# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1562686'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H68 N10 O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         861.15
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.8373(6)
_cell_length_b                   35.4652(15)
_cell_length_c                   9.5082(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4666.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.4285
_cell_measurement_theta_max      59.1147
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856

_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            24071
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         59.11
_diffrn_reflns_theta_full        59.11
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             6515
_reflns_number_gt                6253
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1756
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.248
_refine_ls_number_reflns         6515
_refine_ls_number_parameters     618
_refine_ls_number_restraints     25
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+18.3839P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.351
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00063(8)
_refine_ls_abs_structure_details 
;
Flack x determined using 2526 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.088(14)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_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, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

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
S S1 0.72474(16) 0.79474(6) 0.4813(2) 0.0230(5) Uani d . . . 1 . .
O O1 0.9991(5) 0.95253(16) -0.3537(6) 0.0300(15) Uani d . . . 1 . .
O O2 0.6695(4) 0.91336(18) -0.1628(6) 0.0309(15) Uani d . . . 1 . .
O O3 0.9612(4) 0.85968(18) 0.0073(6) 0.0340(16) Uani d . . . 1 . .
O O4 0.8597(4) 0.95022(16) 0.2031(6) 0.0254(14) Uani d . . . 1 . .
O O5 0.8015(4) 0.87792(17) 0.4070(6) 0.0258(14) Uani d . . . 1 . .
N N1 1.0378(6) 0.9024(2) -0.2154(8) 0.0320(19) Uani d . . D 1 . .
H H1N 0.997(6) 0.885(2) -0.163(9) 0.048 Uiso d U . D 1 . .
N N2 0.9185(5) 0.9437(2) -0.1460(8) 0.0308(18) Uani d . . D 1 . .
H H2N 0.908(7) 0.926(2) -0.067(7) 0.046 Uiso d U . D 1 . .
N N3 0.7343(5) 0.9596(2) -0.0203(8) 0.0293(18) Uani d . . D 1 . .
H H3N 0.773(6) 0.965(3) 0.065(7) 0.044 Uiso d U . D 1 . .
N N4 0.7110(6) 0.8994(2) 0.0634(7) 0.0332(19) Uani d . . D 1 . .
H H4N 0.744(7) 0.906(3) 0.153(6) 0.05 Uiso d U . D 1 . .
N N5 0.8371(6) 0.8377(2) 0.1432(8) 0.0312(19) Uani d . . D 1 . .
H H5N 0.825(7) 0.836(3) 0.247(4) 0.047 Uiso d U . D 1 . .
N N6 0.9702(5) 0.8642(2) 0.2469(8) 0.0259(17) Uani d . . D 1 . .
H H6N 0.917(5) 0.872(3) 0.314(8) 0.039 Uiso d U . D 1 . .
N N7 0.9899(5) 0.9418(2) 0.3470(7) 0.0202(15) Uani d . . D 1 . .
H H7N 1.019(6) 0.941(2) 0.440(5) 0.03 Uiso d U . D 1 . .
N N8 0.8505(5) 0.9672(2) 0.4340(8) 0.0214(17) Uani d . . . 1 . .
H H8N 0.877(7) 0.970(3) 0.499(11) 0.032 Uiso d U . . 1 . .
N N9 0.7081(6) 0.9155(2) 0.5442(8) 0.0267(19) Uani d . . . 1 . .
H H9N 0.683(8) 0.919(3) 0.605(11) 0.04 Uiso d U . . 1 . .
N N10 0.7963(5) 0.8683(2) 0.6437(8) 0.0252(18) Uani d . . . 1 . .
H H10N 0.771(8) 0.875(3) 0.711(10) 0.038 Uiso d U . . 1 . .
C C1 1.1049(7) 0.8873(3) -0.3171(11) 0.040(3) Uani d . . . 1 . .
H H1A 1.069 0.8765 -0.3963 0.06 Uiso calc U . R 1 . .
H H1B 1.1442 0.8676 -0.2728 0.06 Uiso calc U . R 1 . .
H H1C 1.147 0.9076 -0.3512 0.06 Uiso calc U . R 1 . .
C C2 0.9854(7) 0.9333(2) -0.2452(9) 0.027(2) Uani d . . . 1 . .
C C3 0.8808(6) 0.9817(3) -0.1393(10) 0.031(2) Uani d . . . 1 . .
H H3A 0.9032 0.9957 -0.2232 0.037 Uiso calc U . R 1 . .
H H3B 0.9081 0.9943 -0.0554 0.037 Uiso calc U . R 1 . .
C C4 0.7712(7) 0.9839(2) -0.1322(9) 0.033(2) Uani d . . . 1 . .
H H4 0.7443 0.975 -0.224 0.039 Uiso calc U . R 1 . .
C C5 0.7048(6) 0.9240(3) -0.0486(10) 0.032(2) Uani d . . . 1 . .
C C6 0.6825(7) 0.8604(3) 0.0531(9) 0.033(2) Uani d . . . 1 . .
H H6A 0.6369 0.8575 -0.0264 0.039 Uiso calc U . R 1 . .
H H6B 0.6479 0.8531 0.1402 0.039 Uiso calc U . R 1 . .
C C7 0.7670(6) 0.8336(3) 0.0315(9) 0.028(2) Uani d . . . 1 . .
H H7 0.7993 0.8402 -0.0593 0.033 Uiso calc U . R 1 . .
C C8 0.9246(6) 0.8549(2) 0.1263(9) 0.024(2) Uani d . . . 1 . .
C C9 1.0619(7) 0.8842(2) 0.2462(10) 0.030(2) Uani d . . . 1 . .
H H9A 1.1008 0.8751 0.1657 0.036 Uiso calc U . R 1 . .
H H9B 1.0975 0.8778 0.3333 0.036 Uiso calc U . R 1 . .
C C10 1.0534(7) 0.9266(2) 0.2362(9) 0.028(2) Uani d . . . 1 . .
H H10 1.0259 0.9334 0.1422 0.033 Uiso calc U . R 1 . .
C C11 0.8982(6) 0.9526(2) 0.3235(9) 0.024(2) Uani d . . . 1 . .
C C12 0.7484(6) 0.9758(2) 0.4311(9) 0.024(2) Uani d . . . 1 . .
H H12A 0.7347 0.9912 0.3464 0.028 Uiso calc U . R 1 . .
H H12B 0.7325 0.9914 0.5144 0.028 Uiso calc U . R 1 . .
C C13 0.6817(6) 0.9412(2) 0.4298(9) 0.0217(19) Uani d . . . 1 . .
H H13 0.692 0.9276 0.3389 0.026 Uiso calc U . R 1 . .
C C14 0.7696(6) 0.8870(2) 0.5255(10) 0.024(2) Uani d . . . 1 . .
C C40 0.7423(8) 1.0250(3) -0.1113(11) 0.040(3) Uani d . . D 1 . .
H H40A 0.7764 1.0341 -0.0264 0.048 Uiso calc U . R 1 A 1
H H40B 0.7683 1.0394 -0.1921 0.048 Uiso calc U . R 1 A 1
C C41A 0.6371(10) 1.0357(3) -0.0958(12) 0.061(4) Uani d . P D 0.5 B 1
H H41A 0.6113 1.0217 -0.0127 0.073 Uiso calc U P R 0.5 B 1
C C42A 0.5847(14) 1.0241(6) -0.212(2) 0.038(5) Uani d . P D 0.5 B 1
H H42A 0.6195 1.0311 -0.2977 0.057 Uiso calc U P R 0.5 B 1
H H42B 0.5213 1.0364 -0.2111 0.057 Uiso calc U P R 0.5 B 1
H H42C 0.5762 0.9967 -0.2086 0.057 Uiso calc U P R 0.5 B 1
C C43A 0.6325(18) 1.0781(4) -0.060(2) 0.053(8) Uani d . P D 0.5 B 1
H H43A 0.6589 1.0928 -0.138 0.079 Uiso calc U P R 0.5 B 1
H H43B 0.6705 1.083 0.0254 0.079 Uiso calc U P R 0.5 B 1
H H43C 0.5651 1.0854 -0.0434 0.079 Uiso calc U P R 0.5 B 1
C C41B 0.6371(10) 1.0357(3) -0.0958(12) 0.061(4) Uani d . P D 0.5 B 2
H H41B 0.6078 1.0226 -0.1786 0.073 Uiso calc U P R 0.5 B 2
C C42B 0.5751(17) 1.0198(6) 0.026(2) 0.052(5) Uani d U P D 0.5 B 2
H H42D 0.5076 1.0273 0.0131 0.078 Uiso calc U P R 0.5 B 2
H H42E 0.5989 1.0298 0.1159 0.078 Uiso calc U P R 0.5 B 2
H H42F 0.5797 0.9922 0.0271 0.078 Uiso calc U P R 0.5 B 2
C C43B 0.6148(18) 1.0757(5) -0.128(3) 0.053(6) Uani d U P D 0.5 B 2
H H43D 0.6563 1.0844 -0.2053 0.08 Uiso calc U P R 0.5 B 2
H H43E 0.6264 1.0912 -0.0448 0.08 Uiso calc U P R 0.5 B 2
H H43F 0.5469 1.0779 -0.1565 0.08 Uiso calc U P R 0.5 B 2
C C70 0.7323(7) 0.7927(3) 0.0218(9) 0.036(2) Uani d . . . 1 . .
H H70A 0.7856 0.7766 -0.0105 0.055 Uiso calc U . R 1 . .
H H70B 0.6785 0.791 -0.0449 0.055 Uiso calc U . R 1 . .
H H70C 0.7107 0.7842 0.1147 0.055 Uiso calc U . R 1 . .
C C100 1.1526(6) 0.9445(3) 0.2508(10) 0.032(2) Uani d . . . 1 . .
H H10A 1.148 0.9716 0.2321 0.047 Uiso calc U . R 1 . .
H H10B 1.1971 0.9329 0.1832 0.047 Uiso calc U . R 1 . .
H H10C 1.1768 0.9405 0.3465 0.047 Uiso calc U . R 1 . .
C C130 0.5754(6) 0.9524(3) 0.4377(10) 0.030(2) Uani d . . . 1 . .
H H13A 0.5602 0.9683 0.3551 0.036 Uiso calc U . R 1 C 1
H H13B 0.566 0.9681 0.5227 0.036 Uiso calc U . R 1 C 1
C C131 0.5024(7) 0.9199(3) 0.4426(14) 0.050(3) Uani d . P D 0.5 D 1
H H131 0.5011 0.9081 0.538 0.06 Uiso calc U P R 0.5 D 1
C C132 0.4002(15) 0.9334(8) 0.399(3) 0.032(7) Uani d U P D 0.5 D 1
H H13C 0.3808 0.9546 0.4589 0.048 Uiso calc U P R 0.5 D 1
H H13D 0.3541 0.9127 0.4105 0.048 Uiso calc U P R 0.5 D 1
H H13E 0.4012 0.9415 0.3006 0.048 Uiso calc U P R 0.5 D 1
C C134 0.5024(7) 0.9199(3) 0.4426(14) 0.050(3) Uani d . P D 0.5 D 2
H H135 0.5178 0.9066 0.5326 0.06 Uiso calc U P R 0.5 D 2
C C135 0.4023(14) 0.9363(8) 0.468(3) 0.034(6) Uani d . P D 0.5 D 2
H H15C 0.4062 0.9562 0.5393 0.05 Uiso calc U P R 0.5 D 2
H H15D 0.3588 0.9164 0.5004 0.05 Uiso calc U P R 0.5 D 2
H H15E 0.3774 0.947 0.3799 0.05 Uiso calc U P R 0.5 D 2
C C133 0.5235(7) 0.8909(3) 0.3307(14) 0.053(3) Uani d . . . 1 . .
H H13F 0.5288 0.9033 0.239 0.079 Uiso calc U . R 1 D 1
H H13G 0.4709 0.8724 0.3278 0.079 Uiso calc U . R 1 D 1
H H13H 0.5844 0.8781 0.3526 0.079 Uiso calc U . R 1 D 1
C C201 0.8562(7) 0.8347(2) 0.6397(10) 0.026(2) Uani d . . . 1 . .
H H20A 0.9002 0.835 0.7217 0.032 Uiso calc U . R 1 . .
H H20B 0.8964 0.8354 0.5536 0.032 Uiso calc U . R 1 . .
C C202 0.7981(6) 0.7978(2) 0.6411(9) 0.026(2) Uani d . . . 1 . .
H H20C 0.7557 0.7971 0.7249 0.031 Uiso calc U . R 1 . .
H H20D 0.8427 0.776 0.646 0.031 Uiso calc U . R 1 . .
C C203 0.6294(6) 0.7608(2) 0.5329(9) 0.024(2) Uani d . . . 1 . .
C C204 0.5511(6) 0.7788(2) 0.6268(9) 0.024(2) Uani d . . . 1 . .
C C205 0.5552(8) 0.8154(3) 0.6785(10) 0.034(2) Uani d . . . 1 . .
H H205 0.6089 0.8309 0.6558 0.041 Uiso calc U . R 1 . .
C C206 0.4821(7) 0.8297(3) 0.7625(11) 0.039(3) Uani d . . . 1 . .
H H206 0.4856 0.8551 0.7939 0.047 Uiso calc U . R 1 . .
C C207 0.4057(7) 0.8080(3) 0.8010(10) 0.039(3) Uani d . . . 1 . .
H H207 0.3569 0.8178 0.861 0.047 Uiso calc U . R 1 . .
C C208 0.3997(7) 0.7714(3) 0.7517(11) 0.039(3) Uani d . . . 1 . .
H H208 0.3463 0.7562 0.778 0.047 Uiso calc U . R 1 . .
C C209 0.4709(7) 0.7566(3) 0.6640(9) 0.032(2) Uani d . . . 1 . .
H H209 0.4652 0.7315 0.6294 0.038 Uiso calc U . R 1 . .
C C210 0.6793(6) 0.7274(2) 0.6083(9) 0.024(2) Uani d . . . 1 . .
C C211 0.6634(6) 0.7193(2) 0.7514(10) 0.026(2) Uani d . . . 1 . .
H H211 0.6169 0.7333 0.8032 0.032 Uiso calc U . R 1 . .
C C212 0.7160(7) 0.6907(3) 0.8170(11) 0.039(2) Uani d . . . 1 . .
H H212 0.7052 0.6853 0.9135 0.046 Uiso calc U . R 1 . .
C C213 0.7842(8) 0.6702(3) 0.7422(12) 0.042(3) Uani d . . . 1 . .
H H213 0.8182 0.6502 0.7867 0.05 Uiso calc U . R 1 . .
C C214 0.8024(7) 0.6787(3) 0.6043(11) 0.038(3) Uani d . . . 1 . .
H H214 0.8503 0.6653 0.5533 0.046 Uiso calc U . R 1 . .
C C215 0.7498(6) 0.7074(2) 0.5401(11) 0.032(2) Uani d . . . 1 . .
H H215 0.7633 0.7134 0.4447 0.039 Uiso calc U . R 1 . .
C C216 0.5829(7) 0.7509(3) 0.3901(9) 0.026(2) Uani d . . . 1 . .
C C217 0.5865(7) 0.7160(2) 0.3273(9) 0.028(2) Uani d . . . 1 . .
H H217 0.6158 0.6954 0.3754 0.034 Uiso calc U . R 1 . .
C C218 0.5473(7) 0.7104(3) 0.1926(10) 0.034(2) Uani d . . . 1 . .
H H218 0.5512 0.6863 0.1498 0.041 Uiso calc U . R 1 . .
C C219 0.5029(7) 0.7397(3) 0.1217(9) 0.033(2) Uani d . . . 1 . .
H H219 0.4766 0.7357 0.0306 0.039 Uiso calc U . R 1 . .
C C220 0.4971(7) 0.7747(3) 0.1835(10) 0.032(2) Uani d . . . 1 . .
H H220 0.4659 0.7948 0.1358 0.038 Uiso calc U . R 1 . .
C C221 0.5376(6) 0.7806(3) 0.3184(9) 0.025(2) Uani d . . . 1 . .
H H221 0.5342 0.8049 0.3606 0.03 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
S1 C202 . 1.831(8) ?
S1 C203 . 1.851(9) ?
O1 C2 . 1.251(10) ?
O2 C5 . 1.248(11) ?
O3 C8 . 1.252(10) ?
O4 C11 . 1.265(10) ?
O5 C14 . 1.252(10) ?
N1 C2 . 1.345(11) ?
N1 C1 . 1.443(13) ?
N1 H1N . 0.98(3) ?
N2 C2 . 1.372(12) ?
N2 C3 . 1.446(12) ?
N2 H2N . 0.99(3) ?
N3 C5 . 1.354(12) ?
N3 C4 . 1.464(11) ?
N3 H3N . 0.99(3) ?
N4 C5 . 1.380(11) ?
N4 C6 . 1.443(12) ?
N4 H4N . 1.00(3) ?
N5 C8 . 1.366(11) ?
N5 C7 . 1.445(11) ?
N5 H5N . 1.01(3) ?
N6 C8 . 1.349(11) ?
N6 C9 . 1.454(11) ?
N6 H6N . 1.00(3) ?
N7 C11 . 1.344(11) ?
N7 C10 . 1.474(11) ?
N7 H7N . 0.98(3) ?
N8 C11 . 1.345(11) ?
N8 C12 . 1.446(11) ?
N8 H8N . 0.73(10) ?
N9 C14 . 1.332(11) ?
N9 C13 . 1.466(11) ?
N9 H9N . 0.69(10) ?
N10 C14 . 1.357(11) ?
N10 C201 . 1.451(11) ?
N10 H10N . 0.77(10) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C3 C4 . 1.520(13) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C40 . 1.522(13) ?
C4 H4 . 1.0 ?
C6 C7 . 1.521(13) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C70 . 1.531(12) ?
C7 H7 . 1.0 ?
C9 C10 . 1.512(12) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C100 . 1.519(12) ?
C10 H10 . 1.0 ?
C12 C13 . 1.536(11) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C130 . 1.525(12) ?
C13 H13 . 1.0 ?
C40 C41A . 1.512(16) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41A C42A . 1.38(2) ?
C41A C43A . 1.542(12) ?
C41A H41A . 1.0 ?
C42A H42A . 0.98 ?
C42A H42B . 0.98 ?
C42A H42C . 0.98 ?
C43A H43A . 0.98 ?
C43A H43B . 0.98 ?
C43A H43C . 0.98 ?
C42B H42D . 0.98 ?
C42B H42E . 0.98 ?
C42B H42F . 0.98 ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C100 H10A . 0.98 ?
C100 H10B . 0.98 ?
C100 H10C . 0.98 ?
C130 C131 . 1.531(13) ?
C130 H13A . 0.99 ?
C130 H13B . 0.99 ?
C131 C133 . 1.510(16) ?
C131 C132 . 1.549(19) ?
C131 H131 . 1.0 ?
C132 H13C . 0.98 ?
C132 H13D . 0.98 ?
C132 H13E . 0.98 ?
C135 H15C . 0.98 ?
C135 H15D . 0.98 ?
C135 H15E . 0.98 ?
C133 H13F . 0.98 ?
C133 H13G . 0.98 ?
C133 H13H . 0.98 ?
C201 C202 . 1.535(12) ?
C201 H20A . 0.99 ?
C201 H20B . 0.99 ?
C202 H20C . 0.99 ?
C202 H20D . 0.99 ?
C203 C204 . 1.541(12) ?
C203 C216 . 1.543(12) ?
C203 C210 . 1.548(12) ?
C204 C205 . 1.390(13) ?
C204 C209 . 1.407(13) ?
C205 C206 . 1.383(14) ?
C205 H205 . 0.95 ?
C206 C207 . 1.358(15) ?
C206 H206 . 0.95 ?
C207 C208 . 1.381(15) ?
C207 H207 . 0.95 ?
C208 C209 . 1.393(13) ?
C208 H208 . 0.95 ?
C209 H209 . 0.95 ?
C210 C215 . 1.369(12) ?
C210 C211 . 1.408(13) ?
C211 C212 . 1.394(13) ?
C211 H211 . 0.95 ?
C212 C213 . 1.387(15) ?
C212 H212 . 0.95 ?
C213 C214 . 1.369(15) ?
C213 H213 . 0.95 ?
C214 C215 . 1.392(13) ?
C214 H214 . 0.95 ?
C215 H215 . 0.95 ?
C216 C217 . 1.377(12) ?
C216 C221 . 1.402(12) ?
C217 C218 . 1.405(12) ?
C217 H217 . 0.95 ?
C218 C219 . 1.381(14) ?
C218 H218 . 0.95 ?
C219 C220 . 1.375(13) ?
C219 H219 . 0.95 ?
C220 C221 . 1.415(12) ?
C220 H220 . 0.95 ?
C221 H221 . 0.95 ?

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
C202 S1 C203 . . 102.3(4) ?
C2 N1 C1 . . 120.5(8) ?
C2 N1 H1N . . 109.(6) ?
C1 N1 H1N . . 118.(6) ?
C2 N2 C3 . . 121.5(7) ?
C2 N2 H2N . . 117.(6) ?
C3 N2 H2N . . 120.(6) ?
C5 N3 C4 . . 120.7(8) ?
C5 N3 H3N . . 121.(6) ?
C4 N3 H3N . . 107.(6) ?
C5 N4 C6 . . 122.5(8) ?
C5 N4 H4N . . 124.(6) ?
C6 N4 H4N . . 113.(6) ?
C8 N5 C7 . . 123.6(7) ?
C8 N5 H5N . . 107.(6) ?
C7 N5 H5N . . 127.(6) ?
C8 N6 C9 . . 121.6(8) ?
C8 N6 H6N . . 105.(6) ?
C9 N6 H6N . . 121.(5) ?
C11 N7 C10 . . 123.2(7) ?
C11 N7 H7N . . 124.(5) ?
C10 N7 H7N . . 113.(5) ?
C11 N8 C12 . . 123.1(8) ?
C11 N8 H8N . . 119.(9) ?
C12 N8 H8N . . 118.(8) ?
C14 N9 C13 . . 122.1(7) ?
C14 N9 H9N . . 126.(10) ?
C13 N9 H9N . . 111.(10) ?
C14 N10 C201 . . 122.4(7) ?
C14 N10 H10N . . 115.(8) ?
C201 N10 H10N . . 122.(8) ?
N1 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 N1 . . 122.4(8) ?
O1 C2 N2 . . 121.6(8) ?
N1 C2 N2 . . 115.9(8) ?
N2 C3 C4 . . 114.3(7) ?
N2 C3 H3A . . 108.7 ?
C4 C3 H3A . . 108.7 ?
N2 C3 H3B . . 108.7 ?
C4 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
N3 C4 C3 . . 110.5(8) ?
N3 C4 C40 . . 112.2(8) ?
C3 C4 C40 . . 108.6(8) ?
N3 C4 H4 . . 108.5 ?
C3 C4 H4 . . 108.5 ?
C40 C4 H4 . . 108.5 ?
O2 C5 N3 . . 124.9(8) ?
O2 C5 N4 . . 120.4(9) ?
N3 C5 N4 . . 114.6(8) ?
N4 C6 C7 . . 113.5(8) ?
N4 C6 H6A . . 108.9 ?
C7 C6 H6A . . 108.9 ?
N4 C6 H6B . . 108.9 ?
C7 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
N5 C7 C6 . . 110.7(7) ?
N5 C7 C70 . . 110.4(7) ?
C6 C7 C70 . . 111.0(7) ?
N5 C7 H7 . . 108.2 ?
C6 C7 H7 . . 108.2 ?
C70 C7 H7 . . 108.2 ?
O3 C8 N6 . . 123.1(8) ?
O3 C8 N5 . . 121.7(8) ?
N6 C8 N5 . . 115.1(8) ?
N6 C9 C10 . . 114.7(8) ?
N6 C9 H9A . . 108.6 ?
C10 C9 H9A . . 108.6 ?
N6 C9 H9B . . 108.6 ?
C10 C9 H9B . . 108.6 ?
H9A C9 H9B . . 107.6 ?
N7 C10 C9 . . 111.4(7) ?
N7 C10 C100 . . 108.7(7) ?
C9 C10 C100 . . 109.8(8) ?
N7 C10 H10 . . 109.0 ?
C9 C10 H10 . . 109.0 ?
C100 C10 H10 . . 109.0 ?
O4 C11 N7 . . 122.0(8) ?
O4 C11 N8 . . 121.7(8) ?
N7 C11 N8 . . 116.3(8) ?
N8 C12 C13 . . 114.7(7) ?
N8 C12 H12A . . 108.6 ?
C13 C12 H12A . . 108.6 ?
N8 C12 H12B . . 108.6 ?
C13 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
N9 C13 C130 . . 111.4(7) ?
N9 C13 C12 . . 110.0(7) ?
C130 C13 C12 . . 111.8(7) ?
N9 C13 H13 . . 107.8 ?
C130 C13 H13 . . 107.8 ?
C12 C13 H13 . . 107.8 ?
O5 C14 N9 . . 122.7(8) ?
O5 C14 N10 . . 121.5(7) ?
N9 C14 N10 . . 115.8(8) ?
C41A C40 C4 . . 120.5(9) ?
C41A C40 H40A . . 107.2 ?
C4 C40 H40A . . 107.2 ?
C41A C40 H40B . . 107.2 ?
C4 C40 H40B . . 107.2 ?
H40A C40 H40B . . 106.8 ?
C42A C41A C40 . . 110.6(12) ?
C42A C41A C43A . . 116.5(14) ?
C40 C41A C43A . . 107.9(13) ?
C42A C41A H41A . . 107.1 ?
C40 C41A H41A . . 107.1 ?
C43A C41A H41A . . 107.1 ?
C41A C42A H42A . . 109.5 ?
C41A C42A H42B . . 109.5 ?
H42A C42A H42B . . 109.5 ?
C41A C42A H42C . . 109.5 ?
H42A C42A H42C . . 109.5 ?
H42B C42A H42C . . 109.5 ?
C41A C43A H43A . . 109.5 ?
C41A C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
C41A C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
H42D C42B H42E . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
H43D C43B H43E . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C7 C70 H70A . . 109.5 ?
C7 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C7 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C10 C100 H10A . . 109.5 ?
C10 C100 H10B . . 109.5 ?
H10A C100 H10B . . 109.5 ?
C10 C100 H10C . . 109.5 ?
H10A C100 H10C . . 109.5 ?
H10B C100 H10C . . 109.5 ?
C13 C130 C131 . . 116.2(7) ?
C13 C130 H13A . . 108.2 ?
C131 C130 H13A . . 108.2 ?
C13 C130 H13B . . 108.2 ?
C131 C130 H13B . . 108.2 ?
H13A C130 H13B . . 107.4 ?
C133 C131 C130 . . 111.4(8) ?
C133 C131 C132 . . 101.5(13) ?
C130 C131 C132 . . 111.2(13) ?
C133 C131 H131 . . 110.8 ?
C130 C131 H131 . . 110.8 ?
C132 C131 H131 . . 110.8 ?
C131 C132 H13C . . 109.5 ?
C131 C132 H13D . . 109.5 ?
H13C C132 H13D . . 109.5 ?
C131 C132 H13E . . 109.5 ?
H13C C132 H13E . . 109.5 ?
H13D C132 H13E . . 109.5 ?
H15C C135 H15D . . 109.5 ?
H15C C135 H15E . . 109.5 ?
H15D C135 H15E . . 109.5 ?
C131 C133 H13F . . 109.5 ?
C131 C133 H13G . . 109.5 ?
H13F C133 H13G . . 109.5 ?
C131 C133 H13H . . 109.5 ?
H13F C133 H13H . . 109.5 ?
H13G C133 H13H . . 109.5 ?
N10 C201 C202 . . 113.6(7) ?
N10 C201 H20A . . 108.9 ?
C202 C201 H20A . . 108.9 ?
N10 C201 H20B . . 108.9 ?
C202 C201 H20B . . 108.9 ?
H20A C201 H20B . . 107.7 ?
C201 C202 S1 . . 109.5(6) ?
C201 C202 H20C . . 109.8 ?
S1 C202 H20C . . 109.8 ?
C201 C202 H20D . . 109.8 ?
S1 C202 H20D . . 109.8 ?
H20C C202 H20D . . 108.2 ?
C204 C203 C216 . . 108.1(7) ?
C204 C203 C210 . . 111.2(7) ?
C216 C203 C210 . . 114.7(7) ?
C204 C203 S1 . . 112.7(6) ?
C216 C203 S1 . . 102.3(6) ?
C210 C203 S1 . . 107.6(6) ?
C205 C204 C209 . . 117.8(9) ?
C205 C204 C203 . . 124.2(8) ?
C209 C204 C203 . . 118.0(8) ?
C206 C205 C204 . . 121.1(10) ?
C206 C205 H205 . . 119.5 ?
C204 C205 H205 . . 119.5 ?
C207 C206 C205 . . 121.2(10) ?
C207 C206 H206 . . 119.4 ?
C205 C206 H206 . . 119.4 ?
C206 C207 C208 . . 119.1(9) ?
C206 C207 H207 . . 120.4 ?
C208 C207 H207 . . 120.4 ?
C207 C208 C209 . . 121.1(9) ?
C207 C208 H208 . . 119.5 ?
C209 C208 H208 . . 119.5 ?
C208 C209 C204 . . 119.8(9) ?
C208 C209 H209 . . 120.1 ?
C204 C209 H209 . . 120.1 ?
C215 C210 C211 . . 117.6(8) ?
C215 C210 C203 . . 119.6(8) ?
C211 C210 C203 . . 122.3(8) ?
C212 C211 C210 . . 119.9(9) ?
C212 C211 H211 . . 120.0 ?
C210 C211 H211 . . 120.0 ?
C213 C212 C211 . . 120.5(10) ?
C213 C212 H212 . . 119.8 ?
C211 C212 H212 . . 119.8 ?
C214 C213 C212 . . 120.0(10) ?
C214 C213 H213 . . 120.0 ?
C212 C213 H213 . . 120.0 ?
C213 C214 C215 . . 119.1(10) ?
C213 C214 H214 . . 120.5 ?
C215 C214 H214 . . 120.5 ?
C210 C215 C214 . . 122.9(9) ?
C210 C215 H215 . . 118.6 ?
C214 C215 H215 . . 118.6 ?
C217 C216 C221 . . 118.8(8) ?
C217 C216 C203 . . 124.9(8) ?
C221 C216 C203 . . 116.3(8) ?
C216 C217 C218 . . 120.5(9) ?
C216 C217 H217 . . 119.8 ?
C218 C217 H217 . . 119.8 ?
C219 C218 C217 . . 120.8(9) ?
C219 C218 H218 . . 119.6 ?
C217 C218 H218 . . 119.6 ?
C220 C219 C218 . . 119.7(8) ?
C220 C219 H219 . . 120.2 ?
C218 C219 H219 . . 120.2 ?
C219 C220 C221 . . 119.9(9) ?
C219 C220 H220 . . 120.1 ?
C221 C220 H220 . . 120.1 ?
C216 C221 C220 . . 120.4(9) ?
C216 C221 H221 . . 119.8 ?
C220 C221 H221 . . 119.8 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 C2 O1 . . . . -7.7(14) ?
C1 N1 C2 N2 . . . . 175.2(8) ?
C3 N2 C2 O1 . . . . -18.0(13) ?
C3 N2 C2 N1 . . . . 159.1(8) ?
C2 N2 C3 C4 . . . . 130.3(9) ?
C5 N3 C4 C3 . . . . -94.5(10) ?
C5 N3 C4 C40 . . . . 144.1(9) ?
N2 C3 C4 N3 . . . . 51.2(10) ?
N2 C3 C4 C40 . . . . 174.6(8) ?
C4 N3 C5 O2 . . . . -30.0(14) ?
C4 N3 C5 N4 . . . . 153.6(8) ?
C6 N4 C5 O2 . . . . 3.2(14) ?
C6 N4 C5 N3 . . . . 179.8(8) ?
C5 N4 C6 C7 . . . . 99.3(10) ?
C8 N5 C7 C6 . . . . -106.5(9) ?
C8 N5 C7 C70 . . . . 130.1(9) ?
N4 C6 C7 N5 . . . . 56.8(9) ?
N4 C6 C7 C70 . . . . 179.8(7) ?
C9 N6 C8 O3 . . . . 6.6(13) ?
C9 N6 C8 N5 . . . . -177.3(8) ?
C7 N5 C8 O3 . . . . -19.1(14) ?
C7 N5 C8 N6 . . . . 164.8(8) ?
C8 N6 C9 C10 . . . . 85.1(10) ?
C11 N7 C10 C9 . . . . -102.4(9) ?
C11 N7 C10 C100 . . . . 136.4(8) ?
N6 C9 C10 N7 . . . . 54.0(11) ?
N6 C9 C10 C100 . . . . 174.5(8) ?
C10 N7 C11 O4 . . . . 0.4(13) ?
C10 N7 C11 N8 . . . . -177.5(7) ?
C12 N8 C11 O4 . . . . 10.0(13) ?
C12 N8 C11 N7 . . . . -172.1(7) ?
C11 N8 C12 C13 . . . . 71.0(11) ?
C14 N9 C13 C130 . . . . 142.4(9) ?
C14 N9 C13 C12 . . . . -93.0(10) ?
N8 C12 C13 N9 . . . . 51.4(10) ?
N8 C12 C13 C130 . . . . 175.8(7) ?
C13 N9 C14 O5 . . . . -7.3(14) ?
C13 N9 C14 N10 . . . . 172.5(8) ?
C201 N10 C14 O5 . . . . -5.5(13) ?
C201 N10 C14 N9 . . . . 174.7(8) ?
N3 C4 C40 C41A . . . . -55.7(12) ?
C3 C4 C40 C41A . . . . -178.0(9) ?
C4 C40 C41A C42A . . . . -57.9(15) ?
C4 C40 C41A C43A . . . . 173.7(12) ?
N9 C13 C130 C131 . . . . -54.3(11) ?
C12 C13 C130 C131 . . . . -177.8(8) ?
C13 C130 C131 C133 . . . . -48.0(12) ?
C13 C130 C131 C132 . . . . -160.3(13) ?
C14 N10 C201 C202 . . . . -95.1(10) ?
N10 C201 C202 S1 . . . . 64.0(9) ?
C203 S1 C202 C201 . . . . -158.6(6) ?
C202 S1 C203 C204 . . . . 77.3(7) ?
C202 S1 C203 C216 . . . . -166.9(5) ?
C202 S1 C203 C210 . . . . -45.7(6) ?
C216 C203 C204 C205 . . . . -117.8(9) ?
C210 C203 C204 C205 . . . . 115.4(9) ?
S1 C203 C204 C205 . . . . -5.5(11) ?
C216 C203 C204 C209 . . . . 62.9(9) ?
C210 C203 C204 C209 . . . . -63.9(10) ?
S1 C203 C204 C209 . . . . 175.2(6) ?
C209 C204 C205 C206 . . . . -0.6(13) ?
C203 C204 C205 C206 . . . . -179.9(9) ?
C204 C205 C206 C207 . . . . 2.1(15) ?
C205 C206 C207 C208 . . . . -1.9(15) ?
C206 C207 C208 C209 . . . . 0.2(15) ?
C207 C208 C209 C204 . . . . 1.2(14) ?
C205 C204 C209 C208 . . . . -1.0(13) ?
C203 C204 C209 C208 . . . . 178.3(8) ?
C204 C203 C210 C215 . . . . 178.7(8) ?
C216 C203 C210 C215 . . . . 55.7(11) ?
S1 C203 C210 C215 . . . . -57.4(9) ?
C204 C203 C210 C211 . . . . -9.0(12) ?
C216 C203 C210 C211 . . . . -132.1(9) ?
S1 C203 C210 C211 . . . . 114.8(8) ?
C215 C210 C211 C212 . . . . -2.5(13) ?
C203 C210 C211 C212 . . . . -174.8(8) ?
C210 C211 C212 C213 . . . . 0.1(14) ?
C211 C212 C213 C214 . . . . 2.2(15) ?
C212 C213 C214 C215 . . . . -1.8(15) ?
C211 C210 C215 C214 . . . . 2.9(14) ?
C203 C210 C215 C214 . . . . 175.4(8) ?
C213 C214 C215 C210 . . . . -0.7(15) ?
C204 C203 C216 C217 . . . . -127.2(9) ?
C210 C203 C216 C217 . . . . -2.5(13) ?
S1 C203 C216 C217 . . . . 113.7(9) ?
C204 C203 C216 C221 . . . . 55.8(10) ?
C210 C203 C216 C221 . . . . -179.5(8) ?
S1 C203 C216 C221 . . . . -63.3(8) ?
C221 C216 C217 C218 . . . . 1.2(14) ?
C203 C216 C217 C218 . . . . -175.7(8) ?
C216 C217 C218 C219 . . . . -1.1(14) ?
C217 C218 C219 C220 . . . . 0.0(14) ?
C218 C219 C220 C221 . . . . 0.9(14) ?
C217 C216 C221 C220 . . . . -0.3(13) ?
C203 C216 C221 C220 . . . . 176.9(8) ?
C219 C220 C221 C216 . . . . -0.7(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O3 . 0.98(3) 1.91(6) 2.811(9) 151.(9) ?
N2 H2N O3 . 0.99(3) 2.57(7) 3.369(10) 138.(8) ?
N3 H3N O4 . 0.99(3) 1.86(5) 2.763(9) 150.(8) ?
N4 H4N O4 . 1.00(3) 2.30(8) 3.040(10) 131.(7) ?
N5 H5N S1 . 1.01(3) 3.00(6) 3.882(8) 147.(7) ?
N5 H5N O5 . 1.01(3) 2.15(7) 2.928(9) 133.(7) ?
N6 H6N O5 . 1.00(3) 1.85(4) 2.830(9) 166.(8) ?
N7 H7N O1 1_556 0.98(3) 2.02(6) 2.873(9) 144.(7) ?
N8 H8N O1 1_556 0.73(10) 2.29(10) 2.929(10) 148.(11) ?
N9 H9N O2 1_556 0.69(10) 2.23(11) 2.837(9) 148.(12) ?
N10 H10N O2 1_556 0.77(10) 2.29(10) 3.003(10) 154.(10) ?
C3 H3A O1 2_775 0.99 2.6 3.516(10) 154.6 ?

