# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1532903'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35 I N2 O5 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         742.66

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2348(9)
_cell_length_b                   13.7713(10)
_cell_length_c                   21.3593(15)
_cell_angle_alpha                74.8147(9)
_cell_angle_beta                 78.2115(10)
_cell_angle_gamma                80.1920(9)
_cell_volume                     3373.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7597
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.34
_cell_measurement_temperature    173

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512

_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            19506
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             14722
_reflns_number_gt                12094
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1292
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         14722
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+3.5946P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.971
_refine_diff_density_min         -2.755
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.4742 1.8119 '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'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3354(3) 0.6289(3) 0.22756(17) 0.0269(7) Uani d . . . 1 . .
C C2 0.3107(3) 0.5276(3) 0.26929(18) 0.0337(8) Uani d . . . 1 . .
H H2A 0.356 0.4745 0.2489 0.051 Uiso calc U . R 1 . .
H H2B 0.2307 0.5219 0.2734 0.051 Uiso calc U . R 1 . .
H H2C 0.3293 0.5196 0.313 0.051 Uiso calc U . R 1 . .
C C3 0.4122(3) 0.6565(3) 0.17122(16) 0.0257(7) Uani d . . . 1 . .
C C4 0.4051(3) 0.7646(3) 0.15126(17) 0.0294(8) Uani d . . . 1 . .
C C5 0.4630(4) 0.8342(3) 0.1000(2) 0.0430(10) Uani d . . . 1 . .
H H5 0.5203 0.8116 0.0678 0.052 Uiso calc U . R 1 . .
C C6 0.4343(5) 0.9355(4) 0.0979(2) 0.0572(13) Uani d . . . 1 . .
H H6 0.4728 0.9836 0.0639 0.069 Uiso calc U . R 1 . .
C C7 0.3489(5) 0.9695(4) 0.1449(2) 0.0615(15) Uani d . . . 1 . .
H H7 0.3302 1.0404 0.1414 0.074 Uiso calc U . R 1 . .
C C8 0.2918(4) 0.9040(3) 0.1955(2) 0.0473(11) Uani d . . . 1 . .
H H8 0.2352 0.9278 0.2275 0.057 Uiso calc U . R 1 . .
C C9 0.3201(3) 0.7997(3) 0.19829(19) 0.0344(8) Uani d . . . 1 . .
C C10 0.1834(3) 0.7195(3) 0.29679(19) 0.0361(9) Uani d . . . 1 . .
C C11 0.0649(3) 0.7398(3) 0.2796(2) 0.0406(10) Uani d . . . 1 . .
C C12 0.0633(4) 0.7359(4) 0.2096(2) 0.0524(12) Uani d . . . 1 . .
H H12A 0.1003 0.67 0.2023 0.079 Uiso calc U . R 1 . .
H H12B 0.1032 0.7899 0.1789 0.079 Uiso calc U . R 1 . .
H H12C -0.0148 0.7453 0.2024 0.079 Uiso calc U . R 1 . .
C C13 0.0104(5) 0.8424(5) 0.2920(4) 0.096(3) Uani d . . . 1 . .
H H13A -0.0696 0.8513 0.2888 0.144 Uiso calc U . R 1 . .
H H13B 0.0474 0.8963 0.259 0.144 Uiso calc U . R 1 . .
H H13C 0.0184 0.8459 0.336 0.144 Uiso calc U . R 1 . .
C C14 -0.0014(5) 0.6568(6) 0.3263(3) 0.084(2) Uani d . . . 1 . .
H H14A 0.0004 0.6569 0.3719 0.125 Uiso calc U . R 1 . .
H H14B 0.0326 0.5907 0.3179 0.125 Uiso calc U . R 1 . .
H H14C -0.0796 0.6698 0.3189 0.125 Uiso calc U . R 1 . .
C C15 0.6560(3) 0.5518(3) 0.16326(17) 0.0251(7) Uani d . . . 1 . .
C C16 0.7476(3) 0.5955(3) 0.1244(2) 0.0395(9) Uani d . . . 1 . .
H H16 0.7472 0.6258 0.079 0.047 Uiso calc U . R 1 . .
C C17 0.8405(4) 0.5943(4) 0.1526(2) 0.0476(11) Uani d . . . 1 . .
H H17 0.9048 0.6237 0.1267 0.057 Uiso calc U . R 1 . .
C C18 0.8386(4) 0.5502(3) 0.2186(2) 0.0449(11) Uani d . . . 1 . .
H H18 0.9016 0.5506 0.2382 0.054 Uiso calc U . R 1 . .
C C19 0.7469(4) 0.5057(3) 0.2565(2) 0.0405(9) Uani d . . . 1 . .
H H19 0.7472 0.4754 0.3019 0.049 Uiso calc U . R 1 . .
C C20 0.6540(3) 0.5047(3) 0.22901(18) 0.0313(8) Uani d . . . 1 . .
H H20 0.5911 0.4726 0.2545 0.038 Uiso calc U . R 1 . .
C C21 0.5847(3) 0.1859(3) 0.32555(18) 0.0324(8) Uani d . . . 1 . .
C C22 0.6192(3) 0.0835(3) 0.3500(2) 0.0396(9) Uani d . . . 1 . .
H H22 0.63 0.0594 0.3945 0.048 Uiso calc U . R 1 . .
C C23 0.6377(4) 0.0166(4) 0.3089(2) 0.0480(11) Uani d . . . 1 . .
H H23 0.6624 -0.053 0.3256 0.058 Uiso calc U . R 1 . .
C C24 0.6210(4) 0.0495(5) 0.2450(2) 0.0567(13) Uani d . . . 1 . .
C C25 0.6353(6) -0.0242(6) 0.2011(3) 0.095(2) Uani d . . . 1 . .
H H25A 0.6982 -0.0769 0.2111 0.142 Uiso calc U . R 1 . .
H H25B 0.6508 0.0125 0.1548 0.142 Uiso calc U . R 1 . .
H H25C 0.5662 -0.0556 0.2089 0.142 Uiso calc U . R 1 . .
C C26 0.5863(5) 0.1514(5) 0.2211(2) 0.0620(15) Uani d . . . 1 . .
H H26 0.5754 0.175 0.1766 0.074 Uiso calc U . R 1 . .
C C27 0.5670(4) 0.2195(4) 0.2611(2) 0.0493(11) Uani d . . . 1 . .
H H27 0.5417 0.2889 0.2442 0.059 Uiso calc U . R 1 . .
C C28 0.3096(3) 0.3050(3) 0.48882(17) 0.0268(7) Uani d . . . 1 . .
C C29 0.3111(3) 0.3308(3) 0.5470(2) 0.0385(9) Uani d . . . 1 . .
H H29 0.3535 0.2873 0.5784 0.046 Uiso calc U . R 1 . .
C C30 0.2500(4) 0.4208(4) 0.5594(2) 0.0457(10) Uani d . . . 1 . .
H H30 0.2513 0.4383 0.5994 0.055 Uiso calc U . R 1 . .
C C31 0.1872(3) 0.4854(3) 0.5144(2) 0.0442(10) Uani d . . . 1 . .
C C32 0.1858(4) 0.4574(3) 0.4569(2) 0.0431(10) Uani d . . . 1 . .
H H32 0.142 0.5001 0.426 0.052 Uiso calc U . R 1 . .
C C33 0.2467(3) 0.3688(3) 0.4434(2) 0.0368(9) Uani d . . . 1 . .
H H33 0.2455 0.3516 0.4033 0.044 Uiso calc U . R 1 . .
C C34 0.1226(5) 0.5837(4) 0.5279(3) 0.0662(15) Uani d . . . 1 . .
H H34A 0.1347 0.6384 0.4882 0.099 Uiso calc U . R 1 . .
H H34B 0.149 0.5998 0.5639 0.099 Uiso calc U . R 1 . .
H H34C 0.0421 0.5766 0.5403 0.099 Uiso calc U . R 1 . .
C C35 0.7783(3) 0.9575(3) 0.65523(18) 0.0286(7) Uani d . . . 1 . .
C C36 0.6804(3) 0.9098(4) 0.6985(2) 0.0419(10) Uani d . . . 1 . .
H H36A 0.6687 0.9261 0.7415 0.063 Uiso calc U . R 1 . .
H H36B 0.6952 0.8361 0.704 0.063 Uiso calc U . R 1 . .
H H36C 0.6129 0.9357 0.6783 0.063 Uiso calc U . R 1 . .
C C37 0.7843(3) 1.0328(3) 0.59866(18) 0.0276(7) Uani d . . . 1 . .
C C38 0.8984(3) 1.0531(3) 0.57548(17) 0.0246(7) Uani d . . . 1 . .
C C39 0.9611(3) 0.9850(2) 0.62019(16) 0.0239(7) Uani d . . . 1 . .
C C40 1.0767(3) 0.9852(3) 0.61527(18) 0.0301(8) Uani d . . . 1 . .
H H40 1.1183 0.9395 0.6462 0.036 Uiso calc U . R 1 . .
C C41 1.1278(3) 1.0552(3) 0.5632(2) 0.0342(8) Uani d . . . 1 . .
H H41 1.2063 1.0575 0.5583 0.041 Uiso calc U . R 1 . .
C C42 1.0671(4) 1.1225(3) 0.5177(2) 0.0383(9) Uani d . . . 1 . .
H H42 1.105 1.1691 0.4823 0.046 Uiso calc U . R 1 . .
C C43 0.9525(3) 1.1226(3) 0.52323(18) 0.0322(8) Uani d . . . 1 . .
H H43 0.9114 1.1689 0.4922 0.039 Uiso calc U . R 1 . .
C C44 0.9159(3) 0.8599(3) 0.72902(18) 0.0323(8) Uani d . . . 1 . .
C C45 0.9790(4) 0.7557(3) 0.72772(19) 0.0382(9) Uani d . . . 1 . .
C C46 0.8940(6) 0.6820(4) 0.7605(3) 0.0753(18) Uani d . . . 1 . .
H H46A 0.8575 0.6955 0.8033 0.113 Uiso calc U . R 1 . .
H H46B 0.9323 0.6125 0.767 0.113 Uiso calc U . R 1 . .
H H46C 0.8371 0.6904 0.7326 0.113 Uiso calc U . R 1 . .
C C47 1.0719(6) 0.7370(5) 0.7698(3) 0.080(2) Uani d . . . 1 . .
H H47A 1.1235 0.7884 0.7511 0.12 Uiso calc U . R 1 . .
H H47B 1.1136 0.6695 0.7703 0.12 Uiso calc U . R 1 . .
H H47C 1.0379 0.7413 0.8149 0.12 Uiso calc U . R 1 . .
C C48 1.0300(5) 0.7389(3) 0.6599(2) 0.0513(12) Uani d . . . 1 . .
H H48A 0.9708 0.7523 0.6329 0.077 Uiso calc U . R 1 . .
H H48B 1.0653 0.6686 0.6639 0.077 Uiso calc U . R 1 . .
H H48C 1.0868 0.785 0.6392 0.077 Uiso calc U . R 1 . .
C C49 0.5981(3) 1.2229(3) 0.58463(19) 0.0307(8) Uani d . . . 1 . .
C C50 0.6097(3) 1.3175(3) 0.5438(2) 0.0342(8) Uani d . . . 1 . .
H H50 0.6442 1.325 0.499 0.041 Uiso calc U . R 1 . .
C C51 0.5697(3) 1.4015(3) 0.5698(2) 0.0382(9) Uani d . . . 1 . .
H H51 0.5784 1.4676 0.5431 0.046 Uiso calc U . R 1 . .
C C52 0.5171(3) 1.3893(3) 0.6347(2) 0.0402(10) Uani d . . . 1 . .
H H52 0.4885 1.4475 0.6518 0.048 Uiso calc U . R 1 . .
C C53 0.5056(4) 1.2945(3) 0.6749(2) 0.0399(9) Uani d . . . 1 . .
H H53 0.47 1.2875 0.7195 0.048 Uiso calc U . R 1 . .
C C54 0.5462(3) 1.2090(3) 0.6503(2) 0.0360(9) Uani d . . . 1 . .
H H54 0.5388 1.1429 0.6774 0.043 Uiso calc U . R 1 . .
C C55 0.8087(3) 0.5582(3) -0.06684(16) 0.0259(7) Uani d . . . 1 . .
C C56 0.7148(3) 0.6310(3) -0.06775(19) 0.0326(8) Uani d . . . 1 . .
H H56 0.6468 0.6176 -0.0769 0.039 Uiso calc U . R 1 . .
C C57 0.7216(3) 0.7232(3) -0.0552(2) 0.0376(9) Uani d . . . 1 . .
H H57 0.6577 0.7732 -0.0558 0.045 Uiso calc U . R 1 . .
C C58 0.8203(4) 0.7437(3) -0.0416(2) 0.0400(9) Uani d . . . 1 . .
C C59 0.9136(4) 0.6701(3) -0.0410(2) 0.0396(9) Uani d . . . 1 . .
H H59 0.9817 0.6836 -0.032 0.047 Uiso calc U . R 1 . .
C C60 0.9082(3) 0.5770(3) -0.05350(18) 0.0324(8) Uani d . . . 1 . .
H H60 0.9721 0.5269 -0.0529 0.039 Uiso calc U . R 1 . .
C C61 0.8264(5) 0.8431(4) -0.0263(3) 0.0698(16) Uani d . . . 1 . .
H H61A 0.8277 0.8971 -0.0667 0.105 Uiso calc U . R 1 . .
H H61B 0.895 0.8385 -0.0081 0.105 Uiso calc U . R 1 . .
H H61C 0.7605 0.8585 0.0059 0.105 Uiso calc U . R 1 . .
C C62 0.7460(3) 0.2447(3) 0.04453(18) 0.0296(8) Uani d . . . 1 . .
C C63 0.8098(4) 0.2265(3) 0.0934(2) 0.0406(9) Uani d . . . 1 . .
H H63 0.8105 0.2776 0.1157 0.049 Uiso calc U . R 1 . .
C C64 0.8733(4) 0.1325(4) 0.1098(2) 0.0523(12) Uani d . . . 1 . .
H H64 0.9176 0.1198 0.1435 0.063 Uiso calc U . R 1 . .
C C65 0.8732(4) 0.0581(3) 0.0784(3) 0.0520(12) Uani d . . . 1 . .
C C66 0.9415(6) -0.0450(4) 0.0976(3) 0.082(2) Uani d . . . 1 . .
H H66A 0.9938 -0.0411 0.1258 0.123 Uiso calc U . R 1 . .
H H66B 0.984 -0.0651 0.0579 0.123 Uiso calc U . R 1 . .
H H66C 0.8906 -0.0953 0.1216 0.123 Uiso calc U . R 1 . .
C C67 0.8088(5) 0.0775(4) 0.0291(3) 0.0608(14) Uani d . . . 1 . .
H H67 0.8084 0.0263 0.0069 0.073 Uiso calc U . R 1 . .
C C68 0.7455(4) 0.1701(3) 0.0120(2) 0.0485(11) Uani d . . . 1 . .
H H68 0.7018 0.1827 -0.022 0.058 Uiso calc U . R 1 . .
I I1 0.51303(2) 0.55763(2) 0.11985(2) 0.02606(7) Uani d . . . 1 . .
I I2 0.65490(2) 1.09342(2) 0.54614(2) 0.04018(9) Uani d . . . 1 . .
N N1 0.2791(3) 0.7174(2) 0.24316(14) 0.0298(7) Uani d . . . 1 . .
N N2 0.5172(2) 0.2121(2) 0.44974(14) 0.0277(6) Uani d . . . 1 . .
N N3 0.8871(2) 0.9263(2) 0.66802(14) 0.0269(6) Uani d . . . 1 . .
N N4 0.6839(2) 0.4050(2) -0.05253(14) 0.0266(6) Uani d . . . 1 . .
O O1 0.2007(3) 0.7014(3) 0.35195(15) 0.0635(10) Uani d . . . 1 . .
O O2 0.4901(3) 0.3583(2) 0.35065(15) 0.0467(8) Uani d . . . 1 . .
O O3 0.6766(2) 0.2913(2) 0.38035(15) 0.0449(7) Uani d . . . 1 . .
O O4 0.3415(2) 0.1656(2) 0.42363(15) 0.0390(6) Uani d . . . 1 . .
O O5 0.3880(2) 0.1194(2) 0.53532(14) 0.0410(7) Uani d . . . 1 . .
O O6 0.8829(3) 0.8882(2) 0.77847(15) 0.0589(10) Uani d . . . 1 . .
O O7 0.8007(3) 0.4685(2) -0.15699(13) 0.0429(7) Uani d . . . 1 . .
O O8 0.8971(2) 0.3727(2) -0.06561(14) 0.0366(6) Uani d . . . 1 . .
O O9 0.5446(2) 0.3371(2) 0.03964(15) 0.0462(8) Uani d . . . 1 . .
O O10 0.6840(2) 0.4257(2) 0.06229(13) 0.0383(6) Uani d . . . 1 . .
S S1 0.56575(8) 0.27199(7) 0.37699(5) 0.0308(2) Uani d . . . 1 . .
S S2 0.38911(7) 0.19187(7) 0.47250(4) 0.02760(19) Uani d . . . 1 . .
S S3 0.80347(7) 0.44283(7) -0.08763(4) 0.02728(18) Uani d . . . 1 . .
S S4 0.65839(7) 0.36098(7) 0.02499(4) 0.02771(19) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C3 . 1.377(5) ?
C1 N1 . 1.381(5) ?
C1 C2 . 1.488(5) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C4 . 1.430(5) ?
C3 I1 . 2.058(3) ?
C4 C9 . 1.407(5) ?
C4 C5 . 1.408(6) ?
C5 C6 . 1.370(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.404(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.366(7) ?
C7 H7 . 0.95 ?
C8 C9 . 1.407(6) ?
C8 H8 . 0.95 ?
C9 N1 . 1.372(5) ?
C10 O1 . 1.194(5) ?
C10 N1 . 1.464(5) ?
C10 C11 . 1.530(5) ?
C11 C12 . 1.514(6) ?
C11 C13 . 1.521(6) ?
C11 C14 . 1.532(8) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.377(5) ?
C15 C20 . 1.381(5) ?
C15 I1 . 2.122(3) ?
C16 C17 . 1.388(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.377(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.377(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.385(5) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C27 . 1.383(6) ?
C21 C22 . 1.393(6) ?
C21 S1 . 1.775(4) ?
C22 C23 . 1.394(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.366(7) ?
C23 H23 . 0.95 ?
C24 C26 . 1.386(8) ?
C24 C25 . 1.521(7) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.387(7) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 C29 . 1.384(5) ?
C28 C33 . 1.391(5) ?
C28 S2 . 1.767(4) ?
C29 C30 . 1.393(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.388(7) ?
C30 H30 . 0.95 ?
C31 C32 . 1.384(7) ?
C31 C34 . 1.513(6) ?
C32 C33 . 1.384(6) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C37 . 1.369(5) ?
C35 N3 . 1.388(4) ?
C35 C36 . 1.489(5) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.432(5) ?
C37 I2 . 2.061(3) ?
C38 C43 . 1.398(5) ?
C38 C39 . 1.401(5) ?
C39 N3 . 1.398(4) ?
C39 C40 . 1.398(5) ?
C40 C41 . 1.385(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.395(6) ?
C41 H41 . 0.95 ?
C42 C43 . 1.383(6) ?
C42 H42 . 0.95 ?
C43 H43 . 0.95 ?
C44 O6 . 1.191(5) ?
C44 N3 . 1.453(5) ?
C44 C45 . 1.514(5) ?
C45 C46 . 1.513(7) ?
C45 C48 . 1.515(6) ?
C45 C47 . 1.538(7) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 C50 . 1.377(6) ?
C49 C54 . 1.394(6) ?
C49 I2 . 2.110(4) ?
C50 C51 . 1.385(6) ?
C50 H50 . 0.95 ?
C51 C52 . 1.383(6) ?
C51 H51 . 0.95 ?
C52 C53 . 1.374(6) ?
C52 H52 . 0.95 ?
C53 C54 . 1.389(6) ?
C53 H53 . 0.95 ?
C54 H54 . 0.95 ?
C55 C60 . 1.386(5) ?
C55 C56 . 1.389(5) ?
C55 S3 . 1.772(4) ?
C56 C57 . 1.384(6) ?
C56 H56 . 0.95 ?
C57 C58 . 1.387(6) ?
C57 H57 . 0.95 ?
C58 C59 . 1.391(6) ?
C58 C61 . 1.507(6) ?
C59 C60 . 1.390(6) ?
C59 H59 . 0.95 ?
C60 H60 . 0.95 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 C63 . 1.376(5) ?
C62 C68 . 1.385(6) ?
C62 S4 . 1.771(4) ?
C63 C64 . 1.391(6) ?
C63 H63 . 0.95 ?
C64 C65 . 1.364(7) ?
C64 H64 . 0.95 ?
C65 C67 . 1.385(7) ?
C65 C66 . 1.522(6) ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C68 . 1.376(6) ?
C67 H67 . 0.95 ?
C68 H68 . 0.95 ?
N2 S2 . 1.593(3) ?
N2 S1 . 1.602(3) ?
N4 S4 . 1.592(3) ?
N4 S3 . 1.606(3) ?
O2 S1 . 1.440(3) ?
O3 S1 . 1.445(3) ?
O4 S2 . 1.441(3) ?
O5 S2 . 1.447(3) ?
O7 S3 . 1.436(3) ?
O8 S3 . 1.439(3) ?
O9 S4 . 1.438(3) ?
O10 S4 . 1.448(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C1 N1 . . 106.9(3) ?
C3 C1 C2 . . 131.5(3) ?
N1 C1 C2 . . 121.7(3) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 C4 . . 109.6(3) ?
C1 C3 I1 . . 125.1(3) ?
C4 C3 I1 . . 125.2(3) ?
C9 C4 C5 . . 120.1(4) ?
C9 C4 C3 . . 105.0(3) ?
C5 C4 C3 . . 134.9(4) ?
C6 C5 C4 . . 118.1(4) ?
C6 C5 H5 . . 120.9 ?
C4 C5 H5 . . 120.9 ?
C5 C6 C7 . . 121.2(5) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 122.1(4) ?
C8 C7 H7 . . 119.0 ?
C6 C7 H7 . . 119.0 ?
C7 C8 C9 . . 117.4(4) ?
C7 C8 H8 . . 121.3 ?
C9 C8 H8 . . 121.3 ?
N1 C9 C8 . . 130.4(4) ?
N1 C9 C4 . . 108.5(3) ?
C8 C9 C4 . . 121.1(4) ?
O1 C10 N1 . . 119.0(4) ?
O1 C10 C11 . . 122.9(4) ?
N1 C10 C11 . . 118.0(3) ?
C12 C11 C13 . . 110.6(4) ?
C12 C11 C10 . . 113.3(3) ?
C13 C11 C10 . . 108.5(4) ?
C12 C11 C14 . . 108.2(4) ?
C13 C11 C14 . . 109.2(5) ?
C10 C11 C14 . . 106.9(4) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C20 . . 122.5(3) ?
C16 C15 I1 . . 118.3(3) ?
C20 C15 I1 . . 119.2(3) ?
C15 C16 C17 . . 118.8(4) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C18 C17 C16 . . 119.4(4) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C19 C18 C17 . . 121.0(4) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C18 C19 C20 . . 120.5(4) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 117.8(4) ?
C15 C20 H20 . . 121.1 ?
C19 C20 H20 . . 121.1 ?
C27 C21 C22 . . 119.5(4) ?
C27 C21 S1 . . 120.7(3) ?
C22 C21 S1 . . 119.8(3) ?
C21 C22 C23 . . 119.8(4) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 121.0(5) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C26 . . 118.9(5) ?
C23 C24 C25 . . 121.2(6) ?
C26 C24 C25 . . 119.9(6) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 C27 . . 121.2(4) ?
C24 C26 H26 . . 119.4 ?
C27 C26 H26 . . 119.4 ?
C21 C27 C26 . . 119.6(5) ?
C21 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C29 C28 C33 . . 119.8(4) ?
C29 C28 S2 . . 119.6(3) ?
C33 C28 S2 . . 120.6(3) ?
C28 C29 C30 . . 119.7(4) ?
C28 C29 H29 . . 120.2 ?
C30 C29 H29 . . 120.2 ?
C31 C30 C29 . . 121.2(4) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C32 C31 C30 . . 118.1(4) ?
C32 C31 C34 . . 121.1(5) ?
C30 C31 C34 . . 120.8(5) ?
C31 C32 C33 . . 121.6(4) ?
C31 C32 H32 . . 119.2 ?
C33 C32 H32 . . 119.2 ?
C32 C33 C28 . . 119.6(4) ?
C32 C33 H33 . . 120.2 ?
C28 C33 H33 . . 120.2 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C37 C35 N3 . . 107.2(3) ?
C37 C35 C36 . . 131.0(3) ?
N3 C35 C36 . . 121.8(3) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 C38 . . 109.8(3) ?
C35 C37 I2 . . 125.5(3) ?
C38 C37 I2 . . 124.0(3) ?
C43 C38 C39 . . 119.7(3) ?
C43 C38 C37 . . 134.8(3) ?
C39 C38 C37 . . 105.5(3) ?
N3 C39 C40 . . 129.7(3) ?
N3 C39 C38 . . 108.1(3) ?
C40 C39 C38 . . 122.1(3) ?
C41 C40 C39 . . 116.9(3) ?
C41 C40 H40 . . 121.6 ?
C39 C40 H40 . . 121.6 ?
C40 C41 C42 . . 121.8(4) ?
C40 C41 H41 . . 119.1 ?
C42 C41 H41 . . 119.1 ?
C43 C42 C41 . . 121.1(4) ?
C43 C42 H42 . . 119.5 ?
C41 C42 H42 . . 119.5 ?
C42 C43 C38 . . 118.5(3) ?
C42 C43 H43 . . 120.8 ?
C38 C43 H43 . . 120.8 ?
O6 C44 N3 . . 118.0(3) ?
O6 C44 C45 . . 123.0(4) ?
N3 C44 C45 . . 118.9(3) ?
C46 C45 C44 . . 105.6(4) ?
C46 C45 C48 . . 109.3(4) ?
C44 C45 C48 . . 115.4(3) ?
C46 C45 C47 . . 109.0(5) ?
C44 C45 C47 . . 107.7(4) ?
C48 C45 C47 . . 109.6(4) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C50 C49 C54 . . 122.5(4) ?
C50 C49 I2 . . 119.2(3) ?
C54 C49 I2 . . 118.2(3) ?
C49 C50 C51 . . 118.1(4) ?
C49 C50 H50 . . 120.9 ?
C51 C50 H50 . . 120.9 ?
C52 C51 C50 . . 120.2(4) ?
C52 C51 H51 . . 119.9 ?
C50 C51 H51 . . 119.9 ?
C53 C52 C51 . . 121.2(4) ?
C53 C52 H52 . . 119.4 ?
C51 C52 H52 . . 119.4 ?
C52 C53 C54 . . 119.9(4) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
C53 C54 C49 . . 118.1(4) ?
C53 C54 H54 . . 120.9 ?
C49 C54 H54 . . 120.9 ?
C60 C55 C56 . . 120.8(3) ?
C60 C55 S3 . . 119.6(3) ?
C56 C55 S3 . . 119.5(3) ?
C57 C56 C55 . . 119.2(4) ?
C57 C56 H56 . . 120.4 ?
C55 C56 H56 . . 120.4 ?
C56 C57 C58 . . 121.0(4) ?
C56 C57 H57 . . 119.5 ?
C58 C57 H57 . . 119.5 ?
C57 C58 C59 . . 119.1(4) ?
C57 C58 C61 . . 120.8(4) ?
C59 C58 C61 . . 120.1(4) ?
C60 C59 C58 . . 120.6(4) ?
C60 C59 H59 . . 119.7 ?
C58 C59 H59 . . 119.7 ?
C55 C60 C59 . . 119.3(4) ?
C55 C60 H60 . . 120.4 ?
C59 C60 H60 . . 120.4 ?
C58 C61 H61A . . 109.5 ?
C58 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C58 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C63 C62 C68 . . 120.2(4) ?
C63 C62 S4 . . 120.7(3) ?
C68 C62 S4 . . 119.0(3) ?
C62 C63 C64 . . 119.3(4) ?
C62 C63 H63 . . 120.3 ?
C64 C63 H63 . . 120.3 ?
C65 C64 C63 . . 121.1(4) ?
C65 C64 H64 . . 119.4 ?
C63 C64 H64 . . 119.4 ?
C64 C65 C67 . . 119.0(4) ?
C64 C65 C66 . . 120.6(5) ?
C67 C65 C66 . . 120.4(5) ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C68 C67 C65 . . 120.9(5) ?
C68 C67 H67 . . 119.5 ?
C65 C67 H67 . . 119.5 ?
C67 C68 C62 . . 119.5(4) ?
C67 C68 H68 . . 120.2 ?
C62 C68 H68 . . 120.2 ?
C3 I1 C15 . . 94.75(13) ?
C37 I2 C49 . . 98.39(14) ?
C9 N1 C1 . . 110.1(3) ?
C9 N1 C10 . . 126.6(3) ?
C1 N1 C10 . . 123.1(3) ?
S2 N2 S1 . . 123.00(19) ?
C35 N3 C39 . . 109.3(3) ?
C35 N3 C44 . . 124.6(3) ?
C39 N3 C44 . . 124.7(3) ?
S4 N4 S3 . . 120.70(18) ?
O2 S1 O3 . . 116.64(19) ?
O2 S1 N2 . . 113.37(17) ?
O3 S1 N2 . . 105.44(17) ?
O2 S1 C21 . . 107.23(19) ?
O3 S1 C21 . . 106.87(18) ?
N2 S1 C21 . . 106.73(17) ?
O4 S2 O5 . . 116.89(18) ?
O4 S2 N2 . . 114.08(17) ?
O5 S2 N2 . . 104.12(16) ?
O4 S2 C28 . . 107.09(17) ?
O5 S2 C28 . . 106.45(17) ?
N2 S2 C28 . . 107.67(16) ?
O7 S3 O8 . . 116.86(18) ?
O7 S3 N4 . . 105.65(17) ?
O8 S3 N4 . . 112.92(16) ?
O7 S3 C55 . . 105.98(17) ?
O8 S3 C55 . . 107.29(17) ?
N4 S3 C55 . . 107.62(16) ?
O9 S4 O10 . . 115.96(18) ?
O9 S4 N4 . . 105.98(17) ?
O10 S4 N4 . . 113.42(17) ?
O9 S4 C62 . . 106.72(18) ?
O10 S4 C62 . . 106.24(17) ?
N4 S4 C62 . . 108.11(17) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1532904'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 I N2 O5 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         664.55

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.244(3)
_cell_length_b                   10.311(3)
_cell_length_c                   24.381(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.978(4)
_cell_angle_gamma                90
_cell_volume                     2774.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8160
_cell_measurement_theta_min      2.6074
_cell_measurement_theta_max      27.5441
_cell_measurement_temperature    173

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344

_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15287
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             6332
_reflns_number_gt                5299
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1102
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+2.0898P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.22371(2) 0.80960(2) 0.25144(2) 0.03644(10) Uani d . . . 1 . .
S S1 0.51126(8) 0.94857(7) 0.16202(3) 0.02648(18) Uani d . . . 1 . .
S S2 0.69944(8) 0.74746(7) 0.16426(3) 0.02734(18) Uani d . . . 1 . .
N N1 0.3383(2) 0.6366(2) 0.11120(10) 0.0237(5) Uani d . . . 1 . .
N N2 0.5596(3) 0.7937(2) 0.17174(11) 0.0257(6) Uani d . . . 1 . .
O O4 0.6962(2) 0.6085(2) 0.16516(10) 0.0343(5) Uani d . . . 1 . .
O O5 0.7276(2) 0.8137(2) 0.11694(10) 0.0344(6) Uani d . . . 1 . .
O O1 0.4803(2) 0.6063(2) 0.05587(10) 0.0372(6) Uani d . . . 1 . .
O O2 0.4497(2) 0.9788(2) 0.20679(9) 0.0341(5) Uani d . . . 1 . .
O O3 0.6126(2) 1.0249(2) 0.15433(10) 0.0360(6) Uani d . . . 1 . .
C C9 0.4846(3) 0.7014(3) 0.19925(13) 0.0260(7) Uani d . . . 1 . .
H H9A 0.5251 0.6158 0.204 0.031 Uiso calc U . R 1 . .
H H9B 0.4792 0.7346 0.2368 0.031 Uiso calc U . R 1 . .
C C1 0.3601(3) 0.6855(3) 0.16567(12) 0.0234(6) Uani d . . . 1 . .
C C10 0.4222(3) 0.5562(3) 0.08587(12) 0.0235(6) Uani d . . . 1 . .
C C16 0.2860(3) 0.9857(3) 0.09823(14) 0.0300(7) Uani d . . . 1 . .
H H16 0.2613 1.0115 0.1317 0.036 Uiso calc U . R 1 . .
C C22 0.7995(3) 0.7985(3) 0.22524(14) 0.0263(7) Uani d . . . 1 . .
C C2 0.2513(3) 0.7266(3) 0.17755(13) 0.0259(7) Uani d . . . 1 . .
C C15 0.4043(3) 0.9454(3) 0.09895(13) 0.0249(6) Uani d . . . 1 . .
C C8 0.2158(3) 0.6524(3) 0.08806(13) 0.0257(6) Uani d . . . 1 . .
C C6 0.0317(3) 0.6622(3) 0.02212(15) 0.0336(8) Uani d . . . 1 . .
H H6 -0.0133 0.6471 -0.0144 0.04 Uiso calc U . R 1 . .
C C3 0.1591(3) 0.7088(3) 0.12971(14) 0.0276(7) Uani d . . . 1 . .
C C4 0.0359(3) 0.7408(3) 0.11625(15) 0.0315(7) Uani d . . . 1 . .
H H4 -0.004 0.7777 0.1436 0.038 Uiso calc U . R 1 . .
C C23 0.8315(3) 0.7104(3) 0.26907(15) 0.0310(7) Uani d . . . 1 . .
H H23 0.7971 0.6259 0.2666 0.037 Uiso calc U . R 1 . .
C C27 0.8497(3) 0.9225(3) 0.22877(14) 0.0297(7) Uani d . . . 1 . .
H H27 0.8276 0.9826 0.199 0.036 Uiso calc U . R 1 . .
C C11 0.4230(3) 0.4099(3) 0.09749(13) 0.0288(7) Uani d . . . 1 . .
C C17 0.2044(3) 0.9874(3) 0.04756(15) 0.0340(8) Uani d . . . 1 . .
H H17 0.1238 1.0165 0.0465 0.041 Uiso calc U . R 1 . .
C C20 0.4409(3) 0.9064(3) 0.05036(14) 0.0298(7) Uani d . . . 1 . .
H H20 0.5219 0.879 0.0512 0.036 Uiso calc U . R 1 . .
C C24 0.9136(3) 0.7471(3) 0.31612(15) 0.0344(8) Uani d . . . 1 . .
H H24 0.9347 0.6876 0.3461 0.041 Uiso calc U . R 1 . .
C C7 0.1535(3) 0.6285(3) 0.03405(14) 0.0299(7) Uani d . . . 1 . .
H H7 0.1925 0.5908 0.0066 0.036 Uiso calc U . R 1 . .
C C25 0.9659(3) 0.8702(3) 0.32026(13) 0.0294(7) Uani d . . . 1 . .
C C19 0.3579(3) 0.9078(3) 0.00063(14) 0.0324(7) Uani d . . . 1 . .
H H19 0.3829 0.8811 -0.0327 0.039 Uiso calc U . R 1 . .
C C26 0.9319(3) 0.9569(3) 0.27600(14) 0.0316(7) Uani d . . . 1 . .
H H26 0.9662 1.0414 0.2785 0.038 Uiso calc U . R 1 . .
C C12 0.5480(4) 0.3580(3) 0.09332(16) 0.0402(9) Uani d . . . 1 . .
H H12A 0.5634 0.3738 0.0557 0.06 Uiso calc U . R 1 . .
H H12B 0.5512 0.2646 0.1009 0.06 Uiso calc U . R 1 . .
H H12C 0.6097 0.4023 0.1207 0.06 Uiso calc U . R 1 . .
C C18 0.2389(3) 0.9472(3) -0.00176(14) 0.0312(7) Uani d . . . 1 . .
C C21 0.1499(4) 0.9429(4) -0.05607(16) 0.0419(9) Uani d . . . 1 . .
H H21A 0.1934 0.9288 -0.0868 0.063 Uiso calc U . R 1 . .
H H21B 0.1058 1.0252 -0.0617 0.063 Uiso calc U . R 1 . .
H H21C 0.0925 0.8718 -0.0551 0.063 Uiso calc U . R 1 . .
C C5 -0.0272(3) 0.7178(3) 0.06226(16) 0.0353(8) Uani d . . . 1 . .
H H5 -0.1106 0.7399 0.0525 0.042 Uiso calc U . R 1 . .
C C13 0.3936(5) 0.3788(3) 0.15497(16) 0.0487(11) Uani d . . . 1 . .
H H13A 0.3916 0.2846 0.1599 0.073 Uiso calc U . R 1 . .
H H13B 0.3144 0.4155 0.1575 0.073 Uiso calc U . R 1 . .
H H13C 0.4559 0.4165 0.1842 0.073 Uiso calc U . R 1 . .
C C28 1.0592(4) 0.9089(4) 0.37060(15) 0.0394(8) Uani d . . . 1 . .
H H28A 1.1182 0.9678 0.359 0.059 Uiso calc U . R 1 . .
H H28B 1.1009 0.8314 0.3877 0.059 Uiso calc U . R 1 . .
H H28C 1.019 0.9528 0.3977 0.059 Uiso calc U . R 1 . .
C C14 0.3283(4) 0.3494(3) 0.05024(19) 0.0493(11) Uani d . . . 1 . .
H H14A 0.3426 0.3801 0.014 0.074 Uiso calc U . R 1 . .
H H14B 0.2468 0.375 0.0548 0.074 Uiso calc U . R 1 . .
H H14C 0.3353 0.2547 0.0519 0.074 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C2 . 2.071(3) ?
S1 O3 . 1.426(2) ?
S1 O2 . 1.433(2) ?
S1 N2 . 1.689(3) ?
S1 C15 . 1.763(3) ?
S2 O5 . 1.427(2) ?
S2 O4 . 1.434(2) ?
S2 N2 . 1.686(3) ?
S2 C22 . 1.765(3) ?
N1 C8 . 1.395(4) ?
N1 C1 . 1.398(4) ?
N1 C10 . 1.477(4) ?
N2 C9 . 1.512(4) ?
O1 C10 . 1.188(4) ?
C9 C1 . 1.489(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C1 C2 . 1.377(5) ?
C10 C11 . 1.535(4) ?
C16 C15 . 1.391(5) ?
C16 C17 . 1.392(5) ?
C16 H16 . 0.95 ?
C22 C27 . 1.394(4) ?
C22 C23 . 1.397(4) ?
C2 C3 . 1.417(5) ?
C15 C20 . 1.385(4) ?
C8 C7 . 1.391(5) ?
C8 C3 . 1.422(4) ?
C6 C7 . 1.389(5) ?
C6 C5 . 1.404(5) ?
C6 H6 . 0.95 ?
C3 C4 . 1.402(5) ?
C4 C5 . 1.392(5) ?
C4 H4 . 0.95 ?
C23 C24 . 1.381(5) ?
C23 H23 . 0.95 ?
C27 C26 . 1.379(5) ?
C27 H27 . 0.95 ?
C11 C12 . 1.525(5) ?
C11 C13 . 1.534(4) ?
C11 C14 . 1.544(5) ?
C17 C18 . 1.395(5) ?
C17 H17 . 0.95 ?
C20 C19 . 1.382(5) ?
C20 H20 . 0.95 ?
C24 C25 . 1.394(5) ?
C24 H24 . 0.95 ?
C7 H7 . 0.95 ?
C25 C26 . 1.397(5) ?
C25 C28 . 1.508(5) ?
C19 C18 . 1.389(5) ?
C19 H19 . 0.95 ?
C26 H26 . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C18 C21 . 1.501(5) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C5 H5 . 0.95 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 S1 O2 . . 119.56(15) ?
O3 S1 N2 . . 107.23(14) ?
O2 S1 N2 . . 106.75(13) ?
O3 S1 C15 . . 108.95(15) ?
O2 S1 C15 . . 108.70(16) ?
N2 S1 C15 . . 104.63(14) ?
O5 S2 O4 . . 120.04(14) ?
O5 S2 N2 . . 107.90(14) ?
O4 S2 N2 . . 104.71(14) ?
O5 S2 C22 . . 109.53(16) ?
O4 S2 C22 . . 107.42(15) ?
N2 S2 C22 . . 106.40(14) ?
C8 N1 C1 . . 108.9(3) ?
C8 N1 C10 . . 123.8(2) ?
C1 N1 C10 . . 126.1(3) ?
C9 N2 S2 . . 118.7(2) ?
C9 N2 S1 . . 117.8(2) ?
S2 N2 S1 . . 122.31(16) ?
C1 C9 N2 . . 111.8(3) ?
C1 C9 H9A . . 109.3 ?
N2 C9 H9A . . 109.3 ?
C1 C9 H9B . . 109.3 ?
N2 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
C2 C1 N1 . . 108.0(3) ?
C2 C1 C9 . . 129.1(3) ?
N1 C1 C9 . . 122.6(3) ?
O1 C10 N1 . . 118.9(3) ?
O1 C10 C11 . . 123.8(3) ?
N1 C10 C11 . . 117.2(3) ?
C15 C16 C17 . . 118.9(3) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C27 C22 C23 . . 120.5(3) ?
C27 C22 S2 . . 120.7(3) ?
C23 C22 S2 . . 118.7(2) ?
C1 C2 C3 . . 109.1(3) ?
C1 C2 I1 . . 126.6(3) ?
C3 C2 I1 . . 124.2(2) ?
C20 C15 C16 . . 121.0(3) ?
C20 C15 S1 . . 119.2(3) ?
C16 C15 S1 . . 119.8(2) ?
C7 C8 N1 . . 130.0(3) ?
C7 C8 C3 . . 122.4(3) ?
N1 C8 C3 . . 107.5(3) ?
C7 C6 C5 . . 122.2(3) ?
C7 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
C4 C3 C2 . . 134.2(3) ?
C4 C3 C8 . . 119.1(3) ?
C2 C3 C8 . . 106.5(3) ?
C5 C4 C3 . . 119.0(3) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C24 C23 C22 . . 119.4(3) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C26 C27 C22 . . 119.1(3) ?
C26 C27 H27 . . 120.4 ?
C22 C27 H27 . . 120.4 ?
C12 C11 C13 . . 110.5(3) ?
C12 C11 C10 . . 107.8(3) ?
C13 C11 C10 . . 112.3(3) ?
C12 C11 C14 . . 108.8(3) ?
C13 C11 C14 . . 111.0(3) ?
C10 C11 C14 . . 106.3(3) ?
C16 C17 C18 . . 121.1(3) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C19 C20 C15 . . 119.1(3) ?
C19 C20 H20 . . 120.4 ?
C15 C20 H20 . . 120.4 ?
C23 C24 C25 . . 121.1(3) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C6 C7 C8 . . 116.9(3) ?
C6 C7 H7 . . 121.5 ?
C8 C7 H7 . . 121.5 ?
C24 C25 C26 . . 118.5(3) ?
C24 C25 C28 . . 121.2(3) ?
C26 C25 C28 . . 120.3(3) ?
C20 C19 C18 . . 121.6(3) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C27 C26 C25 . . 121.4(3) ?
C27 C26 H26 . . 119.3 ?
C25 C26 H26 . . 119.3 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C19 C18 C17 . . 118.4(3) ?
C19 C18 C21 . . 120.2(3) ?
C17 C18 C21 . . 121.4(3) ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1589706'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 N5 O8 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         625.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0230(15)
_cell_length_b                   12.3995(12)
_cell_length_c                   17.7457(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.6609(12)
_cell_angle_gamma                90
_cell_volume                     3050.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      2.2349
_cell_measurement_theta_max      24.0363
_cell_measurement_temperature    173

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320

_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            17156
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             6907
_reflns_number_gt                4581
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1286
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.60162(14) -0.03403(14) 0.15168(11) 0.0213(4) Uani d . . . 1 . .
C C2 0.66505(14) -0.10230(15) 0.22285(11) 0.0224(4) Uani d . . . 1 . .
C C3 0.66850(14) -0.04987(15) 0.29744(11) 0.0228(4) Uani d . . . 1 . .
C C4 0.70871(15) -0.08362(16) 0.37816(12) 0.0286(5) Uani d . . . 1 . .
H H4 0.7413 -0.1509 0.3922 0.034 Uiso calc U . R 1 . .
C C5 0.70039(16) -0.01739(17) 0.43772(12) 0.0327(5) Uani d . . . 1 . .
H H5 0.7281 -0.0388 0.4934 0.039 Uiso calc U . R 1 . .
C C6 0.65199(15) 0.08010(17) 0.41685(12) 0.0306(5) Uani d . . . 1 . .
H H6 0.6463 0.124 0.4587 0.037 Uiso calc U . R 1 . .
C C7 0.61137(14) 0.11544(16) 0.33614(11) 0.0253(4) Uani d . . . 1 . .
H H7 0.5782 0.1823 0.3224 0.03 Uiso calc U . R 1 . .
C C8 0.62105(13) 0.04978(15) 0.27669(11) 0.0206(4) Uani d . . . 1 . .
C C9 0.70887(14) -0.18881(16) 0.20815(12) 0.0262(4) Uani d . . . 1 . .
H H9 0.7479 -0.2341 0.2515 0.031 Uiso calc U . R 1 . .
C C10 0.69488(15) -0.21261(16) 0.12149(12) 0.0271(5) Uani d . . . 1 . .
H H10A 0.748 -0.2593 0.1208 0.032 Uiso calc U . R 1 . .
H H10B 0.6335 -0.252 0.0943 0.032 Uiso calc U . R 1 . .
C C11 0.53881(14) 0.15166(15) 0.14272(12) 0.0223(4) Uani d . . . 1 . .
C C12 0.48821(16) 0.33712(16) 0.15143(12) 0.0323(5) Uani d . . . 1 . .
C C13 0.38201(17) 0.3147(2) 0.10437(15) 0.0463(6) Uani d . . . 1 . .
H H13A 0.3743 0.2655 0.059 0.069 Uiso calc U . R 1 . .
H H13B 0.3483 0.3825 0.0828 0.069 Uiso calc U . R 1 . .
H H13C 0.3547 0.2815 0.1408 0.069 Uiso calc U . R 1 . .
C C14 0.5036(2) 0.4055(2) 0.22628(15) 0.0567(8) Uani d . . . 1 . .
H H14A 0.4754 0.3689 0.2608 0.085 Uiso calc U . R 1 . .
H H14B 0.4724 0.4757 0.2093 0.085 Uiso calc U . R 1 . .
H H14C 0.5729 0.4159 0.2571 0.085 Uiso calc U . R 1 . .
C C15 0.53686(19) 0.38604(19) 0.09951(16) 0.0487(6) Uani d . . . 1 . .
H H15A 0.6066 0.3898 0.131 0.073 Uiso calc U . R 1 . .
H H15B 0.5116 0.4588 0.0828 0.073 Uiso calc U . R 1 . .
H H15C 0.5241 0.3413 0.0509 0.073 Uiso calc U . R 1 . .
C C16 0.50401(13) -0.08799(16) 0.09985(11) 0.0219(4) Uani d . . . 1 . .
H H16A 0.4625 -0.0357 0.0594 0.026 Uiso calc U . R 1 . .
H H16B 0.5154 -0.1502 0.0698 0.026 Uiso calc U . R 1 . .
C C17 0.39263(14) -0.05033(17) 0.16818(12) 0.0280(5) Uani d . . . 1 . .
C C18 0.31047(17) -0.0194(2) 0.26127(14) 0.0436(6) Uani d . . . 1 . .
C C19 0.3254(3) -0.0739(3) 0.34148(18) 0.0812(10) Uani d . . . 1 . .
H H19A 0.3136 -0.1515 0.3325 0.122 Uiso calc U . R 1 . .
H H19B 0.2805 -0.0436 0.3638 0.122 Uiso calc U . R 1 . .
H H19C 0.3918 -0.062 0.3801 0.122 Uiso calc U . R 1 . .
C C20 0.3344(2) 0.0988(2) 0.2741(2) 0.0730(9) Uani d . . . 1 . .
H H20A 0.402 0.1074 0.3111 0.11 Uiso calc U . R 1 . .
H H20B 0.2926 0.1332 0.2979 0.11 Uiso calc U . R 1 . .
H H20C 0.3242 0.1327 0.2215 0.11 Uiso calc U . R 1 . .
C C21 0.21189(19) -0.0419(3) 0.19815(18) 0.0784(11) Uani d . . . 1 . .
H H21A 0.2046 -0.0058 0.147 0.118 Uiso calc U . R 1 . .
H H21B 0.163 -0.0148 0.2173 0.118 Uiso calc U . R 1 . .
H H21C 0.2036 -0.1198 0.1889 0.118 Uiso calc U . R 1 . .
C C22 0.52004(18) -0.2731(2) 0.27724(13) 0.0415(6) Uani d . . . 1 . .
H H22A 0.4988 -0.2219 0.3089 0.062 Uiso calc U . R 1 . .
H H22B 0.588 -0.26 0.2874 0.062 Uiso calc U . R 1 . .
H H22C 0.5124 -0.3469 0.2936 0.062 Uiso calc U . R 1 . .
C C23 0.71582(14) 0.06868(16) 0.09966(11) 0.0225(4) Uani d . . . 1 . .
C C24 0.77163(14) -0.08450(16) 0.05933(11) 0.0257(4) Uani d . . . 1 . .
C C25 0.84456(15) 0.09203(16) 0.04457(12) 0.0258(4) Uani d . . . 1 . .
C C26 0.80998(17) 0.18563(18) 0.00131(12) 0.0331(5) Uani d . . . 1 . .
H H26 0.7448 0.2068 -0.0125 0.04 Uiso calc U . R 1 . .
C C27 0.87148(19) 0.24847(19) -0.02180(15) 0.0441(6) Uani d . . . 1 . .
H H27 0.8484 0.3134 -0.0513 0.053 Uiso calc U . R 1 . .
C C28 0.96562(19) 0.2175(2) -0.00231(15) 0.0450(6) Uani d . . . 1 . .
H H28 1.0074 0.2607 -0.0185 0.054 Uiso calc U . R 1 . .
C C29 0.99910(17) 0.1238(2) 0.04068(14) 0.0414(6) Uani d . . . 1 . .
H H29 1.0642 0.1027 0.0542 0.05 Uiso calc U . R 1 . .
C C30 0.93908(15) 0.05995(18) 0.06451(12) 0.0320(5) Uani d . . . 1 . .
H H30 0.9624 -0.0049 0.0941 0.038 Uiso calc U . R 1 . .
N N1 0.58673(11) 0.06496(12) 0.19039(9) 0.0209(4) Uani d . . . 1 . .
N N2 0.45493(12) -0.12484(13) 0.15277(9) 0.0249(4) Uani d . . . 1 . .
N N3 0.65578(11) -0.01566(12) 0.09800(9) 0.0222(4) Uani d . . . 1 . .
N N4 0.69302(12) -0.11207(12) 0.07639(9) 0.0239(4) Uani d . . . 1 . .
N N5 0.78034(11) 0.02687(13) 0.06778(9) 0.0241(4) Uani d . . . 1 . .
O O1 0.50545(10) 0.14878(11) 0.06948(8) 0.0271(3) Uani d . . . 1 . .
O O2 0.53748(10) 0.23529(10) 0.18987(8) 0.0283(3) Uani d . . . 1 . .
O O3 0.35879(11) 0.02560(13) 0.12500(9) 0.0402(4) Uani d . . . 1 . .
O O4 0.38257(11) -0.07627(12) 0.23671(8) 0.0367(4) Uani d . . . 1 . .
O O5 0.49562(12) -0.31158(12) 0.12707(9) 0.0399(4) Uani d . . . 1 . .
O O6 0.35264(11) -0.28288(13) 0.15974(9) 0.0432(4) Uani d . . . 1 . .
O O7 0.71336(10) 0.16079(11) 0.12136(8) 0.0299(3) Uani d . . . 1 . .
O O8 0.82316(11) -0.14614(11) 0.04121(9) 0.0347(4) Uani d . . . 1 . .
S S1 0.45025(4) -0.25639(4) 0.17329(3) 0.03055(15) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.465(2) ?
C1 N3 . 1.489(2) ?
C1 C2 . 1.514(3) ?
C1 C16 . 1.551(3) ?
C2 C9 . 1.336(3) ?
C2 C3 . 1.458(3) ?
C3 C4 . 1.388(3) ?
C3 C8 . 1.403(3) ?
C4 C5 . 1.382(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.386(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.394(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.384(2) ?
C7 H7 . 0.95 ?
C8 N1 . 1.428(2) ?
C9 C10 . 1.499(3) ?
C9 H9 . 0.95 ?
C10 N4 . 1.476(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 O1 . 1.200(2) ?
C11 O2 . 1.337(2) ?
C11 N1 . 1.386(2) ?
C12 O2 . 1.489(2) ?
C12 C15 . 1.507(3) ?
C12 C13 . 1.515(3) ?
C12 C14 . 1.516(3) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 N2 . 1.472(2) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 O3 . 1.197(2) ?
C17 O4 . 1.322(2) ?
C17 N2 . 1.415(3) ?
C18 O4 . 1.491(3) ?
C18 C21 . 1.499(4) ?
C18 C20 . 1.505(4) ?
C18 C19 . 1.512(4) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 S1 . 1.748(2) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 O7 . 1.210(2) ?
C23 N3 . 1.374(2) ?
C23 N5 . 1.397(2) ?
C24 O8 . 1.216(2) ?
C24 N4 . 1.371(2) ?
C24 N5 . 1.390(3) ?
C25 C26 . 1.378(3) ?
C25 C30 . 1.383(3) ?
C25 N5 . 1.435(2) ?
C26 C27 . 1.386(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.375(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.374(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.383(3) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
N2 S1 . 1.6786(17) ?
N3 N4 . 1.433(2) ?
O5 S1 . 1.4271(15) ?
O6 S1 . 1.4299(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N3 . . 113.04(14) ?
N1 C1 C2 . . 103.77(14) ?
N3 C1 C2 . . 107.20(15) ?
N1 C1 C16 . . 111.05(15) ?
N3 C1 C16 . . 108.14(14) ?
C2 C1 C16 . . 113.64(15) ?
C9 C2 C3 . . 133.45(18) ?
C9 C2 C1 . . 119.02(17) ?
C3 C2 C1 . . 107.39(15) ?
C4 C3 C8 . . 120.77(18) ?
C4 C3 C2 . . 130.69(18) ?
C8 C3 C2 . . 108.53(16) ?
C5 C4 C3 . . 118.61(19) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
C4 C5 C6 . . 120.46(19) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C7 . . 121.73(19) ?
C5 C6 H6 . . 119.1 ?
C7 C6 H6 . . 119.1 ?
C8 C7 C6 . . 117.74(18) ?
C8 C7 H7 . . 121.1 ?
C6 C7 H7 . . 121.1 ?
C7 C8 C3 . . 120.67(17) ?
C7 C8 N1 . . 129.76(17) ?
C3 C8 N1 . . 109.55(16) ?
C2 C9 C10 . . 118.27(18) ?
C2 C9 H9 . . 120.9 ?
C10 C9 H9 . . 120.9 ?
N4 C10 C9 . . 110.85(15) ?
N4 C10 H10A . . 109.5 ?
C9 C10 H10A . . 109.5 ?
N4 C10 H10B . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
O1 C11 O2 . . 126.87(18) ?
O1 C11 N1 . . 122.69(17) ?
O2 C11 N1 . . 110.43(15) ?
O2 C12 C15 . . 110.42(17) ?
O2 C12 C13 . . 109.20(18) ?
C15 C12 C13 . . 113.1(2) ?
O2 C12 C14 . . 101.04(16) ?
C15 C12 C14 . . 111.4(2) ?
C13 C12 C14 . . 111.0(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C16 C1 . . 110.31(14) ?
N2 C16 H16A . . 109.6 ?
C1 C16 H16A . . 109.6 ?
N2 C16 H16B . . 109.6 ?
C1 C16 H16B . . 109.6 ?
H16A C16 H16B . . 108.1 ?
O3 C17 O4 . . 127.57(19) ?
O3 C17 N2 . . 122.65(18) ?
O4 C17 N2 . . 109.73(17) ?
O4 C18 C21 . . 108.28(19) ?
O4 C18 C20 . . 110.26(19) ?
C21 C18 C20 . . 113.8(3) ?
O4 C18 C19 . . 101.7(2) ?
C21 C18 C19 . . 111.5(2) ?
C20 C18 C19 . . 110.7(2) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
S1 C22 H22A . . 109.5 ?
S1 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
S1 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O7 C23 N3 . . 128.66(18) ?
O7 C23 N5 . . 126.17(18) ?
N3 C23 N5 . . 105.14(16) ?
O8 C24 N4 . . 126.31(19) ?
O8 C24 N5 . . 127.59(18) ?
N4 C24 N5 . . 106.10(16) ?
C26 C25 C30 . . 120.95(19) ?
C26 C25 N5 . . 118.89(18) ?
C30 C25 N5 . . 120.15(18) ?
C25 C26 C27 . . 119.2(2) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
C28 C27 C26 . . 120.5(2) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C29 C28 C27 . . 119.8(2) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C28 C29 C30 . . 120.8(2) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C25 . . 118.9(2) ?
C29 C30 H30 . . 120.5 ?
C25 C30 H30 . . 120.5 ?
C11 N1 C8 . . 130.17(15) ?
C11 N1 C1 . . 120.06(14) ?
C8 N1 C1 . . 109.58(14) ?
C17 N2 C16 . . 116.86(15) ?
C17 N2 S1 . . 120.43(13) ?
C16 N2 S1 . . 120.87(13) ?
C23 N3 N4 . . 108.66(14) ?
C23 N3 C1 . . 128.21(15) ?
N4 N3 C1 . . 114.16(14) ?
C24 N4 N3 . . 108.02(15) ?
C24 N4 C10 . . 119.51(16) ?
N3 N4 C10 . . 119.16(14) ?
C24 N5 C23 . . 111.18(16) ?
C24 N5 C25 . . 125.05(16) ?
C23 N5 C25 . . 123.75(16) ?
C11 O2 C12 . . 119.70(15) ?
C17 O4 C18 . . 120.49(17) ?
O5 S1 O6 . . 118.63(10) ?
O5 S1 N2 . . 105.79(8) ?
O6 S1 N2 . . 108.22(9) ?
O5 S1 C22 . . 108.93(11) ?
O6 S1 C22 . . 108.03(11) ?
N2 S1 C22 . . 106.64(10) ?



