11) 0.0198(10) 0.0013(8) -0.0021(9) 0.0002(10)
C24 0.0341(13) 0.0288(12) 0.0187(10) 0.0064(9) 0.0000(9) 0.0027(10)
_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 C16 1.366(2) . ?
O1 C21 1.425(2) . ?
O2 C15 1.368(2) . ?
O2 C22 1.433(2) . ?
O3 C10 1.367(2) . ?
O3 C23 1.438(2) . ?
O4 C9 1.369(2) . ?
O4 C24 1.432(2) . ?
O5 C25 1.418(3) . ?
O5 H5 0.8400 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 C2 1.499(3) . ?
C1 C4' 1.547(5) . ?
C1 N1 1.588(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9599 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.532(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1' 1.521(4) . ?
C3 C4 1.542(5) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9599 . ?
N1 C20 1.493(4) . ?
N1 C4 1.503(5) . ?
N1 H1E 0.9300 . ?
C4 C5 1.486(5) . ?
C4 H4A 1.0000 . ?
N1' C4' 1.502(5) . ?
N1' C5 1.507(4) . ?
N1' H1'A 0.9300 . ?
C4' C20 1.534(5) . ?
C4' H4'A 1.0000 . ?
C5 C6 1.513(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C6 C19 1.364(3) . ?
C6 C7 1.441(3) . ?
C7 C12 1.411(3) . ?
C7 C8 1.423(3) . ?
C8 C9 1.366(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.421(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.450(2) . ?
C13 C18 1.415(3) . ?
C13 C14 1.421(2) . ?
C14 C15 1.366(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.419(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.442(2) . ?
C19 C20 1.513(3) . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9601 . ?
C20 H20D 0.9601 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C16 O1 C21 117.01(15) . . ?
C15 O2 C22 116.96(13) . . ?
C10 O3 C23 117.32(14) . . ?
C9 O4 C24 116.61(15) . . ?
C25 O5 H5 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C1 C4' 102.6(2) . . ?
C2 C1 N1 104.3(2) . . ?
C4' C1 N1 32.94(19) . . ?
C2 C1 H1A 110.6 . . ?
C4' C1 H1A 137.4 . . ?
N1 C1 H1A 110.8 . . ?
C2 C1 H1B 111.2 . . ?
C4' C1 H1B 81.4 . . ?
N1 C1 H1B 110.7 . . ?
H1A C1 H1B 109.2 . . ?
C2 C1 H1C 111.4 . . ?
C4' C1 H1C 110.7 . . ?
N1 C1 H1C 80.0 . . ?
H1A C1 H1C 32.1 . . ?
H1B C1 H1C 131.4 . . ?
C2 C1 H1D 111.2 . . ?
C4' C1 H1D 111.4 . . ?
N1 C1 H1D 135.8 . . ?
H1A C1 H1D 80.8 . . ?
H1B C1 H1D 31.3 . . ?
H1C C1 H1D 109.4 . . ?
C1 C2 C3 105.98(17) . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1' C3 C2 103.3(2) . . ?
N1' C3 C4 29.16(18) . . ?
C2 C3 C4 103.1(2) . . ?
N1' C3 H3A 134.3 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 111.2 . . ?
N1' C3 H3B 84.4 . . ?
C2 C3 H3B 111.3 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.3 . . ?
N1' C3 H3C 111.0 . . ?
C2 C3 H3C 111.0 . . ?
C4 C3 H3C 84.5 . . ?
H3A C3 H3C 27.9 . . ?
H3B C3 H3C 129.4 . . ?
N1' C3 H3D 111.3 . . ?
C2 C3 H3D 110.9 . . ?
C4 C3 H3D 134.5 . . ?
H3A C3 H3D 84.2 . . ?
H3B C3 H3D 28.1 . . ?
H3C C3 H3D 109.2 . . ?
C20 N1 C4 109.5(3) . . ?
C20 N1 C1 112.9(3) . . ?
C4 N1 C1 98.9(3) . . ?
C20 N1 H1E 111.6 . . ?
C4 N1 H1E 111.6 . . ?
C1 N1 H1E 111.6 . . ?
C5 C4 N1 108.2(3) . . ?
C5 C4 C3 114.4(3) . . ?
N1 C4 C3 100.2(3) . . ?
C5 C4 H4A 111.2 . . ?
N1 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C4' N1' C5 110.3(3) . . ?
C4' N1' C3 100.7(3) . . ?
C5 N1' C3 114.4(3) . . ?
C4' N1' H1'A 110.3 . . ?
C5 N1' H1'A 110.3 . . ?
C3 N1' H1'A 110.3 . . ?
N1' C4' C20 106.5(3) . . ?
N1' C4' C1 98.6(3) . . ?
C20 C4' C1 113.0(3) . . ?
N1' C4' H4'A 112.6 . . ?
C20 C4' H4'A 112.6 . . ?
C1 C4' H4'A 112.6 . . ?
C4 C5 N1' 29.85(19) . . ?
C4 C5 C6 112.2(2) . . ?
N1' C5 C6 110.56(19) . . ?
C4 C5 H5A 109.1 . . ?
N1' C5 H5A 132.4 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 108.7 . . ?
N1' C5 H5B 82.1 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5C 81.2 . . ?
N1' C5 H5C 109.2 . . ?
C6 C5 H5C 109.6 . . ?
H5A C5 H5C 30.9 . . ?
H5B C5 H5C 131.6 . . ?
C4 C5 H5D 130.6 . . ?
N1' C5 H5D 109.6 . . ?
C6 C5 H5D 109.6 . . ?
H5A C5 H5D 80.0 . . ?
H5B C5 H5D 30.3 . . ?
H5C C5 H5D 108.2 . . ?
C19 C6 C7 120.75(18) . . ?
C19 C6 C5 122.10(18) . . ?
C7 C6 C5 117.15(16) . . ?
C12 C7 C8 119.16(17) . . ?
C12 C7 C6 119.96(16) . . ?
C8 C7 C6 120.87(17) . . ?
C9 C8 C7 121.17(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 O4 125.03(17) . . ?
C8 C9 C10 119.74(17) . . ?
O4 C9 C10 115.23(17) . . ?
O3 C10 C11 125.31(18) . . ?
O3 C10 C9 114.58(16) . . ?
C11 C10 C9 120.11(18) . . ?
C10 C11 C12 121.23(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 118.55(16) . . ?
C7 C12 C13 119.17(17) . . ?
C11 C12 C13 122.27(17) . . ?
C18 C13 C14 118.43(16) . . ?
C18 C13 C12 119.81(17) . . ?
C14 C13 C12 121.77(17) . . ?
C15 C14 C13 121.57(18) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 O2 125.42(17) . . ?
C14 C15 C16 120.00(18) . . ?
O2 C15 C16 114.58(15) . . ?
O1 C16 C17 126.33(17) . . ?
O1 C16 C15 114.05(16) . . ?
C17 C16 C15 119.61(16) . . ?
C16 C17 C18 121.33(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 119.05(17) . . ?
C13 C18 C19 119.35(16) . . ?
C17 C18 C19 121.60(17) . . ?
C6 C19 C18 120.92(18) . . ?
C6 C19 C20 121.27(18) . . ?
C18 C19 C20 117.80(16) . . ?
N1 C20 C19 109.6(2) . . ?
N1 C20 C4' 34.1(2) . . ?
C19 C20 C4' 113.1(2) . . ?
N1 C20 H20A 109.8 . . ?
C19 C20 H20A 109.6 . . ?
C4' C20 H20A 131.8 . . ?
N1 C20 H20B 109.6 . . ?
C19 C20 H20B 109.9 . . ?
C4' C20 H20B 77.0 . . ?
H20A C20 H20B 108.3 . . ?
N1 C20 H20C 78.8 . . ?
C19 C20 H20C 109.1 . . ?
C4' C20 H20C 108.8 . . ?
H20A C20 H20C 33.8 . . ?
H20B C20 H20C 133.9 . . ?
N1 C20 H20D 135.8 . . ?
C19 C20 H20D 108.9 . . ?
C4' C20 H20D 109.0 . . ?
H20A C20 H20D 76.2 . . ?
H20B C20 H20D 35.2 . . ?
H20C C20 H20D 107.9 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C4' C1 C2 C3 21.6(3) . . . . ?
N1 C1 C2 C3 -12.3(3) . . . . ?
C1 C2 C3 N1' 10.6(3) . . . . ?
C1 C2 C3 C4 -19.4(3) . . . . ?
C2 C1 N1 C20 155.6(3) . . . . ?
C4' C1 N1 C20 64.3(4) . . . . ?
C2 C1 N1 C4 40.0(3) . . . . ?
C4' C1 N1 C4 -51.4(4) . . . . ?
C20 N1 C4 C5 70.4(4) . . . . ?
C1 N1 C4 C5 -171.3(3) . . . . ?
C20 N1 C4 C3 -169.5(3) . . . . ?
C1 N1 C4 C3 -51.2(3) . . . . ?
N1' C3 C4 C5 66.6(5) . . . . ?
C2 C3 C4 C5 160.6(3) . . . . ?
N1' C3 C4 N1 -48.8(4) . . . . ?
C2 C3 C4 N1 45.1(3) . . . . ?
C2 C3 N1' C4' -39.7(3) . . . . ?
C4 C3 N1' C4' 53.4(5) . . . . ?
C2 C3 N1' C5 -158.0(2) . . . . ?
C4 C3 N1' C5 -64.9(5) . . . . ?
C5 N1' C4' C20 -69.0(4) . . . . ?
C3 N1' C4' C20 169.7(3) . . . . ?
C5 N1' C4' C1 173.8(3) . . . . ?
C3 N1' C4' C1 52.5(4) . . . . ?
C2 C1 C4' N1' -46.0(4) . . . . ?
N1 C1 C4' N1' 50.8(3) . . . . ?
C2 C1 C4' C20 -158.1(3) . . . . ?
N1 C1 C4' C20 -61.3(4) . . . . ?
N1 C4 C5 N1' 45.6(4) . . . . ?
C3 C4 C5 N1' -65.1(5) . . . . ?
N1 C4 C5 C6 -47.3(4) . . . . ?
C3 C4 C5 C6 -158.0(2) . . . . ?
C4' N1' C5 C4 -45.8(4) . . . . ?
C3 N1' C5 C4 66.9(5) . . . . ?
C4' N1' C5 C6 53.2(4) . . . . ?
C3 N1' C5 C6 165.9(2) . . . . ?
C4 C5 C6 C19 14.2(3) . . . . ?
N1' C5 C6 C19 -17.9(3) . . . . ?
C4 C5 C6 C7 -166.4(3) . . . . ?
N1' C5 C6 C7 161.6(2) . . . . ?
C19 C6 C7 C12 -0.7(3) . . . . ?
C5 C6 C7 C12 179.89(18) . . . . ?
C19 C6 C7 C8 178.55(19) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C6 C7 C8 C9 -179.23(19) . . . . ?
C7 C8 C9 O4 178.57(18) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C24 O4 C9 C8 -4.8(3) . . . . ?
C24 O4 C9 C10 175.13(17) . . . . ?
C23 O3 C10 C11 -0.2(3) . . . . ?
C23 O3 C10 C9 179.23(17) . . . . ?
C8 C9 C10 O3 -178.39(18) . . . . ?
O4 C9 C10 O3 1.7(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
O4 C9 C10 C11 -178.90(18) . . . . ?
O3 C10 C11 C12 -179.95(19) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C8 C7 C12 C11 1.7(3) . . . . ?
C6 C7 C12 C11 -179.10(17) . . . . ?
C8 C7 C12 C13 -177.00(17) . . . . ?
C6 C7 C12 C13 2.2(3) . . . . ?
C10 C11 C12 C7 -2.0(3) . . . . ?
C10 C11 C12 C13 176.61(19) . . . . ?
C7 C12 C13 C18 -2.2(3) . . . . ?
C11 C12 C13 C18 179.12(18) . . . . ?
C7 C12 C13 C14 177.62(18) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C15 -179.65(18) . . . . ?
C13 C14 C15 O2 179.51(18) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C22 O2 C15 C14 -18.4(3) . . . . ?
C22 O2 C15 C16 162.04(17) . . . . ?
C21 O1 C16 C17 -3.4(3) . . . . ?
C21 O1 C16 C15 177.32(17) . . . . ?
C14 C15 C16 O1 -179.85(18) . . . . ?
O2 C15 C16 O1 -0.2(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
O2 C15 C16 C17 -179.59(17) . . . . ?
O1 C16 C17 C18 -179.21(18) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C12 C13 C18 C17 -179.51(17) . . . . ?
C14 C13 C18 C19 -179.16(17) . . . . ?
C12 C13 C18 C19 0.7(3) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C16 C17 C18 C19 179.02(18) . . . . ?
C7 C6 C19 C18 -0.9(3) . . . . ?
C5 C6 C19 C18 178.50(18) . . . . ?
C7 C6 C19 C20 -179.80(19) . . . . ?
C5 C6 C19 C20 -0.4(3) . . . . ?
C13 C18 C19 C6 0.9(3) . . . . ?
C17 C18 C19 C6 -178.89(19) . . . . ?
C13 C18 C19 C20 179.80(18) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C4 N1 C20 C19 -55.0(4) . . . . ?
C1 N1 C20 C19 -164.1(2) . . . . ?
C4 N1 C20 C4' 47.5(4) . . . . ?
C1 N1 C20 C4' -61.6(4) . . . . ?
C6 C19 C20 N1 20.8(3) . . . . ?
C18 C19 C20 N1 -158.1(2) . . . . ?
C6 C19 C20 C4' -15.7(3) . . . . ?
C18 C19 C20 C4' 165.3(2) . . . . ?
N1' C4' C20 N1 -42.6(3) . . . . ?
C1 C4' C20 N1 64.6(4) . . . . ?
N1' C4' C20 C19 48.6(4) . . . . ?
C1 C4' C20 C19 155.8(3) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 Cl1 0.84 2.32 3.1531(16) 173.6 .
N1 H1E Cl1 0.93 2.23 3.145(4) 169.1 3_455
N1' H1'A Cl1 0.93 2.12 3.032(4) 165.6 3_455
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.068


data_r120321b1
_database_code_depnum_ccdc_archive 'CCDC 918939'
#TrackingRef '918939-r120321b.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24.78 H31.11 I N O4.78'
_chemical_formula_sum            'C24.78 H31.11 I N O4.78'
_chemical_formula_weight         546.29
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   14.507(3)
_cell_length_b                   16.714(3)
_cell_length_c                   20.116(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                90.00
_cell_volume                     4873.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      2.7083
_cell_measurement_theta_max      27.8346
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_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    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_T_max  0.8550
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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            20082
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4285
_reflns_number_gt                3564
_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          
;
eadp c4 n1'
eadp n1 c4'
sadi .01 c4 n1 c4' n1'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+17.9673P] where P=(Fo^2^+2Fc^2^)/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         4285
_refine_ls_number_parameters     282
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.38109(3) 0.03166(2) 0.63135(2) 0.05963(18) Uani 1 1 d . . .
O1 O 0.1192(3) 0.7816(2) 0.34728(17) 0.0558(11) Uani 1 1 d . . .
O2 O 0.1090(3) 0.9213(2) 0.39804(16) 0.0518(10) Uani 1 1 d . A .
O3 O 0.1213(3) 0.9665(2) 0.76015(17) 0.0543(10) Uani 1 1 d . . .
O4 O 0.1237(3) 0.8414(2) 0.83288(17) 0.0564(10) Uani 1 1 d . A .
C1 C 0.1376(6) 0.4254(3) 0.5656(3) 0.078(2) Uani 1 1 d . . .
H1A H 0.0897 0.4038 0.5352 0.093 Uiso 0.503(7) 1 d PR A 1
H1B H 0.1990 0.4250 0.5434 0.093 Uiso 0.503(7) 1 d PR A 1
H1C H 0.0732 0.4287 0.5478 0.093 Uiso 0.497(7) 1 d PR A 2
H1D H 0.1791 0.4020 0.5319 0.093 Uiso 0.497(7) 1 d PR A 2
C2 C 0.1373(5) 0.3804(3) 0.6298(3) 0.0633(17) Uani 1 1 d . A .
H2A H 0.1916 0.3445 0.6338 0.076 Uiso 1 1 calc R . .
H2B H 0.0807 0.3475 0.6319 0.076 Uiso 1 1 calc R . .
C3 C 0.1407(5) 0.4421(3) 0.6856(3) 0.0574(16) Uani 1 1 d . . .
H3A H 0.1848 0.4275 0.7213 0.069 Uiso 0.503(7) 1 d PR A 1
H3B H 0.0772 0.4474 0.7041 0.069 Uiso 0.503(7) 1 d PR A 1
H3C H 0.2021 0.4456 0.7081 0.069 Uiso 0.497(7) 1 d PR A 2
H3D H 0.0922 0.4287 0.7183 0.069 Uiso 0.497(7) 1 d PR A 2
N1 N 0.1104(7) 0.5128(5) 0.5860(5) 0.0450(19) Uani 0.503(7) 1 d PD A 1
H1E H 0.0477 0.5167 0.5935 0.054 Uiso 0.503(7) 1 calc PR A 1
C4 C 0.1661(9) 0.5191(10) 0.6489(6) 0.038(2) Uani 0.503(7) 1 d PD A 1
H4A H 0.2331 0.5181 0.6390 0.046 Uiso 0.503(7) 1 calc PR A 1
N1' N 0.1197(8) 0.5204(8) 0.6488(5) 0.038(2) Uani 0.497(7) 1 d PD A 2
H1'A H 0.0571 0.5217 0.6370 0.046 Uiso 0.497(7) 1 calc PR A 2
C4' C 0.1724(9) 0.5111(6) 0.5877(6) 0.0450(19) Uani 0.497(7) 1 d PD A 2
H4'A H 0.2406 0.5126 0.5970 0.054 Uiso 0.497(7) 1 calc PR A 2
C5 C 0.1444(4) 0.5950(3) 0.6837(3) 0.0504(14) Uani 1 1 d . . .
H5A H 0.1905 0.6046 0.7193 0.061 Uiso 0.503(7) 1 d PR A 1
H5B H 0.0824 0.5874 0.7043 0.061 Uiso 0.503(7) 1 d PR A 1
H5C H 0.2085 0.5882 0.7013 0.061 Uiso 0.497(7) 1 d PR A 2
H5D H 0.1017 0.6033 0.7214 0.061 Uiso 0.497(7) 1 d PR A 2
C6 C 0.1386(3) 0.6659(3) 0.6374(2) 0.0358(11) Uani 1 1 d . A .
C7 C 0.1328(3) 0.7441(3) 0.6678(2) 0.0362(11) Uani 1 1 d . . .
C8 C 0.1312(3) 0.7536(3) 0.7376(2) 0.0393(12) Uani 1 1 d . A .
H8 H 0.1339 0.7075 0.7652 0.047 Uiso 1 1 calc R . .
C9 C 0.1260(4) 0.8266(3) 0.7660(2) 0.0433(12) Uani 1 1 d . . .
C10 C 0.1243(4) 0.8961(3) 0.7255(2) 0.0406(12) Uani 1 1 d . A .
C11 C 0.1261(4) 0.8888(3) 0.6578(2) 0.0395(12) Uani 1 1 d . . .
H11 H 0.1256 0.9358 0.6312 0.047 Uiso 1 1 calc R A .
C12 C 0.1287(3) 0.8127(3) 0.6264(2) 0.0362(11) Uani 1 1 d . A .
C13 C 0.1264(3) 0.8032(3) 0.5547(2) 0.0326(10) Uani 1 1 d . . .
C14 C 0.1199(3) 0.8696(3) 0.5107(2) 0.0381(11) Uani 1 1 d . A .
H14 H 0.1180 0.9221 0.5287 0.046 Uiso 1 1 calc R . .
C15 C 0.1161(4) 0.8602(3) 0.4436(2) 0.0403(12) Uani 1 1 d . . .
C16 C 0.1216(4) 0.7827(3) 0.4150(2) 0.0398(12) Uani 1 1 d . A .
C17 C 0.1282(4) 0.7174(3) 0.4565(2) 0.0395(12) Uani 1 1 d . . .
H17 H 0.1319 0.6654 0.4378 0.047 Uiso 1 1 calc R A .
C18 C 0.1298(3) 0.7260(3) 0.5264(2) 0.0326(10) Uani 1 1 d . A .
C19 C 0.1366(3) 0.6572(3) 0.5701(2) 0.0373(11) Uani 1 1 d . . .
C20 C 0.1401(4) 0.5753(3) 0.5381(3) 0.0472(13) Uani 1 1 d . A .
H20A H 0.0987 0.5754 0.4988 0.057 Uiso 0.503(7) 1 d PR A 1
H20B H 0.2045 0.5635 0.5235 0.057 Uiso 0.503(7) 1 d PR A 1
H20C H 0.0773 0.5627 0.5204 0.057 Uiso 0.497(7) 1 d PR A 2
H20D H 0.1840 0.5775 0.5005 0.057 Uiso 0.497(7) 1 d PR A 2
C21 C 0.1248(4) 0.7060(3) 0.3148(3) 0.0526(15) Uani 1 1 d . . .
H21A H 0.1811 0.6783 0.3304 0.079 Uiso 1 1 calc R . .
H21B H 0.1262 0.7142 0.2666 0.079 Uiso 1 1 calc R . .
H21C H 0.0709 0.6736 0.3251 0.079 Uiso 1 1 calc R . .
C22 C 0.0801(5) 0.9972(3) 0.4217(3) 0.0582(16) Uani 1 1 d . . .
H22A H 0.0211 0.9913 0.4435 0.087 Uiso 1 1 calc R A .
H22B H 0.0725 1.0344 0.3843 0.087 Uiso 1 1 calc R . .
H22C H 0.1266 1.0181 0.4538 0.087 Uiso 1 1 calc R . .
C23 C 0.1168(5) 1.0391(3) 0.7231(3) 0.0552(15) Uani 1 1 d . . .
H23A H 0.1696 1.0422 0.6942 0.083 Uiso 1 1 calc R . .
H23B H 0.1184 1.0847 0.7538 0.083 Uiso 1 1 calc R . .
H23C H 0.0594 1.0405 0.6958 0.083 Uiso 1 1 calc R . .
C24 C 0.1164(4) 0.7739(4) 0.8754(3) 0.0575(16) Uani 1 1 d . . .
H24A H 0.0607 0.7436 0.8627 0.086 Uiso 1 1 calc R A .
H24B H 0.1129 0.7920 0.9216 0.086 Uiso 1 1 calc R . .
H24C H 0.1707 0.7397 0.8712 0.086 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0647(3) 0.0627(3) 0.0519(3) -0.01090(18) 0.0072(2) 0.0007(2)
O1 0.095(3) 0.041(2) 0.0316(19) -0.0002(16) 0.0042(19) 0.008(2)
O2 0.086(3) 0.040(2) 0.0305(18) 0.0047(15) 0.0088(18) 0.0081(19)
O3 0.090(3) 0.037(2) 0.035(2) -0.0051(16) 0.003(2) 0.007(2)
O4 0.092(3) 0.047(2) 0.0293(19) -0.0032(16) 0.0019(19) 0.006(2)
C1 0.146(7) 0.026(3) 0.062(4) -0.007(3) 0.017(4) -0.003(4)
C2 0.086(5) 0.037(3) 0.068(4) 0.008(3) 0.010(4) 0.006(3)
C3 0.074(4) 0.036(3) 0.062(4) 0.013(3) -0.006(3) 0.003(3)
N1 0.052(5) 0.031(3) 0.052(4) 0.003(3) 0.002(5) -0.004(5)
C4 0.046(7) 0.032(3) 0.037(3) 0.004(2) 0.007(6) 0.006(7)
N1' 0.046(7) 0.032(3) 0.037(3) 0.004(2) 0.007(6) 0.006(7)
C4' 0.052(5) 0.031(3) 0.052(4) 0.003(3) 0.002(5) -0.004(5)
C5 0.081(4) 0.032(3) 0.038(3) 0.004(2) -0.009(3) 0.000(3)
C6 0.042(3) 0.029(3) 0.036(3) 0.0014(19) 0.000(2) -0.001(2)
C7 0.043(3) 0.031(3) 0.034(3) 0.000(2) -0.002(2) 0.006(2)
C8 0.045(3) 0.040(3) 0.033(3) 0.002(2) -0.003(2) -0.001(2)
C9 0.051(3) 0.046(3) 0.033(3) -0.004(2) -0.001(2) 0.005(2)
C10 0.051(3) 0.032(3) 0.039(3) -0.003(2) 0.000(2) 0.001(2)
C11 0.052(3) 0.032(3) 0.034(3) -0.001(2) 0.001(2) 0.007(2)
C12 0.041(3) 0.035(3) 0.033(3) 0.003(2) 0.003(2) -0.001(2)
C13 0.034(3) 0.030(2) 0.033(3) -0.0016(19) -0.003(2) -0.0006(19)
C14 0.049(3) 0.034(3) 0.031(3) -0.002(2) 0.001(2) 0.006(2)
C15 0.056(3) 0.034(3) 0.032(3) 0.006(2) 0.011(2) 0.004(2)
C16 0.053(3) 0.040(3) 0.026(2) -0.002(2) 0.003(2) 0.000(2)
C17 0.047(3) 0.031(3) 0.040(3) -0.005(2) 0.003(2) -0.003(2)
C18 0.034(3) 0.033(3) 0.031(2) 0.0024(19) -0.001(2) 0.000(2)
C19 0.040(3) 0.032(3) 0.040(3) 0.001(2) 0.000(2) -0.003(2)
C20 0.068(4) 0.036(3) 0.038(3) 0.000(2) 0.007(3) -0.001(3)
C21 0.071(4) 0.052(3) 0.035(3) -0.013(2) 0.002(3) -0.001(3)
C22 0.092(5) 0.036(3) 0.047(3) 0.007(3) 0.013(3) 0.009(3)
C23 0.080(4) 0.037(3) 0.049(3) -0.003(2) 0.005(3) 0.001(3)
C24 0.080(4) 0.058(4) 0.036(3) 0.005(3) 0.005(3) 0.005(3)
_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 C16 1.361(6) . ?
O1 C21 1.427(6) . ?
O2 C15 1.374(6) . ?
O2 C22 1.425(6) . ?
O3 C10 1.369(6) . ?
O3 C23 1.425(6) . ?
O4 C9 1.370(6) . ?
O4 C24 1.422(7) . ?
C1 C2 1.493(8) . ?
C1 N1 1.572(11) . ?
C1 C4' 1.576(13) . ?
C1 H1A 0.9770 . ?
C1 H1B 1.0125 . ?
C1 H1C 0.9890 . ?
C1 H1D 1.0032 . ?
C2 C3 1.524(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1' 1.527(14) . ?
C3 C4 1.535(18) . ?
C3 H3A 0.9752 . ?
C3 H3B 1.0116 . ?
C3 H3C 0.9851 . ?
C3 H3D 1.0086 . ?
N1 C4 1.477(10) . ?
N1 C20 1.495(10) . ?
N1 H1E 0.9300 . ?
C4 C5 1.488(16) . ?
C4 H4A 1.0000 . ?
N1' C5 1.468(14) . ?
N1' C4' 1.481(10) . ?
N1' H1'A 0.9300 . ?
C4' C20 1.526(13) . ?
C4' H4'A 1.0000 . ?
C5 C6 1.508(7) . ?
C5 H5A 0.9757 . ?
C5 H5B 1.0116 . ?
C5 H5C 0.9889 . ?
C5 H5D 1.0072 . ?
C6 C19 1.360(7) . ?
C6 C7 1.446(6) . ?
C7 C8 1.414(7) . ?
C7 C12 1.417(6) . ?
C8 C9 1.350(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(7) . ?
C10 C11 1.369(7) . ?
C11 C12 1.422(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.450(6) . ?
C13 C18 1.413(6) . ?
C13 C14 1.420(6) . ?
C14 C15 1.356(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C16 C17 1.375(7) . ?
C17 C18 1.413(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.447(6) . ?
C19 C20 1.515(7) . ?
C20 H20A 0.9747 . ?
C20 H20B 1.0093 . ?
C20 H20C 0.9881 . ?
C20 H20D 1.0083 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C16 O1 C21 118.0(4) . . ?
C15 O2 C22 117.0(4) . . ?
C10 O3 C23 117.9(4) . . ?
C9 O4 C24 116.9(4) . . ?
C2 C1 N1 103.5(5) . . ?
C2 C1 C4' 103.1(6) . . ?
N1 C1 C4' 33.2(5) . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1A 109.1 . . ?
C4' C1 H1A 136.4 . . ?
C2 C1 H1B 114.2 . . ?
N1 C1 H1B 110.8 . . ?
C4' C1 H1B 81.5 . . ?
H1A C1 H1B 109.7 . . ?
C2 C1 H1C 108.0 . . ?
N1 C1 H1C 78.4 . . ?
C4' C1 H1C 109.8 . . ?
H1A C1 H1C 32.3 . . ?
H1B C1 H1C 132.3 . . ?
C2 C1 H1D 114.2 . . ?
N1 C1 H1D 134.5 . . ?
C4' C1 H1D 110.4 . . ?
H1A C1 H1D 82.2 . . ?
H1B C1 H1D 30.3 . . ?
H1C C1 H1D 111.1 . . ?
C1 C2 C3 107.1(5) . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 N1' 102.9(6) . . ?
C2 C3 C4 102.4(7) . . ?
N1' C3 C4 25.4(5) . . ?
C2 C3 H3A 112.1 . . ?
N1' C3 H3A 133.2 . . ?
C4 C3 H3A 113.7 . . ?
C2 C3 H3B 109.0 . . ?
N1' C3 H3B 86.3 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3C 112.5 . . ?
N1' C3 H3C 109.4 . . ?
C4 C3 H3C 86.7 . . ?
H3A C3 H3C 28.3 . . ?
H3B C3 H3C 130.2 . . ?
C2 C3 H3D 109.0 . . ?
N1' C3 H3D 112.1 . . ?
C4 C3 H3D 133.5 . . ?
H3A C3 H3D 85.2 . . ?
H3B C3 H3D 27.0 . . ?
H3C C3 H3D 110.7 . . ?
C4 N1 C20 109.9(9) . . ?
C4 N1 C1 98.9(9) . . ?
C20 N1 C1 113.6(7) . . ?
C4 N1 H1E 111.3 . . ?
C20 N1 H1E 111.3 . . ?
C1 N1 H1E 111.3 . . ?
N1 C4 C5 110.1(10) . . ?
N1 C4 C3 102.6(10) . . ?
C5 C4 C3 115.4(10) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 N1' C4' 111.2(9) . . ?
C5 N1' C3 117.2(8) . . ?
C4' N1' C3 102.2(8) . . ?
C5 N1' H1'A 108.6 . . ?
C4' N1' H1'A 108.6 . . ?
C3 N1' H1'A 108.6 . . ?
N1' C4' C20 108.2(10) . . ?
N1' C4' C1 99.1(9) . . ?
C20 C4' C1 111.6(9) . . ?
N1' C4' H4'A 112.3 . . ?
C20 C4' H4'A 112.3 . . ?
C1 C4' H4'A 112.3 . . ?
N1' C5 C4 26.3(5) . . ?
N1' C5 C6 111.5(6) . . ?
C4 C5 C6 112.8(7) . . ?
N1' C5 H5A 129.6 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 110.2 . . ?
N1' C5 H5B 83.5 . . ?
C4 C5 H5B 107.1 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 108.3 . . ?
N1' C5 H5C 106.4 . . ?
C4 C5 H5C 81.8 . . ?
C6 C5 H5C 109.9 . . ?
H5A C5 H5C 31.3 . . ?
H5B C5 H5C 132.6 . . ?
N1' C5 H5D 109.4 . . ?
C4 C5 H5D 128.3 . . ?
C6 C5 H5D 109.6 . . ?
H5A C5 H5D 81.2 . . ?
H5B C5 H5D 29.2 . . ?
H5C C5 H5D 110.0 . . ?
C19 C6 C7 121.2(4) . . ?
C19 C6 C5 121.9(4) . . ?
C7 C6 C5 116.9(4) . . ?
C8 C7 C12 119.3(4) . . ?
C8 C7 C6 121.7(4) . . ?
C12 C7 C6 119.0(4) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 O4 125.6(5) . . ?
C8 C9 C10 119.8(5) . . ?
O4 C9 C10 114.5(4) . . ?
C11 C10 O3 125.7(5) . . ?
C11 C10 C9 119.9(5) . . ?
O3 C10 C9 114.4(4) . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 117.7(4) . . ?
C7 C12 C13 119.7(4) . . ?
C11 C12 C13 122.6(4) . . ?
C18 C13 C14 117.7(4) . . ?
C18 C13 C12 120.0(4) . . ?
C14 C13 C12 122.3(4) . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 O2 125.2(4) . . ?
C14 C15 C16 120.5(4) . . ?
O2 C15 C16 114.2(4) . . ?
O1 C16 C17 126.6(4) . . ?
O1 C16 C15 114.7(4) . . ?
C17 C16 C15 118.7(4) . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 119.6(4) . . ?
C17 C18 C19 121.5(4) . . ?
C13 C18 C19 118.9(4) . . ?
C6 C19 C18 121.2(4) . . ?
C6 C19 C20 121.3(4) . . ?
C18 C19 C20 117.5(4) . . ?
N1 C20 C19 110.0(5) . . ?
N1 C20 C4' 34.6(5) . . ?
C19 C20 C4' 111.9(6) . . ?
N1 C20 H20A 109.9 . . ?
C19 C20 H20A 108.3 . . ?
C4' C20 H20A 134.0 . . ?
N1 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
C4' C20 H20B 77.8 . . ?
H20A C20 H20B 108.2 . . ?
N1 C20 H20C 78.5 . . ?
C19 C20 H20C 107.5 . . ?
C4' C20 H20C 110.0 . . ?
H20A C20 H20C 34.5 . . ?
H20B C20 H20C 134.7 . . ?
N1 C20 H20D 135.7 . . ?
C19 C20 H20D 108.5 . . ?
C4' C20 H20D 109.2 . . ?
H20A C20 H20D 77.1 . . ?
H20B C20 H20D 33.9 . . ?
H20C C20 H20D 109.6 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
N1 C1 C2 C3 -17.0(8) . . . . ?
C4' C1 C2 C3 17.2(8) . . . . ?
C1 C2 C3 N1' 13.0(8) . . . . ?
C1 C2 C3 C4 -13.0(8) . . . . ?
C2 C1 N1 C4 41.5(10) . . . . ?
C4' C1 N1 C4 -51.8(11) . . . . ?
C2 C1 N1 C20 157.8(7) . . . . ?
C4' C1 N1 C20 64.5(11) . . . . ?
C20 N1 C4 C5 67.5(13) . . . . ?
C1 N1 C4 C5 -173.3(9) . . . . ?
C20 N1 C4 C3 -169.1(7) . . . . ?
C1 N1 C4 C3 -50.0(10) . . . . ?
C2 C3 C4 N1 40.4(10) . . . . ?
N1' C3 C4 N1 -53.7(14) . . . . ?
C2 C3 C4 C5 160.2(7) . . . . ?
N1' C3 C4 C5 66.1(19) . . . . ?
C2 C3 N1' C5 -162.1(7) . . . . ?
C4 C3 N1' C5 -70(2) . . . . ?
C2 C3 N1' C4' -40.3(10) . . . . ?
C4 C3 N1' C4' 51.5(15) . . . . ?
C5 N1' C4' C20 -67.7(13) . . . . ?
C3 N1' C4' C20 166.5(7) . . . . ?
C5 N1' C4' C1 175.8(8) . . . . ?
C3 N1' C4' C1 50.0(11) . . . . ?
C2 C1 C4' N1' -41.6(11) . . . . ?
N1 C1 C4' N1' 53.2(10) . . . . ?
C2 C1 C4' C20 -155.5(7) . . . . ?
N1 C1 C4' C20 -60.7(11) . . . . ?
C4' N1' C5 C4 -47.1(15) . . . . ?
C3 N1' C5 C4 70(2) . . . . ?
C4' N1' C5 C6 51.1(12) . . . . ?
C3 N1' C5 C6 168.1(6) . . . . ?
N1 C4 C5 N1' 48.6(14) . . . . ?
C3 C4 C5 N1' -67(2) . . . . ?
N1 C4 C5 C6 -44.1(13) . . . . ?
C3 C4 C5 C6 -159.7(7) . . . . ?
N1' C5 C6 C19 -17.0(8) . . . . ?
C4 C5 C6 C19 11.4(9) . . . . ?
N1' C5 C6 C7 161.4(6) . . . . ?
C4 C5 C6 C7 -170.2(7) . . . . ?
C19 C6 C7 C8 177.5(5) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C19 C6 C7 C12 -2.6(8) . . . . ?
C5 C6 C7 C12 179.0(5) . . . . ?
C12 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
C7 C8 C9 O4 179.7(5) . . . . ?
C7 C8 C9 C10 -1.5(8) . . . . ?
C24 O4 C9 C8 -7.0(8) . . . . ?
C24 O4 C9 C10 174.2(5) . . . . ?
C23 O3 C10 C11 2.1(8) . . . . ?
C23 O3 C10 C9 -178.3(5) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
O4 C9 C10 C11 -179.8(5) . . . . ?
C8 C9 C10 O3 -178.4(5) . . . . ?
O4 C9 C10 O3 0.5(7) . . . . ?
O3 C10 C11 C12 -179.7(5) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C8 C7 C12 C11 1.9(8) . . . . ?
C6 C7 C12 C11 -178.0(5) . . . . ?
C8 C7 C12 C13 -177.4(5) . . . . ?
C6 C7 C12 C13 2.7(7) . . . . ?
C10 C11 C12 C7 -2.3(8) . . . . ?
C10 C11 C12 C13 177.1(5) . . . . ?
C7 C12 C13 C18 -1.1(7) . . . . ?
C11 C12 C13 C18 179.6(5) . . . . ?
C7 C12 C13 C14 178.3(5) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C18 C13 C14 C15 0.6(8) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
C13 C14 C15 O2 179.4(5) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C22 O2 C15 C14 -16.7(8) . . . . ?
C22 O2 C15 C16 164.5(5) . . . . ?
C21 O1 C16 C17 -0.5(8) . . . . ?
C21 O1 C16 C15 179.7(5) . . . . ?
C14 C15 C16 O1 -178.6(5) . . . . ?
O2 C15 C16 O1 0.2(7) . . . . ?
C14 C15 C16 C17 1.7(8) . . . . ?
O2 C15 C16 C17 -179.5(5) . . . . ?
O1 C16 C17 C18 -179.8(5) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 C13 -1.3(8) . . . . ?
C16 C17 C18 C19 179.9(5) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
C12 C13 C18 C17 -179.5(4) . . . . ?
C14 C13 C18 C19 179.9(4) . . . . ?
C12 C13 C18 C19 -0.7(7) . . . . ?
C7 C6 C19 C18 0.8(8) . . . . ?
C5 C6 C19 C18 179.1(5) . . . . ?
C7 C6 C19 C20 -178.3(5) . . . . ?
C5 C6 C19 C20 0.0(8) . . . . ?
C17 C18 C19 C6 179.6(5) . . . . ?
C13 C18 C19 C6 0.8(7) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C13 C18 C19 C20 -180.0(5) . . . . ?
C4 N1 C20 C19 -54.1(11) . . . . ?
C1 N1 C20 C19 -163.8(6) . . . . ?
C4 N1 C20 C4' 45.7(11) . . . . ?
C1 N1 C20 C4' -64.0(11) . . . . ?
C6 C19 C20 N1 21.2(8) . . . . ?
C18 C19 C20 N1 -158.0(6) . . . . ?
C6 C19 C20 C4' -15.9(9) . . . . ?
C18 C19 C20 C4' 164.9(6) . . . . ?
N1' C4' C20 N1 -46.0(10) . . . . ?
C1 C4' C20 N1 62.1(11) . . . . ?
N1' C4' C20 C19 47.8(11) . . . . ?
C1 C4' C20 C19 155.9(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.500 146 28 ' '
2 0.250 0.750 0.000 146 28 ' '
3 0.750 0.250 0.000 146 28 ' '
4 0.750 0.750 0.500 146 28 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.083