# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_c4s_ison
_database_code_depnum_ccdc_archive 'CCDC 1029529'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H43.63 N6 O21.18 S4'
_chemical_formula_weight         1075.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6026(9)
_cell_length_b                   14.4115(9)
_cell_length_c                   15.2947(15)
_cell_angle_alpha                72.165(7)
_cell_angle_beta                 85.457(7)
_cell_angle_gamma                86.934(6)
_cell_volume                     2216.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    5185
_cell_measurement_theta_min      3.6977
_cell_measurement_theta_max      71.9430

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            14651
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.812
_diffrn_reflns_theta_max         70.051
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8342
_reflns_number_gt                6790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+2.9061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8342
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 1.1240(2) 0.72380(14) 0.23411(14) 0.0258(4) Uani 1 1 d . . . . .
H1W1 H 1.177(4) 0.699(3) 0.198(3) 0.039 Uiso 1 1 d . U . . .
H2W1 H 1.140(4) 0.783(3) 0.224(3) 0.039 Uiso 1 1 d . U . . .
O2W O -0.3433(2) -0.04010(16) 0.23463(17) 0.0378(5) Uani 1 1 d . . . . .
H1W2 H -0.347(4) -0.087(3) 0.287(3) 0.057 Uiso 1 1 d . U . . .
H2W2 H -0.271(4) -0.011(3) 0.232(3) 0.057 Uiso 1 1 d . U . . .
O3W O -0.0243(3) 0.2086(2) 0.1081(2) 0.0396(9) Uani 0.825(6) 1 d . . P A 1
H1W3 H -0.040(6) 0.151(4) 0.133(4) 0.059 Uiso 0.825(6) 1 d . U P A 1
H2W3 H -0.094(6) 0.234(4) 0.112(4) 0.059 Uiso 0.825(6) 1 d . U P A 1
O4W O -0.1011(12) 0.2681(8) -0.0220(8) 0.029(3) Uani 0.175(6) 1 d . . P A 2
O3WA O 0.0548(16) 0.1728(10) 0.1050(8) 0.032(4) Uani 0.175(6) 1 d . . P A 2
S3 S 0.54330(6) 0.72653(4) 0.30327(4) 0.01591(14) Uani 1 1 d . . . . .
S4 S -0.10826(6) 0.49468(4) 0.18182(4) 0.01674(14) Uani 1 1 d . . . . .
S2 S 0.59216(7) 0.28756(4) 0.10244(4) 0.01882(14) Uani 1 1 d . . . . .
S1 S 0.00850(6) -0.05129(4) 0.25290(4) 0.01786(14) Uani 1 1 d . . . . .
O14 O 0.46609(18) 0.15608(11) 0.50307(11) 0.0173(4) Uani 1 1 d . . . . .
H14 H 0.4816 0.1975 0.5289 0.026 Uiso 1 1 calc R U . . .
O15 O 0.34582(17) 0.33551(12) 0.47889(12) 0.0172(4) Uani 1 1 d . . . . .
H15 H 0.2743 0.3378 0.5062 0.026 Uiso 1 1 calc R U . . .
O12 O -0.03000(18) 0.57802(12) 0.13438(12) 0.0206(4) Uani 1 1 d . . . . .
O13 O 0.20803(18) 0.15078(13) 0.49114(12) 0.0201(4) Uani 1 1 d . . . . .
H13 H 0.2871 0.1441 0.4927 0.030 Uiso 1 1 calc R U . . .
O7 O 0.52225(19) 0.75412(12) 0.20394(12) 0.0194(4) Uani 1 1 d . . . . .
O3 O 0.11751(19) -0.07687(13) 0.19946(13) 0.0236(4) Uani 1 1 d . . . . .
O9 O 0.47455(19) 0.79335(12) 0.34566(12) 0.0212(4) Uani 1 1 d . . . . .
O2 O -0.05465(19) -0.13654(13) 0.31426(12) 0.0231(4) Uani 1 1 d . . . . .
O8 O 0.67826(18) 0.71711(13) 0.31754(12) 0.0216(4) Uani 1 1 d . . . . .
O1X O 0.31417(19) 0.63888(14) 0.13823(13) 0.0253(4) Uani 1 1 d . . . . .
O6 O 0.5992(2) 0.39338(13) 0.07395(12) 0.0230(4) Uani 1 1 d . . . . .
O16 O 0.09581(18) 0.30893(12) 0.54479(11) 0.0176(4) Uani 1 1 d . . . . .
H16 H 0.0799 0.2495 0.5665 0.026 Uiso 1 1 calc R U . . .
O10 O -0.23527(19) 0.52890(13) 0.20799(12) 0.0233(4) Uani 1 1 d . . . . .
O5 O 0.7128(2) 0.24136(15) 0.08503(14) 0.0359(5) Uani 1 1 d . . . . .
N2X N 0.4856(2) 0.53936(15) 0.13028(15) 0.0190(4) Uani 1 1 d . . . . .
H1N2 H 0.513(3) 0.491(2) 0.114(2) 0.023 Uiso 1 1 d . U . . .
N3X N 0.5684(2) 0.61857(15) 0.11083(15) 0.0185(4) Uani 1 1 d . . . . .
H1N3 H 0.538(3) 0.658(2) 0.147(2) 0.028 Uiso 1 1 d . U . . .
H2N3 H 0.565(3) 0.654(2) 0.049(2) 0.028 Uiso 1 1 d . U . . .
H3N3 H 0.655(3) 0.593(2) 0.129(2) 0.028 Uiso 1 1 d . U . . .
O1 O -0.0831(2) 0.01519(13) 0.19504(13) 0.0254(4) Uani 1 1 d . . . . .
O11 O -0.11305(19) 0.42332(13) 0.13354(12) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.0688(3) 0.01408(16) 0.32034(17) 0.0166(5) Uani 1 1 d . . . . .
C6 C 0.1681(3) 0.10580(16) 0.43267(16) 0.0163(5) Uani 1 1 d . . . . .
C8 C 0.4629(2) 0.13410(17) 0.35824(17) 0.0166(5) Uani 1 1 d . . . . .
N1X N 0.1482(2) 0.31852(16) 0.13995(16) 0.0242(5) Uani 1 1 d . . . . .
H1X1 H 0.100(3) 0.270(3) 0.141(2) 0.029 Uiso 1 1 d . U . . .
C4 C 0.1980(3) 0.00517(16) 0.33327(16) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.2512 -0.0329 0.3037 0.021 Uiso 1 1 calc R U . . .
C16 C 0.5611(3) 0.52771(17) 0.36704(16) 0.0160(5) Uani 1 1 d . . . . .
H161 H 0.6487 0.5349 0.3486 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5134(2) 0.43551(17) 0.40751(16) 0.0155(5) Uani 1 1 d . . . . .
C23 C 0.0355(2) 0.48661(17) 0.32606(17) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.0537 0.5527 0.2940 0.020 Uiso 1 1 calc R U . . .
C21 C 0.1618(2) 0.50028(16) 0.45404(16) 0.0160(5) Uani 1 1 d . . . . .
H21A H 0.1231 0.5667 0.4421 0.019 Uiso 1 1 calc R U . . .
H21B H 0.1567 0.4691 0.5215 0.019 Uiso 1 1 calc R U . . .
C19 C 0.3006(2) 0.50947(17) 0.42026(16) 0.0149(5) Uani 1 1 d . . . . .
C18 C 0.3510(2) 0.60094(17) 0.37821(16) 0.0150(5) Uani 1 1 d . . . . .
H18 H 0.2970 0.6576 0.3663 0.018 Uiso 1 1 calc R U . . .
C22 C 0.0834(2) 0.44251(17) 0.41118(17) 0.0157(5) Uani 1 1 d . . . . .
C6X C 0.3602(3) 0.55942(18) 0.13627(17) 0.0194(5) Uani 1 1 d . . . . .
C12 C 0.5646(2) 0.27816(17) 0.37015(17) 0.0158(5) Uani 1 1 d . . . . .
C2X C 0.2114(3) 0.47921(19) 0.06681(18) 0.0220(5) Uani 1 1 d . . . . .
H2X H 0.2084 0.5374 0.0165 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0108(3) 0.07069(17) 0.36151(16) 0.0175(5) Uani 1 1 d . . . . .
H2 H -0.0985 0.0770 0.3513 0.021 Uiso 1 1 calc R U . . .
C26 C -0.0177(2) 0.29076(17) 0.41767(17) 0.0159(5) Uani 1 1 d . . . . .
C25 C -0.0627(2) 0.33775(17) 0.33207(17) 0.0164(5) Uani 1 1 d . . . . .
H25 H -0.1108 0.3026 0.3037 0.020 Uiso 1 1 calc R U . . .
O4 O 0.4877(2) 0.25652(15) 0.06291(14) 0.0361(6) Uani 1 1 d . . . . .
C20 C 0.3846(3) 0.42747(16) 0.43581(16) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.2502(3) 0.05160(17) 0.38916(16) 0.0172(5) Uani 1 1 d . . . . .
C28 C -0.0452(3) 0.18307(17) 0.46193(16) 0.0179(5) Uani 1 1 d . . . . .
H28A H -0.0308 0.1645 0.5283 0.021 Uiso 1 1 calc R U . . .
H28B H -0.1353 0.1726 0.4561 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4995(2) 0.19128(17) 0.41100(16) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.0378(3) 0.11815(16) 0.41764(16) 0.0163(5) Uani 1 1 d . . . . .
C24 C -0.0389(2) 0.43502(17) 0.28710(16) 0.0170(5) Uani 1 1 d . . . . .
C14 C 0.5993(3) 0.34466(16) 0.42384(16) 0.0164(5) Uani 1 1 d . . . . .
H14A H 0.6879 0.3645 0.4058 0.020 Uiso 1 1 calc R U . . .
H14B H 0.5940 0.3082 0.4903 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4803(2) 0.60998(16) 0.35339(16) 0.0151(5) Uani 1 1 d . . . . .
C7 C 0.3911(3) 0.04065(16) 0.40266(17) 0.0175(5) Uani 1 1 d . . . . .
H7A H 0.4278 -0.0106 0.3766 0.021 Uiso 1 1 calc R U . . .
H7B H 0.4035 0.0185 0.4695 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0529(2) 0.34487(17) 0.45812(16) 0.0152(5) Uani 1 1 d . . . . .
C1X C 0.1452(3) 0.39910(19) 0.06821(18) 0.0233(6) Uani 1 1 d . . . . .
H1X H 0.0971 0.4013 0.0177 0.028 Uiso 1 1 calc R U . . .
C10 C 0.5562(3) 0.24987(17) 0.22311(17) 0.0175(5) Uani 1 1 d . . . . .
C3X C 0.2828(3) 0.47278(18) 0.14092(17) 0.0189(5) Uani 1 1 d . . . . .
C11 C 0.5940(2) 0.30549(16) 0.27585(17) 0.0164(5) Uani 1 1 d . . . . .
H11 H 0.6403 0.3627 0.2471 0.020 Uiso 1 1 calc R U . . .
C5X C 0.2145(3) 0.31083(19) 0.21283(19) 0.0253(6) Uani 1 1 d . . . . .
H5X H 0.2136 0.2522 0.2629 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4920(2) 0.16434(17) 0.26423(17) 0.0175(5) Uani 1 1 d . . . . .
H9 H 0.4679 0.1264 0.2276 0.021 Uiso 1 1 calc R U . . .
C4X C 0.2844(3) 0.38814(19) 0.21536(18) 0.0221(5) Uani 1 1 d . . . . .
H4X H 0.3322 0.3836 0.2666 0.027 Uiso 1 1 calc R U . . .
O1Y O 0.7574(2) 0.75932(13) 0.04078(13) 0.0263(4) Uani 1 1 d . . . . .
N3Y N 0.8792(2) 0.73801(15) 0.19048(15) 0.0198(5) Uani 1 1 d . . . . .
H1Y3 H 0.814(3) 0.720(2) 0.241(2) 0.030 Uiso 1 1 d . U . . .
H2Y3 H 0.882(3) 0.695(2) 0.155(2) 0.030 Uiso 1 1 d . U . . .
H3Y3 H 0.969(3) 0.736(2) 0.213(2) 0.030 Uiso 1 1 d . U . . .
C6Y C 0.7756(3) 0.83279(18) 0.06053(17) 0.0186(5) Uani 1 1 d . . . . .
C4Y C 0.6417(3) 0.93257(19) -0.06096(18) 0.0221(5) Uani 1 1 d . . . . .
H4Y H 0.6186 0.8732 -0.0693 0.027 Uiso 1 1 calc R U . . .
N2Y N 0.8430(2) 0.83185(15) 0.13217(15) 0.0213(5) Uani 1 1 d . . . . .
H1Y2 H 0.832(3) 0.870(2) 0.163(2) 0.026 Uiso 1 1 d . U . . .
N1Y N 0.6253(2) 1.10371(16) -0.10037(15) 0.0234(5) Uani 1 1 d . . . . .
H1Y4 H 0.586(3) 1.161(2) -0.135(2) 0.028 Uiso 1 1 d . U . . .
C3Y C 0.7264(3) 0.93192(18) 0.00402(17) 0.0185(5) Uani 1 1 d . . . . .
C2Y C 0.7605(3) 1.01935(18) 0.01512(18) 0.0214(5) Uani 1 1 d . . . . .
H2Y H 0.8190 1.0197 0.0590 0.026 Uiso 1 1 calc R U . . .
C1Y C 0.7075(3) 1.10593(19) -0.03904(18) 0.0248(6) Uani 1 1 d . . . . .
H1Y H 0.7294 1.1665 -0.0326 0.030 Uiso 1 1 calc R U . . .
C5Y C 0.5912(3) 1.02058(19) -0.11330(18) 0.0238(6) Uani 1 1 d . . . . .
H5Y H 0.5330 1.0223 -0.1580 0.029 Uiso 1 1 calc R U . . .


_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
S3 O9 1.4531(18) . ?
S3 O8 1.457(2) . ?
S3 O7 1.4799(18) . ?
S3 C17 1.762(2) . ?
S4 O11 1.4430(18) . ?
S4 O12 1.4612(18) . ?
S4 O10 1.477(2) . ?
S4 C24 1.773(3) . ?
S2 O5 1.454(2) . ?
S2 O4 1.455(2) . ?
S2 O6 1.4564(18) . ?
S2 C10 1.773(3) . ?
S1 O2 1.4563(18) . ?
S1 O3 1.459(2) . ?
S1 O1 1.470(2) . ?
S1 C3 1.767(2) . ?
O14 C13 1.367(3) . ?
O15 C20 1.356(3) . ?
O13 C6 1.358(3) . ?
O1X C6X 1.229(3) . ?
O16 C27 1.372(3) . ?
N2X C6X 1.347(4) . ?
N2X N3X 1.421(3) . ?
C3 C2 1.390(4) . ?
C3 C4 1.393(4) . ?
C6 C5 1.402(4) . ?
C6 C1 1.412(4) . ?
C8 C9 1.383(4) . ?
C8 C13 1.405(3) . ?
C8 C7 1.523(3) . ?
N1X C1X 1.332(3) . ?
N1X C5X 1.338(4) . ?
C4 C5 1.396(3) . ?
C16 C15 1.387(3) . ?
C16 C17 1.397(3) . ?
C15 C20 1.400(4) . ?
C15 C14 1.521(3) . ?
C23 C22 1.385(4) . ?
C23 C24 1.393(3) . ?
C21 C19 1.519(3) . ?
C21 C22 1.519(3) . ?
C19 C18 1.392(3) . ?
C19 C20 1.412(3) . ?
C18 C17 1.395(4) . ?
C22 C27 1.412(3) . ?
C6X C3X 1.511(4) . ?
C12 C11 1.388(3) . ?
C12 C13 1.407(3) . ?
C12 C14 1.515(3) . ?
C2X C1X 1.377(4) . ?
C2X C3X 1.389(4) . ?
C2 C1 1.392(3) . ?
C26 C25 1.386(3) . ?
C26 C27 1.408(3) . ?
C26 C28 1.525(3) . ?
C25 C24 1.386(3) . ?
C5 C7 1.518(4) . ?
C28 C1 1.521(3) . ?
C10 C9 1.388(3) . ?
C10 C11 1.391(3) . ?
C3X C4X 1.391(4) . ?
C5X C4X 1.382(4) . ?
O1Y C6Y 1.215(3) . ?
N3Y N2Y 1.425(3) . ?
C6Y N2Y 1.351(3) . ?
C6Y C3Y 1.515(3) . ?
C4Y C5Y 1.382(4) . ?
C4Y C3Y 1.389(4) . ?
N1Y C1Y 1.339(4) . ?
N1Y C5Y 1.344(4) . ?
C3Y C2Y 1.392(3) . ?
C2Y C1Y 1.387(4) . ?

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
O9 S3 O8 113.81(11) . . ?
O9 S3 O7 110.67(10) . . ?
O8 S3 O7 110.61(11) . . ?
O9 S3 C17 107.94(11) . . ?
O8 S3 C17 107.05(11) . . ?
O7 S3 C17 106.39(10) . . ?
O11 S4 O12 114.64(11) . . ?
O11 S4 O10 112.69(12) . . ?
O12 S4 O10 110.02(11) . . ?
O11 S4 C24 106.87(11) . . ?
O12 S4 C24 106.48(11) . . ?
O10 S4 C24 105.48(11) . . ?
O5 S2 O4 113.02(15) . . ?
O5 S2 O6 111.72(13) . . ?
O4 S2 O6 111.63(12) . . ?
O5 S2 C10 107.57(12) . . ?
O4 S2 C10 105.87(12) . . ?
O6 S2 C10 106.55(11) . . ?
O2 S1 O3 112.70(11) . . ?
O2 S1 O1 110.36(12) . . ?
O3 S1 O1 112.82(12) . . ?
O2 S1 C3 108.52(11) . . ?
O3 S1 C3 105.87(12) . . ?
O1 S1 C3 106.17(11) . . ?
C6X N2X N3X 117.6(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 S1 121.0(2) . . ?
C4 C3 S1 118.15(19) . . ?
O13 C6 C5 122.7(2) . . ?
O13 C6 C1 115.4(2) . . ?
C5 C6 C1 122.0(2) . . ?
C9 C8 C13 118.9(2) . . ?
C9 C8 C7 119.9(2) . . ?
C13 C8 C7 121.2(2) . . ?
C1X N1X C5X 122.6(2) . . ?
C3 C4 C5 120.8(2) . . ?
C15 C16 C17 119.9(2) . . ?
C16 C15 C20 118.7(2) . . ?
C16 C15 C14 121.1(2) . . ?
C20 C15 C14 120.3(2) . . ?
C22 C23 C24 120.6(2) . . ?
C19 C21 C22 115.8(2) . . ?
C18 C19 C20 117.6(2) . . ?
C18 C19 C21 120.4(2) . . ?
C20 C19 C21 121.8(2) . . ?
C19 C18 C17 120.4(2) . . ?
C23 C22 C27 118.5(2) . . ?
C23 C22 C21 120.1(2) . . ?
C27 C22 C21 121.3(2) . . ?
O1X C6X N2X 123.8(3) . . ?
O1X C6X C3X 123.9(3) . . ?
N2X C6X C3X 112.3(2) . . ?
C11 C12 C13 118.2(2) . . ?
C11 C12 C14 118.8(2) . . ?
C13 C12 C14 122.9(2) . . ?
C1X C2X C3X 118.3(2) . . ?
C3 C2 C1 120.1(2) . . ?
C25 C26 C27 118.0(2) . . ?
C25 C26 C28 118.3(2) . . ?
C27 C26 C28 123.7(2) . . ?
C26 C25 C24 121.3(2) . . ?
O15 C20 C15 115.4(2) . . ?
O15 C20 C19 122.3(2) . . ?
C15 C20 C19 122.3(2) . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C7 120.0(2) . . ?
C6 C5 C7 122.2(2) . . ?
C1 C28 C26 112.0(2) . . ?
O14 C13 C8 114.8(2) . . ?
O14 C13 C12 123.8(2) . . ?
C8 C13 C12 121.4(2) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 C28 121.9(2) . . ?
C6 C1 C28 119.6(2) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 S4 119.73(19) . . ?
C23 C24 S4 120.11(18) . . ?
C12 C14 C15 112.5(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 S3 119.86(18) . . ?
C16 C17 S3 119.2(2) . . ?
C5 C7 C8 113.9(2) . . ?
O16 C27 C26 123.8(2) . . ?
O16 C27 C22 114.9(2) . . ?
C26 C27 C22 121.3(2) . . ?
N1X C1X C2X 120.4(3) . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 S2 119.59(19) . . ?
C11 C10 S2 119.81(19) . . ?
C2X C3X C4X 120.5(2) . . ?
C2X C3X C6X 117.7(2) . . ?
C4X C3X C6X 121.8(2) . . ?
C12 C11 C10 120.6(2) . . ?
N1X C5X C4X 120.0(2) . . ?
C8 C9 C10 120.3(2) . . ?
C5X C4X C3X 118.2(3) . . ?
O1Y C6Y N2Y 122.5(2) . . ?
O1Y C6Y C3Y 121.5(2) . . ?
N2Y C6Y C3Y 115.9(2) . . ?
C5Y C4Y C3Y 119.2(2) . . ?
C6Y N2Y N3Y 116.0(2) . . ?
C1Y N1Y C5Y 123.1(2) . . ?
C4Y C3Y C2Y 120.0(2) . . ?
C4Y C3Y C6Y 116.4(2) . . ?
C2Y C3Y C6Y 123.6(2) . . ?
C1Y C2Y C3Y 118.7(3) . . ?
N1Y C1Y C2Y 119.6(2) . . ?
N1Y C5Y C4Y 119.3(3) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_c4s_izo_etoh_Mo
_database_code_depnum_ccdc_archive 'CCDC 1029530'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.71 H54.84 N6 O25.15 S4'
_chemical_formula_weight         1170.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5233(3)
_cell_length_b                   12.7554(4)
_cell_length_c                   17.6293(5)
_cell_angle_alpha                77.734(2)
_cell_angle_beta                 75.621(2)
_cell_angle_gamma                66.431(3)
_cell_volume                     2479.93(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14153
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      32.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            30126
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.140
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12272
_reflns_number_gt                10597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.9181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12272
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5W O 1.16103(11) 1.12132(11) 0.71016(7) 0.0164(2) Uani 1 1 d . . . . .
H1W5 H 1.138(2) 1.100(2) 0.6778(14) 0.025 Uiso 1 1 d . U . . .
H2W5 H 1.175(2) 1.178(2) 0.6864(14) 0.025 Uiso 1 1 d . U . . .
O2W O 0.83118(12) 0.37076(12) 0.32424(8) 0.0210(3) Uani 1 1 d . . . . .
H2W1 H 0.894(2) 0.382(2) 0.3293(15) 0.031 Uiso 1 1 d . U . . .
H2W2 H 0.842(2) 0.306(2) 0.3413(15) 0.031 Uiso 1 1 d . U . . .
O1W O 0.73419(13) 0.70553(12) 0.25208(8) 0.0234(3) Uani 1 1 d . . . . .
H1W1 H 0.723(2) 0.713(2) 0.2050(16) 0.035 Uiso 1 1 d . U . . .
H1W2 H 0.807(3) 0.677(2) 0.2473(15) 0.035 Uiso 1 1 d . U . . .
O3W O 0.87953(12) 0.25487(11) 0.81788(8) 0.0206(3) Uani 1 1 d . . . . .
H1W3 H 0.806(2) 0.297(2) 0.8227(15) 0.031 Uiso 1 1 d . U . . .
H2W3 H 0.920(2) 0.296(2) 0.7998(15) 0.031 Uiso 1 1 d . U . . .
O4W O 1.01686(13) 0.39890(15) 0.76812(9) 0.0306(3) Uani 1 1 d . . . . .
H1W4 H 1.000(3) 0.428(2) 0.8116(19) 0.046 Uiso 1 1 d . U . . .
H2W4 H 0.999(3) 0.460(3) 0.7288(18) 0.046 Uiso 1 1 d . U . . .
O6W O 1.03037(15) 0.50637(16) 1.09664(10) 0.0260(5) Uiso 0.867(6) 1 d . . P A 1
H1W6 H 0.999(3) 0.564(3) 1.0525(19) 0.039 Uiso 0.867(6) 1 d . U P A 1
H2W6 H 1.054(3) 0.442(3) 1.0801(19) 0.039 Uiso 0.867(6) 1 d . U P A 1
O6WA O 1.0511(10) 0.4580(10) 1.1380(7) 0.030(4) Uiso 0.133(6) 1 d . . P A 2
O1E O 0.94901(13) 0.61641(14) 0.67404(9) 0.0220(4) Uani 0.852(3) 1 d . . P B 1
H1E H 0.9271 0.6173 0.6325 0.033 Uiso 0.852(3) 1 calc R U P B 1
C2E C 0.8613(2) 0.7084(2) 0.71690(16) 0.0319(6) Uani 0.852(3) 1 d . . P B 1
H2E1 H 0.8465 0.7823 0.6815 0.038 Uiso 0.852(3) 1 calc R U P B 1
H2E2 H 0.8928 0.7143 0.7614 0.038 Uiso 0.852(3) 1 calc R U P B 1
C1E C 0.7439(2) 0.6899(3) 0.74906(16) 0.0373(6) Uani 0.852(3) 1 d . . P B 1
H1E1 H 0.7090 0.6903 0.7050 0.056 Uiso 0.852(3) 1 calc R U P B 1
H1E2 H 0.6893 0.7520 0.7801 0.056 Uiso 0.852(3) 1 calc R U P B 1
H1E3 H 0.7583 0.6156 0.7827 0.056 Uiso 0.852(3) 1 calc R U P B 1
O1WX O 0.7705(9) 0.5887(8) 0.7857(9) 0.041(3) Uani 0.148(3) 1 d . . P B 2
O1WY O 1.0340(9) 0.5446(8) 0.6429(6) 0.032(3) Uani 0.148(3) 1 d . . P B 2
S1 S 0.80230(3) 0.64816(3) 0.48758(2) 0.01005(8) Uani 1 1 d . . . . .
S2 S 0.52823(3) 0.45254(3) 0.84887(2) 0.01092(8) Uani 1 1 d . . . . .
S3 S 0.80359(3) 0.75744(3) 1.03285(2) 0.01192(8) Uani 1 1 d . . . . .
S4 S 1.04926(3) 0.95224(3) 0.64328(2) 0.00989(8) Uani 1 1 d . . . . .
O5 O 0.33396(10) 0.96220(9) 0.79299(6) 0.0118(2) Uani 1 1 d . . . . .
H5 H 0.3288 0.9873 0.7454 0.018 Uiso 1 1 calc R U . . .
O3 O 0.86077(10) 0.69259(10) 0.41156(7) 0.0152(2) Uani 1 1 d . . . . .
O13 O 0.52634(9) 1.15461(9) 0.69643(7) 0.0126(2) Uani 1 1 d . . . . .
H13 H 0.4963 1.1429 0.7441 0.019 Uiso 1 1 calc R U . . .
O9 O 0.44609(10) 1.06667(9) 0.84178(7) 0.0128(2) Uani 1 1 d . . . . .
H9 H 0.4019 1.0351 0.8358 0.019 Uiso 1 1 calc R U . . .
O11 O 0.74451(11) 0.69029(10) 1.09392(7) 0.0162(2) Uani 1 1 d . . . . .
O1 O 0.42747(10) 1.03822(9) 0.63968(7) 0.0130(2) Uani 1 1 d . . . . .
H1 H 0.4567 1.0823 0.6486 0.019 Uiso 1 1 calc R U . . .
O7 O 0.48390(11) 0.41463(10) 0.79413(7) 0.0166(2) Uani 1 1 d . . . . .
O8 O 0.48484(11) 0.41854(10) 0.93056(7) 0.0161(2) Uani 1 1 d . . . . .
O16 O 1.08387(10) 0.91203(10) 0.72086(6) 0.0133(2) Uani 1 1 d . . . . .
O14 O 1.08695(10) 1.04714(10) 0.60155(7) 0.0154(2) Uani 1 1 d . . . . .
O4 O 0.74917(10) 0.57014(10) 0.47858(7) 0.0154(2) Uani 1 1 d . . . . .
O10 O 0.90320(11) 0.68226(12) 0.98222(8) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.88304(10) 0.59854(10) 0.54374(7) 0.0154(2) Uani 1 1 d . . . . .
C019 C 0.62046(13) 0.96272(13) 0.55783(8) 0.0098(3) Uani 1 1 d . . . . .
C020 C 0.39966(12) 0.78062(13) 0.74102(9) 0.0091(3) Uani 1 1 d . . . . .
C021 C 0.40487(13) 0.86141(13) 0.93764(9) 0.0097(3) Uani 1 1 d . . . . .
H02A H 0.3896 0.8183 0.9903 0.012 Uiso 1 1 calc R U . . .
H02B H 0.3353 0.9340 0.9334 0.012 Uiso 1 1 calc R U . . .
O15 O 1.08744(10) 0.85831(10) 0.59630(7) 0.0161(2) Uani 1 1 d . . . . .
C023 C 0.44135(13) 0.66059(13) 0.75783(9) 0.0108(3) Uani 1 1 d . . . . .
H023 H 0.4499 0.6156 0.7186 0.013 Uiso 1 1 calc R U . . .
C024 C 0.38074(13) 0.83586(13) 0.65765(8) 0.0099(3) Uani 1 1 d . . . . .
H02C H 0.3161 0.9125 0.6596 0.012 Uiso 1 1 calc R U . . .
H02D H 0.3569 0.7874 0.6333 0.012 Uiso 1 1 calc R U . . .
C025 C 0.71170(13) 0.94504(13) 0.92808(9) 0.0102(3) Uani 1 1 d . . . . .
H025 H 0.7791 0.9623 0.9273 0.012 Uiso 1 1 calc R U . . .
O12 O 0.83646(12) 0.83242(11) 1.06604(8) 0.0243(3) Uani 1 1 d . . . . .
C027 C 0.58062(13) 0.75785(13) 0.56963(9) 0.0105(3) Uani 1 1 d . . . . .
H027 H 0.5675 0.6886 0.5727 0.013 Uiso 1 1 calc R U . . .
C028 C 0.47065(13) 0.60561(12) 0.83133(9) 0.0093(3) Uani 1 1 d . . . . .
C029 C 0.46032(13) 0.67019(13) 0.88919(9) 0.0102(3) Uani 1 1 d . . . . .
H029 H 0.4830 0.6324 0.9384 0.012 Uiso 1 1 calc R U . . .
C030 C 0.70613(13) 0.86984(13) 0.52104(9) 0.0108(3) Uani 1 1 d . . . . .
H030 H 0.7784 0.8760 0.4915 0.013 Uiso 1 1 calc R U . . .
C031 C 0.89283(13) 1.00902(13) 0.66082(9) 0.0099(3) Uani 1 1 d . . . . .
C032 C 0.64259(13) 1.12363(13) 0.83032(9) 0.0099(3) Uani 1 1 d . . . . .
H03A H 0.5639 1.1852 0.8271 0.012 Uiso 1 1 calc R U . . .
H03B H 0.6883 1.1529 0.8533 0.012 Uiso 1 1 calc R U . . .
C033 C 0.41673(13) 0.79018(13) 0.87485(9) 0.0095(3) Uani 1 1 d . . . . .
O6 O 0.65668(11) 0.42016(11) 0.82980(9) 0.0242(3) Uani 1 1 d . . . . .
C035 C 0.83048(13) 1.04586(13) 0.73335(9) 0.0108(3) Uani 1 1 d . . . . .
H035 H 0.8726 1.0382 0.7735 0.013 Uiso 1 1 calc R U . . .
C036 C 0.38449(13) 0.84391(13) 0.80148(9) 0.0096(3) Uani 1 1 d . . . . .
C037 C 0.64508(13) 1.07220(13) 0.55014(9) 0.0101(3) Uani 1 1 d . . . . .
H03C H 0.6935 1.0834 0.4976 0.012 Uiso 1 1 calc R U . . .
H03D H 0.5692 1.1391 0.5540 0.012 Uiso 1 1 calc R U . . .
C038 C 0.60010(13) 0.81931(13) 0.97610(9) 0.0102(3) Uani 1 1 d . . . . .
H038 H 0.5925 0.7515 1.0077 0.012 Uiso 1 1 calc R U . . .
C039 C 0.70720(13) 1.09381(12) 0.74804(9) 0.0097(3) Uani 1 1 d . . . . .
C040 C 0.83297(13) 1.01946(13) 0.60114(9) 0.0102(3) Uani 1 1 d . . . . .
H040 H 0.8763 0.9939 0.5518 0.012 Uiso 1 1 calc R U . . .
C041 C 0.49375(13) 0.84910(13) 0.60765(8) 0.0102(3) Uani 1 1 d . . . . .
C042 C 0.62716(13) 1.01778(12) 0.88311(8) 0.0093(3) Uani 1 1 d . . . . .
C043 C 0.68660(13) 0.76786(13) 0.52718(9) 0.0103(3) Uani 1 1 d . . . . .
C044 C 0.64820(13) 1.10470(12) 0.68714(9) 0.0098(3) Uani 1 1 d . . . . .
C045 C 0.51535(13) 0.95032(13) 0.60192(8) 0.0096(3) Uani 1 1 d . . . . .
C046 C 0.52884(13) 0.98958(13) 0.88532(9) 0.0099(3) Uani 1 1 d . . . . .
C047 C 0.70992(13) 1.06725(12) 0.61373(9) 0.0096(3) Uani 1 1 d . . . . .
C048 C 0.69744(13) 0.84682(13) 0.97438(9) 0.0098(3) Uani 1 1 d . . . . .
C049 C 0.51342(13) 0.89080(13) 0.93170(8) 0.0090(3) Uani 1 1 d . . . . .
O31 O 1.12545(10) 0.91625(10) 0.98906(7) 0.0139(2) Uani 1 1 d . . . . .
N2 N 1.06388(12) 1.07112(11) 0.86320(8) 0.0114(2) Uani 1 1 d . . . . .
H2A H 0.9855 1.1161 0.8702 0.017 Uiso 1 1 calc R U . . .
H2B H 1.1009 1.0937 0.8149 0.017 Uiso 1 1 calc R U . . .
H2C H 1.0967 1.0785 0.9014 0.017 Uiso 1 1 calc R U . . .
N1 N 1.07723(12) 0.95416(11) 0.86790(8) 0.0123(3) Uani 1 1 d . . . . .
H1A H 1.0608 0.9295 0.8308 0.015 Uiso 1 1 calc R U . . .
C053 C 1.11643(13) 0.88201(13) 0.93219(9) 0.0111(3) Uani 1 1 d . . . . .
N54 N 1.22354(13) 0.52439(12) 0.92765(9) 0.0170(3) Uani 1 1 d . . . . .
H054 H 1.2469 0.4495 0.9275 0.020 Uiso 1 1 calc R U . . .
C055 C 1.15005(13) 0.75564(13) 0.92826(9) 0.0113(3) Uani 1 1 d . . . . .
C056 C 1.14242(14) 0.71284(14) 0.86416(10) 0.0147(3) Uani 1 1 d . . . . .
H056 H 1.1119 0.7637 0.8202 0.018 Uiso 1 1 calc R U . . .
C057 C 1.19601(15) 0.67937(14) 0.99169(9) 0.0158(3) Uani 1 1 d . . . . .
H057 H 1.2017 0.7075 1.0357 0.019 Uiso 1 1 calc R U . . .
C058 C 1.23311(15) 0.56245(15) 0.98979(10) 0.0185(3) Uani 1 1 d . . . . .
H058 H 1.2653 0.5092 1.0324 0.022 Uiso 1 1 calc R U . . .
C059 C 1.18003(15) 0.59505(14) 0.86584(10) 0.0170(3) Uani 1 1 d . . . . .
H059 H 1.1750 0.5642 0.8229 0.020 Uiso 1 1 calc R U . . .
O32 O 0.45932(10) 0.63389(10) 0.48112(7) 0.0158(2) Uani 1 1 d . . . . .
N3 N 0.52412(11) 0.57695(12) 0.35908(8) 0.0126(3) Uani 1 1 d . . . . .
H3 H 0.5091 0.5581 0.3187 0.015 Uiso 1 1 calc R U . . .
N62 N 0.08709(12) 0.66765(12) 0.41185(8) 0.0152(3) Uani 1 1 d . . . . .
H062 H 0.0135 0.6780 0.4112 0.018 Uiso 1 1 calc R U . . .
N4 N 0.63977(12) 0.56803(12) 0.36270(8) 0.0135(3) Uani 1 1 d . . . . .
H4A H 0.6613 0.6201 0.3246 0.020 Uiso 1 1 calc R U . . .
H4B H 0.6921 0.4956 0.3548 0.020 Uiso 1 1 calc R U . . .
H4C H 0.6399 0.5827 0.4110 0.020 Uiso 1 1 calc R U . . .
C064 C 0.31512(14) 0.63445(13) 0.41426(9) 0.0115(3) Uani 1 1 d . . . . .
C065 C 0.43870(14) 0.61633(13) 0.42159(9) 0.0117(3) Uani 1 1 d . . . . .
C066 C 0.29073(14) 0.58791(14) 0.35910(9) 0.0142(3) Uani 1 1 d . . . . .
H066 H 0.3531 0.5448 0.3217 0.017 Uiso 1 1 calc R U . . .
C067 C 0.22215(14) 0.69922(13) 0.46772(9) 0.0139(3) Uani 1 1 d . . . . .
H067 H 0.2374 0.7322 0.5055 0.017 Uiso 1 1 calc R U . . .
C068 C 0.17467(15) 0.60525(14) 0.35943(9) 0.0154(3) Uani 1 1 d . . . . .
H068 H 0.1567 0.5730 0.3226 0.019 Uiso 1 1 calc R U . . .
C069 C 0.10770(15) 0.71466(14) 0.46498(10) 0.0163(3) Uani 1 1 d . . . . .
H069 H 0.0434 0.7588 0.5009 0.020 Uiso 1 1 calc R U . . .


_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
O1E C2E 1.445(3) . ?
C2E C1E 1.531(4) . ?
S1 O4 1.4517(11) . ?
S1 O2 1.4568(11) . ?
S1 O3 1.4748(11) . ?
S1 C043 1.7605(16) . ?
S2 O8 1.4463(12) . ?
S2 O6 1.4595(13) . ?
S2 O7 1.4673(12) . ?
S2 C028 1.7765(15) . ?
S3 O12 1.4487(12) . ?
S3 O10 1.4584(13) . ?
S3 O11 1.4695(12) . ?
S3 C048 1.7603(15) . ?
S4 O15 1.4549(12) . ?
S4 O14 1.4614(12) . ?
S4 O16 1.4628(11) . ?
S4 C031 1.7656(15) . ?
O5 C036 1.3737(18) . ?
O13 C044 1.3800(18) . ?
O9 C046 1.3746(18) . ?
O1 C045 1.3704(18) . ?
C019 C030 1.393(2) . ?
C019 C045 1.403(2) . ?
C019 C037 1.519(2) . ?
C020 C023 1.396(2) . ?
C020 C036 1.402(2) . ?
C020 C024 1.521(2) . ?
C021 C033 1.520(2) . ?
C021 C049 1.523(2) . ?
C023 C028 1.396(2) . ?
C024 C041 1.522(2) . ?
C025 C042 1.389(2) . ?
C025 C048 1.393(2) . ?
C027 C043 1.393(2) . ?
C027 C041 1.394(2) . ?
C028 C029 1.393(2) . ?
C029 C033 1.393(2) . ?
C030 C043 1.395(2) . ?
C031 C035 1.390(2) . ?
C031 C040 1.392(2) . ?
C032 C039 1.519(2) . ?
C032 C042 1.521(2) . ?
C033 C036 1.403(2) . ?
C035 C039 1.392(2) . ?
C037 C047 1.517(2) . ?
C038 C048 1.389(2) . ?
C038 C049 1.396(2) . ?
C039 C044 1.402(2) . ?
C040 C047 1.390(2) . ?
C041 C045 1.400(2) . ?
C042 C046 1.404(2) . ?
C044 C047 1.404(2) . ?
C046 C049 1.404(2) . ?
O31 C053 1.2208(19) . ?
N2 N1 1.4196(17) . ?
N1 C053 1.3581(19) . ?
C053 C055 1.507(2) . ?
N54 C059 1.335(2) . ?
N54 C058 1.337(2) . ?
C055 C057 1.392(2) . ?
C055 C056 1.393(2) . ?
C056 C059 1.379(2) . ?
C057 C058 1.379(2) . ?
O32 C065 1.2245(19) . ?
N3 C065 1.353(2) . ?
N3 N4 1.4233(18) . ?
N62 C069 1.336(2) . ?
N62 C068 1.342(2) . ?
C064 C066 1.389(2) . ?
C064 C067 1.394(2) . ?
C064 C065 1.505(2) . ?
C066 C068 1.379(2) . ?
C067 C069 1.378(2) . ?

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
O1E C2E C1E 112.7(2) . . ?
O4 S1 O2 112.97(7) . . ?
O4 S1 O3 112.63(7) . . ?
O2 S1 O3 110.67(7) . . ?
O4 S1 C043 107.14(7) . . ?
O2 S1 C043 106.07(7) . . ?
O3 S1 C043 106.89(7) . . ?
O8 S2 O6 113.54(8) . . ?
O8 S2 O7 112.28(7) . . ?
O6 S2 O7 112.17(8) . . ?
O8 S2 C028 107.90(7) . . ?
O6 S2 C028 104.82(7) . . ?
O7 S2 C028 105.41(7) . . ?
O12 S3 O10 112.76(9) . . ?
O12 S3 O11 112.16(8) . . ?
O10 S3 O11 110.93(8) . . ?
O12 S3 C048 107.03(7) . . ?
O10 S3 C048 107.78(7) . . ?
O11 S3 C048 105.76(7) . . ?
O15 S4 O14 112.69(7) . . ?
O15 S4 O16 112.12(7) . . ?
O14 S4 O16 111.87(7) . . ?
O15 S4 C031 106.98(7) . . ?
O14 S4 C031 106.36(7) . . ?
O16 S4 C031 106.32(7) . . ?
C030 C019 C045 118.35(14) . . ?
C030 C019 C037 119.04(13) . . ?
C045 C019 C037 122.60(14) . . ?
C023 C020 C036 117.57(13) . . ?
C023 C020 C024 119.07(13) . . ?
C036 C020 C024 123.24(13) . . ?
C033 C021 C049 113.95(12) . . ?
C020 C023 C028 121.13(14) . . ?
C020 C024 C041 110.56(12) . . ?
C042 C025 C048 119.89(14) . . ?
C043 C027 C041 120.25(14) . . ?
C029 C028 C023 120.23(14) . . ?
C029 C028 S2 120.16(11) . . ?
C023 C028 S2 119.53(11) . . ?
C033 C029 C028 120.05(13) . . ?
C019 C030 C043 120.52(14) . . ?
C035 C031 C040 120.52(14) . . ?
C035 C031 S4 119.73(11) . . ?
C040 C031 S4 119.73(11) . . ?
C039 C032 C042 110.33(12) . . ?
C029 C033 C036 118.85(13) . . ?
C029 C033 C021 120.45(13) . . ?
C036 C033 C021 120.70(13) . . ?
C031 C035 C039 120.93(14) . . ?
O5 C036 C020 121.81(13) . . ?
O5 C036 C033 116.11(13) . . ?
C020 C036 C033 122.05(14) . . ?
C047 C037 C019 111.61(12) . . ?
C048 C038 C049 120.36(14) . . ?
C035 C039 C044 117.89(13) . . ?
C035 C039 C032 119.02(13) . . ?
C044 C039 C032 122.93(13) . . ?
C047 C040 C031 120.06(14) . . ?
C027 C041 C045 118.65(14) . . ?
C027 C041 C024 120.24(13) . . ?
C045 C041 C024 121.03(14) . . ?
C025 C042 C046 118.64(13) . . ?
C025 C042 C032 120.81(13) . . ?
C046 C042 C032 120.51(13) . . ?
C027 C043 C030 120.43(14) . . ?
C027 C043 S1 120.34(12) . . ?
C030 C043 S1 119.02(11) . . ?
O13 C044 C039 121.25(13) . . ?
O13 C044 C047 116.92(13) . . ?
C039 C044 C047 121.83(14) . . ?
O1 C045 C041 116.85(13) . . ?
O1 C045 C019 121.38(13) . . ?
C041 C045 C019 121.75(14) . . ?
O9 C046 C042 116.08(13) . . ?
O9 C046 C049 121.82(13) . . ?
C042 C046 C049 122.05(13) . . ?
C040 C047 C044 118.76(13) . . ?
C040 C047 C037 119.75(13) . . ?
C044 C047 C037 121.41(13) . . ?
C038 C048 C025 121.14(13) . . ?
C038 C048 S3 119.56(11) . . ?
C025 C048 S3 119.30(11) . . ?
C038 C049 C046 117.92(13) . . ?
C038 C049 C021 119.20(13) . . ?
C046 C049 C021 122.85(13) . . ?
C053 N1 N2 117.04(12) . . ?
O31 C053 N1 122.76(14) . . ?
O31 C053 C055 121.90(14) . . ?
N1 C053 C055 115.34(13) . . ?
C059 N54 C058 122.82(15) . . ?
C057 C055 C056 119.68(14) . . ?
C057 C055 C053 116.52(14) . . ?
C056 C055 C053 123.74(14) . . ?
C059 C056 C055 118.63(15) . . ?
C058 C057 C055 119.11(15) . . ?
N54 C058 C057 119.63(15) . . ?
N54 C059 C056 120.13(16) . . ?
C065 N3 N4 115.76(13) . . ?
C069 N62 C068 122.33(14) . . ?
C066 C064 C067 119.58(14) . . ?
C066 C064 C065 123.45(14) . . ?
C067 C064 C065 116.95(14) . . ?
O32 C065 N3 123.11(14) . . ?
O32 C065 C064 121.56(14) . . ?
N3 C065 C064 115.31(13) . . ?
C068 C066 C064 119.03(15) . . ?
C069 C067 C064 118.95(15) . . ?
N62 C068 C066 119.99(15) . . ?
N62 C069 C067 120.10(15) . . ?

_refine_diff_density_max         1.257
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_izo_meoh_c4s
_database_code_depnum_ccdc_archive 'CCDC 1029531'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H50.98 N6 O26 S4'
_chemical_formula_weight         1172.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4798(5)
_cell_length_b                   12.6682(4)
_cell_length_c                   17.6904(5)
_cell_angle_alpha                77.545(3)
_cell_angle_beta                 75.299(3)
_cell_angle_gamma                67.843(3)
_cell_volume                     2482.90(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11214
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      30.64

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            23957
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12289
_reflns_number_gt                10320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+4.0730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12289
_refine_ls_number_parameters     799
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1M O 0.2717(3) 0.6278(3) 0.2661(2) 0.0417(11) Uani 0.633(7) 1 d . . P A 1
C1M C 0.2112(5) 0.7484(9) 0.2503(5) 0.0422(17) Uani 0.633(7) 1 d . . P A 1
O1M1 O 0.3293(12) 0.7464(14) 0.2429(13) 0.180(9) Uani 0.367(7) 1 d . . P A 2
C1M1 C 0.210(3) 0.770(2) 0.2575(18) 0.135(13) Uani 0.367(7) 1 d . . P A 2
O1Y O 0.05176(13) 0.36547(12) 0.01937(8) 0.0178(3) Uani 1 1 d . . . . .
N1Y N 0.42407(16) 0.32737(15) 0.09027(10) 0.0177(3) Uani 1 1 d . . . . .
H1Y1 H 0.493(2) 0.315(2) 0.0920(16) 0.021 Uiso 1 1 d . U . . .
N3Y N -0.12827(15) 0.43125(16) 0.13783(11) 0.0151(3) Uani 1 1 d . . . . .
H1Y3 H -0.128(2) 0.415(2) 0.0917(17) 0.023 Uiso 1 1 d . U . . .
H2Y3 H -0.149(2) 0.382(2) 0.1768(17) 0.023 Uiso 1 1 d . U . . .
H3Y3 H -0.181(2) 0.499(2) 0.1444(16) 0.023 Uiso 1 1 d . U . . .
N2Y N -0.01261(14) 0.42445(14) 0.14024(10) 0.0140(3) Uani 1 1 d . . . . .
H1Y2 H -0.001(2) 0.414(2) 0.1889(15) 0.017 Uiso 1 1 d . U . . .
C3Y C 0.19626(17) 0.36368(16) 0.08629(11) 0.0131(4) Uani 1 1 d . . . . .
C1Y C 0.33804(19) 0.39009(18) 0.14152(12) 0.0176(4) Uani 1 1 d . . . . .
H1Y H 0.3571 0.4217 0.1783 0.021 Uiso 1 1 calc R U . . .
C6Y C 0.07269(17) 0.38326(15) 0.07826(11) 0.0126(3) Uani 1 1 d . . . . .
C5Y C 0.40214(18) 0.28104(17) 0.03696(12) 0.0182(4) Uani 1 1 d . . . . .
H5Y H 0.4655 0.2364 0.0015 0.022 Uiso 1 1 calc R U . . .
C2Y C 0.22155(18) 0.40944(17) 0.14152(11) 0.0165(4) Uani 1 1 d . . . . .
H2Y H 0.1601 0.4531 0.1784 0.020 Uiso 1 1 calc R U . . .
C4Y C 0.28776(18) 0.29831(16) 0.03369(12) 0.0158(4) Uani 1 1 d . . . . .
H4Y H 0.2714 0.2660 -0.0040 0.019 Uiso 1 1 calc R U . . .
O1W O 0.66245(13) 1.11846(13) 0.21179(9) 0.0169(3) Uani 1 1 d . . . . .
H1W1 H 0.674(2) 1.174(3) 0.1883(17) 0.025 Uiso 1 1 d . U . . .
H2W1 H 0.636(2) 1.095(2) 0.1813(17) 0.025 Uiso 1 1 d . U . . .
O2W O 0.37767(14) 1.25405(13) 0.31998(9) 0.0205(3) Uani 1 1 d . . . . .
H1W2 H 0.420(3) 1.293(3) 0.3021(18) 0.031 Uiso 1 1 d . U . . .
H2W2 H 0.305(3) 1.306(3) 0.3224(17) 0.031 Uiso 1 1 d . U . . .
O3W O -0.32183(14) 0.62332(14) 0.17489(10) 0.0226(3) Uani 1 1 d . . . . .
H1W3 H -0.339(3) 0.695(3) 0.1569(18) 0.034 Uiso 1 1 d . U . . .
H2W3 H -0.380(3) 0.605(3) 0.1663(18) 0.034 Uiso 1 1 d . U . . .
O4W O -0.21818(16) 0.28825(15) 0.25189(10) 0.0260(3) Uani 1 1 d . . . . .
H1W4 H -0.289(3) 0.313(3) 0.2525(19) 0.039 Uiso 1 1 d . U . . .
H2W4 H -0.213(3) 0.282(3) 0.306(2) 0.039 Uiso 1 1 d . U . . .
O5W O -0.46404(17) 0.37927(18) 0.27100(11) 0.0342(4) Uani 1 1 d D . . . .
H1W5 H -0.496(3) 0.420(3) 0.3111(16) 0.051 Uiso 1 1 d D U . . .
H2W5 H -0.477(3) 0.430(2) 0.2311(16) 0.051 Uiso 1 1 d D U . . .
C28 C -0.12193(16) 0.83601(16) 0.15956(10) 0.0103(3) Uani 1 1 d . . . . .
H28A H -0.1848 0.9124 0.1612 0.012 Uiso 1 1 calc R U . . .
H28B H -0.1478 0.7867 0.1369 0.012 Uiso 1 1 calc R U . . .
O6W O 0.48422(18) 0.5737(2) 0.16037(12) 0.0387(5) Uani 1 1 d . . . . .
H1W6 H 0.412(4) 0.629(3) 0.186(2) 0.058 Uiso 1 1 d . U . . .
H2W6 H 0.456(3) 0.582(3) 0.117(2) 0.058 Uiso 1 1 d . U . . .
O7W O -0.5183(3) 0.4824(3) 0.4017(2) 0.0304(12) Uani 0.493(7) 1 d D . P B 1
H1W7 H -0.550(6) 0.550(3) 0.414(4) 0.046 Uiso 0.493(7) 1 d D U P B 1
H2W7 H -0.488(6) 0.432(4) 0.436(3) 0.046 Uiso 0.493(7) 1 d D U P B 1
O7WA O -0.5673(4) 0.5570(5) 0.3632(3) 0.0553(18) Uani 0.507(7) 1 d . . P B 2
S1 S 0.03596(4) 0.45686(4) 0.34859(3) 0.01549(11) Uani 1 1 d . . . . .
S4 S 0.29242(4) 0.64990(4) -0.01591(3) 0.01125(10) Uani 1 1 d . . . . .
S3 S 0.55091(4) 0.94752(4) 0.14470(3) 0.01128(10) Uani 1 1 d . . . . .
S2 S 0.30252(5) 0.75932(4) 0.52875(3) 0.02068(12) Uani 1 1 d . . . . .
O12 O 0.03226(12) 1.15614(11) 0.19376(8) 0.0135(3) Uani 1 1 d . . . . .
H12 H 0.0006 1.1451 0.2413 0.020 Uiso 1 1 calc R U . . .
O13 O 0.34935(12) 0.69572(12) -0.09289(8) 0.0159(3) Uani 1 1 d . . . . .
O5 O 0.24284(15) 0.69191(12) 0.59077(9) 0.0236(3) Uani 1 1 d . . . . .
O4 O -0.16990(12) 0.96407(11) 0.29509(8) 0.0136(3) Uani 1 1 d . . . . .
H4 H -0.1818 0.9891 0.2489 0.020 Uiso 1 1 calc R U . . .
O8 O -0.05168(12) 1.06900(11) 0.34105(8) 0.0135(3) Uani 1 1 d . . . . .
H8 H -0.0967 1.0370 0.3355 0.020 Uiso 1 1 calc R U . . .
O16 O -0.06921(12) 1.03629(11) 0.14029(8) 0.0133(3) Uani 1 1 d . . . . .
H16 H -0.0383 1.0800 0.1488 0.020 Uiso 1 1 calc R U . . .
C1 C -0.10222(16) 0.78245(16) 0.24264(10) 0.0107(3) Uani 1 1 d . . . . .
C18 C 0.33634(16) 1.01471(16) 0.10141(11) 0.0117(3) Uani 1 1 d . . . . .
H18 H 0.3794 0.9875 0.0527 0.014 Uiso 1 1 calc R U . . .
O9 O 0.58291(12) 0.90802(12) 0.22262(8) 0.0148(3) Uani 1 1 d . . . . .
O1 O -0.00193(14) 0.41413(12) 0.29294(8) 0.0209(3) Uani 1 1 d . . . . .
O2 O -0.00706(16) 0.41917(12) 0.42975(8) 0.0245(4) Uani 1 1 d . . . . .
C2 C -0.05743(16) 0.66261(16) 0.25904(10) 0.0113(3) Uani 1 1 d . . . . .
H2 H -0.0472 0.6171 0.2198 0.014 Uiso 1 1 calc R U . . .
O14 O 0.23468(13) 0.57311(12) -0.02303(8) 0.0164(3) Uani 1 1 d . . . . .
C25 C 0.07463(16) 0.75860(16) 0.06903(10) 0.0114(3) Uani 1 1 d . . . . .
H25 H 0.0588 0.6899 0.0722 0.014 Uiso 1 1 calc R U . . .
C23 C 0.20413(16) 0.86962(16) 0.01949(10) 0.0115(3) Uani 1 1 d . . . . .
H23 H 0.2769 0.8756 -0.0105 0.014 Uiso 1 1 calc R U . . .
C4 C -0.04048(16) 0.67388(16) 0.38989(11) 0.0119(3) Uani 1 1 d . . . . .
H4C H -0.0181 0.6367 0.4390 0.014 Uiso 1 1 calc R U . . .
O11 O 0.58802(13) 0.85378(12) 0.09805(8) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.39560(16) 1.00430(16) 0.16101(11) 0.0113(3) Uani 1 1 d . . . . .
C7 C -0.09868(16) 0.86509(16) 0.43866(10) 0.0113(3) Uani 1 1 d . . . . .
H7A H -0.1668 0.9371 0.4341 0.014 Uiso 1 1 calc R U . . .
H7B H -0.1154 0.8218 0.4914 0.014 Uiso 1 1 calc R U . . .
O15 O 0.37595(13) 0.59894(12) 0.03724(9) 0.0185(3) Uani 1 1 d . . . . .
C6 C -0.11882(16) 0.84632(15) 0.30288(11) 0.0107(3) Uani 1 1 d . . . . .
C16 C 0.33355(17) 1.04384(16) 0.23226(11) 0.0120(3) Uani 1 1 d . . . . .
H16C H 0.3752 1.0366 0.2723 0.014 Uiso 1 1 calc R U . . .
C11 C 0.21169(16) 0.94876(16) 0.42632(11) 0.0116(3) Uani 1 1 d . . . . .
H11 H 0.2799 0.9662 0.4248 0.014 Uiso 1 1 calc R U . . .
C9 C 0.09623(17) 0.82363(16) 0.47616(11) 0.0123(3) Uani 1 1 d . . . . .
H9 H 0.0865 0.7562 0.5084 0.015 Uiso 1 1 calc R U . . .
O10 O 0.59151(12) 1.04258(12) 0.10301(8) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.12816(16) 1.02131(15) 0.38199(10) 0.0104(3) Uani 1 1 d . . . . .
C3 C -0.02769(16) 0.60896(16) 0.33174(11) 0.0117(3) Uani 1 1 d . . . . .
C5 C -0.08622(16) 0.79371(16) 0.37577(10) 0.0110(3) Uani 1 1 d . . . . .
C15 C 0.21125(16) 1.09399(15) 0.24614(11) 0.0108(3) Uani 1 1 d . . . . .
C24 C 0.18088(16) 0.76879(16) 0.02580(10) 0.0109(3) Uani 1 1 d . . . . .
C22 C 0.12187(16) 0.96200(15) 0.05672(10) 0.0101(3) Uani 1 1 d . . . . .
C10 C 0.19549(16) 0.85042(16) 0.47303(11) 0.0119(3) Uani 1 1 d . . . . .
C14 C 0.14699(16) 1.12610(16) 0.32787(10) 0.0112(3) Uani 1 1 d . . . . .
H14A H 0.1939 1.1558 0.3498 0.013 Uiso 1 1 calc R U . . .
H14B H 0.0699 1.1875 0.3242 0.013 Uiso 1 1 calc R U . . .
C13 C 0.02868(16) 0.99317(15) 0.38514(10) 0.0104(3) Uani 1 1 d . . . . .
C19 C 0.21443(16) 1.06478(15) 0.11295(10) 0.0106(3) Uani 1 1 d . . . . .
O7 O 0.39656(15) 0.68570(16) 0.47665(13) 0.0395(5) Uani 1 1 d . . . . .
C26 C -0.00887(16) 0.84907(16) 0.10782(10) 0.0103(3) Uani 1 1 d . . . . .
C21 C 0.15035(16) 1.07059(16) 0.04911(10) 0.0111(3) Uani 1 1 d . . . . .
H21A H 0.2000 1.0817 -0.0032 0.013 Uiso 1 1 calc R U . . .
H21B H 0.0763 1.1376 0.0526 0.013 Uiso 1 1 calc R U . . .
C20 C 0.15280(16) 1.10431(15) 0.18552(11) 0.0109(3) Uani 1 1 d . . . . .
C8 C 0.01046(16) 0.89499(15) 0.43240(10) 0.0105(3) Uani 1 1 d . . . . .
O6 O 0.3401(2) 0.83307(15) 0.56048(13) 0.0454(6) Uani 1 1 d . . . . .
O3 O 0.16314(15) 0.43472(16) 0.32994(11) 0.0340(4) Uani 1 1 d . . . . .
C27 C 0.01587(16) 0.94956(15) 0.10161(10) 0.0101(3) Uani 1 1 d . . . . .
O1X O 0.62360(12) 0.91528(12) 0.48969(8) 0.0149(3) Uani 1 1 d . . . . .
N3X N 0.56243(15) 1.07027(14) 0.36514(10) 0.0129(3) Uani 1 1 d . . . . .
H1X3 H 0.597(2) 1.096(2) 0.3170(16) 0.019 Uiso 1 1 d . U . . .
H2X3 H 0.596(2) 1.079(2) 0.4039(15) 0.019 Uiso 1 1 d . U . . .
H3X3 H 0.488(2) 1.116(2) 0.3715(15) 0.019 Uiso 1 1 d . U . . .
N2X N 0.57542(15) 0.95274(13) 0.36932(10) 0.0133(3) Uani 1 1 d . . . . .
H1X2 H 0.580(2) 0.936(2) 0.3258(16) 0.016 Uiso 1 1 d . U . . .
C6X C 0.61455(16) 0.88069(16) 0.43317(11) 0.0119(3) Uani 1 1 d . . . . .
N1X N 0.72224(16) 0.52344(15) 0.42867(11) 0.0197(4) Uani 1 1 d . . . . .
H1X1 H 0.741(2) 0.449(2) 0.4264(16) 0.024 Uiso 1 1 d . U . . .
C5X C 0.68039(19) 0.59344(17) 0.36653(13) 0.0197(4) Uani 1 1 d . . . . .
H5X H 0.6767 0.5622 0.3234 0.024 Uiso 1 1 calc R U . . .
C3X C 0.64891(16) 0.75423(16) 0.42899(11) 0.0128(3) Uani 1 1 d . . . . .
C4X C 0.64267(18) 0.71102(17) 0.36505(12) 0.0174(4) Uani 1 1 d . . . . .
H4X H 0.6130 0.7615 0.3211 0.021 Uiso 1 1 calc R U . . .
C2X C 0.69308(19) 0.67881(17) 0.49257(12) 0.0182(4) Uani 1 1 d . . . . .
H2X H 0.6974 0.7075 0.5367 0.022 Uiso 1 1 calc R U . . .
C1X C 0.7304(2) 0.56210(18) 0.49083(12) 0.0214(4) Uani 1 1 d . . . . .
H1X H 0.7617 0.5095 0.5335 0.026 Uiso 1 1 calc R U . . .


_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
O1M C1M 1.426(10) . ?
O1M1 C1M1 1.37(3) . ?
O1Y C6Y 1.220(2) . ?
N1Y C1Y 1.334(3) . ?
N1Y C5Y 1.341(3) . ?
N3Y N2Y 1.424(2) . ?
N2Y C6Y 1.358(2) . ?
C3Y C2Y 1.389(3) . ?
C3Y C4Y 1.391(3) . ?
C3Y C6Y 1.506(3) . ?
C1Y C2Y 1.380(3) . ?
C5Y C4Y 1.375(3) . ?
C28 C1 1.519(2) . ?
C28 C26 1.520(2) . ?
S1 O2 1.4436(16) . ?
S1 O1 1.4647(15) . ?
S1 O3 1.4646(18) . ?
S1 C3 1.7750(19) . ?
S4 O14 1.4522(15) . ?
S4 O15 1.4546(14) . ?
S4 O13 1.4748(14) . ?
S4 C24 1.7684(18) . ?
S3 O11 1.4558(14) . ?
S3 O10 1.4623(15) . ?
S3 O9 1.4632(14) . ?
S3 C17 1.7640(19) . ?
S2 O7 1.447(2) . ?
S2 O6 1.4488(18) . ?
S2 O5 1.4659(17) . ?
S2 C10 1.7613(19) . ?
O12 C20 1.379(2) . ?
O4 C6 1.374(2) . ?
O8 C13 1.373(2) . ?
O16 C27 1.371(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.402(2) . ?
C18 C19 1.389(3) . ?
C18 C17 1.392(3) . ?
C2 C3 1.389(2) . ?
C25 C24 1.390(3) . ?
C25 C26 1.395(3) . ?
C23 C24 1.389(3) . ?
C23 C22 1.393(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.396(3) . ?
C17 C16 1.387(3) . ?
C7 C8 1.518(3) . ?
C7 C5 1.523(2) . ?
C6 C5 1.401(2) . ?
C16 C15 1.393(3) . ?
C11 C12 1.388(3) . ?
C11 C10 1.392(3) . ?
C9 C10 1.388(3) . ?
C9 C8 1.397(3) . ?
C12 C13 1.401(3) . ?
C12 C14 1.519(2) . ?
C15 C20 1.401(3) . ?
C15 C14 1.523(2) . ?
C22 C27 1.406(3) . ?
C22 C21 1.517(2) . ?
C13 C8 1.402(3) . ?
C19 C20 1.406(3) . ?
C19 C21 1.516(2) . ?
C26 C27 1.395(3) . ?
O1X C6X 1.220(2) . ?
N3X N2X 1.423(2) . ?
N2X C6X 1.359(2) . ?
C6X C3X 1.507(3) . ?
N1X C1X 1.337(3) . ?
N1X C5X 1.337(3) . ?
C5X C4X 1.379(3) . ?
C3X C4X 1.389(3) . ?
C3X C2X 1.391(3) . ?
C2X C1X 1.377(3) . ?

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
C1Y N1Y C5Y 122.23(19) . . ?
C6Y N2Y N3Y 115.79(16) . . ?
C2Y C3Y C4Y 119.79(18) . . ?
C2Y C3Y C6Y 123.31(17) . . ?
C4Y C3Y C6Y 116.88(17) . . ?
N1Y C1Y C2Y 120.49(19) . . ?
O1Y C6Y N2Y 123.11(18) . . ?
O1Y C6Y C3Y 121.87(17) . . ?
N2Y C6Y C3Y 115.00(16) . . ?
N1Y C5Y C4Y 119.88(19) . . ?
C1Y C2Y C3Y 118.49(18) . . ?
C5Y C4Y C3Y 119.12(19) . . ?
C1 C28 C26 110.28(14) . . ?
O2 S1 O1 112.55(10) . . ?
O2 S1 O3 113.73(11) . . ?
O1 S1 O3 112.09(10) . . ?
O2 S1 C3 107.96(9) . . ?
O1 S1 C3 105.52(9) . . ?
O3 S1 C3 104.21(10) . . ?
O14 S4 O15 113.24(9) . . ?
O14 S4 O13 112.72(8) . . ?
O15 S4 O13 110.26(9) . . ?
O14 S4 C24 106.74(9) . . ?
O15 S4 C24 106.55(8) . . ?
O13 S4 C24 106.86(8) . . ?
O11 S3 O10 112.70(9) . . ?
O11 S3 O9 112.35(8) . . ?
O10 S3 O9 111.70(8) . . ?
O11 S3 C17 107.17(9) . . ?
O10 S3 C17 106.00(9) . . ?
O9 S3 C17 106.39(8) . . ?
O7 S2 O6 113.35(14) . . ?
O7 S2 O5 110.85(10) . . ?
O6 S2 O5 112.21(12) . . ?
O7 S2 C10 107.53(11) . . ?
O6 S2 C10 106.74(10) . . ?
O5 S2 C10 105.67(9) . . ?
C2 C1 C6 117.60(16) . . ?
C2 C1 C28 118.49(16) . . ?
C6 C1 C28 123.76(16) . . ?
C19 C18 C17 120.16(17) . . ?
C3 C2 C1 121.10(17) . . ?
C24 C25 C26 120.12(17) . . ?
C24 C23 C22 120.69(17) . . ?
C3 C4 C5 119.83(17) . . ?
C16 C17 C18 120.36(17) . . ?
C16 C17 S3 119.34(14) . . ?
C18 C17 S3 120.22(14) . . ?
C8 C7 C5 113.12(15) . . ?
O4 C6 C5 115.54(16) . . ?
O4 C6 C1 122.47(16) . . ?
C5 C6 C1 121.99(17) . . ?
C17 C16 C15 121.13(17) . . ?
C12 C11 C10 120.01(17) . . ?
C10 C9 C8 120.59(17) . . ?
C11 C12 C13 118.78(17) . . ?
C11 C12 C14 120.73(17) . . ?
C13 C12 C14 120.42(16) . . ?
C2 C3 C4 120.52(17) . . ?
C2 C3 S1 119.76(14) . . ?
C4 C3 S1 119.59(14) . . ?
C4 C5 C6 118.87(16) . . ?
C4 C5 C7 120.04(16) . . ?
C6 C5 C7 121.09(16) . . ?
C16 C15 C20 117.89(16) . . ?
C16 C15 C14 118.78(16) . . ?
C20 C15 C14 123.14(16) . . ?
C23 C24 C25 120.52(17) . . ?
C23 C24 S4 119.04(14) . . ?
C25 C24 S4 120.29(14) . . ?
C23 C22 C27 118.15(17) . . ?
C23 C22 C21 119.37(16) . . ?
C27 C22 C21 122.46(16) . . ?
C9 C10 C11 120.79(17) . . ?
C9 C10 S2 119.86(14) . . ?
C11 C10 S2 119.36(14) . . ?
C12 C14 C15 109.90(14) . . ?
O8 C13 C12 116.15(16) . . ?
O8 C13 C8 121.87(16) . . ?
C12 C13 C8 121.95(17) . . ?
C18 C19 C20 118.80(17) . . ?
C18 C19 C21 119.68(16) . . ?
C20 C19 C21 121.45(16) . . ?
C25 C26 C27 118.85(17) . . ?
C25 C26 C28 120.54(17) . . ?
C27 C26 C28 120.52(16) . . ?
C19 C21 C22 111.63(14) . . ?
O12 C20 C15 121.41(16) . . ?
O12 C20 C19 116.92(16) . . ?
C15 C20 C19 121.66(17) . . ?
C9 C8 C13 117.87(17) . . ?
C9 C8 C7 119.39(16) . . ?
C13 C8 C7 122.74(16) . . ?
O16 C27 C26 116.69(16) . . ?
O16 C27 C22 121.65(16) . . ?
C26 C27 C22 121.65(16) . . ?
C6X N2X N3X 116.74(16) . . ?
O1X C6X N2X 122.58(17) . . ?
O1X C6X C3X 121.86(17) . . ?
N2X C6X C3X 115.55(16) . . ?
C1X N1X C5X 122.87(18) . . ?
N1X C5X C4X 120.0(2) . . ?
C4X C3X C2X 119.72(18) . . ?
C4X C3X C6X 123.77(17) . . ?
C2X C3X C6X 116.47(17) . . ?
C5X C4X C3X 118.72(19) . . ?
C1X C2X C3X 119.24(19) . . ?
N1X C1X C2X 119.48(19) . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_c4s_izo_acet
_database_code_depnum_ccdc_archive 'CCDC 1029532'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H59 N6 O27 S4'
_chemical_formula_weight         1220.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.2344(4)
_cell_length_b                   15.2501(3)
_cell_length_c                   17.8339(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.069(2)
_cell_angle_gamma                90
_cell_volume                     5260.72(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5331
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      71.87

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             2556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.511
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            9929
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.799
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4802
_reflns_number_gt                4302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1750P)²+11.8647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4802
_refine_ls_number_parameters     420
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.21842(12) 0.87799(15) 0.37717(13) 0.0363(5) Uani 1 1 d D . . . .
H1W1 H 0.192(2) 0.921(2) 0.360(3) 0.054 Uiso 1 1 d D U . . .
H2W1 H 0.236(2) 0.884(3) 0.4255(12) 0.054 Uiso 1 1 d D U . . .
O2W O 0.40776(14) 0.7834(2) 0.81019(16) 0.0557(7) Uani 1 1 d D . . . .
H1W2 H 0.4481(14) 0.771(4) 0.835(3) 0.084 Uiso 1 1 d D U . . .
H2W2 H 0.382(3) 0.774(4) 0.839(3) 0.084 Uiso 1 1 d D U . . .
O3W O 0.36230(16) 0.5202(2) 0.1733(2) 0.0648(8) Uani 1 1 d D . . . .
H1W3 H 0.396(2) 0.502(4) 0.159(4) 0.097 Uiso 1 1 d D U . . .
H2W3 H 0.339(3) 0.563(3) 0.149(3) 0.097 Uiso 1 1 d D U . . .
O4W O -0.02504(19) 1.0784(2) 0.6704(2) 0.0681(8) Uani 1 1 d D . . . .
H1W4 H -0.013(8) 1.097(8) 0.719(3) 0.102 Uiso 0.5 1 d D U P . .
H2W4 H -0.027(3) 1.132(2) 0.653(4) 0.102 Uiso 1 1 d D U . . .
C3A C 0.4972(8) 0.6749(9) 0.3275(7) 0.094(4) Uani 0.5 1 d . . P A -1
H3A1 H 0.5026 0.6125 0.3410 0.142 Uiso 0.5 1 calc R U P A -1
H3A2 H 0.4486 0.6918 0.3176 0.142 Uiso 0.5 1 calc R U P A -1
H3A3 H 0.5260 0.7097 0.3712 0.142 Uiso 0.5 1 calc R U P A -1
C1A C 0.5051(6) 0.7813(7) 0.2215(6) 0.073(3) Uani 0.5 1 d . . P A -1
H1A1 H 0.5374 0.8232 0.2549 0.110 Uiso 0.5 1 calc R U P A -1
H1A2 H 0.4576 0.7989 0.2170 0.110 Uiso 0.5 1 calc R U P A -1
H1A3 H 0.5119 0.7805 0.1692 0.110 Uiso 0.5 1 calc R U P A -1
O1A O 0.5537(4) 0.6403(5) 0.2302(4) 0.0682(17) Uani 0.5 1 d . . P A -1
C2A C 0.5184(3) 0.6910(5) 0.2573(6) 0.0463(19) Uani 0.5 1 d . . P A -1
S1 S 0.25069(4) 0.70905(5) 0.13463(4) 0.0320(2) Uani 1 1 d . . . . .
S2 S 0.43429(4) 0.73155(5) 0.52202(4) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.25957(12) 0.67112(14) 0.21223(13) 0.0367(5) Uani 1 1 d . . . . .
O2 O 0.17855(12) 0.72995(15) 0.09463(13) 0.0395(5) Uani 1 1 d . . . . .
O3 O 0.28251(13) 0.65591(14) 0.08668(14) 0.0406(5) Uani 1 1 d . . . . .
O4 O 0.40219(11) 1.04544(13) 0.19696(12) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.4346 1.0465 0.1765 0.046 Uiso 1 1 calc R U . . .
O5 O 0.47941(13) 0.66222(16) 0.50862(16) 0.0472(6) Uani 1 1 d . . . . .
O6 O 0.45449(12) 0.75764(17) 0.60529(14) 0.0430(6) Uani 1 1 d . . . . .
O7 O 0.36150(12) 0.71196(15) 0.49338(15) 0.0408(5) Uani 1 1 d . . . . .
O8 O 0.48756(11) 1.04172(14) 0.35149(13) 0.0342(5) Uani 1 1 d . . . . .
H8 H 0.4531 1.0541 0.3134 0.051 Uiso 1 1 calc R U . . .
C1 C 0.39591(15) 0.9561(2) 0.04961(16) 0.0303(6) Uani 1 1 d . . . . .
H1A H 0.3958 1.0210 0.0516 0.036 Uiso 1 1 calc R U . . .
H1B H 0.3666 0.9382 -0.0030 0.036 Uiso 1 1 calc R U . . .
C2 C 0.36389(15) 0.92089(19) 0.11096(17) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.32832(15) 0.84127(19) 0.09765(17) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.3256 0.8086 0.0515 0.036 Uiso 1 1 calc R U . . .
C4 C 0.29696(15) 0.80979(19) 0.15174(17) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.30024(15) 0.85664(19) 0.21962(17) 0.0304(6) Uani 1 1 d . . . . .
H5 H 0.2778 0.8345 0.2556 0.036 Uiso 1 1 calc R U . . .
C6 C 0.33592(15) 0.93525(18) 0.23532(16) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.36794(15) 0.96636(19) 0.18056(17) 0.0296(6) Uani 1 1 d . . . . .
C8 C 0.34566(15) 0.98017(19) 0.31390(17) 0.0302(6) Uani 1 1 d . . . . .
H8A H 0.3030 0.9744 0.3299 0.036 Uiso 1 1 calc R U . . .
H8B H 0.3548 1.0434 0.3092 0.036 Uiso 1 1 calc R U . . .
C9 C 0.40615(15) 0.93831(19) 0.37553(17) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.39478(15) 0.8655(2) 0.41677(17) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.3491 0.8444 0.4092 0.037 Uiso 1 1 calc R U . . .
C11 C 0.45029(16) 0.82355(19) 0.46910(17) 0.0304(6) Uani 1 1 d . . . . .
C12 C 0.51795(15) 0.8521(2) 0.48033(17) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.5554 0.8218 0.5156 0.037 Uiso 1 1 calc R U . . .
C13 C 0.53043(15) 0.92470(19) 0.43980(17) 0.0302(6) Uani 1 1 d . . . . .
C14 C 0.47373(16) 0.96779(18) 0.38826(17) 0.0299(6) Uani 1 1 d . . . . .
N1X N 0.09098(17) 1.0656(2) 0.57235(19) 0.0504(8) Uani 1 1 d . . . . .
H1X H 0.0549 1.1001 0.5657 0.060 Uiso 1 1 calc R U . . .
N2X N 0.27743(14) 0.83873(17) 0.65344(16) 0.0324(5) Uani 1 1 d . . . . .
H1N2 H 0.260(2) 0.837(3) 0.691(2) 0.039 Uiso 1 1 d . U . . .
N3X N 0.33359(14) 0.78193(18) 0.65705(18) 0.0323(6) Uani 1 1 d . . . . .
H1N3 H 0.352(2) 0.800(3) 0.625(3) 0.048 Uiso 1 1 d . U . . .
H2N3 H 0.355(2) 0.782(3) 0.705(3) 0.048 Uiso 1 1 d . U . . .
H3N3 H 0.317(2) 0.725(3) 0.645(3) 0.048 Uiso 1 1 d . U . . .
O1X O 0.28426(11) 0.89022(14) 0.53813(12) 0.0331(5) Uani 1 1 d . . . . .
C1X C 0.13362(18) 1.0787(2) 0.5285(2) 0.0418(7) Uani 1 1 d . . . . .
H1X1 H 0.1262 1.1264 0.4927 0.050 Uiso 1 1 calc R U . . .
C2X C 0.18811(17) 1.0226(2) 0.53572(19) 0.0363(7) Uani 1 1 d . . . . .
H2X H 0.2183 1.0307 0.5044 0.044 Uiso 1 1 calc R U . . .
C3X C 0.19883(16) 0.9542(2) 0.58884(18) 0.0339(6) Uani 1 1 d . . . . .
C4X C 0.1555(2) 0.9452(4) 0.6356(3) 0.0680(14) Uani 1 1 d . . . . .
H4X H 0.1631 0.9003 0.6741 0.082 Uiso 1 1 calc R U . . .
C5X C 0.1014(3) 1.0025(4) 0.6253(3) 0.0814(18) Uani 1 1 d . . . . .
H5X H 0.0710 0.9967 0.6567 0.098 Uiso 1 1 calc R U . . .
C6X C 0.25710(16) 0.89146(19) 0.59062(17) 0.0326(6) 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
C3A C2A 1.460(15) . ?
C1A C2A 1.508(12) . ?
O1A C2A 1.243(10) . ?
S1 O3 1.458(2) . ?
S1 O2 1.459(2) . ?
S1 O1 1.461(2) . ?
S1 C4 1.778(3) . ?
S2 O7 1.441(2) . ?
S2 O5 1.462(3) . ?
S2 O6 1.475(3) . ?
S2 C11 1.773(3) . ?
O4 C7 1.379(4) . ?
O8 C14 1.374(4) . ?
C1 C2 1.524(4) . ?
C1 C13 1.524(4) 2_655 ?
C2 C3 1.396(4) . ?
C2 C7 1.403(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.404(4) . ?
C6 C8 1.520(4) . ?
C8 C9 1.524(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.405(4) . ?
C13 C1 1.524(4) 2_655 ?
N1X C5X 1.322(6) . ?
N1X C1X 1.338(5) . ?
N2X C6X 1.342(4) . ?
N2X N3X 1.415(4) . ?
O1X C6X 1.217(4) . ?
C1X C2X 1.371(5) . ?
C2X C3X 1.383(5) . ?
C3X C4X 1.384(5) . ?
C3X C6X 1.511(4) . ?
C4X C5X 1.369(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
O1A C2A C3A 125.3(9) . . ?
O1A C2A C1A 117.0(9) . . ?
C3A C2A C1A 117.1(9) . . ?
O3 S1 O2 112.66(15) . . ?
O3 S1 O1 112.50(14) . . ?
O2 S1 O1 112.13(14) . . ?
O3 S1 C4 106.25(14) . . ?
O2 S1 C4 107.21(14) . . ?
O1 S1 C4 105.50(13) . . ?
O7 S2 O5 114.48(15) . . ?
O7 S2 O6 111.42(14) . . ?
O5 S2 O6 110.97(15) . . ?
O7 S2 C11 107.62(14) . . ?
O5 S2 C11 105.37(14) . . ?
O6 S2 C11 106.41(14) . . ?
C2 C1 C13 114.0(2) . 2_655 ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C7 C2 C1 122.3(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 S1 120.3(2) . . ?
C5 C4 S1 118.8(2) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 C8 119.7(3) . . ?
C7 C6 C8 121.9(3) . . ?
O4 C7 C2 121.0(3) . . ?
O4 C7 C6 117.0(3) . . ?
C2 C7 C6 122.0(3) . . ?
C6 C8 C9 109.6(2) . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C8 121.6(3) . . ?
C9 C10 C11 119.9(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 S2 119.0(2) . . ?
C12 C11 S2 119.7(2) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C1 120.5(3) . 2_655 ?
C14 C13 C1 121.0(3) . 2_655 ?
O8 C14 C9 121.0(3) . . ?
O8 C14 C13 117.0(3) . . ?
C9 C14 C13 122.0(3) . . ?
C5X N1X C1X 122.0(3) . . ?
C6X N2X N3X 116.7(3) . . ?
N1X C1X C2X 119.4(3) . . ?
C1X C2X C3X 119.7(3) . . ?
C2X C3X C4X 119.2(3) . . ?
C2X C3X C6X 117.2(3) . . ?
C4X C3X C6X 123.6(3) . . ?
C5X C4X C3X 118.6(4) . . ?
N1X C5X C4X 121.0(4) . . ?
O1X C6X N2X 122.4(3) . . ?
O1X C6X C3X 121.3(3) . . ?
N2X C6X C3X 116.3(3) . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-3

