# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Arindam Banerjee'
_publ_contact_author_email       ARINDAM@IICB.RES.IN

_publ_section_title              
;
Solvent induced dynamic single-crystal-to-single-crystal transformation
of a synthetic self-assembling cyclic peptide-based compound
;
loop_
_publ_author_name
'Arindam Banerjee'
'Michael Drew'
'Samit Guha'

# Attachment 'ban1.cif'

data_1,CHCL3
_database_code_depnum_ccdc_archive 'CCDC 679908'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H39 Cl3 N4 O8 S2'
_chemical_formula_weight         694.07

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   15.5178(11)
_cell_length_b                   19.7909(12)
_cell_length_c                   22.0219(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6763.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    46027
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.16

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            46027
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_sigmaI/netI    0.5131
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         30.16
_reflns_number_total             19727
_reflns_number_gt                4577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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.

restraints in the form of isor were applied to atom C6A

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.0715P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_number_reflns         19727
_refine_ls_number_parameters     764
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2929
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1459
_refine_ls_goodness_of_fit_ref   0.711
_refine_ls_restrained_S_all      0.714
_refine_ls_shift/su_max          0.004
_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
S1A S 0.63457(13) 0.13514(10) 0.25787(8) 0.0634(6) Uani 1 1 d . . .
C2A C 0.6487(4) 0.0458(3) 0.2451(3) 0.0498(19) Uani 1 1 d . . .
H2A H 0.6446 0.0376 0.2018 0.060 Uiso 1 1 calc R . .
H2B H 0.7068 0.0339 0.2574 0.060 Uiso 1 1 calc R . .
C3A C 0.5871(4) -0.0019(3) 0.2767(3) 0.0410(19) Uani 1 1 d . . .
H3A H 0.5863 0.0082 0.3203 0.049 Uiso 1 1 calc R . .
C31A C 0.4958(4) 0.0055(3) 0.2511(3) 0.0428(18) Uani 1 1 d . . .
O32A O 0.4741(3) -0.0153(2) 0.2029(2) 0.0599(14) Uani 1 1 d . . .
O33A O 0.4447(3) 0.0364(3) 0.2893(2) 0.0620(15) Uani 1 1 d . . .
C34A C 0.3586(6) 0.0441(4) 0.2683(3) 0.088(3) Uani 1 1 d . . .
H34A H 0.3296 0.0775 0.2924 0.132 Uiso 1 1 calc R . .
H34B H 0.3288 0.0017 0.2716 0.132 Uiso 1 1 calc R . .
H34C H 0.3592 0.0583 0.2266 0.132 Uiso 1 1 calc R . .
N4A N 0.6151(3) -0.0704(3) 0.2679(2) 0.0470(15) Uani 1 1 d . . .
H4A H 0.5972 -0.0932 0.2372 0.056 Uiso 1 1 calc R . .
C5A C 0.6692(4) -0.0984(3) 0.3078(3) 0.0428(18) Uani 1 1 d . . .
O5A O 0.6966(3) -0.0688(2) 0.3537(2) 0.0609(14) Uani 1 1 d . . .
C6A C 0.6950(5) -0.1726(4) 0.2944(3) 0.053(2) Uani 1 1 d . . .
H6A H 0.6887 -0.1811 0.2508 0.063 Uiso 1 1 calc R . .
C61A C 0.6374(5) -0.2233(4) 0.3296(3) 0.059(2) Uani 1 1 d . . .
H61A H 0.6518 -0.2208 0.3729 0.071 Uiso 1 1 calc R . .
C62A C 0.5432(6) -0.2087(5) 0.3219(3) 0.106(3) Uani 1 1 d . . .
H62A H 0.5102 -0.2474 0.3340 0.128 Uiso 1 1 calc R . .
H62B H 0.5315 -0.1985 0.2801 0.128 Uiso 1 1 calc R . .
H62C H 0.5275 -0.1707 0.3467 0.128 Uiso 1 1 calc R . .
C63A C 0.6533(7) -0.2940(4) 0.3077(3) 0.115(4) Uani 1 1 d . . .
H63A H 0.6262 -0.3002 0.2689 0.138 Uiso 1 1 calc R . .
H63B H 0.6296 -0.3256 0.3363 0.138 Uiso 1 1 calc R . .
H63C H 0.7142 -0.3015 0.3039 0.138 Uiso 1 1 calc R . .
N7A N 0.7842(4) -0.1842(3) 0.3115(2) 0.0473(15) Uani 1 1 d . . .
H7A H 0.7950 -0.2071 0.3439 0.057 Uiso 1 1 calc R . .
C8A C 0.8504(5) -0.1602(4) 0.2784(3) 0.051(2) Uani 1 1 d . . .
O8A O 0.8366(3) -0.1291(2) 0.23020(18) 0.0499(13) Uani 1 1 d . . .
C9A C 0.9401(4) -0.1707(4) 0.3024(3) 0.050(2) Uani 1 1 d . . .
C93A C 0.9578(5) -0.2422(4) 0.3306(3) 0.065(2) Uani 1 1 d . . .
H93A H 0.9959 -0.2415 0.3655 0.078 Uiso 1 1 calc R . .
H93B H 0.9061 -0.2682 0.3388 0.078 Uiso 1 1 calc R . .
C92A C 1.0022(7) -0.2606(4) 0.2713(4) 0.105(3) Uani 1 1 d . . .
H92A H 0.9665 -0.2877 0.2445 0.126 Uiso 1 1 calc R . .
H92B H 1.0580 -0.2817 0.2771 0.126 Uiso 1 1 calc R . .
C91A C 1.0082(5) -0.1843(4) 0.2515(3) 0.069(2) Uani 1 1 d . . .
H91A H 1.0639 -0.1636 0.2587 0.083 Uiso 1 1 calc R . .
H91B H 0.9878 -0.1754 0.2106 0.083 Uiso 1 1 calc R . .
C10A C 0.9636(4) -0.1096(4) 0.3421(3) 0.0414(17) Uani 1 1 d . . .
O10A O 0.9734(3) -0.1168(2) 0.39744(18) 0.0588(14) Uani 1 1 d . . .
N11A N 0.9710(4) -0.0512(3) 0.3135(2) 0.0541(17) Uani 1 1 d . . .
H11A H 0.9683 -0.0514 0.2745 0.065 Uiso 1 1 calc R . .
C12A C 0.9829(4) 0.0117(4) 0.3430(3) 0.0466(18) Uani 1 1 d . . .
H12A H 0.9854 0.0064 0.3872 0.056 Uiso 1 1 calc R . .
C21A C 1.0718(7) 0.0382(5) 0.3162(6) 0.162(7) Uani 1 1 d D . .
H21A H 1.0720 0.0451 0.2722 0.195 Uiso 1 1 calc R . .
C23A C 1.0918(7) 0.0962(6) 0.3506(4) 0.169(6) Uani 1 1 d D . .
H23A H 1.1445 0.1156 0.3359 0.203 Uiso 1 1 calc R . .
H23B H 1.0985 0.0839 0.3925 0.203 Uiso 1 1 calc R . .
H23C H 1.0460 0.1286 0.3468 0.203 Uiso 1 1 calc R . .
C22A C 1.1420(7) -0.0130(6) 0.3400(7) 0.238(8) Uani 1 1 d D . .
H22A H 1.1341 -0.0560 0.3206 0.285 Uiso 1 1 calc R . .
H22B H 1.1364 -0.0182 0.3832 0.285 Uiso 1 1 calc R . .
H22C H 1.1984 0.0041 0.3307 0.285 Uiso 1 1 calc R . .
C13A C 0.9151(5) 0.0583(4) 0.3249(3) 0.0453(19) Uani 1 1 d . . .
O13A O 0.8869(3) 0.0598(2) 0.2719(2) 0.0713(16) Uani 1 1 d . . .
N14A N 0.8815(4) 0.1006(3) 0.3668(2) 0.0560(17) Uani 1 1 d . . .
H14A H 0.9064 0.1024 0.4017 0.067 Uiso 1 1 calc R . .
C15A C 0.8070(4) 0.1431(4) 0.3576(3) 0.0445(18) Uani 1 1 d . . .
H15A H 0.8027 0.1528 0.3141 0.053 Uiso 1 1 calc R . .
C51A C 0.8212(4) 0.2088(4) 0.3900(3) 0.0466(19) Uani 1 1 d . . .
O52A O 0.8329(3) 0.2113(2) 0.4439(2) 0.0681(16) Uani 1 1 d . . .
O53A O 0.8226(4) 0.2605(3) 0.3543(2) 0.0755(17) Uani 1 1 d . . .
C54A C 0.8354(6) 0.3251(4) 0.3835(3) 0.087(3) Uani 1 1 d . . .
H54A H 0.8143 0.3604 0.3576 0.130 Uiso 1 1 calc R . .
H54B H 0.8957 0.3318 0.3910 0.130 Uiso 1 1 calc R . .
H54C H 0.8046 0.3260 0.4213 0.130 Uiso 1 1 calc R . .
C16A C 0.7266(4) 0.1068(4) 0.3763(3) 0.059(2) Uani 1 1 d . . .
H16A H 0.7253 0.1048 0.4203 0.071 Uiso 1 1 calc R . .
H16B H 0.7301 0.0607 0.3615 0.071 Uiso 1 1 calc R . .
S17A S 0.62714(12) 0.14234(10) 0.35069(7) 0.0605(5) Uani 1 1 d . . .
S1B S 0.86915(12) 0.14610(10) 0.01501(8) 0.0594(5) Uani 1 1 d . . .
C2B C 0.7651(4) 0.1161(3) -0.0065(3) 0.0474(19) Uani 1 1 d . . .
H2B1 H 0.7620 0.1156 -0.0505 0.057 Uiso 1 1 calc R . .
H2B2 H 0.7595 0.0697 0.0073 0.057 Uiso 1 1 calc R . .
C3B C 0.6894(4) 0.1555(3) 0.0171(3) 0.0373(17) Uani 1 1 d . . .
H3B H 0.6988 0.1618 0.0608 0.045 Uiso 1 1 calc R . .
C31B C 0.6753(4) 0.2231(3) -0.0091(3) 0.0390(17) Uani 1 1 d . . .
O32B O 0.7017(3) 0.2407(2) -0.0592(2) 0.0548(13) Uani 1 1 d . . .
O33B O 0.6299(3) 0.2635(2) 0.02635(18) 0.0514(12) Uani 1 1 d . . .
C34B C 0.6069(5) 0.3278(4) 0.0032(3) 0.077(3) Uani 1 1 d . . .
H34D H 0.5666 0.3490 0.0303 0.116 Uiso 1 1 calc R . .
H34E H 0.5808 0.3225 -0.0361 0.116 Uiso 1 1 calc R . .
H34F H 0.6575 0.3554 -0.0003 0.116 Uiso 1 1 calc R . .
N4B N 0.6101(3) 0.1191(3) 0.0106(2) 0.0415(14) Uani 1 1 d . . .
H4B H 0.5845 0.1198 -0.0240 0.050 Uiso 1 1 calc R . .
C5B C 0.5733(4) 0.0831(3) 0.0569(3) 0.0373(17) Uani 1 1 d . . .
O5B O 0.6038(3) 0.0839(2) 0.10751(19) 0.0725(17) Uani 1 1 d . . .
C6B C 0.4916(4) 0.0495(4) 0.0412(3) 0.0482(19) Uani 1 1 d . . .
H6B H 0.4899 0.0441 -0.0030 0.058 Uiso 1 1 calc R . .
C61B C 0.4111(5) 0.0894(4) 0.0601(3) 0.065(2) Uani 1 1 d . . .
H61B H 0.4114 0.0913 0.1046 0.078 Uiso 1 1 calc R . .
C62B C 0.4130(5) 0.1604(4) 0.0382(3) 0.082(3) Uani 1 1 d . . .
H62D H 0.3643 0.1844 0.0543 0.123 Uiso 1 1 calc R . .
H62E H 0.4107 0.1609 -0.0053 0.123 Uiso 1 1 calc R . .
H62F H 0.4652 0.1817 0.0516 0.098 Uiso 1 1 calc R . .
C63B C 0.3291(5) 0.0553(5) 0.0422(4) 0.113(3) Uani 1 1 d . . .
H63D H 0.2812 0.0842 0.0514 0.170 Uiso 1 1 calc R . .
H63E H 0.3234 0.0136 0.0641 0.170 Uiso 1 1 calc R . .
H63F H 0.3300 0.0461 -0.0007 0.170 Uiso 1 1 calc R . .
N7B N 0.4902(3) -0.0189(3) 0.0686(2) 0.0443(14) Uani 1 1 d . . .
H7B H 0.4773 -0.0228 0.1065 0.053 Uiso 1 1 calc R . .
C8B C 0.5080(4) -0.0748(4) 0.0372(3) 0.0493(19) Uani 1 1 d . . .
O8B O 0.5238(3) -0.0755(2) -0.01876(19) 0.0711(16) Uani 1 1 d . . .
C9B C 0.5095(4) -0.1409(3) 0.0745(3) 0.0422(17) Uani 1 1 d . . .
C10B C 0.5905(5) -0.1448(3) 0.1093(3) 0.0421(17) Uani 1 1 d . . .
O10B O 0.5938(3) -0.1549(2) 0.16333(19) 0.0589(14) Uani 1 1 d . . .
N11B N 0.6618(4) -0.1463(3) 0.0737(2) 0.0543(16) Uani 1 1 d . . .
H11B H 0.6543 -0.1442 0.0351 0.065 Uiso 1 1 calc R . .
C12B C 0.7482(4) -0.1512(3) 0.0952(2) 0.0382(17) Uani 1 1 d . . .
H12B H 0.7473 -0.1518 0.1397 0.046 Uiso 1 1 calc R . .
C21B C 0.7923(4) -0.2165(3) 0.0725(2) 0.066(2) Uani 1 1 d D . .
H21B H 0.7993 -0.2136 0.0284 0.080 Uiso 1 1 calc R . .
C22B C 0.8814(4) -0.2219(3) 0.1015(2) 0.067(2) Uani 1 1 d D . .
H22D H 0.9138 -0.1818 0.0929 0.101 Uiso 1 1 calc R . .
H22E H 0.9110 -0.2605 0.0853 0.101 Uiso 1 1 calc R . .
H22F H 0.8753 -0.2270 0.1447 0.101 Uiso 1 1 calc R . .
C23B C 0.7390(5) -0.2776(4) 0.0870(3) 0.079(2) Uani 1 1 d D . .
H23D H 0.6827 -0.2726 0.0695 0.118 Uiso 1 1 calc R . .
H23E H 0.7339 -0.2823 0.1302 0.118 Uiso 1 1 calc R . .
H23F H 0.7663 -0.3171 0.0705 0.118 Uiso 1 1 calc R . .
C13B C 0.7940(4) -0.0887(4) 0.0745(3) 0.0470(19) Uani 1 1 d . . .
O13B O 0.7853(3) -0.0646(3) 0.02449(19) 0.0650(15) Uani 1 1 d . . .
N14B N 0.8495(4) -0.0593(3) 0.1158(2) 0.0520(16) Uani 1 1 d . . .
H14B H 0.8592 -0.0801 0.1494 0.062 Uiso 1 1 calc R . .
C15B C 0.8915(4) 0.0038(4) 0.1057(3) 0.050(2) Uani 1 1 d . . .
H15B H 0.8975 0.0090 0.0617 0.060 Uiso 1 1 calc R . .
C51B C 0.9817(5) 0.0033(4) 0.1319(4) 0.052(2) Uani 1 1 d . . .
O52B O 1.0053(3) -0.0355(2) 0.1716(2) 0.0621(14) Uani 1 1 d . . .
O53B O 1.0331(4) 0.0495(3) 0.1069(2) 0.0869(18) Uani 1 1 d . . .
C54B C 1.1177(5) 0.0543(5) 0.1299(4) 0.115(4) Uani 1 1 d . . .
H54D H 1.1476 0.0903 0.1096 0.173 Uiso 1 1 calc R . .
H54E H 1.1476 0.0125 0.1229 0.173 Uiso 1 1 calc R . .
H54F H 1.1156 0.0634 0.1727 0.173 Uiso 1 1 calc R . .
C16B C 0.8373(5) 0.0636(4) 0.1282(3) 0.071(2) Uani 1 1 d . . .
H16C H 0.8369 0.0616 0.1722 0.085 Uiso 1 1 calc R . .
H16D H 0.7785 0.0556 0.1150 0.085 Uiso 1 1 calc R . .
S17B S 0.86351(13) 0.14752(10) 0.10784(8) 0.0655(6) Uani 1 1 d . . .
C91B C 0.4217(4) -0.1525(4) 0.1119(3) 0.058(2) Uani 1 1 d . . .
H91C H 0.4293 -0.1785 0.1488 0.070 Uiso 1 1 calc R . .
H91D H 0.3900 -0.1112 0.1198 0.070 Uiso 1 1 calc R . .
C92B C 0.3861(5) -0.1934(4) 0.0591(3) 0.069(2) Uani 1 1 d . . .
H92C H 0.3594 -0.2356 0.0711 0.083 Uiso 1 1 calc R . .
H92D H 0.3491 -0.1678 0.0321 0.083 Uiso 1 1 calc R . .
C93B C 0.4776(5) -0.2009(3) 0.0366(3) 0.063(2) Uani 1 1 d . . .
H93C H 0.4832 -0.1936 -0.0068 0.076 Uiso 1 1 calc R . .
H93D H 0.5039 -0.2434 0.0482 0.076 Uiso 1 1 calc R . .
C91 C 0.4553(5) 0.0559(4) 0.4362(3) 0.063(2) Uani 1 1 d . . .
H91 H 0.4639 0.0772 0.3965 0.076 Uiso 1 1 calc R . .
Cl94 Cl 0.51703(13) -0.01585(10) 0.44018(8) 0.0698(6) Uani 1 1 d . . .
Cl92 Cl 0.48775(16) 0.11366(10) 0.49462(9) 0.0935(8) Uani 1 1 d . . .
Cl93 Cl 0.34503(15) 0.03840(13) 0.44607(13) 0.1163(9) Uani 1 1 d . . .
C81 C 0.7153(7) 0.3099(5) 0.1587(4) 0.123(4) Uani 1 1 d . . .
H81 H 0.6824 0.2706 0.1446 0.148 Uiso 1 1 calc R . .
Cl82 Cl 0.6481(2) 0.38501(18) 0.15246(15) 0.1638(13) Uani 1 1 d . . .
Cl83 Cl 0.8018(2) 0.32097(17) 0.11262(15) 0.1580(13) Uani 1 1 d . . .
Cl84 Cl 0.7423(3) 0.2984(2) 0.23431(14) 0.1854(16) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C2A 1.804(7) . ?
S1A S17A 2.052(2) . ?
C2A C3A 1.513(8) . ?
C3A N4A 1.436(7) . ?
C3A C31A 1.532(8) . ?
C31A O32A 1.188(7) . ?
C31A O33A 1.309(8) . ?
O33A C34A 1.423(8) . ?
N4A C5A 1.336(8) . ?
C5A O5A 1.243(7) . ?
C5A C6A 1.551(9) . ?
C6A N7A 1.453(8) . ?
C6A C61A 1.550(9) . ?
C61A C62A 1.500(10) . ?
C61A C63A 1.501(9) . ?
N7A C8A 1.347(8) . ?
C8A O8A 1.246(7) . ?
C8A C9A 1.502(9) . ?
C9A C10A 1.536(9) . ?
C9A C91A 1.565(8) . ?
C9A C93A 1.570(9) . ?
C93A C92A 1.521(9) . ?
C92A C91A 1.575(10) . ?
C10A O10A 1.235(7) . ?
C10A N11A 1.323(7) . ?
N11A C12A 1.415(7) . ?
C12A C13A 1.455(9) . ?
C12A C21A 1.589(14) . ?
C21A C23A 1.410(11) . ?
C21A C22A 1.577(12) . ?
C13A O13A 1.247(6) . ?
C13A N14A 1.351(7) . ?
N14A C15A 1.444(7) . ?
C15A C16A 1.497(8) . ?
C15A C51A 1.500(9) . ?
C51A O52A 1.202(7) . ?
C51A O53A 1.290(7) . ?
O53A C54A 1.445(8) . ?
C16A S17A 1.787(7) . ?
S1B C2B 1.785(7) . ?
S1B S17B 2.046(3) . ?
C2B C3B 1.502(8) . ?
C3B N4B 1.434(7) . ?
C3B C31B 1.474(8) . ?
C31B O32B 1.229(7) . ?
C31B O33B 1.320(7) . ?
O33B C34B 1.416(7) . ?
N4B C5B 1.368(7) . ?
C5B O5B 1.212(6) . ?
C5B C6B 1.473(8) . ?
C6B N7B 1.484(8) . ?
C6B C61B 1.536(9) . ?
C61B C62B 1.486(9) . ?
C61B C63B 1.494(10) . ?
N7B C8B 1.332(8) . ?
C8B O8B 1.257(7) . ?
C8B C9B 1.545(9) . ?
C9B C10B 1.474(8) . ?
C9B C93B 1.534(8) . ?
C9B C91B 1.607(8) . ?
C10B O10B 1.208(6) . ?
C10B N11B 1.355(7) . ?
N11B C12B 1.424(7) . ?
C12B C13B 1.498(9) . ?
C12B C21B 1.545(8) . ?
C21B C23B 1.499(7) . ?
C21B C22B 1.527(8) . ?
C13B O13B 1.209(7) . ?
C13B N14B 1.381(7) . ?
N14B C15B 1.426(8) . ?
C15B C51B 1.513(9) . ?
C15B C16B 1.535(9) . ?
C51B O52B 1.219(8) . ?
C51B O53B 1.333(8) . ?
O53B C54B 1.411(8) . ?
C16B S17B 1.768(8) . ?
C91B C92B 1.519(8) . ?
C92B C93B 1.511(9) . ?
C91 Cl94 1.715(7) . ?
C91 Cl93 1.759(7) . ?
C91 Cl92 1.794(7) . ?
C81 Cl83 1.696(10) . ?
C81 Cl84 1.733(9) . ?
C81 Cl82 1.821(10) . ?

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
C2A S1A S17A 103.3(2) . . ?
C3A C2A S1A 117.6(4) . . ?
N4A C3A C2A 109.6(5) . . ?
N4A C3A C31A 108.8(5) . . ?
C2A C3A C31A 110.7(5) . . ?
O32A C31A O33A 124.4(6) . . ?
O32A C31A C3A 124.0(7) . . ?
O33A C31A C3A 111.6(6) . . ?
C31A O33A C34A 114.2(5) . . ?
C5A N4A C3A 119.5(5) . . ?
O5A C5A N4A 123.7(6) . . ?
O5A C5A C6A 120.8(7) . . ?
N4A C5A C6A 115.5(6) . . ?
N7A C6A C61A 108.5(6) . . ?
N7A C6A C5A 110.2(6) . . ?
C61A C6A C5A 111.7(6) . . ?
C62A C61A C63A 107.7(7) . . ?
C62A C61A C6A 112.4(6) . . ?
C63A C61A C6A 110.4(6) . . ?
C8A N7A C6A 122.1(6) . . ?
O8A C8A N7A 120.3(7) . . ?
O8A C8A C9A 121.8(7) . . ?
N7A C8A C9A 117.9(6) . . ?
C8A C9A C10A 108.3(5) . . ?
C8A C9A C91A 113.4(6) . . ?
C10A C9A C91A 112.5(6) . . ?
C8A C9A C93A 115.1(6) . . ?
C10A C9A C93A 116.2(6) . . ?
C93A C9A C91A 90.6(5) . . ?
C92A C93A C9A 87.5(5) . . ?
C91A C92A C93A 92.0(6) . . ?
C9A C91A C92A 85.8(6) . . ?
O10A C10A N11A 124.0(6) . . ?
O10A C10A C9A 120.1(6) . . ?
N11A C10A C9A 115.9(6) . . ?
C10A N11A C12A 124.1(6) . . ?
N11A C12A C13A 109.7(6) . . ?
N11A C12A C21A 103.5(6) . . ?
C13A C12A C21A 108.5(6) . . ?
C22A C21A C23A 101.1(9) . . ?
C23A C21A C12A 105.1(10) . . ?
C22A C21A C12A 105.4(10) . . ?
O13A C13A N14A 119.3(7) . . ?
O13A C13A C12A 121.6(7) . . ?
N14A C13A C12A 119.0(6) . . ?
C13A N14A C15A 125.0(5) . . ?
N14A C15A C16A 110.4(6) . . ?
N14A C15A C51A 108.7(5) . . ?
C16A C15A C51A 114.0(6) . . ?
O52A C51A O53A 124.6(7) . . ?
O52A C51A C15A 121.8(7) . . ?
O53A C51A C15A 113.5(6) . . ?
C51A O53A C54A 115.6(5) . . ?
C15A C16A S17A 116.4(5) . . ?
C16A S17A S1A 103.8(2) . . ?
C2B S1B S17B 103.3(2) . . ?
C3B C2B S1B 116.3(4) . . ?
N4B C3B C31B 106.8(5) . . ?
N4B C3B C2B 112.0(5) . . ?
C31B C3B C2B 116.9(5) . . ?
O32B C31B O33B 122.5(6) . . ?
O32B C31B C3B 124.0(7) . . ?
O33B C31B C3B 113.5(6) . . ?
C31B O33B C34B 117.8(5) . . ?
C5B N4B C3B 123.1(5) . . ?
O5B C5B N4B 121.0(6) . . ?
O5B C5B C6B 123.9(6) . . ?
N4B C5B C6B 114.8(5) . . ?
C5B C6B N7B 109.2(5) . . ?
C5B C6B C61B 113.8(6) . . ?
N7B C6B C61B 110.3(5) . . ?
C62B C61B C63B 111.0(7) . . ?
C62B C61B C6B 112.4(6) . . ?
C63B C61B C6B 112.9(6) . . ?
C8B N7B C6B 122.9(5) . . ?
O8B C8B N7B 124.0(7) . . ?
O8B C8B C9B 120.6(6) . . ?
N7B C8B C9B 115.4(6) . . ?
C10B C9B C93B 121.2(6) . . ?
C10B C9B C8B 109.5(5) . . ?
C93B C9B C8B 111.1(5) . . ?
C10B C9B C91B 116.8(5) . . ?
C93B C9B C91B 84.0(5) . . ?
C8B C9B C91B 112.3(5) . . ?
O10B C10B N11B 122.1(6) . . ?
O10B C10B C9B 123.7(6) . . ?
N11B C10B C9B 113.5(6) . . ?
C10B N11B C12B 125.3(5) . . ?
N11B C12B C13B 106.9(5) . . ?
N11B C12B C21B 111.5(5) . . ?
C13B C12B C21B 112.5(5) . . ?
C23B C21B C22B 110.7(4) . . ?
C23B C21B C12B 111.2(5) . . ?
C22B C21B C12B 109.0(3) . . ?
O13B C13B N14B 120.2(7) . . ?
O13B C13B C12B 123.4(6) . . ?
N14B C13B C12B 116.4(6) . . ?
C13B N14B C15B 123.5(5) . . ?
N14B C15B C51B 110.9(6) . . ?
N14B C15B C16B 112.0(5) . . ?
C51B C15B C16B 112.9(6) . . ?
O52B C51B O53B 123.2(7) . . ?
O52B C51B C15B 123.7(7) . . ?
O53B C51B C15B 113.1(7) . . ?
C51B O53B C54B 117.1(6) . . ?
C15B C16B S17B 121.1(5) . . ?
C16B S17B S1B 104.5(2) . . ?
C92B C91B C9B 89.6(5) . . ?
C93B C92B C91B 87.8(5) . . ?
C92B C93B C9B 92.7(5) . . ?
Cl94 C91 Cl93 112.0(4) . . ?
Cl94 C91 Cl92 109.5(4) . . ?
Cl93 C91 Cl92 108.0(4) . . ?
Cl83 C81 Cl84 113.6(6) . . ?
Cl83 C81 Cl82 107.6(5) . . ?
Cl84 C81 Cl82 108.6(6) . . ?

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
S17A S1A C2A C3A 49.8(5) . . . . ?
S1A C2A C3A N4A -172.3(4) . . . . ?
S1A C2A C3A C31A 67.7(6) . . . . ?
N4A C3A C31A O32A -46.3(8) . . . . ?
C2A C3A C31A O32A 74.1(8) . . . . ?
N4A C3A C31A O33A 132.3(5) . . . . ?
C2A C3A C31A O33A -107.2(6) . . . . ?
O32A C31A O33A C34A -0.6(10) . . . . ?
C3A C31A O33A C34A -179.3(6) . . . . ?
C2A C3A N4A C5A 89.9(6) . . . . ?
C31A C3A N4A C5A -148.9(5) . . . . ?
C3A N4A C5A O5A 1.2(9) . . . . ?
C3A N4A C5A C6A 179.5(5) . . . . ?
O5A C5A C6A N7A -37.4(8) . . . . ?
N4A C5A C6A N7A 144.1(6) . . . . ?
O5A C5A C6A C61A 83.3(8) . . . . ?
N4A C5A C6A C61A -95.2(6) . . . . ?
N7A C6A C61A C62A 171.7(6) . . . . ?
C5A C6A C61A C62A 50.0(8) . . . . ?
N7A C6A C61A C63A -68.2(7) . . . . ?
C5A C6A C61A C63A 170.2(6) . . . . ?
C61A C6A N7A C8A 163.3(6) . . . . ?
C5A C6A N7A C8A -74.1(7) . . . . ?
C6A N7A C8A O8A -2.6(9) . . . . ?
C6A N7A C8A C9A 175.6(6) . . . . ?
O8A C8A C9A C10A 88.0(7) . . . . ?
N7A C8A C9A C10A -90.2(7) . . . . ?
O8A C8A C9A C91A -37.6(9) . . . . ?
N7A C8A C9A C91A 144.2(6) . . . . ?
O8A C8A C9A C93A -140.0(6) . . . . ?
N7A C8A C9A C93A 41.8(8) . . . . ?
C8A C9A C93A C92A 100.8(7) . . . . ?
C10A C9A C93A C92A -131.1(6) . . . . ?
C91A C9A C93A C92A -15.5(6) . . . . ?
C9A C93A C92A C91A 15.4(6) . . . . ?
C8A C9A C91A C92A -102.8(7) . . . . ?
C10A C9A C91A C92A 133.9(6) . . . . ?
C93A C9A C91A C92A 15.0(6) . . . . ?
C93A C92A C91A C9A -15.5(6) . . . . ?
C8A C9A C10A O10A 112.8(7) . . . . ?
C91A C9A C10A O10A -121.0(7) . . . . ?
C93A C9A C10A O10A -18.6(9) . . . . ?
C8A C9A C10A N11A -66.2(7) . . . . ?
C91A C9A C10A N11A 59.9(8) . . . . ?
C93A C9A C10A N11A 162.4(6) . . . . ?
O10A C10A N11A C12A -6.2(10) . . . . ?
C9A C10A N11A C12A 172.8(6) . . . . ?
C10A N11A C12A C13A -123.8(7) . . . . ?
C10A N11A C12A C21A 120.5(8) . . . . ?
N11A C12A C21A C23A -172.2(8) . . . . ?
C13A C12A C21A C23A 71.3(10) . . . . ?
N11A C12A C21A C22A -65.9(10) . . . . ?
C13A C12A C21A C22A 177.6(8) . . . . ?
N11A C12A C13A O13A -37.9(9) . . . . ?
C21A C12A C13A O13A 74.5(9) . . . . ?
N11A C12A C13A N14A 141.5(6) . . . . ?
C21A C12A C13A N14A -106.1(8) . . . . ?
O13A C13A N14A C15A 7.8(10) . . . . ?
C12A C13A N14A C15A -171.6(6) . . . . ?
C13A N14A C15A C16A 90.9(7) . . . . ?
C13A N14A C15A C51A -143.3(6) . . . . ?
N14A C15A C51A O52A -59.7(8) . . . . ?
C16A C15A C51A O52A 63.9(8) . . . . ?
N14A C15A C51A O53A 117.8(6) . . . . ?
C16A C15A C51A O53A -118.5(6) . . . . ?
O52A C51A O53A C54A -3.0(10) . . . . ?
C15A C51A O53A C54A 179.5(6) . . . . ?
N14A C15A C16A S17A -164.7(4) . . . . ?
C51A C15A C16A S17A 72.6(7) . . . . ?
C15A C16A S17A S1A 63.2(5) . . . . ?
C2A S1A S17A C16A 58.3(3) . . . . ?
S17B S1B C2B C3B 55.9(5) . . . . ?
S1B C2B C3B N4B -165.5(4) . . . . ?
S1B C2B C3B C31B 70.8(6) . . . . ?
N4B C3B C31B O32B -102.9(7) . . . . ?
C2B C3B C31B O32B 23.5(8) . . . . ?
N4B C3B C31B O33B 76.2(6) . . . . ?
C2B C3B C31B O33B -157.4(5) . . . . ?
O32B C31B O33B C34B 4.1(9) . . . . ?
C3B C31B O33B C34B -175.0(5) . . . . ?
C31B C3B N4B C5B -132.6(6) . . . . ?
C2B C3B N4B C5B 98.1(6) . . . . ?
C3B N4B C5B O5B 4.8(9) . . . . ?
C3B N4B C5B C6B 179.7(6) . . . . ?
O5B C5B C6B N7B -46.3(8) . . . . ?
N4B C5B C6B N7B 138.9(5) . . . . ?
O5B C5B C6B C61B 77.5(8) . . . . ?
N4B C5B C6B C61B -97.3(6) . . . . ?
C5B C6B C61B C62B 51.8(8) . . . . ?
N7B C6B C61B C62B 175.0(6) . . . . ?
C5B C6B C61B C63B 178.3(7) . . . . ?
N7B C6B C61B C63B -58.5(8) . . . . ?
C5B C6B N7B C8B -100.1(7) . . . . ?
C61B C6B N7B C8B 134.0(6) . . . . ?
C6B N7B C8B O8B -3.3(10) . . . . ?
C6B N7B C8B C9B 175.9(5) . . . . ?
O8B C8B C9B C10B 102.2(7) . . . . ?
N7B C8B C9B C10B -76.9(7) . . . . ?
O8B C8B C9B C93B -34.2(8) . . . . ?
N7B C8B C9B C93B 146.6(6) . . . . ?
O8B C8B C9B C91B -126.4(6) . . . . ?
N7B C8B C9B C91B 54.5(7) . . . . ?
C93B C9B C10B O10B -100.9(8) . . . . ?
C8B C9B C10B O10B 127.7(7) . . . . ?
C91B C9B C10B O10B -1.3(10) . . . . ?
C93B C9B C10B N11B 69.5(8) . . . . ?
C8B C9B C10B N11B -61.9(7) . . . . ?
C91B C9B C10B N11B 169.1(6) . . . . ?
O10B C10B N11B C12B -8.3(11) . . . . ?
C9B C10B N11B C12B -178.8(6) . . . . ?
C10B N11B C12B C13B -118.8(7) . . . . ?
C10B N11B C12B C21B 117.9(7) . . . . ?
N11B C12B C21B C23B -52.6(6) . . . . ?
C13B C12B C21B C23B -172.7(5) . . . . ?
N11B C12B C21B C22B -174.9(3) . . . . ?
C13B C12B C21B C22B 65.0(5) . . . . ?
N11B C12B C13B O13B -42.0(8) . . . . ?
C21B C12B C13B O13B 80.7(8) . . . . ?
N11B C12B C13B N14B 139.0(6) . . . . ?
C21B C12B C13B N14B -98.3(6) . . . . ?
O13B C13B N14B C15B 7.4(10) . . . . ?
C12B C13B N14B C15B -173.6(6) . . . . ?
C13B N14B C15B C51B -143.6(6) . . . . ?
C13B N14B C15B C16B 89.2(7) . . . . ?
N14B C15B C51B O52B -21.4(9) . . . . ?
C16B C15B C51B O52B 105.3(8) . . . . ?
N14B C15B C51B O53B 158.4(5) . . . . ?
C16B C15B C51B O53B -74.9(7) . . . . ?
O52B C51B O53B C54B -2.3(11) . . . . ?
C15B C51B O53B C54B 177.9(7) . . . . ?
N14B C15B C16B S17B -167.2(5) . . . . ?
C51B C15B C16B S17B 66.8(7) . . . . ?
C15B C16B S17B S1B 54.1(6) . . . . ?
C2B S1B S17B C16B 57.1(3) . . . . ?
C10B C9B C91B C92B -139.8(6) . . . . ?
C93B C9B C91B C92B -17.8(5) . . . . ?
C8B C9B C91B C92B 92.6(6) . . . . ?
C9B C91B C92B C93B 18.0(5) . . . . ?
C91B C92B C93B C9B -18.9(5) . . . . ?
C10B C9B C93B C92B 135.7(6) . . . . ?
C8B C9B C93B C92B -93.7(6) . . . . ?
C91B C9B C93B C92B 18.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END

# Attachment 'ban2.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 679909'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H38 N4 O8 S2'
_chemical_formula_weight         574.70

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   I2

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

_cell_length_a                   24.866(5)
_cell_length_b                   5.1362(8)
_cell_length_c                   24.893(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.12(2)
_cell_angle_gamma                90.00
_cell_volume                     2965.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9526
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.09

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            9526
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.3481
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         30.09
_reflns_number_total             7462
_reflns_number_gt                3402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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.

four atoms were given isor constraints
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
_refine_ls_weighting_details
w=1/[σ²(Fo²)+(0.0249P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(10)
_refine_ls_number_reflns         7462
_refine_ls_number_parameters     349
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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 0.48002(5) 0.2835(3) 0.40379(5) 0.0226(3) Uani 1 1 d . . .
C2 C 0.54643(18) 0.3999(9) 0.45504(17) 0.0164(11) Uani 1 1 d U . .
H2A H 0.5383 0.4782 0.4868 0.020 Uiso 1 1 calc R . .
H2B H 0.5713 0.2512 0.4703 0.020 Uiso 1 1 calc R . .
C3 C 0.57946(17) 0.5952(10) 0.43364(17) 0.0169(10) Uani 1 1 d . . .
H3 H 0.5547 0.7465 0.4183 0.020 Uiso 1 1 calc R . .
C31 C 0.6317(2) 0.6825(12) 0.4877(2) 0.0284(15) Uani 1 1 d . . .
O32 O 0.67778(17) 0.5939(9) 0.50091(15) 0.0458(11) Uani 1 1 d . . .
O33 O 0.61637(13) 0.8751(7) 0.51537(13) 0.0225(8) Uani 1 1 d . . .
C34 C 0.6621(2) 0.9757(11) 0.5663(2) 0.0322(15) Uani 1 1 d . . .
H34A H 0.6473 1.1152 0.5826 0.048 Uiso 1 1 calc R . .
H34B H 0.6932 1.0391 0.5557 0.048 Uiso 1 1 calc R . .
H34C H 0.6760 0.8389 0.5942 0.048 Uiso 1 1 calc R . .
N4 N 0.60087(16) 0.5022(8) 0.39032(15) 0.0183(10) Uani 1 1 d . . .
H4 H 0.6021 0.3376 0.3845 0.022 Uiso 1 1 calc R . .
C5 C 0.6184(2) 0.6659(12) 0.3600(2) 0.0256(13) Uani 1 1 d . . .
O5 O 0.61743(15) 0.9021(7) 0.36475(14) 0.0238(9) Uani 1 1 d . . .
C6 C 0.64810(18) 0.5382(9) 0.32107(17) 0.0114(10) Uani 1 1 d U . .
H6 H 0.6504 0.3493 0.3271 0.014 Uiso 1 1 calc R . .
C61 C 0.7097(2) 0.6514(17) 0.3370(2) 0.054(2) Uani 1 1 d . . .
H61 H 0.7086 0.8418 0.3343 0.065 Uiso 1 1 calc R . .
C62 C 0.7457(3) 0.5616(18) 0.3991(3) 0.095(3) Uani 1 1 d . . .
H62A H 0.7290 0.6306 0.4253 0.143 Uiso 1 1 calc R . .
H62B H 0.7845 0.6237 0.4095 0.143 Uiso 1 1 calc R . .
H62C H 0.7458 0.3749 0.4008 0.143 Uiso 1 1 calc R . .
C63 C 0.7370(3) 0.5391(18) 0.2987(3) 0.107(3) Uani 1 1 d . . .
H63D H 0.7766 0.5918 0.3115 0.160 Uiso 1 1 calc R . .
H63E H 0.7172 0.5996 0.2601 0.160 Uiso 1 1 calc R . .
H63F H 0.7348 0.3526 0.2996 0.160 Uiso 1 1 calc R . .
N7 N 0.61359(15) 0.5955(9) 0.26023(14) 0.0181(9) Uani 1 1 d . . .
H7 H 0.5999 0.7499 0.2514 0.022 Uiso 1 1 calc R . .
C8 C 0.6030(2) 0.4236(11) 0.2195(2) 0.0194(12) Uani 1 1 d . . .
O8 O 0.61198(15) 0.1892(7) 0.22981(13) 0.0304(10) Uani 1 1 d . . .
C9 C 0.5761(2) 0.5290(9) 0.15790(19) 0.0206(12) Uani 1 1 d . . .
C10 C 0.51139(18) 0.5717(9) 0.14433(17) 0.0100(9) Uani 1 1 d U . .
O10 O 0.49324(15) 0.8013(8) 0.14016(14) 0.0388(10) Uani 1 1 d . . .
N11 N 0.47959(14) 0.3670(7) 0.13931(14) 0.0098(8) Uani 1 1 d U . .
H11 H 0.4954 0.2155 0.1448 0.012 Uiso 1 1 calc R . .
C12 C 0.4160(2) 0.3897(10) 0.12420(18) 0.0233(12) Uani 1 1 d . . .
H12 H 0.4036 0.5623 0.1076 0.028 Uiso 1 1 calc R . .
C21 C 0.3820(2) 0.1861(10) 0.08176(18) 0.0248(13) Uani 1 1 d . . .
H21 H 0.3906 0.0159 0.1007 0.030 Uiso 1 1 calc R . .
C22 C 0.3993(2) 0.1778(12) 0.0285(2) 0.0415(16) Uani 1 1 d . . .
H22A H 0.3817 0.0300 0.0053 0.062 Uiso 1 1 calc R . .
H22B H 0.4405 0.1638 0.0405 0.062 Uiso 1 1 calc R . .
H22C H 0.3867 0.3344 0.0065 0.062 Uiso 1 1 calc R . .
C23 C 0.3176(2) 0.2403(12) 0.0661(2) 0.0410(16) Uani 1 1 d . . .
H23D H 0.2956 0.1081 0.0402 0.062 Uiso 1 1 calc R . .
H23E H 0.3084 0.4074 0.0478 0.062 Uiso 1 1 calc R . .
H23F H 0.3085 0.2392 0.1004 0.062 Uiso 1 1 calc R . .
C13 C 0.40684(19) 0.3717(10) 0.18279(18) 0.0164(11) Uani 1 1 d . . .
O13 O 0.40156(13) 0.1611(7) 0.20265(12) 0.0204(8) Uani 1 1 d . . .
N14 N 0.40087(14) 0.5918(8) 0.20568(13) 0.0153(9) Uani 1 1 d . . .
H14 H 0.4049 0.7330 0.1890 0.018 Uiso 1 1 calc R . .
C15 C 0.38787(17) 0.6136(10) 0.25735(16) 0.0136(9) Uani 1 1 d . . .
H15 H 0.3754 0.4414 0.2652 0.016 Uiso 1 1 calc R . .
C51 C 0.33957(19) 0.8002(12) 0.2511(2) 0.0212(11) Uani 1 1 d . . .
O52 O 0.33541(16) 0.9498(7) 0.28807(13) 0.0276(9) Uani 1 1 d . . .
O53 O 0.29656(14) 0.7779(8) 0.19893(14) 0.0314(9) Uani 1 1 d . . .
C54 C 0.2479(2) 0.9441(12) 0.1881(2) 0.0433(17) Uani 1 1 d . . .
H54A H 0.2214 0.9176 0.1494 0.065 Uiso 1 1 calc R . .
H54B H 0.2604 1.1223 0.1928 0.065 Uiso 1 1 calc R . .
H54C H 0.2291 0.9044 0.2147 0.065 Uiso 1 1 calc R . .
C16 C 0.4423(2) 0.6863(10) 0.30930(17) 0.0236(12) Uani 1 1 d . . .
H16A H 0.4503 0.8704 0.3077 0.028 Uiso 1 1 calc R . .
H16B H 0.4750 0.5896 0.3073 0.028 Uiso 1 1 calc R . .
C91 C 0.58738(19) 0.3806(9) 0.10750(17) 0.0148(10) Uani 1 1 d . . .
H91A H 0.6225 0.2784 0.1197 0.018 Uiso 1 1 calc R . .
H91B H 0.5547 0.2803 0.0829 0.018 Uiso 1 1 calc R . .
C92 C 0.5932(2) 0.6544(11) 0.08354(19) 0.0303(13) Uani 1 1 d . . .
H92C H 0.6260 0.6712 0.0713 0.036 Uiso 1 1 calc R . .
H92D H 0.5581 0.7166 0.0540 0.036 Uiso 1 1 calc R . .
C93 C 0.6034(2) 0.7632(11) 0.1419(2) 0.0305(13) Uani 1 1 d . . .
H93E H 0.5826 0.9237 0.1411 0.037 Uiso 1 1 calc R . .
H93F H 0.6439 0.7832 0.1652 0.037 Uiso 1 1 calc R . .
S17 S 0.43290(5) 0.6135(3) 0.37784(5) 0.0211(3) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.787(4) . ?
S1 S17 2.0293(19) . ?
C2 C3 1.510(6) . ?
C3 N4 1.445(5) . ?
C3 C31 1.561(6) . ?
C31 O32 1.165(5) . ?
C31 O33 1.337(6) . ?
O33 C34 1.459(6) . ?
N4 C5 1.305(6) . ?
C5 O5 1.220(6) . ?
C5 C6 1.560(6) . ?
C6 N7 1.477(5) . ?
C6 C61 1.551(7) . ?
C61 C63 1.471(8) . ?
C61 C62 1.551(8) . ?
N7 C8 1.297(6) . ?
C8 O8 1.234(6) . ?
C8 C9 1.535(6) . ?
C9 C93 1.503(6) . ?
C9 C10 1.537(6) . ?
C9 C91 1.577(6) . ?
C10 O10 1.253(6) . ?
C10 N11 1.294(5) . ?
N11 C12 1.492(5) . ?
C12 C21 1.510(6) . ?
C12 C13 1.558(6) . ?
C21 C23 1.531(6) . ?
C21 C22 1.534(5) . ?
C13 O13 1.216(5) . ?
C13 N14 1.298(6) . ?
N14 C15 1.439(5) . ?
C15 C51 1.500(6) . ?
C15 C16 1.544(6) . ?
C51 O52 1.231(6) . ?
C51 O53 1.358(5) . ?
O53 C54 1.426(6) . ?
C16 S17 1.842(4) . ?
C91 C92 1.555(7) . ?
C92 C93 1.491(6) . ?

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
C2 S1 S17 103.10(17) . . ?
C3 C2 S1 116.8(3) . . ?
N4 C3 C2 115.9(4) . . ?
N4 C3 C31 108.8(3) . . ?
C2 C3 C31 106.0(4) . . ?
O32 C31 O33 125.2(5) . . ?
O32 C31 C3 124.0(5) . . ?
O33 C31 C3 110.7(4) . . ?
C31 O33 C34 115.6(4) . . ?
C5 N4 C3 120.5(4) . . ?
O5 C5 N4 124.2(5) . . ?
O5 C5 C6 120.6(5) . . ?
N4 C5 C6 114.8(5) . . ?
N7 C6 C61 110.0(4) . . ?
N7 C6 C5 108.8(4) . . ?
C61 C6 C5 109.2(4) . . ?
C63 C61 C6 109.3(6) . . ?
C63 C61 C62 107.1(6) . . ?
C6 C61 C62 107.7(5) . . ?
C8 N7 C6 123.0(4) . . ?
O8 C8 N7 122.1(5) . . ?
O8 C8 C9 122.2(5) . . ?
N7 C8 C9 115.7(5) . . ?
C93 C9 C8 118.2(4) . . ?
C93 C9 C10 111.4(4) . . ?
C8 C9 C10 108.3(4) . . ?
C93 C9 C91 87.1(3) . . ?
C8 C9 C91 119.1(4) . . ?
C10 C9 C91 111.5(4) . . ?
O10 C10 N11 124.5(4) . . ?
O10 C10 C9 118.0(4) . . ?
N11 C10 C9 117.4(4) . . ?
C10 N11 C12 121.1(4) . . ?
N11 C12 C21 113.4(4) . . ?
N11 C12 C13 105.0(4) . . ?
C21 C12 C13 112.3(4) . . ?
C12 C21 C23 108.8(4) . . ?
C12 C21 C22 111.3(4) . . ?
C23 C21 C22 112.2(4) . . ?
O13 C13 N14 123.4(4) . . ?
O13 C13 C12 120.5(4) . . ?
N14 C13 C12 116.0(4) . . ?
C13 N14 C15 123.9(4) . . ?
N14 C15 C51 112.8(4) . . ?
N14 C15 C16 110.9(3) . . ?
C51 C15 C16 111.1(4) . . ?
O52 C51 O53 121.2(5) . . ?
O52 C51 C15 127.0(4) . . ?
O53 C51 C15 111.7(4) . . ?
C51 O53 C54 116.9(4) . . ?
C15 C16 S17 111.2(3) . . ?
C92 C91 C9 86.3(3) . . ?
C93 C92 C91 88.4(4) . . ?
C92 C93 C9 91.4(4) . . ?
C16 S17 S1 102.30(17) . . ?

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
S17 S1 C2 C3 -59.3(4) . . . . ?
S1 C2 C3 N4 -64.5(5) . . . . ?
S1 C2 C3 C31 174.7(3) . . . . ?
N4 C3 C31 O32 -28.7(7) . . . . ?
C2 C3 C31 O32 96.6(6) . . . . ?
N4 C3 C31 O33 149.8(4) . . . . ?
C2 C3 C31 O33 -84.9(5) . . . . ?
O32 C31 O33 C34 -0.6(8) . . . . ?
C3 C31 O33 C34 -179.1(4) . . . . ?
C2 C3 N4 C5 164.7(4) . . . . ?
C31 C3 N4 C5 -76.0(5) . . . . ?
C3 N4 C5 O5 -1.1(8) . . . . ?
C3 N4 C5 C6 171.9(4) . . . . ?
O5 C5 C6 N7 -69.3(6) . . . . ?
N4 C5 C6 N7 117.3(4) . . . . ?
O5 C5 C6 C61 50.8(7) . . . . ?
N4 C5 C6 C61 -122.5(5) . . . . ?
N7 C6 C61 C63 -58.3(7) . . . . ?
C5 C6 C61 C63 -177.7(5) . . . . ?
N7 C6 C61 C62 -174.3(5) . . . . ?
C5 C6 C61 C62 66.3(7) . . . . ?
C61 C6 N7 C8 102.6(5) . . . . ?
C5 C6 N7 C8 -137.7(5) . . . . ?
C6 N7 C8 O8 13.3(7) . . . . ?
C6 N7 C8 C9 -169.3(4) . . . . ?
O8 C8 C9 C93 -134.0(5) . . . . ?
N7 C8 C9 C93 48.5(6) . . . . ?
O8 C8 C9 C10 98.2(5) . . . . ?
N7 C8 C9 C10 -79.3(5) . . . . ?
O8 C8 C9 C91 -30.6(7) . . . . ?
N7 C8 C9 C91 152.0(4) . . . . ?
C93 C9 C10 O10 -21.9(6) . . . . ?
C8 C9 C10 O10 109.6(5) . . . . ?
C91 C9 C10 O10 -117.5(4) . . . . ?
C93 C9 C10 N11 159.6(4) . . . . ?
C8 C9 C10 N11 -68.8(5) . . . . ?
C91 C9 C10 N11 64.1(5) . . . . ?
O10 C10 N11 C12 3.8(6) . . . . ?
C9 C10 N11 C12 -177.9(3) . . . . ?
C10 N11 C12 C21 139.0(4) . . . . ?
C10 N11 C12 C13 -98.0(5) . . . . ?
N11 C12 C21 C23 -175.8(4) . . . . ?
C13 C12 C21 C23 65.3(5) . . . . ?
N11 C12 C21 C22 -51.7(5) . . . . ?
C13 C12 C21 C22 -170.5(4) . . . . ?
N11 C12 C13 O13 -87.0(5) . . . . ?
C21 C12 C13 O13 36.7(6) . . . . ?
N11 C12 C13 N14 98.1(5) . . . . ?
C21 C12 C13 N14 -138.2(4) . . . . ?
O13 C13 N14 C15 0.6(7) . . . . ?
C12 C13 N14 C15 175.3(4) . . . . ?
C13 N14 C15 C51 -131.7(5) . . . . ?
C13 N14 C15 C16 103.1(5) . . . . ?
N14 C15 C51 O52 -143.2(5) . . . . ?
C16 C15 C51 O52 -18.1(7) . . . . ?
N14 C15 C51 O53 40.5(6) . . . . ?
C16 C15 C51 O53 165.6(4) . . . . ?
O52 C51 O53 C54 2.9(7) . . . . ?
C15 C51 O53 C54 179.5(4) . . . . ?
N14 C15 C16 S17 -161.8(3) . . . . ?
C51 C15 C16 S17 72.0(4) . . . . ?
C93 C9 C91 C92 -19.0(4) . . . . ?
C8 C9 C91 C92 -139.9(5) . . . . ?
C10 C9 C91 C92 92.8(4) . . . . ?
C9 C91 C92 C93 19.2(4) . . . . ?
C91 C92 C93 C9 -20.1(4) . . . . ?
C8 C9 C93 C92 141.6(4) . . . . ?
C10 C9 C93 C92 -92.1(4) . . . . ?
C91 C9 C93 C92 19.9(4) . . . . ?
C15 C16 S17 S1 103.9(3) . . . . ?
C2 S1 S17 C16 99.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.078

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END


