# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_151105TT
_audit_block_doi                 10.5517/ccdc.csd.cc1p10d4
_database_code_depnum_ccdc_archive 'CCDC 1550105'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7CP04402J 2017
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H22 N2 O6 S2'
_chemical_formula_moiety         'C28 H22 N2 O6 S2'
_chemical_formula_weight         546.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.13783(15)
_cell_length_b                   11.6634(2)
_cell_length_c                   13.4980(3)
_cell_angle_alpha                93.4739(9)
_cell_angle_beta                 96.7310(10)
_cell_angle_gamma                103.8825(11)
_cell_volume                     1229.92(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5047
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568.00
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.931

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14160
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_theta_max         68.184
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4398
_reflns_number_gt                2730
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2066
_refine_ls_wR_factor_gt          0.1761
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     351
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 1.15566(14) 0.65259(9) 0.80950(8) 0.0334(3) Uani 1 2 d . . .
S11 S 0.92200(14) 0.87920(9) 0.29724(8) 0.0331(3) Uani 1 2 d . . .
O1 O 0.7920(4) 0.8947(2) 0.2212(2) 0.0351(7) Uani 1 2 d . . .
O4 O 1.3039(4) 0.7387(2) 0.7918(2) 0.0361(7) Uani 1 2 d . . .
O5 O 0.8224(4) 0.3897(2) 0.6424(2) 0.0364(7) Uani 1 2 d . . .
O6 O 1.0132(4) 0.9776(3) 0.3667(2) 0.0389(8) Uani 1 2 d . . .
O7 O 1.1727(4) 0.5617(3) 0.8730(2) 0.0365(7) Uani 1 2 d . . .
O21 O 0.6009(4) 0.5732(2) 0.3111(2) 0.0371(7) Uani 1 2 d . . .
N3 N 0.8185(5) 0.7740(3) 0.3579(3) 0.0324(9) Uani 1 2 d . . .
N13 N 1.0584(5) 0.5794(3) 0.7025(2) 0.0302(8) Uani 1 2 d . . .
C9 C 0.8027(5) 0.6073(3) 0.4608(3) 0.0289(9) Uani 1 2 d . . .
C10 C 0.5733(5) 0.4119(3) 0.4084(3) 0.0288(9) Uani 1 2 d . . .
C12 C 0.8587(5) 0.5579(4) 0.5481(3) 0.0278(9) Uani 1 2 d . . .
C14 C 0.6294(5) 0.3654(4) 0.4959(3) 0.0290(9) Uani 1 2 d . . .
C15 C 1.0150(5) 0.7907(4) 0.5134(3) 0.0325(10) Uani 1 2 d . . .
C16 C 1.0733(5) 0.7442(4) 0.5969(3) 0.0308(10) Uani 1 2 d . . .
C17 C 0.6564(5) 0.5331(4) 0.3873(3) 0.0268(9) Uani 1 2 d . . .
C18 C 0.8825(5) 0.7233(4) 0.4425(3) 0.0303(10) Uani 1 2 d . . .
C19 C 1.0120(6) 0.7284(4) 0.8529(3) 0.0323(10) Uani 1 2 d . . .
C20 C 0.7744(5) 0.4360(3) 0.5682(3) 0.0267(9) Uani 1 2 d . . .
C22 C 1.3593(6) 0.8257(4) 0.2172(3) 0.0346(10) Uani 1 2 d . . .
C23 C 0.9968(5) 0.6292(4) 0.6168(3) 0.0286(9) Uani 1 2 d . . .
C24 C 1.0697(5) 0.8221(4) 0.2396(3) 0.0301(9) Uani 1 2 d . . .
C25 C 0.8600(6) 0.6643(4) 0.8816(3) 0.0324(10) Uani 1 2 d . . .
C26 C 1.3037(6) 0.7267(4) 0.1476(3) 0.0353(11) Uani 1 2 d . . .
C27 C 0.3588(6) 0.2302(4) 0.3603(3) 0.0355(10) Uani 1 2 d . . .
C28 C 0.4111(6) 0.1845(4) 0.4477(3) 0.0343(10) Uani 1 2 d . . .
C29 C 0.6549(6) 0.9125(4) 0.9545(3) 0.0406(11) Uani 1 2 d . . .
C30 C 1.1281(5) 0.6792(4) 0.1214(3) 0.0315(10) Uani 1 2 d . . .
C31 C 0.5453(5) 0.2515(4) 0.5152(3) 0.0332(10) Uani 1 2 d . . .
C32 C 1.0101(6) 0.7248(4) 0.1664(3) 0.0327(10) Uani 1 2 d . . .
C33 C 1.2439(6) 0.8724(4) 0.2633(3) 0.0331(10) Uani 1 2 d . . .
C34 C 0.7462(6) 0.7243(4) 0.9151(3) 0.0341(10) Uani 1 2 d . . .
C35 C 1.0489(6) 0.8512(4) 0.8571(3) 0.0341(10) Uani 1 2 d . . .
C36 C 0.9334(6) 0.9095(4) 0.8912(3) 0.0321(10) Uani 1 2 d . . .
C37 C 0.7807(6) 0.8479(4) 0.9194(3) 0.0333(10) Uani 1 2 d . . .
C38 C 1.4295(6) 0.6695(4) 0.1025(3) 0.0416(11) Uani 1 2 d . . .
C39 C 0.4397(5) 0.3433(4) 0.3403(3) 0.0315(10) Uani 1 2 d . . .
H15 H 1.06544 0.87063 0.50314 0.0390 Uiso 1 2 calc R . .
H16 H 1.16731 0.79081 0.64198 0.0370 Uiso 1 2 calc R . .
H22 H 1.47807 0.86161 0.23313 0.0415 Uiso 1 2 calc R . .
H25 H 0.83454 0.58013 0.87829 0.0388 Uiso 1 2 calc R . .
H27 H 0.26689 0.18353 0.31379 0.0426 Uiso 1 2 calc R . .
H28 H 0.35443 0.10695 0.46115 0.0411 Uiso 1 2 calc R . .
H29A H 0.55514 0.85489 0.97114 0.0487 Uiso 1 2 calc R . .
H29B H 0.70935 0.96661 1.01397 0.0487 Uiso 1 2 calc R . .
H29C H 0.61846 0.958 0.90107 0.0487 Uiso 1 2 calc R . .
H30 H 1.08877 0.6141 0.07161 0.0378 Uiso 1 2 calc R . .
H31 H 0.58056 0.22 0.57508 0.0399 Uiso 1 2 calc R . .
H32 H 0.89105 0.69114 0.14831 0.0392 Uiso 1 2 calc R . .
H33 H 1.28381 0.93919 0.31148 0.0397 Uiso 1 2 calc R . .
H34 H 0.64316 0.68075 0.93542 0.0409 Uiso 1 2 calc R . .
H35 H 1.15187 0.89494 0.8368 0.0409 Uiso 1 2 calc R . .
H36 H 0.95973 0.99364 0.89524 0.0385 Uiso 1 2 calc R . .
H38A H 1.36708 0.60152 0.05545 0.0499 Uiso 1 2 calc R . .
H38B H 1.50333 0.72743 0.06687 0.0499 Uiso 1 2 calc R . .
H38C H 1.49959 0.64263 0.15588 0.0499 Uiso 1 2 calc R . .
H39 H 0.40391 0.37394 0.28015 0.0378 Uiso 1 2 calc R . .
H3 H 0.73342 0.71926 0.32298 0.0849 Uiso 1 2 calc R . .
H13 H 0.99399 0.512 0.70442 0.0437 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S2 O4 1.427(3) yes . .
S2 O7 1.426(3) yes . .
S2 N13 1.644(3) yes . .
S2 C19 1.756(5) yes . .
S11 O1 1.437(3) yes . .
S11 O6 1.430(3) yes . .
S11 N3 1.635(4) yes . .
S11 C24 1.742(5) yes . .
O5 C20 1.233(5) yes . .
O21 C17 1.237(5) yes . .
N3 C18 1.419(6) yes . .
N13 C23 1.418(5) yes . .
C9 C12 1.418(6) yes . .
C9 C17 1.508(5) yes . .
C9 C18 1.403(6) yes . .
C10 C14 1.403(6) yes . .
C10 C17 1.474(5) yes . .
C10 C39 1.387(5) yes . .
C12 C20 1.480(5) yes . .
C12 C23 1.424(5) yes . .
C14 C20 1.480(5) yes . .
C14 C31 1.396(6) yes . .
C15 C16 1.365(6) yes . .
C15 C18 1.399(5) yes . .
C16 C23 1.394(6) yes . .
C19 C25 1.394(6) yes . .
C19 C35 1.388(6) yes . .
C22 C26 1.392(6) yes . .
C22 C33 1.381(7) yes . .
C24 C32 1.409(5) yes . .
C24 C33 1.388(6) yes . .
C25 C34 1.387(7) yes . .
C26 C30 1.397(6) yes . .
C26 C38 1.513(7) yes . .
C27 C28 1.388(6) yes . .
C27 C39 1.383(6) yes . .
C28 C31 1.380(5) yes . .
C29 C37 1.510(7) yes . .
C30 C32 1.385(7) yes . .
C34 C37 1.397(6) yes . .
C35 C36 1.387(7) yes . .
C36 C37 1.387(6) yes . .
N3 H3 0.885 no . .
N13 H13 0.837 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C22 H22 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O4 S2 O7 119.93(18) yes . . .
O4 S2 N13 109.21(18) yes . . .
O4 S2 C19 108.00(19) yes . . .
O7 S2 N13 103.86(18) yes . . .
O7 S2 C19 109.2(2) yes . . .
N13 S2 C19 105.8(2) yes . . .
O1 S11 O6 119.58(18) yes . . .
O1 S11 N3 103.04(18) yes . . .
O1 S11 C24 108.63(19) yes . . .
O6 S11 N3 109.54(18) yes . . .
O6 S11 C24 108.41(18) yes . . .
N3 S11 C24 106.9(2) yes . . .
S11 N3 C18 128.1(3) yes . . .
S2 N13 C23 126.2(3) yes . . .
C12 C9 C17 119.1(3) yes . . .
C12 C9 C18 120.6(3) yes . . .
C17 C9 C18 120.3(4) yes . . .
C14 C10 C17 120.5(3) yes . . .
C14 C10 C39 120.0(4) yes . . .
C17 C10 C39 119.4(4) yes . . .
C9 C12 C20 120.9(3) yes . . .
C9 C12 C23 118.4(3) yes . . .
C20 C12 C23 120.7(4) yes . . .
C10 C14 C20 120.9(3) yes . . .
C10 C14 C31 119.3(3) yes . . .
C20 C14 C31 119.8(4) yes . . .
C16 C15 C18 121.5(4) yes . . .
C15 C16 C23 120.8(3) yes . . .
O21 C17 C9 121.4(3) yes . . .
O21 C17 C10 119.2(3) yes . . .
C9 C17 C10 119.4(3) yes . . .
N3 C18 C9 120.0(3) yes . . .
N3 C18 C15 121.0(4) yes . . .
C9 C18 C15 118.8(4) yes . . .
S2 C19 C25 119.6(3) yes . . .
S2 C19 C35 120.0(3) yes . . .
C25 C19 C35 120.4(4) yes . . .
O5 C20 C12 122.5(3) yes . . .
O5 C20 C14 118.4(3) yes . . .
C12 C20 C14 119.1(3) yes . . .
C26 C22 C33 120.9(4) yes . . .
N13 C23 C12 119.0(3) yes . . .
N13 C23 C16 121.2(3) yes . . .
C12 C23 C16 119.8(4) yes . . .
S11 C24 C32 119.0(3) yes . . .
S11 C24 C33 121.0(3) yes . . .
C32 C24 C33 120.0(4) yes . . .
C19 C25 C34 119.4(4) yes . . .
C22 C26 C30 118.5(4) yes . . .
C22 C26 C38 121.2(4) yes . . .
C30 C26 C38 120.3(4) yes . . .
C28 C27 C39 120.4(3) yes . . .
C27 C28 C31 120.1(4) yes . . .
C26 C30 C32 121.5(4) yes . . .
C14 C31 C28 120.3(4) yes . . .
C24 C32 C30 118.8(4) yes . . .
C22 C33 C24 120.2(4) yes . . .
C25 C34 C37 121.0(4) yes . . .
C19 C35 C36 119.2(4) yes . . .
C35 C36 C37 121.7(4) yes . . .
C29 C37 C34 120.7(4) yes . . .
C29 C37 C36 121.0(4) yes . . .
C34 C37 C36 118.3(4) yes . . .
C10 C39 C27 119.9(4) yes . . .
S11 N3 H3 117.336 no . . .
C18 N3 H3 108.141 no . . .
S2 N13 H13 117.597 no . . .
C23 N13 H13 108.214 no . . .
C16 C15 H15 119.253 no . . .
C18 C15 H15 119.243 no . . .
C15 C16 H16 119.599 no . . .
C23 C16 H16 119.592 no . . .
C26 C22 H22 119.570 no . . .
C33 C22 H22 119.579 no . . .
C19 C25 H25 120.279 no . . .
C34 C25 H25 120.280 no . . .
C28 C27 H27 119.795 no . . .
C39 C27 H27 119.801 no . . .
C27 C28 H28 119.956 no . . .
C31 C28 H28 119.956 no . . .
C37 C29 H29A 109.474 no . . .
C37 C29 H29B 109.468 no . . .
C37 C29 H29C 109.470 no . . .
H29A C29 H29B 109.476 no . . .
H29A C29 H29C 109.471 no . . .
H29B C29 H29C 109.469 no . . .
C26 C30 H30 119.233 no . . .
C32 C30 H30 119.231 no . . .
C14 C31 H31 119.864 no . . .
C28 C31 H31 119.866 no . . .
C24 C32 H32 120.606 no . . .
C30 C32 H32 120.611 no . . .
C22 C33 H33 119.886 no . . .
C24 C33 H33 119.892 no . . .
C25 C34 H34 119.491 no . . .
C37 C34 H34 119.479 no . . .
C19 C35 H35 120.414 no . . .
C36 C35 H35 120.407 no . . .
C35 C36 H36 119.162 no . . .
C37 C36 H36 119.168 no . . .
C26 C38 H38A 109.473 no . . .
C26 C38 H38B 109.471 no . . .
C26 C38 H38C 109.474 no . . .
H38A C38 H38B 109.471 no . . .
H38A C38 H38C 109.467 no . . .
H38B C38 H38C 109.471 no . . .
C10 C39 H39 120.047 no . . .
C27 C39 H39 120.042 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 S2 N13 C23 -57.4(4) no . . . .
O4 S2 C19 C25 -176.2(2) no . . . .
O4 S2 C19 C35 4.8(3) no . . . .
O7 S2 N13 C23 173.5(3) no . . . .
O7 S2 C19 C25 -44.3(3) no . . . .
O7 S2 C19 C35 136.7(3) no . . . .
N13 S2 C19 C25 66.9(3) no . . . .
N13 S2 C19 C35 -112.1(3) no . . . .
C19 S2 N13 C23 58.6(3) no . . . .
O1 S11 N3 C18 -178.8(3) no . . . .
O1 S11 C24 C32 -47.7(3) no . . . .
O1 S11 C24 C33 131.0(3) no . . . .
O6 S11 N3 C18 -50.5(4) no . . . .
O6 S11 C24 C32 -179.1(3) no . . . .
O6 S11 C24 C33 -0.4(4) no . . . .
N3 S11 C24 C32 62.9(3) no . . . .
N3 S11 C24 C33 -118.4(3) no . . . .
C24 S11 N3 C18 66.8(4) no . . . .
S11 N3 C18 C9 -154.4(3) no . . . .
S11 N3 C18 C15 31.4(6) no . . . .
S2 N13 C23 C12 -154.0(3) no . . . .
S2 N13 C23 C16 28.7(6) no . . . .
C12 C9 C17 O21 178.5(4) no . . . .
C12 C9 C17 C10 0.9(6) no . . . .
C17 C9 C12 C20 -0.8(6) no . . . .
C17 C9 C12 C23 -179.9(3) no . . . .
C12 C9 C18 N3 -176.3(4) no . . . .
C12 C9 C18 C15 -1.9(6) no . . . .
C18 C9 C12 C20 179.6(4) no . . . .
C18 C9 C12 C23 0.5(6) no . . . .
C17 C9 C18 N3 4.1(6) no . . . .
C17 C9 C18 C15 178.4(4) no . . . .
C18 C9 C17 O21 -1.8(6) no . . . .
C18 C9 C17 C10 -179.4(4) no . . . .
C14 C10 C17 O21 -177.8(4) no . . . .
C14 C10 C17 C9 -0.1(6) no . . . .
C17 C10 C14 C20 -0.8(6) no . . . .
C17 C10 C14 C31 178.3(4) no . . . .
C14 C10 C39 C27 1.9(7) no . . . .
C39 C10 C14 C20 178.5(4) no . . . .
C39 C10 C14 C31 -2.4(6) no . . . .
C17 C10 C39 C27 -178.8(4) no . . . .
C39 C10 C17 O21 2.9(6) no . . . .
C39 C10 C17 C9 -179.4(4) no . . . .
C9 C12 C20 O5 178.5(4) no . . . .
C9 C12 C20 C14 -0.1(6) no . . . .
C9 C12 C23 N13 -177.6(4) no . . . .
C9 C12 C23 C16 -0.3(6) no . . . .
C20 C12 C23 N13 3.3(6) no . . . .
C20 C12 C23 C16 -179.4(4) no . . . .
C23 C12 C20 O5 -2.4(7) no . . . .
C23 C12 C20 C14 179.0(4) no . . . .
C10 C14 C20 O5 -177.7(4) no . . . .
C10 C14 C20 C12 1.0(6) no . . . .
C10 C14 C31 C28 1.6(7) no . . . .
C20 C14 C31 C28 -179.3(4) no . . . .
C31 C14 C20 O5 3.2(6) no . . . .
C31 C14 C20 C12 -178.1(4) no . . . .
C16 C15 C18 N3 177.6(4) no . . . .
C16 C15 C18 C9 3.3(7) no . . . .
C18 C15 C16 C23 -3.2(7) no . . . .
C15 C16 C23 N13 178.9(4) no . . . .
C15 C16 C23 C12 1.6(7) no . . . .
S2 C19 C25 C34 -179.5(2) no . . . .
S2 C19 C35 C36 179.7(2) no . . . .
C25 C19 C35 C36 0.7(5) no . . . .
C35 C19 C25 C34 -0.5(5) no . . . .
C26 C22 C33 C24 -1.1(6) no . . . .
C33 C22 C26 C30 3.3(6) no . . . .
C33 C22 C26 C38 -175.4(4) no . . . .
S11 C24 C32 C30 -179.5(3) no . . . .
S11 C24 C33 C22 179.7(3) no . . . .
C32 C24 C33 C22 -1.5(6) no . . . .
C33 C24 C32 C30 1.8(6) no . . . .
C19 C25 C34 C37 0.7(5) no . . . .
C22 C26 C30 C32 -3.1(6) no . . . .
C38 C26 C30 C32 175.7(4) no . . . .
C28 C27 C39 C10 -0.4(7) no . . . .
C39 C27 C28 C31 -0.4(7) no . . . .
C27 C28 C31 C14 -0.1(7) no . . . .
C26 C30 C32 C24 0.6(6) no . . . .
C25 C34 C37 C29 179.1(3) no . . . .
C25 C34 C37 C36 -1.2(5) no . . . .
C19 C35 C36 C37 -1.2(5) no . . . .
C35 C36 C37 C29 -178.8(3) no . . . .
C35 C36 C37 C34 1.5(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S2 C16 3.177(4) no . .
S11 C15 3.220(4) no . .
O1 C32 3.072(6) no . .
O4 C16 3.060(5) no . .
O4 C23 3.190(4) no . .
O4 C35 2.898(6) no . .
O5 N13 2.572(4) no . .
O5 C23 2.874(5) no . .
O5 C31 2.765(4) no . .
O6 C15 3.034(5) no . .
O6 C18 3.176(5) no . .
O6 C33 2.913(6) no . .
O7 C25 3.071(6) no . .
O21 N3 2.566(4) no . .
O21 C18 2.865(4) no . .
O21 C39 2.762(5) no . .
N3 C17 2.875(5) no . .
N3 C32 3.261(6) no . .
N13 C20 2.866(5) no . .
N13 C25 3.291(6) no . .
C9 C14 2.929(5) no . .
C9 C16 2.790(5) no . .
C10 C12 2.922(5) no . .
C10 C28 2.778(6) no . .
C12 C15 2.800(6) no . .
C14 C27 2.780(5) no . .
C16 C19 3.559(6) no . .
C17 C20 2.912(6) no . .
C18 C23 2.810(6) no . .
C18 C24 3.416(6) no . .
C19 C23 3.302(5) no . .
C19 C37 2.793(7) no . .
C22 C32 2.787(6) no . .
C24 C26 2.794(7) no . .
C25 C36 2.770(6) no . .
C30 C33 2.769(5) no . .
C31 C39 2.780(6) no . .
C34 C35 2.778(6) no . .
O1 C22 3.412(5) no . 1_455
O1 C35 3.230(5) no . 2_776
O1 C36 3.358(5) no . 2_776
O1 C38 3.582(5) no . 1_455
O4 C10 3.505(5) no . 2_766
O4 C27 3.579(5) no . 2_766
O4 C29 3.507(5) no . 1_655
O4 C39 3.174(5) no . 2_766
O5 C9 3.493(5) no . 2_766
O5 C15 3.472(5) no . 2_766
O5 C18 3.286(6) no . 2_766
O5 C22 3.397(5) no . 2_766
O5 C24 3.256(5) no . 2_766
O5 C26 3.378(5) no . 2_766
O5 C30 3.337(5) no . 2_766
O5 C32 3.281(5) no . 2_766
O5 C33 3.331(5) no . 2_766
O6 C15 3.136(5) no . 2_776
O6 C16 3.500(5) no . 2_776
O6 C27 3.565(5) no . 1_665
O6 C28 3.550(5) no . 1_665
O7 C30 3.265(5) no . 2_766
O7 C32 3.298(5) no . 2_766
O7 C38 3.506(5) no . 1_556
O21 C14 3.518(5) no . 2_666
O21 C31 3.512(5) no . 2_666
O21 C38 3.369(5) no . 1_455
N3 C28 3.470(6) no . 2_666
N3 C31 3.552(6) no . 2_666
N13 C9 3.472(6) no . 2_766
N13 C10 3.487(6) no . 2_766
N13 C17 3.241(6) no . 2_766
C9 O5 3.493(5) no . 2_766
C9 N13 3.472(6) no . 2_766
C9 C27 3.541(6) no . 2_666
C9 C28 3.552(7) no . 2_666
C10 O4 3.505(5) no . 2_766
C10 N13 3.487(6) no . 2_766
C12 C12 3.283(6) no . 2_766
C12 C20 3.520(6) no . 2_766
C12 C23 3.515(6) no . 2_766
C12 C39 3.389(6) no . 2_666
C14 O21 3.518(5) no . 2_666
C14 C16 3.324(7) no . 2_766
C14 C17 3.355(6) no . 2_666
C14 C23 3.546(6) no . 2_766
C15 O5 3.472(5) no . 2_766
C15 O6 3.136(5) no . 2_776
C16 O6 3.500(5) no . 2_776
C16 C14 3.324(7) no . 2_766
C16 C20 3.500(6) no . 2_766
C16 C31 3.600(6) no . 2_766
C17 N13 3.241(6) no . 2_766
C17 C14 3.355(6) no . 2_666
C17 C31 3.581(6) no . 2_666
C18 O5 3.286(6) no . 2_766
C18 C27 3.578(6) no . 2_666
C18 C28 3.306(7) no . 2_666
C20 C12 3.520(6) no . 2_766
C20 C16 3.500(6) no . 2_766
C20 C23 3.438(6) no . 2_766
C22 O1 3.412(5) no . 1_655
C22 O5 3.397(5) no . 2_766
C23 C12 3.515(6) no . 2_766
C23 C14 3.546(6) no . 2_766
C23 C20 3.438(6) no . 2_766
C24 O5 3.256(5) no . 2_766
C26 O5 3.378(5) no . 2_766
C27 O4 3.579(5) no . 2_766
C27 O6 3.565(5) no . 1_445
C27 C9 3.541(6) no . 2_666
C27 C18 3.578(6) no . 2_666
C28 O6 3.550(5) no . 1_445
C28 N3 3.470(6) no . 2_666
C28 C9 3.552(7) no . 2_666
C28 C18 3.306(7) no . 2_666
C29 O4 3.507(5) no . 1_455
C30 O5 3.337(5) no . 2_766
C30 O7 3.265(5) no . 2_766
C31 O21 3.512(5) no . 2_666
C31 N3 3.552(6) no . 2_666
C31 C16 3.600(6) no . 2_766
C31 C17 3.581(6) no . 2_666
C32 O5 3.281(5) no . 2_766
C32 O7 3.298(5) no . 2_766
C33 O5 3.331(5) no . 2_766
C34 C39 3.560(5) no . 2_666
C35 O1 3.230(5) no . 2_776
C36 O1 3.358(5) no . 2_776
C36 C36 3.416(5) no . 2_777
C38 O1 3.582(5) no . 1_655
C38 O7 3.506(5) no . 1_554
C38 O21 3.369(5) no . 1_655
C39 O4 3.174(5) no . 2_766
C39 C12 3.389(6) no . 2_666
C39 C34 3.560(5) no . 2_666
S2 H16 2.8530 no . .
S2 H25 2.8301 no . .
S2 H35 2.8363 no . .
S11 H15 2.9027 no . .
S11 H32 2.8280 no . .
S11 H33 2.8387 no . .
O1 H32 2.8417 no . .
O1 H3 2.5150 no . .
O4 H16 2.3746 no . .
O4 H35 2.5185 no . .
O4 H13 3.2355 no . .
O5 H31 2.4723 no . .
O5 H13 1.8192 no . .
O6 H15 2.3407 no . .
O6 H33 2.5344 no . .
O6 H3 3.2843 no . .
O7 H25 2.8197 no . .
O7 H13 2.5082 no . .
O21 H32 3.5098 no . .
O21 H39 2.4664 no . .
O21 H3 1.7708 no . .
N3 H15 2.6223 no . .
N3 H32 3.1012 no . .
N13 H16 2.6267 no . .
N13 H25 3.1576 no . .
C9 H15 3.2683 no . .
C9 H3 2.4257 no . .
C10 H27 3.2555 no . .
C10 H31 3.2740 no . .
C12 H16 3.2944 no . .
C12 H13 2.4140 no . .
C14 H28 3.2650 no . .
C14 H39 3.2752 no . .
C15 H3 3.1609 no . .
C16 H35 3.5034 no . .
C16 H13 3.1169 no . .
C17 H39 2.6282 no . .
C17 H3 2.3586 no . .
C18 H16 3.2633 no . .
C19 H16 3.2997 no . .
C19 H34 3.2585 no . .
C19 H36 3.2488 no . .
C19 H13 3.0901 no . .
C20 H31 2.6455 no . .
C20 H13 2.3728 no . .
C22 H30 3.2541 no . .
C22 H38A 3.3209 no . .
C22 H38B 2.7796 no . .
C22 H38C 2.7796 no . .
C23 H15 3.2507 no . .
C24 H15 3.5740 no . .
C24 H22 3.2557 no . .
C24 H30 3.2625 no . .
C24 H3 3.0833 no . .
C25 H35 3.2734 no . .
C25 H13 3.3302 no . .
C26 H32 3.2846 no . .
C26 H33 3.2670 no . .
C27 H31 3.2553 no . .
C28 H39 3.2619 no . .
C29 H34 2.6775 no . .
C29 H36 2.6684 no . .
C30 H22 3.2569 no . .
C30 H38A 2.5593 no . .
C30 H38B 3.1521 no . .
C30 H38C 3.1385 no . .
C31 H27 3.2536 no . .
C32 H33 3.2801 no . .
C32 H3 3.2558 no . .
C33 H32 3.2815 no . .
C34 H29A 2.5652 no . .
C34 H29B 3.1463 no . .
C34 H29C 3.1496 no . .
C34 H36 3.2482 no . .
C35 H16 3.2540 no . .
C35 H25 3.2717 no . .
C36 H29A 3.3121 no . .
C36 H29B 2.7705 no . .
C36 H29C 2.7706 no . .
C36 H34 3.2486 no . .
C37 H25 3.2801 no . .
C37 H35 3.2769 no . .
C38 H22 2.6866 no . .
C38 H30 2.6676 no . .
C39 H28 3.2607 no . .
H15 H16 2.2986 no . .
H15 H33 3.3371 no . .
H15 H3 3.4614 no . .
H16 H35 2.8583 no . .
H16 H13 3.4182 no . .
H22 H33 2.3235 no . .
H22 H38B 2.7138 no . .
H22 H38C 2.7524 no . .
H25 H34 2.3338 no . .
H25 H13 2.9674 no . .
H27 H28 2.3345 no . .
H27 H39 2.3311 no . .
H28 H31 2.3273 no . .
H29A H34 2.3518 no . .
H29A H36 3.5977 no . .
H29B H34 3.3326 no . .
H29B H36 2.7088 no . .
H29C H34 3.3442 no . .
H29C H36 2.7190 no . .
H30 H32 2.3323 no . .
H30 H38A 2.3388 no . .
H30 H38B 3.3247 no . .
H30 H38C 3.3332 no . .
H32 H3 2.8511 no . .
H35 H36 2.3313 no . .
S11 H22 3.5682 no . 1_455
S11 H35 3.4142 no . 2_776
S11 H36 3.2007 no . 2_776
O1 H22 2.5161 no . 1_455
O1 H29B 3.0161 no . 1_554
O1 H35 2.5734 no . 2_776
O1 H36 2.8251 no . 2_776
O1 H38B 3.1345 no . 1_455
O1 H38C 3.3043 no . 1_455
O4 H29A 2.9984 no . 1_655
O4 H29C 3.2842 no . 1_655
O4 H34 3.4116 no . 1_655
O4 H39 3.1953 no . 2_766
O6 H15 2.6573 no . 2_776
O6 H16 3.3720 no . 2_776
O6 H27 2.9523 no . 1_665
O6 H28 2.9224 no . 1_665
O6 H35 3.4852 no . 2_776
O6 H36 3.5988 no . 2_776
O7 H30 2.9076 no . 1_556
O7 H30 2.7843 no . 2_766
O7 H32 2.8591 no . 2_766
O7 H38A 2.7159 no . 1_556
O21 H31 3.4858 no . 2_666
O21 H38C 2.4176 no . 1_455
N3 H22 3.4682 no . 1_455
N3 H28 3.3480 no . 2_666
N3 H31 3.4871 no . 2_666
N3 H38C 3.5273 no . 1_455
C9 H13 3.3527 no . 2_766
C12 H39 3.5112 no . 2_666
C14 H16 3.3577 no . 2_766
C15 H27 3.5064 no . 2_666
C15 H28 3.5348 no . 2_666
C16 H27 3.4073 no . 2_666
C17 H13 3.3716 no . 2_766
C18 H28 3.3819 no . 2_666
C19 H27 3.3874 no . 2_666
C19 H30 3.3650 no . 1_556
C19 H39 3.5334 no . 2_666
C20 H39 3.5915 no . 2_666
C22 H29C 3.0465 no . 2_776
C22 H31 2.8932 no . 2_766
C23 H27 3.5675 no . 2_666
C24 H36 2.9339 no . 2_776
C25 H27 3.4619 no . 2_666
C25 H30 3.1575 no . 1_556
C25 H30 3.4566 no . 2_766
C25 H32 3.5681 no . 1_556
C25 H38A 3.4180 no . 2_766
C25 H39 2.8111 no . 2_666
C26 H25 3.4668 no . 2_766
C26 H29A 3.4932 no . 1_654
C27 H33 3.3117 no . 1_445
C28 H33 3.1834 no . 1_445
C29 H35 3.4574 no . 2_777
C29 H36 3.4267 no . 2_777
C29 H38B 2.8355 no . 1_456
C30 H25 3.1118 no . 2_766
C30 H13 3.4066 no . 2_766
C31 H16 3.4359 no . 2_766
C31 H3 3.3872 no . 2_666
C32 H36 3.3954 no . 2_776
C32 H13 3.3499 no . 2_766
C33 H28 3.5768 no . 1_665
C33 H29C 3.1849 no . 2_776
C33 H31 2.8729 no . 2_766
C33 H36 3.2533 no . 2_776
C34 H27 3.3306 no . 2_666
C34 H32 3.3082 no . 1_556
C34 H38B 3.0129 no . 1_456
C34 H39 2.8212 no . 2_666
C35 H27 3.1756 no . 2_666
C35 H29B 2.8561 no . 2_777
C36 H27 3.0361 no . 2_666
C36 H29B 3.0110 no . 2_777
C36 H36 2.9819 no . 2_777
C37 H27 3.1144 no . 2_666
C37 H36 3.2348 no . 2_777
C37 H38B 3.3015 no . 1_456
C37 H39 3.5426 no . 2_666
C38 H25 3.2224 no . 2_766
C38 H29A 2.9480 no . 1_654
C38 H34 2.9952 no . 1_654
C38 H3 3.5621 no . 1_655
H15 O6 2.6573 no . 2_776
H15 H15 3.4352 no . 2_776
H15 H28 3.2925 no . 1_665
H15 H28 3.5742 no . 2_666
H15 H31 3.5454 no . 2_766
H16 O6 3.3720 no . 2_776
H16 C14 3.3577 no . 2_766
H16 C31 3.4359 no . 2_766
H22 S11 3.5682 no . 1_655
H22 O1 2.5161 no . 1_655
H22 N3 3.4682 no . 1_655
H22 H29C 3.0408 no . 2_776
H22 H31 2.8646 no . 2_766
H22 H3 3.1392 no . 1_655
H25 C26 3.4668 no . 2_766
H25 C30 3.1118 no . 2_766
H25 C38 3.2224 no . 2_766
H25 H30 3.0761 no . 1_556
H25 H30 2.5969 no . 2_766
H25 H38A 2.6242 no . 2_766
H25 H38C 3.2446 no . 2_766
H25 H39 2.8794 no . 2_666
H27 O6 2.9523 no . 1_445
H27 C15 3.5064 no . 2_666
H27 C16 3.4073 no . 2_666
H27 C19 3.3874 no . 2_666
H27 C23 3.5675 no . 2_666
H27 C25 3.4619 no . 2_666
H27 C34 3.3306 no . 2_666
H27 C35 3.1756 no . 2_666
H27 C36 3.0361 no . 2_666
H27 C37 3.1144 no . 2_666
H27 H29C 3.5777 no . 2_666
H27 H33 2.8844 no . 1_445
H27 H36 3.4463 no . 2_666
H28 O6 2.9224 no . 1_445
H28 N3 3.3480 no . 2_666
H28 C15 3.5348 no . 2_666
H28 C18 3.3819 no . 2_666
H28 C33 3.5768 no . 1_445
H28 H15 3.2925 no . 1_445
H28 H15 3.5742 no . 2_666
H28 H33 2.6362 no . 1_445
H29A O4 2.9984 no . 1_455
H29A C26 3.4932 no . 1_456
H29A C38 2.9480 no . 1_456
H29A H29B 3.3479 no . 2_677
H29A H29C 3.3657 no . 2_677
H29A H38A 3.3190 no . 1_456
H29A H38B 2.0291 no . 1_456
H29B O1 3.0161 no . 1_556
H29B C35 2.8561 no . 2_777
H29B C36 3.0110 no . 2_777
H29B H29A 3.3479 no . 2_677
H29B H29C 3.3053 no . 2_677
H29B H35 2.4775 no . 2_777
H29B H36 2.7436 no . 2_777
H29B H38B 3.0628 no . 1_456
H29C O4 3.2842 no . 1_455
H29C C22 3.0465 no . 2_776
H29C C33 3.1849 no . 2_776
H29C H22 3.0408 no . 2_776
H29C H27 3.5777 no . 2_666
H29C H29A 3.3657 no . 2_677
H29C H29B 3.3053 no . 2_677
H29C H33 3.2857 no . 2_776
H30 O7 2.9076 no . 1_554
H30 O7 2.7843 no . 2_766
H30 C19 3.3650 no . 1_554
H30 C25 3.1575 no . 1_554
H30 C25 3.4566 no . 2_766
H30 H25 3.0761 no . 1_554
H30 H25 2.5969 no . 2_766
H30 H30 3.1281 no . 2_765
H30 H13 3.5067 no . 2_766
H31 O21 3.4858 no . 2_666
H31 N3 3.4871 no . 2_666
H31 C22 2.8932 no . 2_766
H31 C33 2.8729 no . 2_766
H31 H15 3.5454 no . 2_766
H31 H22 2.8646 no . 2_766
H31 H33 2.8181 no . 2_766
H31 H3 3.2401 no . 2_666
H32 O7 2.8591 no . 2_766
H32 C25 3.5681 no . 1_554
H32 C34 3.3082 no . 1_554
H32 H34 3.2899 no . 1_554
H32 H38B 3.3507 no . 1_455
H32 H38C 3.1140 no . 1_455
H32 H13 3.4116 no . 2_766
H33 C27 3.3117 no . 1_665
H33 C28 3.1834 no . 1_665
H33 H27 2.8844 no . 1_665
H33 H28 2.6362 no . 1_665
H33 H29C 3.2857 no . 2_776
H33 H31 2.8181 no . 2_766
H33 H36 3.4700 no . 2_776
H34 O4 3.4116 no . 1_455
H34 C38 2.9952 no . 1_456
H34 H32 3.2899 no . 1_556
H34 H38A 2.9266 no . 1_456
H34 H38A 3.2834 no . 2_766
H34 H38B 2.3223 no . 1_456
H34 H38C 3.3383 no . 1_456
H34 H39 2.9012 no . 2_666
H35 S11 3.4142 no . 2_776
H35 O1 2.5734 no . 2_776
H35 O6 3.4852 no . 2_776
H35 C29 3.4574 no . 2_777
H35 H29B 2.4775 no . 2_777
H36 S11 3.2007 no . 2_776
H36 O1 2.8251 no . 2_776
H36 O6 3.5988 no . 2_776
H36 C24 2.9339 no . 2_776
H36 C29 3.4267 no . 2_777
H36 C32 3.3954 no . 2_776
H36 C33 3.2533 no . 2_776
H36 C36 2.9819 no . 2_777
H36 C37 3.2348 no . 2_777
H36 H27 3.4463 no . 2_666
H36 H29B 2.7436 no . 2_777
H36 H33 3.4700 no . 2_776
H36 H36 2.8138 no . 2_777
H38A O7 2.7159 no . 1_554
H38A C25 3.4180 no . 2_766
H38A H25 2.6242 no . 2_766
H38A H29A 3.3190 no . 1_654
H38A H34 2.9266 no . 1_654
H38A H34 3.2834 no . 2_766
H38B O1 3.1345 no . 1_655
H38B C29 2.8355 no . 1_654
H38B C34 3.0129 no . 1_654
H38B C37 3.3015 no . 1_654
H38B H29A 2.0291 no . 1_654
H38B H29B 3.0628 no . 1_654
H38B H32 3.3507 no . 1_655
H38B H34 2.3223 no . 1_654
H38C O1 3.3043 no . 1_655
H38C O21 2.4176 no . 1_655
H38C N3 3.5273 no . 1_655
H38C H25 3.2446 no . 2_766
H38C H32 3.1140 no . 1_655
H38C H34 3.3383 no . 1_654
H38C H3 2.7277 no . 1_655
H39 O4 3.1953 no . 2_766
H39 C12 3.5112 no . 2_666
H39 C19 3.5334 no . 2_666
H39 C20 3.5915 no . 2_666
H39 C25 2.8111 no . 2_666
H39 C34 2.8212 no . 2_666
H39 C37 3.5426 no . 2_666
H39 H25 2.8794 no . 2_666
H39 H34 2.9012 no . 2_666
H3 C31 3.3872 no . 2_666
H3 C38 3.5621 no . 1_455
H3 H22 3.1392 no . 1_455
H3 H31 3.2401 no . 2_666
H3 H38C 2.7277 no . 1_455
H13 C9 3.3527 no . 2_766
H13 C17 3.3716 no . 2_766
H13 C30 3.4066 no . 2_766
H13 C32 3.3499 no . 2_766
H13 H30 3.5067 no . 2_766
H13 H32 3.4116 no . 2_766

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3 O21 . . . 2.566(4) 0.885 1.771 148.3 no
N13 H13 O5 . . . 2.572(4) 0.837 1.819 148.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160201TT
_database_code_depnum_ccdc_archive 'CCDC 1550093'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C31 H27 N3 O6 S2'
_chemical_formula_moiety         'C31 H27 N3 O6 S2'
_chemical_formula_weight         601.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.62524(16)
_cell_length_b                   12.5088(2)
_cell_length_c                   13.0025(2)
_cell_angle_alpha                87.7507(11)
_cell_angle_beta                 79.5340(10)
_cell_angle_gamma                85.0219(11)
_cell_volume                     1373.92(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7133
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628.00
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.896

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15837
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4941
_reflns_number_gt                4153
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1435
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4941
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0779P)²+1.8485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S2 S 0.44346(8) 0.25683(5) 0.78155(5) 0.01930(19) Uani 1 1 d . . . . .
S11 S 0.27740(8) 0.84929(5) 0.64570(5) 0.02008(19) Uani 1 1 d . . . . .
O1 O 0.3047(2) 0.93275(16) 0.56754(16) 0.0266(5) Uani 1 1 d . . . . .
O3 O 0.5328(2) 0.15804(16) 0.74987(16) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.0667(2) 0.42098(17) 0.32174(15) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.3724(2) 0.53139(16) 0.62233(14) 0.0211(4) Uani 1 1 d . . . . .
O6 O 0.5008(2) 0.32613(17) 0.84849(15) 0.0247(5) Uani 1 1 d . . . . .
O8 O 0.3750(2) 0.83441(16) 0.72387(16) 0.0249(5) Uani 1 1 d . . . . .
N10 N 0.4251(3) 0.3333(2) 0.67816(17) 0.0205(5) Uani 1 1 d . . . . .
H10 H 0.4629 0.3967 0.6754 0.025 Uiso 1 1 calc R U . . .
N28 N 0.2603(3) 0.5794(2) 0.8752(2) 0.0323(6) Uani 1 1 d . . . . .
N42 N 0.2983(3) 0.73233(19) 0.59002(18) 0.0206(5) Uani 1 1 d . . . . .
H42 H 0.3604 0.6827 0.6156 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3922(4) 0.5886(3) 0.8503(2) 0.0270(7) Uani 1 1 d . . . . .
C9 C 0.2840(3) 0.1757(2) 0.4835(2) 0.0237(6) Uani 1 1 d . . . . .
H9 H 0.2838 0.1027 0.4659 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0556(3) 0.1002(2) 0.8878(2) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.0268 0.0283 0.8920 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2087(3) 0.1217(2) 0.8422(2) 0.0219(6) Uani 1 1 d . . . . .
H13 H 0.2839 0.0654 0.8146 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1017(3) 0.7449(2) 0.3591(2) 0.0241(6) Uani 1 1 d . . . . .
H14 H 0.0606 0.7975 0.3143 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0123(3) 0.2876(2) 0.9216(2) 0.0228(6) Uani 1 1 d . . . . .
H15 H -0.0880 0.3441 0.9483 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3006(3) 0.5062(2) 0.5530(2) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.1671(3) 0.7767(2) 0.4413(2) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.1688 0.8510 0.4531 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0789(3) 0.8671(2) 0.7093(2) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.2501(3) 0.2269(2) 0.8376(2) 0.0195(6) Uani 1 1 d . . . . .
C20 C 0.1428(3) 0.4454(2) 0.3868(2) 0.0203(6) Uani 1 1 d . . . . .
C21 C -0.2294(3) 0.8998(2) 0.8187(2) 0.0221(6) Uani 1 1 d . . . . .
C22 C 0.1574(3) 0.5608(2) 0.4057(2) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.1399(3) 0.3112(2) 0.8773(2) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.1691 0.3830 0.8739 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2202(3) 0.3626(2) 0.4492(2) 0.0201(6) Uani 1 1 d . . . . .
C25 C 0.3506(3) 0.2008(2) 0.5674(2) 0.0222(6) Uani 1 1 d . . . . .
H25 H 0.3940 0.1448 0.6078 0.027 Uiso 1 1 calc R U . . .
C26 C 0.0955(3) 0.6370(2) 0.3414(2) 0.0236(6) Uani 1 1 d . . . . .
H26 H 0.0490 0.6156 0.2855 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0267(3) 0.7989(2) 0.7933(2) 0.0223(6) Uani 1 1 d . . . . .
H27 H 0.0949 0.7410 0.8130 0.027 Uiso 1 1 calc R U . . .
C29 C -0.0563(3) 0.1825(2) 0.9276(2) 0.0224(6) Uani 1 1 d . . . . .
C30 C 0.2289(3) 0.5897(2) 0.4891(2) 0.0185(6) Uani 1 1 d . . . . .
C31 C 0.3550(3) 0.3076(2) 0.5936(2) 0.0188(6) Uani 1 1 d . . . . .
C32 C -0.0221(3) 0.9506(2) 0.6781(2) 0.0216(6) Uani 1 1 d . . . . .
H32 H 0.0138 0.9960 0.6199 0.026 Uiso 1 1 calc R U . . .
C33 C -0.1756(3) 0.9666(2) 0.7333(2) 0.0219(6) Uani 1 1 d . . . . .
H33 H -0.2448 1.0235 0.7128 0.026 Uiso 1 1 calc R U . . .
C34 C -0.1263(3) 0.8170(2) 0.8473(2) 0.0220(6) Uani 1 1 d . . . . .
H34 H -0.1620 0.7716 0.9056 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2306(3) 0.7010(2) 0.5073(2) 0.0201(6) Uani 1 1 d . . . . .
C36 C 0.6606(4) 0.5595(3) 0.8977(2) 0.0329(7) Uani 1 1 d . . . . .
H36A H 0.7725 0.5678 0.8699 0.040 Uiso 1 1 calc R U . . .
H36B H 0.6268 0.6022 0.9606 0.040 Uiso 1 1 calc R U . . .
H36C H 0.6460 0.4837 0.9153 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2920(3) 0.3910(2) 0.5332(2) 0.0187(6) Uani 1 1 d . . . . .
C38 C -0.2225(3) 0.1589(3) 0.9764(2) 0.0280(7) Uani 1 1 d . . . . .
H38A H -0.2840 0.2259 0.9998 0.034 Uiso 1 1 calc R U . . .
H38B H -0.2721 0.1260 0.9248 0.034 Uiso 1 1 calc R U . . .
H38C H -0.2195 0.1095 1.0365 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2173(3) 0.2561(2) 0.4245(2) 0.0230(6) Uani 1 1 d . . . . .
H39 H 0.1701 0.2383 0.3676 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5618(4) 0.5981(3) 0.8155(3) 0.0364(8) Uani 1 1 d . . . . .
H40A H 0.5793 0.6741 0.7969 0.044 Uiso 1 1 calc R U . . .
H40B H 0.5985 0.5557 0.7517 0.044 Uiso 1 1 calc R U . . .
C41 C -0.3957(3) 0.9175(3) 0.8798(2) 0.0256(6) Uani 1 1 d . . . . .
H41A H -0.4515 0.9787 0.8491 0.031 Uiso 1 1 calc R U . . .
H41B H -0.4518 0.8530 0.8772 0.031 Uiso 1 1 calc R U . . .
H41C H -0.3916 0.9321 0.9527 0.031 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S2 O6 1.429(2) . ?
S2 O3 1.432(2) . ?
S2 N10 1.643(2) . ?
S2 C19 1.760(3) . ?
S11 O8 1.430(2) . ?
S11 O1 1.432(2) . ?
S11 N42 1.639(2) . ?
S11 C18 1.761(3) . ?
O4 C20 1.224(3) . ?
O5 C16 1.247(3) . ?
N10 C31 1.407(3) . ?
N10 H10 0.8800 . ?
N28 C7 1.140(4) . ?
N42 C35 1.398(3) . ?
N42 H42 0.8800 . ?
C7 C40 1.465(4) . ?
C9 C25 1.380(4) . ?
C9 C39 1.390(4) . ?
C9 H9 0.9500 . ?
C12 C13 1.390(4) . ?
C12 C29 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C19 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C17 1.382(4) . ?
C14 C26 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C23 1.386(4) . ?
C15 C29 1.396(4) . ?
C15 H15 0.9500 . ?
C16 C30 1.474(4) . ?
C16 C37 1.483(4) . ?
C17 C35 1.396(4) . ?
C17 H17 0.9500 . ?
C18 C27 1.391(4) . ?
C18 C32 1.398(4) . ?
C19 C23 1.404(4) . ?
C20 C24 1.480(4) . ?
C20 C22 1.493(4) . ?
C21 C34 1.390(4) . ?
C21 C33 1.397(4) . ?
C21 C41 1.511(4) . ?
C22 C26 1.379(4) . ?
C22 C30 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C39 1.385(4) . ?
C24 C37 1.420(4) . ?
C25 C31 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C34 1.382(4) . ?
C27 H27 0.9500 . ?
C29 C38 1.508(4) . ?
C30 C35 1.422(4) . ?
C31 C37 1.412(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C40 1.522(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S2 O3 119.74(12) . . ?
O6 S2 N10 103.50(12) . . ?
O3 S2 N10 109.80(12) . . ?
O6 S2 C19 109.57(13) . . ?
O3 S2 C19 107.83(13) . . ?
N10 S2 C19 105.51(12) . . ?
O8 S11 O1 119.86(13) . . ?
O8 S11 N42 103.62(12) . . ?
O1 S11 N42 109.88(12) . . ?
O8 S11 C18 108.16(12) . . ?
O1 S11 C18 108.16(13) . . ?
N42 S11 C18 106.37(13) . . ?
C31 N10 S2 126.5(2) . . ?
C31 N10 H10 116.8 . . ?
S2 N10 H10 116.8 . . ?
C35 N42 S11 128.6(2) . . ?
C35 N42 H42 115.7 . . ?
S11 N42 H42 115.7 . . ?
N28 C7 C40 178.1(4) . . ?
C25 C9 C39 120.6(3) . . ?
C25 C9 H9 119.7 . . ?
C39 C9 H9 119.7 . . ?
C13 C12 C29 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C29 C12 H12 119.5 . . ?
C19 C13 C12 119.0(3) . . ?
C19 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C17 C14 C26 120.5(3) . . ?
C17 C14 H14 119.7 . . ?
C26 C14 H14 119.7 . . ?
C23 C15 C29 121.2(3) . . ?
C23 C15 H15 119.4 . . ?
C29 C15 H15 119.4 . . ?
O5 C16 C30 120.4(3) . . ?
O5 C16 C37 119.4(3) . . ?
C30 C16 C37 120.1(2) . . ?
C14 C17 C35 120.9(3) . . ?
C14 C17 H17 119.6 . . ?
C35 C17 H17 119.6 . . ?
C27 C18 C32 120.9(3) . . ?
C27 C18 S11 118.7(2) . . ?
C32 C18 S11 120.3(2) . . ?
C13 C19 C23 121.2(3) . . ?
C13 C19 S2 120.2(2) . . ?
C23 C19 S2 118.7(2) . . ?
O4 C20 C24 121.3(3) . . ?
O4 C20 C22 120.1(3) . . ?
C24 C20 C22 118.6(2) . . ?
C34 C21 C33 118.7(3) . . ?
C34 C21 C41 120.3(3) . . ?
C33 C21 C41 120.9(3) . . ?
C26 C22 C30 121.7(3) . . ?
C26 C22 C20 118.0(3) . . ?
C30 C22 C20 120.3(3) . . ?
C15 C23 C19 118.7(3) . . ?
C15 C23 H23 120.7 . . ?
C19 C23 H23 120.7 . . ?
C39 C24 C37 121.1(3) . . ?
C39 C24 C20 117.8(3) . . ?
C37 C24 C20 121.1(3) . . ?
C9 C25 C31 120.7(3) . . ?
C9 C25 H25 119.6 . . ?
C31 C25 H25 119.6 . . ?
C22 C26 C14 119.6(3) . . ?
C22 C26 H26 120.2 . . ?
C14 C26 H26 120.2 . . ?
C34 C27 C18 118.7(3) . . ?
C34 C27 H27 120.6 . . ?
C18 C27 H27 120.6 . . ?
C12 C29 C15 119.0(3) . . ?
C12 C29 C38 120.8(3) . . ?
C15 C29 C38 120.2(3) . . ?
C22 C30 C35 117.7(3) . . ?
C22 C30 C16 120.2(3) . . ?
C35 C30 C16 122.0(2) . . ?
C25 C31 N10 120.7(3) . . ?
C25 C31 C37 119.8(3) . . ?
N10 C31 C37 119.5(2) . . ?
C33 C32 C18 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C18 C32 H32 120.4 . . ?
C32 C33 C21 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C21 C33 H33 119.7 . . ?
C27 C34 C21 121.7(3) . . ?
C27 C34 H34 119.1 . . ?
C21 C34 H34 119.1 . . ?
C17 C35 N42 121.3(3) . . ?
C17 C35 C30 119.5(3) . . ?
N42 C35 C30 119.2(3) . . ?
C40 C36 H36A 109.5 . . ?
C40 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C40 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 C24 118.1(3) . . ?
C31 C37 C16 122.6(2) . . ?
C24 C37 C16 119.3(3) . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C39 C9 119.6(3) . . ?
C24 C39 H39 120.2 . . ?
C9 C39 H39 120.2 . . ?
C7 C40 C36 113.3(3) . . ?
C7 C40 H40A 108.9 . . ?
C36 C40 H40A 108.9 . . ?
C7 C40 H40B 108.9 . . ?
C36 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C21 C41 H41A 109.5 . . ?
C21 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C21 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 S2 N10 C31 -172.0(2) . . . . ?
O3 S2 N10 C31 59.1(3) . . . . ?
C19 S2 N10 C31 -56.9(3) . . . . ?
O8 S11 N42 C35 -179.3(2) . . . . ?
O1 S11 N42 C35 -50.1(3) . . . . ?
C18 S11 N42 C35 66.8(3) . . . . ?
C29 C12 C13 C19 0.7(4) . . . . ?
C26 C14 C17 C35 1.1(4) . . . . ?
O8 S11 C18 C27 -44.9(3) . . . . ?
O1 S11 C18 C27 -176.2(2) . . . . ?
N42 S11 C18 C27 65.8(2) . . . . ?
O8 S11 C18 C32 132.8(2) . . . . ?
O1 S11 C18 C32 1.6(3) . . . . ?
N42 S11 C18 C32 -116.4(2) . . . . ?
C12 C13 C19 C23 -0.5(4) . . . . ?
C12 C13 C19 S2 179.3(2) . . . . ?
O6 S2 C19 C13 -133.2(2) . . . . ?
O3 S2 C19 C13 -1.4(3) . . . . ?
N10 S2 C19 C13 115.9(2) . . . . ?
O6 S2 C19 C23 46.6(2) . . . . ?
O3 S2 C19 C23 178.5(2) . . . . ?
N10 S2 C19 C23 -64.2(2) . . . . ?
O4 C20 C22 C26 -5.9(4) . . . . ?
C24 C20 C22 C26 174.9(2) . . . . ?
O4 C20 C22 C30 172.5(2) . . . . ?
C24 C20 C22 C30 -6.8(4) . . . . ?
C29 C15 C23 C19 0.4(4) . . . . ?
C13 C19 C23 C15 0.0(4) . . . . ?
S2 C19 C23 C15 -179.9(2) . . . . ?
O4 C20 C24 C39 6.3(4) . . . . ?
C22 C20 C24 C39 -174.5(2) . . . . ?
O4 C20 C24 C37 -172.3(2) . . . . ?
C22 C20 C24 C37 6.9(4) . . . . ?
C39 C9 C25 C31 -1.2(4) . . . . ?
C30 C22 C26 C14 -0.6(4) . . . . ?
C20 C22 C26 C14 177.6(2) . . . . ?
C17 C14 C26 C22 -1.0(4) . . . . ?
C32 C18 C27 C34 -1.7(4) . . . . ?
S11 C18 C27 C34 176.0(2) . . . . ?
C13 C12 C29 C15 -0.4(4) . . . . ?
C13 C12 C29 C38 179.6(2) . . . . ?
C23 C15 C29 C12 -0.2(4) . . . . ?
C23 C15 C29 C38 179.8(3) . . . . ?
C26 C22 C30 C35 2.1(4) . . . . ?
C20 C22 C30 C35 -176.2(2) . . . . ?
C26 C22 C30 C16 -177.0(2) . . . . ?
C20 C22 C30 C16 4.7(4) . . . . ?
O5 C16 C30 C22 175.5(2) . . . . ?
C37 C16 C30 C22 -2.7(4) . . . . ?
O5 C16 C30 C35 -3.6(4) . . . . ?
C37 C16 C30 C35 178.3(2) . . . . ?
C9 C25 C31 N10 -179.0(2) . . . . ?
C9 C25 C31 C37 -0.6(4) . . . . ?
S2 N10 C31 C25 -26.4(4) . . . . ?
S2 N10 C31 C37 155.2(2) . . . . ?
C27 C18 C32 C33 1.2(4) . . . . ?
S11 C18 C32 C33 -176.4(2) . . . . ?
C18 C32 C33 C21 -0.4(4) . . . . ?
C34 C21 C33 C32 0.0(4) . . . . ?
C41 C21 C33 C32 179.3(3) . . . . ?
C18 C27 C34 C21 1.3(4) . . . . ?
C33 C21 C34 C27 -0.4(4) . . . . ?
C41 C21 C34 C27 -179.8(3) . . . . ?
C14 C17 C35 N42 179.4(2) . . . . ?
C14 C17 C35 C30 0.4(4) . . . . ?
S11 N42 C35 C17 17.9(4) . . . . ?
S11 N42 C35 C30 -163.1(2) . . . . ?
C22 C30 C35 C17 -1.9(4) . . . . ?
C16 C30 C35 C17 177.1(2) . . . . ?
C22 C30 C35 N42 179.1(2) . . . . ?
C16 C30 C35 N42 -1.9(4) . . . . ?
C25 C31 C37 C24 2.3(4) . . . . ?
N10 C31 C37 C24 -179.2(2) . . . . ?
C25 C31 C37 C16 -176.6(2) . . . . ?
N10 C31 C37 C16 1.9(4) . . . . ?
C39 C24 C37 C31 -2.5(4) . . . . ?
C20 C24 C37 C31 176.1(2) . . . . ?
C39 C24 C37 C16 176.5(2) . . . . ?
C20 C24 C37 C16 -5.0(4) . . . . ?
O5 C16 C37 C31 3.5(4) . . . . ?
C30 C16 C37 C31 -178.4(2) . . . . ?
O5 C16 C37 C24 -175.4(2) . . . . ?
C30 C16 C37 C24 2.8(4) . . . . ?
C37 C24 C39 C9 0.8(4) . . . . ?
C20 C24 C39 C9 -177.8(2) . . . . ?
C25 C9 C39 C24 1.1(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N10 H10 O5 . . . 2.579(3) 0.880 1.949 127.4 no
N42 H42 O5 . . . 2.577(3) 0.880 1.886 134.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160622TT2
_database_code_depnum_ccdc_archive 'CCDC 1576401'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H84 N4 O10 S4'
_chemical_formula_moiety         'C72 H84 N4 O10 S4'
_chemical_formula_weight         1293.72
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4757(5)
_cell_length_b                   12.2489(5)
_cell_length_c                   12.7795(6)
_cell_angle_alpha                85.3743(19)
_cell_angle_beta                 76.1090(18)
_cell_angle_gamma                70.8493(19)
_cell_volume                     1647.30(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7179
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      67.91
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688.00
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.947

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            19124
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_theta_max         68.172
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5918
_reflns_number_gt                1977
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.4139
_refine_ls_wR_factor_gt          0.3184
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5918
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S41 S 1.1768(2) 0.2812(2) 0.61540(18) 0.1032(9) Uani 1 1 d . . . . .
S42 S 0.9756(2) 0.1148(2) 1.20748(19) 0.1027(9) Uani 1 1 d . . . . .
O1 O 1.1063(5) 0.5533(4) 0.7994(4) 0.0876(15) Uani 1 1 d . . . . .
O5 O 0.9880(6) 0.0227(5) 1.1371(4) 0.122(2) Uani 1 1 d . . . . .
O8 O 0.8931(6) 0.1264(5) 1.3133(4) 0.1117(19) Uani 1 1 d . . . . .
O13 O 1.2545(6) 0.1645(5) 0.6331(5) 0.1155(19) Uani 1 1 d . . . . .
O43 O 1.2252(6) 0.3522(5) 0.5318(4) 0.115(2) Uani 1 1 d . . . . .
N39 N 1.1396(6) 0.3573(5) 0.7260(5) 0.0907(19) Uani 1 1 d . . . . .
H39 H 1.1545 0.4239 0.7177 0.109 Uiso 1 1 calc R U . . .
N40 N 0.9256(6) 0.2397(5) 1.1476(5) 0.0873(18) Uani 1 1 d . . . . .
H40 H 0.8565 0.2906 1.1835 0.105 Uiso 1 1 calc R U . . .
C2 C 1.0573(6) 0.5283(7) 0.8917(7) 0.078(2) Uani 1 1 d . . . . .
C3 C 1.0872(7) 0.3300(7) 0.8320(6) 0.076(2) Uani 1 1 d . . . . .
C4 C 1.0430(6) 0.4143(7) 0.9163(6) 0.078(2) Uani 1 1 d . . . . .
C5 C 0.9822(7) 0.2749(7) 1.0434(6) 0.077(2) Uani 1 1 d . . . . .
C6 C 1.1270(8) 0.1056(7) 1.2213(6) 0.087(2) Uani 1 1 d . . . . .
C7 C 1.0348(8) 0.2738(8) 0.5924(6) 0.086(2) Uani 1 1 d . . . . .
C9 C 1.0258(7) 0.1920(7) 0.9589(7) 0.086(2) Uani 1 1 d . . . . .
H9 H 1.0186 0.1169 0.9730 0.103 Uiso 1 1 calc R U . . .
C10 C 1.0782(7) 0.2218(7) 0.8571(6) 0.084(2) Uani 1 1 d . . . . .
H10 H 1.1095 0.1652 0.8019 0.101 Uiso 1 1 calc R U . . .
C11 C 0.7131(7) 0.4057(8) 0.9374(8) 0.090(2) Uani 1 1 d . . . . .
C12 C 0.6867(8) 0.5986(10) 0.9954(8) 0.102(3) Uani 1 1 d . . . . .
C14 C 0.6696(7) 0.4899(9) 1.0212(8) 0.096(3) Uani 1 1 d . . . . .
C15 C 0.7832(7) 0.5396(8) 0.8115(7) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.8224 0.5564 0.7404 0.112 Uiso 1 1 calc R U . . .
C16 C 0.7438(8) 0.6212(8) 0.8932(8) 0.099(3) Uani 1 1 d . . . . .
H16 H 0.7569 0.6940 0.8775 0.119 Uiso 1 1 calc R U . . .
C17 C 1.1395(9) 0.1622(7) 1.3048(6) 0.097(3) Uani 1 1 d . . . . .
H17 H 1.0665 0.2040 1.3560 0.117 Uiso 1 1 calc R U . . .
C18 C 1.3676(9) 0.0976(7) 1.2422(7) 0.093(2) Uani 1 1 d . . . . .
C19 C 0.8908(12) 0.1734(9) 0.5858(6) 0.109(3) Uani 1 1 d . . . . .
H19 H 0.8725 0.1027 0.5903 0.131 Uiso 1 1 calc R U . . .
C20 C 1.4972(10) 0.0974(10) 1.2525(8) 0.113(3) Uani 1 1 d . . . . .
C21 C 0.7645(8) 0.4342(9) 0.8356(8) 0.101(3) Uani 1 1 d . . . . .
H21 H 0.7882 0.3796 0.7794 0.121 Uiso 1 1 calc R U . . .
C22 C 1.0058(10) 0.1718(8) 0.6035(6) 0.095(3) Uani 1 1 d . . . . .
H22 H 1.0636 0.1021 0.6229 0.115 Uiso 1 1 calc R U . . .
C23 C 0.8028(11) 0.2721(11) 0.5623(7) 0.101(3) Uani 1 1 d . . . . .
C24 C 1.3516(10) 0.0374(7) 1.1588(8) 0.107(3) Uani 1 1 d . . . . .
H24 H 1.4244 -0.0061 1.1083 0.128 Uiso 1 1 calc R U . . .
C25 C 1.2349(11) 0.0403(7) 1.1491(7) 0.106(3) Uani 1 1 d . . . . .
H25 H 1.2270 -0.0020 1.0935 0.128 Uiso 1 1 calc R U . . .
C26 C 0.6722(11) 0.2790(11) 0.5476(8) 0.124(3) Uani 1 1 d . . . . .
C27 C 0.6420(7) 0.6939(8) 1.0781(7) 0.109(3) Uani 1 1 d . . . . .
H27A H 0.6031 0.6665 1.1476 0.130 Uiso 1 1 calc R U . . .
H27B H 0.7144 0.7157 1.0859 0.130 Uiso 1 1 calc R U . . .
H27C H 0.5797 0.7612 1.0545 0.130 Uiso 1 1 calc R U . . .
C28 C 0.9473(11) 0.3756(8) 0.5646(7) 0.107(3) Uani 1 1 d . . . . .
H28 H 0.9662 0.4462 0.5559 0.128 Uiso 1 1 calc R U . . .
C29 C 0.6955(8) 0.2885(8) 0.9604(7) 0.113(3) Uani 1 1 d . . . . .
H29A H 0.6577 0.2827 1.0372 0.136 Uiso 1 1 calc R U . . .
H29B H 0.6396 0.2786 0.9174 0.136 Uiso 1 1 calc R U . . .
H29C H 0.7780 0.2281 0.9417 0.136 Uiso 1 1 calc R U . . .
C30 C 0.6088(8) 0.4643(9) 1.1329(8) 0.115(3) Uani 1 1 d . . . . .
H30A H 0.6047 0.3854 1.1361 0.139 Uiso 1 1 calc R U . . .
H30B H 0.6588 0.4716 1.1827 0.139 Uiso 1 1 calc R U . . .
H30C H 0.5229 0.5191 1.1533 0.139 Uiso 1 1 calc R U . . .
C31 C 1.2583(10) 0.1579(7) 1.3136(7) 0.099(3) Uani 1 1 d . . . . .
H31 H 1.2651 0.1981 1.3712 0.118 Uiso 1 1 calc R U . . .
C32 C 0.8334(11) 0.3716(10) 0.5500(7) 0.115(3) Uani 1 1 d . . . . .
H32 H 0.7744 0.4405 0.5307 0.138 Uiso 1 1 calc R U . . .
C33 C 0.6443(10) 0.3420(10) 0.4442(8) 0.154(4) Uani 1 1 d . . . . .
H33A H 0.6522 0.4193 0.4440 0.184 Uiso 1 1 calc R U . . .
H33B H 0.7047 0.2984 0.3819 0.184 Uiso 1 1 calc R U . . .
H33C H 0.5580 0.3489 0.4401 0.184 Uiso 1 1 calc R U . . .
C34 C 0.6609(12) 0.1620(13) 0.5500(10) 0.176(5) Uani 1 1 d . . . . .
H34A H 0.6792 0.1228 0.6169 0.212 Uiso 1 1 calc R U . . .
H34B H 0.5747 0.1680 0.5464 0.212 Uiso 1 1 calc R U . . .
H34C H 0.7214 0.1176 0.4881 0.212 Uiso 1 1 calc R U . . .
C35 C 1.5000(9) 0.2221(10) 1.2499(9) 0.148(4) Uani 1 1 d . . . . .
H35A H 1.4314 0.2670 1.3072 0.177 Uiso 1 1 calc R U . . .
H35B H 1.5815 0.2219 1.2612 0.177 Uiso 1 1 calc R U . . .
H35C H 1.4887 0.2571 1.1798 0.177 Uiso 1 1 calc R U . . .
C36 C 1.5160(10) 0.0556(10) 1.3634(8) 0.151(4) Uani 1 1 d . . . . .
H36A H 1.4440 0.1008 1.4179 0.182 Uiso 1 1 calc R U . . .
H36B H 1.5220 -0.0262 1.3710 0.182 Uiso 1 1 calc R U . . .
H36C H 1.5942 0.0650 1.3734 0.182 Uiso 1 1 calc R U . . .
C37 C 1.6025(9) 0.0333(12) 1.1647(9) 0.172(5) Uani 1 1 d . . . . .
H37A H 1.5853 0.0640 1.0948 0.206 Uiso 1 1 calc R U . . .
H37B H 1.6819 0.0423 1.1718 0.206 Uiso 1 1 calc R U . . .
H37C H 1.6097 -0.0489 1.1694 0.206 Uiso 1 1 calc R U . . .
C38 C 0.5734(10) 0.3439(12) 0.6462(8) 0.169(5) Uani 1 1 d . . . . .
H38A H 0.5773 0.4225 0.6482 0.203 Uiso 1 1 calc R U . . .
H38B H 0.4885 0.3477 0.6407 0.203 Uiso 1 1 calc R U . . .
H38C H 0.5918 0.3028 0.7124 0.203 Uiso 1 1 calc R U . . .
C44 C 0.9908(6) 0.3840(7) 1.0214(6) 0.0703(19) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S41 O13 1.447(6) . ?
S41 O43 1.445(6) . ?
S41 N39 1.647(6) . ?
S41 C7 1.756(8) . ?
S42 O8 1.439(5) . ?
S42 O5 1.448(5) . ?
S42 N40 1.644(6) . ?
S42 C6 1.755(8) . ?
O1 C2 1.240(8) . ?
N39 C3 1.405(8) . ?
N39 H39 0.8800 . ?
N40 C5 1.434(9) . ?
N40 H40 0.8800 . ?
C2 C4 1.459(11) . ?
C2 C44 1.483(10) 2_767 ?
C3 C10 1.369(10) . ?
C3 C4 1.435(10) . ?
C4 C44 1.408(10) . ?
C5 C44 1.374(9) . ?
C5 C9 1.424(10) . ?
C6 C17 1.377(10) . ?
C6 C25 1.394(11) . ?
C7 C22 1.383(10) . ?
C7 C28 1.402(11) . ?
C9 C10 1.371(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C21 1.363(11) . ?
C11 C14 1.430(11) . ?
C11 C29 1.510(11) . ?
C12 C16 1.365(11) . ?
C12 C14 1.410(12) . ?
C12 C27 1.513(11) . ?
C14 C30 1.489(11) . ?
C15 C21 1.377(11) . ?
C15 C16 1.392(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C31 1.379(11) . ?
C17 H17 0.9500 . ?
C18 C31 1.380(11) . ?
C18 C24 1.423(11) . ?
C18 C20 1.523(12) . ?
C19 C23 1.364(12) . ?
C19 C22 1.385(12) . ?
C19 H19 0.9500 . ?
C20 C37 1.485(13) . ?
C20 C36 1.508(12) . ?
C20 C35 1.536(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C32 1.363(13) . ?
C23 C26 1.528(14) . ?
C24 C25 1.363(12) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C34 1.479(15) . ?
C26 C33 1.524(13) . ?
C26 C38 1.546(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C32 1.381(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 C2 1.483(10) 2_767 ?

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
O13 S41 O43 120.3(4) . . ?
O13 S41 N39 109.3(3) . . ?
O43 S41 N39 103.9(4) . . ?
O13 S41 C7 107.7(4) . . ?
O43 S41 C7 108.0(4) . . ?
N39 S41 C7 107.0(3) . . ?
O8 S42 O5 119.9(4) . . ?
O8 S42 N40 105.4(4) . . ?
O5 S42 N40 109.1(3) . . ?
O8 S42 C6 108.3(4) . . ?
O5 S42 C6 108.5(4) . . ?
N40 S42 C6 104.5(3) . . ?
C3 N39 S41 128.5(6) . . ?
C3 N39 H39 115.7 . . ?
S41 N39 H39 115.7 . . ?
C5 N40 S42 127.1(5) . . ?
C5 N40 H40 116.4 . . ?
S42 N40 H40 116.4 . . ?
O1 C2 C4 121.1(7) . . ?
O1 C2 C44 119.9(8) . 2_767 ?
C4 C2 C44 119.0(7) . 2_767 ?
C10 C3 N39 120.6(7) . . ?
C10 C3 C4 118.5(7) . . ?
N39 C3 C4 120.8(7) . . ?
C44 C4 C3 119.3(8) . . ?
C44 C4 C2 121.5(7) . . ?
C3 C4 C2 119.2(7) . . ?
C44 C5 C9 119.7(7) . . ?
C44 C5 N40 123.4(7) . . ?
C9 C5 N40 116.9(7) . . ?
C17 C6 C25 119.8(8) . . ?
C17 C6 S42 119.8(7) . . ?
C25 C6 S42 120.5(7) . . ?
C22 C7 C28 119.5(9) . . ?
C22 C7 S41 122.0(8) . . ?
C28 C7 S41 118.5(8) . . ?
C10 C9 C5 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C5 C9 H9 120.3 . . ?
C3 C10 C9 122.6(8) . . ?
C3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C21 C11 C14 119.3(9) . . ?
C21 C11 C29 120.4(9) . . ?
C14 C11 C29 120.2(9) . . ?
C16 C12 C14 120.3(9) . . ?
C16 C12 C27 117.7(10) . . ?
C14 C12 C27 122.0(10) . . ?
C12 C14 C11 118.1(9) . . ?
C12 C14 C30 120.5(10) . . ?
C11 C14 C30 121.4(10) . . ?
C21 C15 C16 118.7(9) . . ?
C21 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C12 C16 C15 121.3(10) . . ?
C12 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C31 C17 C6 119.7(8) . . ?
C31 C17 H17 120.1 . . ?
C6 C17 H17 120.1 . . ?
C31 C18 C24 116.1(9) . . ?
C31 C18 C20 121.3(8) . . ?
C24 C18 C20 122.6(9) . . ?
C23 C19 C22 122.8(10) . . ?
C23 C19 H19 118.6 . . ?
C22 C19 H19 118.6 . . ?
C37 C20 C36 113.1(9) . . ?
C37 C20 C18 113.3(9) . . ?
C36 C20 C18 109.5(8) . . ?
C37 C20 C35 107.4(9) . . ?
C36 C20 C35 103.4(10) . . ?
C18 C20 C35 109.7(8) . . ?
C11 C21 C15 122.2(9) . . ?
C11 C21 H21 118.9 . . ?
C15 C21 H21 118.9 . . ?
C19 C22 C7 118.6(9) . . ?
C19 C22 H22 120.7 . . ?
C7 C22 H22 120.7 . . ?
C32 C23 C19 117.9(11) . . ?
C32 C23 C26 117.5(11) . . ?
C19 C23 C26 124.6(11) . . ?
C25 C24 C18 122.0(9) . . ?
C25 C24 H24 119.0 . . ?
C18 C24 H24 119.0 . . ?
C24 C25 C6 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C6 C25 H25 120.2 . . ?
C34 C26 C33 110.6(10) . . ?
C34 C26 C23 110.3(10) . . ?
C33 C26 C23 112.1(9) . . ?
C34 C26 C38 106.4(11) . . ?
C33 C26 C38 109.9(10) . . ?
C23 C26 C38 107.3(9) . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 C7 118.9(9) . . ?
C32 C28 H28 120.5 . . ?
C7 C28 H28 120.5 . . ?
C11 C29 H29A 109.5 . . ?
C11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 C17 122.7(8) . . ?
C18 C31 H31 118.7 . . ?
C17 C31 H31 118.7 . . ?
C23 C32 C28 122.2(10) . . ?
C23 C32 H32 118.9 . . ?
C28 C32 H32 118.9 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C36 H36A 109.5 . . ?
C20 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C20 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C38 H38A 109.5 . . ?
C26 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C26 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C44 C4 120.5(7) . . ?
C5 C44 C2 120.1(7) . 2_767 ?
C4 C44 C2 119.4(7) . 2_767 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 S41 N39 C3 -51.0(7) . . . . ?
O43 S41 N39 C3 179.5(6) . . . . ?
C7 S41 N39 C3 65.4(7) . . . . ?
O8 S42 N40 C5 175.1(6) . . . . ?
O5 S42 N40 C5 -54.9(7) . . . . ?
C6 S42 N40 C5 61.1(7) . . . . ?
S41 N39 C3 C10 10.1(10) . . . . ?
S41 N39 C3 C4 -170.5(5) . . . . ?
C10 C3 C4 C44 -0.7(10) . . . . ?
N39 C3 C4 C44 179.9(6) . . . . ?
C10 C3 C4 C2 177.2(6) . . . . ?
N39 C3 C4 C2 -2.3(10) . . . . ?
O1 C2 C4 C44 178.2(6) . . . . ?
C44 C2 C4 C44 -3.3(11) 2_767 . . . ?
O1 C2 C4 C3 0.4(10) . . . . ?
C44 C2 C4 C3 178.8(6) 2_767 . . . ?
S42 N40 C5 C44 -140.2(6) . . . . ?
S42 N40 C5 C9 42.6(9) . . . . ?
O8 S42 C6 C17 -31.2(8) . . . . ?
O5 S42 C6 C17 -162.8(6) . . . . ?
N40 S42 C6 C17 80.9(7) . . . . ?
O8 S42 C6 C25 148.0(6) . . . . ?
O5 S42 C6 C25 16.4(8) . . . . ?
N40 S42 C6 C25 -99.9(7) . . . . ?
O13 S41 C7 C22 6.6(7) . . . . ?
O43 S41 C7 C22 137.9(6) . . . . ?
N39 S41 C7 C22 -110.8(7) . . . . ?
O13 S41 C7 C28 -175.0(6) . . . . ?
O43 S41 C7 C28 -43.7(7) . . . . ?
N39 S41 C7 C28 67.6(7) . . . . ?
C44 C5 C9 C10 1.4(11) . . . . ?
N40 C5 C9 C10 178.6(6) . . . . ?
N39 C3 C10 C9 -178.9(6) . . . . ?
C4 C3 C10 C9 1.7(11) . . . . ?
C5 C9 C10 C3 -2.0(11) . . . . ?
C16 C12 C14 C11 -0.3(11) . . . . ?
C27 C12 C14 C11 179.0(7) . . . . ?
C16 C12 C14 C30 179.3(7) . . . . ?
C27 C12 C14 C30 -1.4(11) . . . . ?
C21 C11 C14 C12 -2.6(11) . . . . ?
C29 C11 C14 C12 -179.2(7) . . . . ?
C21 C11 C14 C30 177.9(7) . . . . ?
C29 C11 C14 C30 1.2(11) . . . . ?
C14 C12 C16 C15 1.8(12) . . . . ?
C27 C12 C16 C15 -177.6(7) . . . . ?
C21 C15 C16 C12 -0.4(12) . . . . ?
C25 C6 C17 C31 2.8(12) . . . . ?
S42 C6 C17 C31 -178.0(6) . . . . ?
C31 C18 C20 C37 -176.7(9) . . . . ?
C24 C18 C20 C37 2.6(13) . . . . ?
C31 C18 C20 C36 56.1(12) . . . . ?
C24 C18 C20 C36 -124.6(9) . . . . ?
C31 C18 C20 C35 -56.6(11) . . . . ?
C24 C18 C20 C35 122.7(10) . . . . ?
C14 C11 C21 C15 4.0(12) . . . . ?
C29 C11 C21 C15 -179.3(7) . . . . ?
C16 C15 C21 C11 -2.5(12) . . . . ?
C23 C19 C22 C7 -2.8(12) . . . . ?
C28 C7 C22 C19 0.5(11) . . . . ?
S41 C7 C22 C19 178.8(6) . . . . ?
C22 C19 C23 C32 3.8(13) . . . . ?
C22 C19 C23 C26 -176.9(8) . . . . ?
C31 C18 C24 C25 0.8(12) . . . . ?
C20 C18 C24 C25 -178.6(8) . . . . ?
C18 C24 C25 C6 1.3(13) . . . . ?
C17 C6 C25 C24 -3.1(12) . . . . ?
S42 C6 C25 C24 177.7(6) . . . . ?
C32 C23 C26 C34 172.8(9) . . . . ?
C19 C23 C26 C34 -6.6(13) . . . . ?
C32 C23 C26 C33 49.1(12) . . . . ?
C19 C23 C26 C33 -130.3(10) . . . . ?
C32 C23 C26 C38 -71.6(12) . . . . ?
C19 C23 C26 C38 109.0(11) . . . . ?
C22 C7 C28 C32 0.6(12) . . . . ?
S41 C7 C28 C32 -177.8(6) . . . . ?
C24 C18 C31 C17 -1.1(12) . . . . ?
C20 C18 C31 C17 178.3(8) . . . . ?
C6 C17 C31 C18 -0.7(13) . . . . ?
C19 C23 C32 C28 -2.5(14) . . . . ?
C26 C23 C32 C28 178.1(8) . . . . ?
C7 C28 C32 C23 0.4(14) . . . . ?
C9 C5 C44 C4 -0.4(10) . . . . ?
N40 C5 C44 C4 -177.4(6) . . . . ?
C9 C5 C44 C2 178.5(6) . . . 2_767 ?
N40 C5 C44 C2 1.5(10) . . . 2_767 ?
C3 C4 C44 C5 0.1(10) . . . . ?
C2 C4 C44 C5 -177.7(6) . . . . ?
C3 C4 C44 C2 -178.8(6) . . . 2_767 ?
C2 C4 C44 C2 3.3(11) . . . 2_767 ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N39 H39 O1 . . . 2.516(9) 0.880 1.804 136.4 no
N39 H39 O6 . . . 2.830(11) 0.880 2.437 107.5 no
N40 H40 O1 . . 2_767 2.570(9) 0.880 2.127 110.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_151208TT-2
_database_code_depnum_ccdc_archive 'CCDC 1550147'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H74 N4 O10 S4'
_chemical_formula_moiety         'C68 H74 N4 O10 S4'
_chemical_formula_weight         1235.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9957(8)
_cell_length_b                   12.0694(11)
_cell_length_c                   12.8047(7)
_cell_angle_alpha                85.373(6)
_cell_angle_beta                 73.757(5)
_cell_angle_gamma                75.131(5)
_cell_volume                     1576.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1866
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654.00
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.963

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18025
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_theta_max         68.188
_diffrn_reflns_theta_min         3.596
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5647
_reflns_number_gt                3452
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1540
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5647
_refine_ls_number_parameters     405
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.20772(9) 0.27619(7) 0.12174(7) 0.0368(3) Uani 1 2 d . . .
S2 S 0.96488(9) 0.11407(7) 0.71859(7) 0.0379(3) Uani 1 2 d . . .
O1 O 1.1242(2) 0.5538(2) 0.29702(19) 0.0435(6) Uani 1 2 d . . .
O2 O 1.2730(2) 0.16027(19) 0.13716(19) 0.0389(6) Uani 1 2 d . . .
O3 O 0.9778(2) 0.02058(19) 0.65109(19) 0.0422(6) Uani 1 2 d . . .
O4 O 1.2705(2) 0.3447(2) 0.03743(18) 0.0401(6) Uani 1 2 d . . .
O5 O 0.8757(2) 0.12518(19) 0.82429(18) 0.0419(6) Uani 1 2 d . . .
N1 N 0.9158(3) 0.2346(3) 0.6561(2) 0.0347(7) Uani 1 2 d . . .
N36 N 1.1782(3) 0.3492(3) 0.2326(2) 0.0370(7) Uani 1 2 d . . .
C2 C 0.9906(3) 0.3816(3) 0.5253(3) 0.0326(8) Uani 1 2 d . . .
C3 C 1.1201(4) 0.1128(3) 0.7298(3) 0.0372(8) Uani 1 2 d . . .
C4 C 1.1104(3) 0.3237(3) 0.3379(3) 0.0345(8) Uani 1 2 d . . .
C5 C 1.0535(4) 0.2784(3) 0.1061(3) 0.0356(8) Uani 1 2 d . . .
C6 C 1.0337(4) 0.1864(3) 0.4692(3) 0.0393(9) Uani 1 2 d . . .
C7 C 1.0096(4) 0.1800(3) 0.1146(3) 0.0416(9) Uani 1 2 d . . .
C8 C 1.0967(4) 0.2130(3) 0.3658(3) 0.0399(8) Uani 1 2 d . . .
C9 C 0.9822(3) 0.2672(3) 0.5515(3) 0.0354(8) Uani 1 2 d . . .
C10 C 1.0654(3) 0.5295(3) 0.3919(3) 0.0351(8) Uani 1 2 d . . .
C11 C 0.9750(4) 0.3827(3) 0.0840(3) 0.0436(9) Uani 1 2 d . . .
C12 C 0.8046(4) 0.2912(3) 0.0824(3) 0.0430(9) Uani 1 2 d . . .
C13 C 0.8845(4) 0.1861(3) 0.1030(3) 0.0466(10) Uani 1 2 d . . .
C14 C 1.1327(4) 0.1754(3) 0.8108(3) 0.0433(9) Uani 1 2 d . . .
C15 C 1.2553(4) 0.1770(3) 0.8177(3) 0.0449(9) Uani 1 2 d . . .
C16 C 1.2317(4) 0.0514(3) 0.6563(3) 0.0453(9) Uani 1 2 d . . .
C17 C 1.3684(4) 0.1168(3) 0.7448(3) 0.0445(9) Uani 1 2 d . . .
C18 C 0.6651(4) 0.3036(4) 0.0747(3) 0.0539(11) Uani 1 2 d . . .
C19 C 0.8536(4) 0.3876(3) 0.0712(3) 0.0456(9) Uani 1 2 d . . .
C20 C 1.5014(4) 0.1234(4) 0.7550(3) 0.0550(11) Uani 1 2 d . . .
C21 C 1.3537(4) 0.0536(3) 0.6640(3) 0.0509(10) Uani 1 2 d . . .
C22 C 0.7746(4) 0.5317(5) 0.3394(4) 0.0666(13) Uani 1 2 d . . .
C23 C 0.7256(4) 0.6155(4) 0.4152(5) 0.0657(13) Uani 1 2 d . . .
C24 C 0.6993(5) 0.3946(4) 0.4662(5) 0.0672(14) Uani 1 2 d . . .
C25 C 0.7627(4) 0.4221(5) 0.3635(4) 0.0668(13) Uani 1 2 d . . .
C26 C 0.6281(4) 0.1897(4) 0.0893(4) 0.0696(14) Uani 1 2 d . . .
C27 C 0.6472(4) 0.4823(5) 0.5452(4) 0.0720(14) Uani 1 2 d . . .
C28 C 0.6505(4) 0.3549(4) -0.0351(3) 0.0584(11) Uani 1 2 d . . .
C29 C 0.6601(4) 0.5916(5) 0.5188(5) 0.0669(13) Uani 1 2 d . . .
C30 C 1.5109(4) 0.2501(4) 0.7442(4) 0.0627(12) Uani 1 2 d . . .
C31 C 0.5710(4) 0.3859(5) 0.1656(4) 0.0762(15) Uani 1 2 d . . .
C32 C 1.5173(4) 0.0783(4) 0.8674(3) 0.0628(12) Uani 1 2 d . . .
C33 C 1.6141(4) 0.0524(5) 0.6690(4) 0.0758(15) Uani 1 2 d . . .
C34 C 0.6092(8) 0.7055(7) 0.5796(7) 0.057(2) Uani 0.5 2 d . . .
C35 C 1.0554(3) 0.4105(3) 0.4185(3) 0.0306(7) Uani 1 2 d . . .
C37 C 0.6997(9) 0.2687(9) 0.4640(8) 0.079(3) Uani 0.5 2 d . . .
H6 H 1.02497 0.11016 0.48533 0.0471 Uiso 1 2 calc R . .
H7 H 1.06362 0.10824 0.12831 0.0499 Uiso 1 2 calc R . .
H8 H 1.13156 0.15489 0.31218 0.0479 Uiso 1 2 calc R . .
H11 H 1.00519 0.45058 0.0778 0.0524 Uiso 1 2 calc R . .
H13 H 0.85418 0.11829 0.1092 0.0559 Uiso 1 2 calc R . .
H14 H 1.05707 0.21704 0.86157 0.0520 Uiso 1 2 calc R . .
H15 H 1.26276 0.22017 0.87342 0.0538 Uiso 1 2 calc R . .
H16 H 1.22383 0.00799 0.60096 0.0543 Uiso 1 2 calc R . .
H19 H 0.80199 0.45917 0.05418 0.0548 Uiso 1 2 calc R . .
H21 H 1.42926 0.01137 0.61356 0.0611 Uiso 1 2 calc R . .
H22 H 0.81853 0.54983 0.26746 0.0799 Uiso 1 2 calc R . .
H23 H 0.73679 0.69074 0.39639 0.0789 Uiso 1 2 calc R . .
H25 H 0.79848 0.36505 0.30888 0.0802 Uiso 1 2 calc R . .
H26A H 0.63709 0.1558 0.15978 0.0836 Uiso 1 2 calc R . .
H26B H 0.53739 0.20166 0.08676 0.0836 Uiso 1 2 calc R . .
H26C H 0.6859 0.13787 0.0309 0.0836 Uiso 1 2 calc R . .
H27 H 0.60303 0.46491 0.61734 0.0864 Uiso 1 2 calc R . .
H28A H 0.67412 0.4287 -0.0455 0.0700 Uiso 1 2 calc R . .
H28B H 0.70819 0.30251 -0.09311 0.0700 Uiso 1 2 calc R . .
H28C H 0.55968 0.3663 -0.03725 0.0700 Uiso 1 2 calc R . .
H30A H 1.59636 0.25409 0.75071 0.0752 Uiso 1 2 calc R . .
H30B H 1.50057 0.28076 0.67309 0.0752 Uiso 1 2 calc R . .
H30C H 1.44179 0.29536 0.80189 0.0752 Uiso 1 2 calc R . .
H31A H 0.59439 0.4598 0.15655 0.0914 Uiso 1 2 calc R . .
H31B H 0.4811 0.39728 0.16092 0.0914 Uiso 1 2 calc R . .
H31C H 0.57778 0.35268 0.23672 0.0914 Uiso 1 2 calc R . .
H32A H 1.60281 0.08268 0.87339 0.0753 Uiso 1 2 calc R . .
H32B H 1.44827 0.125 0.92417 0.0753 Uiso 1 2 calc R . .
H32C H 1.51083 -0.00162 0.87623 0.0753 Uiso 1 2 calc R . .
H33A H 1.69724 0.05912 0.67862 0.0910 Uiso 1 2 calc R . .
H33B H 1.6102 -0.02817 0.67671 0.0910 Uiso 1 2 calc R . .
H33C H 1.60728 0.08061 0.5964 0.0910 Uiso 1 2 calc R . .
H34A H 0.56123 0.69278 0.65468 0.0686 Uiso 0.5 2 calc R . .
H34B H 0.68299 0.73687 0.57974 0.0686 Uiso 0.5 2 calc R . .
H34C H 0.55077 0.75981 0.54327 0.0686 Uiso 0.5 2 calc R . .
H37A H 0.65489 0.24461 0.53637 0.0942 Uiso 0.5 2 calc R . .
H37B H 0.65433 0.25776 0.41113 0.0942 Uiso 0.5 2 calc R . .
H37C H 0.79001 0.22248 0.44306 0.0942 Uiso 0.5 2 calc R . .
H1 H 0.886(4) 0.300(4) 0.698(3) 0.065(13) Uiso 1 2 d . . .
H36 H 1.168(4) 0.430(3) 0.231(3) 0.059(12) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O2 1.425(2) yes . .
S1 O4 1.435(2) yes . .
S1 N36 1.642(3) yes . .
S1 C5 1.756(4) yes . .
S2 O3 1.431(3) yes . .
S2 O5 1.425(2) yes . .
S2 N1 1.642(3) yes . .
S2 C3 1.748(4) yes . .
O1 C10 1.257(4) yes . .
N1 C9 1.414(4) yes . .
N36 C4 1.399(4) yes . .
C2 C9 1.415(5) yes . .
C2 C10 1.461(5) yes . 2_766
C2 C35 1.416(4) yes . .
C3 C14 1.389(6) yes . .
C3 C16 1.393(4) yes . .
C4 C8 1.390(5) yes . .
C4 C35 1.424(5) yes . .
C5 C7 1.378(6) yes . .
C5 C11 1.389(5) yes . .
C6 C8 1.366(5) yes . .
C6 C9 1.389(5) yes . .
C7 C13 1.407(6) yes . .
C10 C35 1.474(5) yes . .
C11 C19 1.375(6) yes . .
C12 C13 1.398(5) yes . .
C12 C18 1.534(6) yes . .
C12 C19 1.385(6) yes . .
C14 C15 1.380(6) yes . .
C15 C17 1.394(5) yes . .
C16 C21 1.379(7) yes . .
C17 C20 1.526(7) yes . .
C17 C21 1.401(6) yes . .
C18 C26 1.515(7) yes . .
C18 C28 1.523(6) yes . .
C18 C31 1.547(6) yes . .
C20 C30 1.552(7) yes . .
C20 C32 1.538(6) yes . .
C20 C33 1.525(5) yes . .
C22 C23 1.358(7) yes . .
C22 C25 1.365(8) yes . .
C23 C29 1.368(7) yes . .
C24 C25 1.364(7) yes . .
C24 C27 1.418(8) yes . .
C24 C37 1.521(12) yes . .
C27 C29 1.369(9) yes . .
C29 C34 1.531(10) yes . .
N1 H1 0.93(4) no . .
N36 H36 0.96(4) no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 0.950 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 S1 O4 119.74(13) yes . . .
O2 S1 N36 109.61(16) yes . . .
O2 S1 C5 108.42(16) yes . . .
O4 S1 N36 103.53(16) yes . . .
O4 S1 C5 109.23(16) yes . . .
N36 S1 C5 105.37(16) yes . . .
O3 S2 O5 119.80(16) yes . . .
O3 S2 N1 108.54(16) yes . . .
O3 S2 C3 108.12(16) yes . . .
O5 S2 N1 104.29(13) yes . . .
O5 S2 C3 109.03(17) yes . . .
N1 S2 C3 106.26(17) yes . . .
S2 N1 C9 124.8(2) yes . . .
S1 N36 C4 127.1(3) yes . . .
C9 C2 C10 120.6(3) yes . . 2_766
C9 C2 C35 120.0(3) yes . . .
C10 C2 C35 119.4(3) yes 2_766 . .
S2 C3 C14 120.0(3) yes . . .
S2 C3 C16 120.5(3) yes . . .
C14 C3 C16 119.5(4) yes . . .
N36 C4 C8 120.5(3) yes . . .
N36 C4 C35 120.5(3) yes . . .
C8 C4 C35 118.9(3) yes . . .
S1 C5 C7 121.7(3) yes . . .
S1 C5 C11 118.4(3) yes . . .
C7 C5 C11 119.9(4) yes . . .
C8 C6 C9 122.2(3) yes . . .
C5 C7 C13 119.7(3) yes . . .
C4 C8 C6 121.0(3) yes . . .
N1 C9 C2 122.2(3) yes . . .
N1 C9 C6 119.3(3) yes . . .
C2 C9 C6 118.4(3) yes . . .
O1 C10 C2 120.0(3) yes . . 2_766
O1 C10 C35 119.2(3) yes . . .
C2 C10 C35 120.8(3) yes 2_766 . .
C5 C11 C19 120.0(4) yes . . .
C13 C12 C18 122.6(4) yes . . .
C13 C12 C19 118.1(4) yes . . .
C18 C12 C19 119.3(3) yes . . .
C7 C13 C12 120.5(4) yes . . .
C3 C14 C15 119.9(3) yes . . .
C14 C15 C17 121.6(4) yes . . .
C3 C16 C21 120.0(4) yes . . .
C15 C17 C20 119.4(4) yes . . .
C15 C17 C21 117.6(4) yes . . .
C20 C17 C21 123.0(3) yes . . .
C12 C18 C26 112.0(3) yes . . .
C12 C18 C28 110.4(3) yes . . .
C12 C18 C31 107.9(4) yes . . .
C26 C18 C28 108.7(4) yes . . .
C26 C18 C31 109.1(4) yes . . .
C28 C18 C31 108.8(3) yes . . .
C11 C19 C12 121.8(3) yes . . .
C17 C20 C30 109.6(3) yes . . .
C17 C20 C32 109.9(3) yes . . .
C17 C20 C33 112.3(4) yes . . .
C30 C20 C32 108.1(4) yes . . .
C30 C20 C33 109.0(4) yes . . .
C32 C20 C33 107.9(3) yes . . .
C16 C21 C17 121.3(3) yes . . .
C23 C22 C25 121.9(4) yes . . .
C22 C23 C29 119.9(5) yes . . .
C25 C24 C27 118.2(5) yes . . .
C25 C24 C37 106.3(5) yes . . .
C27 C24 C37 135.4(6) yes . . .
C22 C25 C24 119.9(5) yes . . .
C24 C27 C29 120.7(5) yes . . .
C23 C29 C27 119.3(5) yes . . .
C23 C29 C34 106.4(5) yes . . .
C27 C29 C34 134.2(5) yes . . .
C2 C35 C4 119.4(3) yes . . .
C2 C35 C10 119.9(3) yes . . .
C4 C35 C10 120.8(3) yes . . .
S2 N1 H1 116(3) no . . .
C9 N1 H1 107(3) no . . .
S1 N36 H36 122(2) no . . .
C4 N36 H36 105(2) no . . .
C8 C6 H6 118.911 no . . .
C9 C6 H6 118.902 no . . .
C5 C7 H7 120.131 no . . .
C13 C7 H7 120.137 no . . .
C4 C8 H8 119.496 no . . .
C6 C8 H8 119.500 no . . .
C5 C11 H11 119.995 no . . .
C19 C11 H11 119.997 no . . .
C7 C13 H13 119.738 no . . .
C12 C13 H13 119.752 no . . .
C3 C14 H14 120.033 no . . .
C15 C14 H14 120.035 no . . .
C14 C15 H15 119.195 no . . .
C17 C15 H15 119.191 no . . .
C3 C16 H16 119.998 no . . .
C21 C16 H16 119.997 no . . .
C11 C19 H19 119.112 no . . .
C12 C19 H19 119.113 no . . .
C16 C21 H21 119.357 no . . .
C17 C21 H21 119.354 no . . .
C23 C22 H22 119.037 no . . .
C25 C22 H22 119.029 no . . .
C22 C23 H23 120.037 no . . .
C29 C23 H23 120.039 no . . .
C22 C25 H25 120.065 no . . .
C24 C25 H25 120.050 no . . .
C18 C26 H26A 109.475 no . . .
C18 C26 H26B 109.478 no . . .
C18 C26 H26C 109.475 no . . .
H26A C26 H26B 109.462 no . . .
H26A C26 H26C 109.463 no . . .
H26B C26 H26C 109.474 no . . .
C24 C27 H27 119.647 no . . .
C29 C27 H27 119.648 no . . .
C18 C28 H28A 109.471 no . . .
C18 C28 H28B 109.471 no . . .
C18 C28 H28C 109.473 no . . .
H28A C28 H28B 109.468 no . . .
H28A C28 H28C 109.470 no . . .
H28B C28 H28C 109.474 no . . .
C20 C30 H30A 109.465 no . . .
C20 C30 H30B 109.472 no . . .
C20 C30 H30C 109.474 no . . .
H30A C30 H30B 109.465 no . . .
H30A C30 H30C 109.480 no . . .
H30B C30 H30C 109.473 no . . .
C18 C31 H31A 109.472 no . . .
C18 C31 H31B 109.468 no . . .
C18 C31 H31C 109.473 no . . .
H31A C31 H31B 109.471 no . . .
H31A C31 H31C 109.475 no . . .
H31B C31 H31C 109.468 no . . .
C20 C32 H32A 109.468 no . . .
C20 C32 H32B 109.476 no . . .
C20 C32 H32C 109.473 no . . .
H32A C32 H32B 109.475 no . . .
H32A C32 H32C 109.464 no . . .
H32B C32 H32C 109.472 no . . .
C20 C33 H33A 109.467 no . . .
C20 C33 H33B 109.469 no . . .
C20 C33 H33C 109.470 no . . .
H33A C33 H33B 109.476 no . . .
H33A C33 H33C 109.472 no . . .
H33B C33 H33C 109.473 no . . .
C29 C34 H34A 109.476 no . . .
C29 C34 H34B 109.474 no . . .
C29 C34 H34C 109.470 no . . .
H34A C34 H34B 109.474 no . . .
H34A C34 H34C 109.467 no . . .
H34B C34 H34C 109.466 no . . .
C24 C37 H37A 109.468 no . . .
C24 C37 H37B 109.476 no . . .
C24 C37 H37C 109.473 no . . .
H37A C37 H37B 109.464 no . . .
H37A C37 H37C 109.468 no . . .
H37B C37 H37C 109.479 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 S1 N36 C4 -55.5(3) no . . . .
O2 S1 C5 C7 3.1(3) no . . . .
O2 S1 C5 C11 -176.6(2) no . . . .
O4 S1 N36 C4 175.6(2) no . . . .
O4 S1 C5 C7 135.2(2) no . . . .
O4 S1 C5 C11 -44.5(3) no . . . .
N36 S1 C5 C7 -114.2(2) no . . . .
N36 S1 C5 C11 66.1(3) no . . . .
C5 S1 N36 C4 61.0(3) no . . . .
O3 S2 N1 C9 -57.2(3) no . . . .
O3 S2 C3 C14 -164.1(2) no . . . .
O3 S2 C3 C16 17.3(3) no . . . .
O5 S2 N1 C9 174.0(3) no . . . .
O5 S2 C3 C14 -32.3(3) no . . . .
O5 S2 C3 C16 149.1(2) no . . . .
N1 S2 C3 C14 79.5(3) no . . . .
N1 S2 C3 C16 -99.1(2) no . . . .
C3 S2 N1 C9 58.9(3) no . . . .
S2 N1 C9 C2 -141.5(3) no . . . .
S2 N1 C9 C6 42.7(5) no . . . .
S1 N36 C4 C8 21.2(5) no . . . .
S1 N36 C4 C35 -159.3(2) no . . . .
C9 C2 C10 O1 -1.6(6) no . . 2_766 2_766
C9 C2 C10 C35 179.3(3) no . . 2_766 2_766
C10 C2 C9 N1 2.5(6) no 2_766 . . .
C10 C2 C9 C6 178.2(3) no 2_766 . . .
C9 C2 C35 C4 0.6(5) no . . . .
C9 C2 C35 C10 -179.3(3) no . . . .
C35 C2 C9 N1 -178.4(3) no . . . .
C35 C2 C9 C6 -2.6(5) no . . . .
C10 C2 C35 C4 179.7(3) no 2_766 . . .
C10 C2 C35 C10 -0.1(5) no 2_766 . . .
C35 C2 C10 O1 179.3(3) no . . 2_766 2_766
C35 C2 C10 C35 0.1(5) no . . 2_766 2_766
S2 C3 C14 C15 -178.1(2) no . . . .
S2 C3 C16 C21 178.2(2) no . . . .
C14 C3 C16 C21 -0.4(5) no . . . .
C16 C3 C14 C15 0.5(5) no . . . .
N36 C4 C8 C6 178.2(3) no . . . .
N36 C4 C35 C2 -178.1(3) no . . . .
N36 C4 C35 C10 1.8(5) no . . . .
C8 C4 C35 C2 1.4(5) no . . . .
C8 C4 C35 C10 -178.8(3) no . . . .
C35 C4 C8 C6 -1.3(6) no . . . .
S1 C5 C7 C13 179.1(2) no . . . .
S1 C5 C11 C19 180.0(2) no . . . .
C7 C5 C11 C19 0.3(5) no . . . .
C11 C5 C7 C13 -1.2(5) no . . . .
C8 C6 C9 N1 178.7(3) no . . . .
C8 C6 C9 C2 2.8(6) no . . . .
C9 C6 C8 C4 -0.8(6) no . . . .
C5 C7 C13 C12 0.3(5) no . . . .
O1 C10 C35 C2 179.3(3) no . . . .
O1 C10 C35 C4 -0.6(5) no . . . .
C2 C10 C35 C2 0.1(5) no 2_766 . . .
C2 C10 C35 C4 -179.7(3) no 2_766 . . .
C5 C11 C19 C12 1.7(5) no . . . .
C13 C12 C18 C26 -1.3(5) no . . . .
C13 C12 C18 C28 -122.6(4) no . . . .
C13 C12 C18 C31 118.7(4) no . . . .
C18 C12 C13 C7 -176.9(3) no . . . .
C13 C12 C19 C11 -2.6(5) no . . . .
C19 C12 C13 C7 1.6(5) no . . . .
C18 C12 C19 C11 175.9(3) no . . . .
C19 C12 C18 C26 -179.8(3) no . . . .
C19 C12 C18 C28 59.0(4) no . . . .
C19 C12 C18 C31 -59.8(4) no . . . .
C3 C14 C15 C17 -0.1(5) no . . . .
C14 C15 C17 C20 178.9(3) no . . . .
C14 C15 C17 C21 -0.4(5) no . . . .
C3 C16 C21 C17 -0.0(5) no . . . .
C15 C17 C20 C30 -58.8(4) no . . . .
C15 C17 C20 C32 59.8(4) no . . . .
C15 C17 C20 C33 179.9(3) no . . . .
C15 C17 C21 C16 0.4(5) no . . . .
C20 C17 C21 C16 -178.9(3) no . . . .
C21 C17 C20 C30 120.5(4) no . . . .
C21 C17 C20 C32 -120.9(4) no . . . .
C21 C17 C20 C33 -0.8(5) no . . . .
C23 C22 C25 C24 0.4(8) no . . . .
C25 C22 C23 C29 -1.1(8) no . . . .
C22 C23 C29 C27 1.4(8) no . . . .
C22 C23 C29 C34 -175.5(4) no . . . .
C25 C24 C27 C29 0.3(8) no . . . .
C27 C24 C25 C22 0.0(8) no . . . .
C37 C24 C25 C22 178.2(5) no . . . .
C37 C24 C27 C29 -177.2(7) no . . . .
C24 C27 C29 C23 -1.0(8) no . . . .
C24 C27 C29 C34 174.9(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C8 3.130(4) no . .
S2 C6 3.174(4) no . .
O1 N1 2.569(4) no . 2_766
O1 N36 2.536(4) no . .
O1 C4 2.819(4) no . .
O1 C9 2.813(4) no . 2_766
O2 C4 3.183(4) no . .
O2 C7 2.938(5) no . .
O2 C8 3.038(4) no . .
O3 C6 2.981(4) no . .
O3 C9 3.149(4) no . .
O3 C16 2.929(5) no . .
O4 C11 3.053(5) no . .
O5 C14 2.996(5) no . .
N1 C10 2.912(5) no . 2_766
N1 C14 3.416(6) no . .
N36 C10 2.890(4) no . .
N36 C11 3.251(6) no . .
C2 C2 2.926(5) no . 2_766
C2 C8 2.792(5) no . .
C3 C9 3.284(5) no . .
C3 C17 2.803(6) no . .
C4 C5 3.314(6) no . .
C4 C9 2.822(5) no . .
C5 C8 3.490(5) no . .
C5 C12 2.800(6) no . .
C6 C35 2.784(5) no . .
C7 C19 2.763(5) no . .
C10 C10 2.867(5) no . 2_766
C11 C13 2.768(6) no . .
C13 C26 2.863(7) no . .
C13 C31 3.584(5) no . .
C14 C21 2.767(5) no . .
C15 C16 2.764(6) no . .
C15 C30 3.036(6) no . .
C15 C32 3.044(6) no . .
C19 C28 3.040(7) no . .
C19 C31 3.008(6) no . .
C21 C33 2.878(7) no . .
C22 C27 2.716(7) no . .
C23 C24 2.763(7) no . .
C25 C29 2.762(8) no . .
C35 C35 2.909(5) no . 2_766
O1 C27 3.566(6) no . 2_766
O2 C32 3.187(4) no . 2_856
O3 C6 3.086(5) no . 2_756
O3 C8 3.169(5) no . 2_756
O4 C19 3.508(4) no . 2_765
O5 C28 3.442(4) no . 1_556
C2 C23 3.421(7) no . 2_766
C2 C24 3.456(7) no . .
C2 C25 3.596(7) no . .
C2 C27 3.599(6) no . .
C4 C34 3.456(10) no . 2_766
C6 O3 3.086(5) no . 2_756
C6 C37 3.569(11) no . .
C8 O3 3.169(5) no . 2_756
C9 C24 3.523(7) no . .
C9 C37 3.580(12) no . .
C10 C22 3.439(7) no . .
C10 C23 3.544(6) no . .
C10 C27 3.439(7) no . 2_766
C10 C29 3.458(6) no . 2_766
C11 C11 3.479(5) no . 2_765
C19 O4 3.508(4) no . 2_765
C22 C10 3.439(7) no . .
C22 C35 3.448(6) no . .
C23 C2 3.421(7) no . 2_766
C23 C10 3.544(6) no . .
C23 C35 3.578(7) no . 2_766
C24 C2 3.456(7) no . .
C24 C9 3.523(7) no . .
C25 C2 3.596(7) no . .
C25 C35 3.449(7) no . .
C27 O1 3.566(6) no . 2_766
C27 C2 3.599(6) no . .
C27 C10 3.439(7) no . 2_766
C28 O5 3.442(4) no . 1_554
C29 C10 3.458(6) no . 2_766
C29 C35 3.435(7) no . 2_766
C31 C34 3.566(9) no . 2_666
C32 O2 3.187(4) no . 2_856
C34 C4 3.456(10) no . 2_766
C34 C31 3.566(9) no . 2_666
C34 C35 3.600(9) no . 2_766
C34 C37 3.526(15) no . 2_666
C35 C22 3.448(6) no . .
C35 C23 3.578(7) no . 2_766
C35 C25 3.449(7) no . .
C35 C29 3.435(7) no . 2_766
C35 C34 3.600(9) no . 2_766
C37 C6 3.569(11) no . .
C37 C9 3.580(12) no . .
C37 C34 3.526(15) no . 2_666
S1 H7 2.8588 no . .
S1 H8 2.7752 no . .
S1 H11 2.7947 no . .
S2 H6 2.8745 no . .
S2 H14 2.8242 no . .
S2 H16 2.8383 no . .
O1 H1 1.74(4) no . 2_766
O1 H36 1.66(4) no . .
O2 H7 2.5701 no . .
O2 H8 2.3502 no . .
O2 H36 3.37(4) no . .
O3 H6 2.2901 no . .
O3 H16 2.5665 no . .
O3 H1 3.32(4) no . .
O4 H11 2.7856 no . .
O4 H36 2.60(4) no . .
O5 H14 2.6809 no . .
O5 H1 2.56(4) no . .
N1 H6 2.5720 no . .
N1 H14 3.3771 no . .
N36 H8 2.5961 no . .
N36 H11 3.0940 no . .
C2 H6 3.2657 no . .
C2 H1 2.45(4) no . .
C3 H6 3.5718 no . .
C3 H15 3.2502 no . .
C3 H21 3.2553 no . .
C3 H1 3.05(4) no . .
C4 H6 3.2485 no . .
C5 H8 3.1466 no . .
C5 H13 3.2631 no . .
C5 H19 3.2473 no . .
C5 H36 3.21(5) no . .
C6 H16 3.3060 no . .
C6 H1 3.16(4) no . .
C7 H8 3.1392 no . .
C7 H11 3.2522 no . .
C8 H7 3.5289 no . .
C8 H36 3.17(4) no . .
C9 H8 3.2612 no . .
C10 H1 2.39(4) no . 2_766
C10 H36 2.31(4) no . .
C11 H7 3.2546 no . .
C11 H36 3.38(5) no . .
C12 H7 3.2906 no . .
C12 H11 3.2640 no . .
C12 H26A 2.7033 no . .
C12 H26B 3.3667 no . .
C12 H26C 2.7354 no . .
C12 H28A 2.6744 no . .
C12 H28B 2.7213 no . .
C12 H28C 3.3553 no . .
C12 H31A 2.6566 no . .
C12 H31B 3.3431 no . .
C12 H31C 2.6845 no . .
C13 H19 3.2446 no . .
C13 H26A 2.7252 no . .
C13 H26C 2.7982 no . .
C13 H28B 3.5774 no . .
C13 H31C 3.4922 no . .
C14 H16 3.2619 no . .
C14 H1 3.38(5) no . .
C15 H21 3.2511 no . .
C15 H30B 3.2916 no . .
C15 H30C 2.7406 no . .
C15 H32B 2.7482 no . .
C15 H32C 3.3035 no . .
C16 H6 3.4891 no . .
C16 H14 3.2626 no . .
C17 H14 3.2747 no . .
C17 H16 3.2782 no . .
C17 H30A 3.3597 no . .
C17 H30B 2.7026 no . .
C17 H30C 2.7026 no . .
C17 H32A 3.3529 no . .
C17 H32B 2.6954 no . .
C17 H32C 2.6954 no . .
C17 H33A 3.3708 no . .
C17 H33B 2.7296 no . .
C17 H33C 2.7296 no . .
C18 H13 2.7366 no . .
C18 H19 2.6476 no . .
C19 H13 3.2467 no . .
C19 H28A 2.7208 no . .
C19 H28B 3.3337 no . .
C19 H31A 2.6860 no . .
C19 H31C 3.2842 no . .
C20 H15 2.6528 no . .
C20 H21 2.7354 no . .
C21 H15 3.2511 no . .
C21 H30B 3.5450 no . .
C21 H32C 3.5433 no . .
C21 H33B 2.7848 no . .
C21 H33C 2.7748 no . .
C23 H25 3.2322 no . .
C23 H27 3.2197 no . .
C23 H34A 3.1675 no . .
C23 H34B 2.5288 no . .
C23 H34C 2.5288 no . .
C24 H22 3.2142 no . .
C25 H23 3.2331 no . .
C25 H27 3.2444 no . .
C25 H37A 3.1562 no . .
C25 H37B 2.5170 no . .
C25 H37C 2.5169 no . .
C26 H13 2.4912 no . .
C26 H28A 3.3189 no . .
C26 H28B 2.6530 no . .
C26 H28C 2.6530 no . .
C26 H31A 3.3407 no . .
C26 H31B 2.6821 no . .
C26 H31C 2.6822 no . .
C27 H23 3.2221 no . .
C27 H25 3.2548 no . .
C27 H34A 2.8133 no . .
C27 H34B 3.2756 no . .
C27 H34C 3.2443 no . .
C27 H37A 2.8583 no . .
C27 H37B 3.2960 no . .
C27 H37C 3.3155 no . .
C28 H19 2.8358 no . .
C28 H26A 3.3207 no . .
C28 H26B 2.6509 no . .
C28 H26C 2.6509 no . .
C28 H31A 2.6943 no . .
C28 H31B 2.6705 no . .
C28 H31C 3.3453 no . .
C29 H22 3.2126 no . .
C30 H15 2.8630 no . .
C30 H32A 2.6812 no . .
C30 H32B 2.6738 no . .
C30 H32C 3.3555 no . .
C30 H33A 2.6722 no . .
C30 H33B 3.3577 no . .
C30 H33C 2.6975 no . .
C31 H19 2.8622 no . .
C31 H26A 2.6857 no . .
C31 H26B 2.6627 no . .
C31 H26C 3.3471 no . .
C31 H28A 2.6866 no . .
C31 H28B 3.3500 no . .
C31 H28C 2.6664 no . .
C32 H15 2.8654 no . .
C32 H30A 2.6833 no . .
C32 H30B 3.3526 no . .
C32 H30C 2.6788 no . .
C32 H33A 2.6441 no . .
C32 H33B 2.6631 no . .
C32 H33C 3.3313 no . .
C33 H21 2.5020 no . .
C33 H30A 2.6669 no . .
C33 H30B 2.7164 no . .
C33 H30C 3.3519 no . .
C33 H32A 2.6360 no . .
C33 H32B 3.3284 no . .
C33 H32C 2.6779 no . .
C34 H23 2.3667 no . .
C34 H27 2.9201 no . .
C35 H8 3.2841 no . .
C35 H36 2.39(4) no . .
C37 H25 2.3552 no . .
C37 H27 2.9811 no . .
H6 H8 2.2932 no . .
H6 H16 2.9371 no . .
H6 H1 3.4496 no . .
H7 H8 2.7986 no . .
H7 H13 2.3548 no . .
H8 H36 3.4913 no . .
H11 H19 2.3127 no . .
H11 H36 2.9649 no . .
H13 H26A 2.2249 no . .
H13 H26B 3.4559 no . .
H13 H26C 2.2935 no . .
H14 H15 2.3187 no . .
H14 H1 3.1278 no . .
H15 H30B 3.2983 no . .
H15 H30C 2.3047 no . .
H15 H32B 2.3068 no . .
H15 H32C 3.3014 no . .
H16 H21 2.3200 no . .
H19 H28A 2.2553 no . .
H19 H28B 3.2955 no . .
H19 H31A 2.2908 no . .
H19 H31C 3.3333 no . .
H21 H33A 3.4686 no . .
H21 H33B 2.2782 no . .
H21 H33C 2.2688 no . .
H22 H23 2.2944 no . .
H22 H25 2.3021 no . .
H23 H34A 3.3290 no . .
H23 H34B 2.3317 no . .
H23 H34C 2.3752 no . .
H25 H37A 3.3186 no . .
H25 H37B 2.3499 no . .
H25 H37C 2.3318 no . .
H26A H28B 3.5499 no . .
H26A H28C 3.5499 no . .
H26A H31A 3.5758 no . .
H26A H31B 2.9772 no . .
H26A H31C 2.5031 no . .
H26B H28A 3.5466 no . .
H26B H28B 2.9350 no . .
H26B H28C 2.4603 no . .
H26B H31A 3.5585 no . .
H26B H31B 2.4783 no . .
H26B H31C 2.9435 no . .
H26C H28A 3.5466 no . .
H26C H28B 2.4603 no . .
H26C H28C 2.9350 no . .
H26C H31B 3.5736 no . .
H26C H31C 3.5845 no . .
H27 H34A 2.7284 no . .
H27 H34B 3.5733 no . .
H27 H34C 3.5509 no . .
H27 H37A 2.7939 no . .
H28A H31A 2.5144 no . .
H28A H31B 2.9576 no . .
H28A H31C 3.5841 no . .
H28B H31A 3.5933 no . .
H28B H31B 3.5657 no . .
H28C H31A 2.9631 no . .
H28C H31B 2.4670 no . .
H28C H31C 3.5573 no . .
H30A H32A 2.4931 no . .
H30A H32B 2.9551 no . .
H30A H32C 3.5828 no . .
H30A H33A 2.4613 no . .
H30A H33B 3.5638 no . .
H30A H33C 2.9510 no . .
H30B H32A 3.5780 no . .
H30B H32B 3.5702 no . .
H30B H33A 2.9872 no . .
H30B H33C 2.5417 no . .
H30C H31A 2.9506 no . 2_766
H30C H32A 2.9593 no . .
H30C H32B 2.4804 no . .
H30C H32C 3.5759 no . .
H30C H33A 3.5562 no . .
H30C H33C 3.5991 no . .
H32A H33A 2.4276 no . .
H32A H33B 2.9176 no . .
H32A H33C 3.5354 no . .
H32B H33A 3.5332 no . .
H32B H33B 3.5676 no . .
H32C H33A 2.9516 no . .
H32C H33B 2.4928 no . .
H32C H33C 3.5762 no . .
H1 H36 3.31(6) no . 2_766
S1 H15 3.1613 no . 1_554
S1 H26B 3.4107 no . 1_655
S1 H32B 3.3541 no . 1_554
S2 H7 3.2218 no . 2_756
S2 H28B 3.5687 no . 1_556
S2 H33A 3.3558 no . 1_455
O1 H22 3.4988 no . .
O1 H27 3.4204 no . 2_766
O1 H28A 3.3866 no . 2_765
O1 H28B 3.3822 no . 2_765
O2 H15 3.4230 no . 1_554
O2 H26B 2.9603 no . 1_655
O2 H32A 2.8961 no . 2_856
O2 H32B 2.8566 no . 1_554
O2 H32C 2.6146 no . 2_856
O2 H33A 3.4150 no . 2_856
O2 H33B 3.1498 no . 2_856
O3 H6 2.4579 no . 2_756
O3 H7 3.0885 no . 2_756
O3 H8 2.6424 no . 2_756
O3 H33A 2.9222 no . 1_455
O3 H37C 3.4033 no . 2_756
O4 H15 2.7114 no . 1_554
O4 H19 2.5925 no . 2_765
O4 H26B 3.2021 no . 1_655
O4 H28A 2.9659 no . 2_765
O4 H28C 3.1269 no . 1_655
O4 H30C 3.0879 no . 1_554
O4 H31A 3.5683 no . 2_765
O4 H31B 3.3512 no . 1_655
O4 H32B 3.0546 no . 1_554
O5 H7 2.7814 no . 2_756
O5 H13 3.5848 no . 1_556
O5 H26C 2.8619 no . 1_556
O5 H28B 2.5187 no . 1_556
O5 H30A 3.4165 no . 1_455
O5 H32A 3.0569 no . 1_455
O5 H33A 3.3251 no . 1_455
N1 H28B 3.3995 no . 1_556
N1 H30A 3.3318 no . 1_455
N1 H33A 3.5311 no . 1_455
N1 H37A 3.5847 no . .
N1 H37C 3.4143 no . .
N36 H31B 3.3861 no . 1_655
N36 H34A 3.4634 no . 2_766
N36 H34B 3.1645 no . 2_766
C2 H23 3.3085 no . 2_766
C2 H34B 3.4219 no . 2_766
C3 H13 3.3325 no . 2_756
C3 H23 3.2529 no . 2_766
C4 H25 3.4582 no . .
C4 H34A 3.5919 no . 2_766
C4 H34B 2.6772 no . 2_766
C5 H14 3.2620 no . 1_554
C5 H15 3.2152 no . 1_554
C5 H25 3.2493 no . .
C6 H34B 3.3535 no . 2_766
C6 H37C 2.7135 no . .
C7 H14 3.1484 no . 1_554
C7 H25 3.4017 no . .
C8 H25 3.5615 no . .
C8 H33A 3.4646 no . 2_856
C8 H33B 3.3443 no . 2_856
C8 H34B 2.9135 no . 2_766
C8 H37C 3.2117 no . .
C9 H23 3.5026 no . 2_766
C9 H34B 3.5835 no . 2_766
C9 H37C 3.0048 no . .
C10 H22 3.4611 no . .
C11 H11 2.7732 no . 2_765
C11 H14 3.3881 no . 1_554
C11 H19 3.4954 no . 2_765
C11 H22 3.0446 no . .
C11 H25 3.0149 no . .
C12 H14 3.3533 no . 1_554
C12 H25 3.0795 no . .
C13 H14 3.1925 no . 1_554
C13 H25 3.3142 no . .
C14 H13 3.5872 no . 2_756
C14 H22 3.5166 no . 2_766
C14 H23 3.1747 no . 2_766
C15 H22 3.3555 no . 2_766
C15 H23 3.0497 no . 2_766
C16 H13 3.5376 no . 2_756
C16 H23 3.2163 no . 2_766
C16 H33C 3.5107 no . 2_856
C17 H23 3.0190 no . 2_766
C17 H26A 3.4259 no . 2_756
C19 H11 3.0266 no . 2_765
C19 H14 3.4085 no . 1_554
C19 H22 3.1875 no . .
C19 H25 2.9365 no . .
C20 H37A 3.2845 no . 1_655
C21 H23 3.0953 no . 2_766
C21 H26A 3.2501 no . 2_756
C21 H34C 3.4512 no . 2_766
C22 H30B 3.3170 no . 2_766
C22 H30C 3.5416 no . 2_766
C23 H30B 2.9627 no . 2_766
C24 H30B 3.3756 no . 1_455
C25 H31A 3.5736 no . .
C25 H31C 3.2265 no . .
C26 H32A 3.2529 no . 1_454
C26 H32B 3.5200 no . 1_454
C26 H32C 2.9869 no . 2_756
C26 H34A 3.5366 no . 2_666
C27 H30B 3.3300 no . 1_455
C27 H31C 3.5198 no . 2_666
C28 H28C 3.5830 no . 2_665
C28 H30A 3.3436 no . 1_454
C28 H31B 3.4561 no . 2_665
C29 H30B 3.4569 no . 2_766
C29 H31C 3.4568 no . 2_666
C29 H37B 3.3710 no . 2_666
C30 H23 3.5642 no . 2_766
C30 H27 3.1837 no . 1_655
C30 H28B 3.5908 no . 1_656
C30 H28C 3.4567 no . 1_656
C30 H37A 2.6850 no . 1_655
C31 H25 3.4440 no . .
C31 H27 3.2703 no . 2_666
C31 H28C 3.4686 no . 2_665
C31 H34A 2.6070 no . 2_666
C32 H26B 3.3690 no . 1_656
C32 H26B 3.5560 no . 2_756
C32 H26C 3.3823 no . 1_656
C32 H32B 3.5099 no . 2_857
C32 H32C 3.2892 no . 2_857
C33 H8 3.2905 no . 2_856
C33 H16 3.4567 no . 2_856
C33 H37A 2.8177 no . 1_655
C34 H31B 3.4186 no . 2_666
C34 H31C 2.8322 no . 2_666
C34 H33B 3.5425 no . 1_465
C34 H37A 3.5170 no . 2_666
C34 H37B 2.7863 no . 2_666
C35 H34B 2.9739 no . 2_766
C37 H16 3.3411 no . 2_756
C37 H30A 3.5308 no . 1_455
C37 H30B 2.9331 no . 1_455
C37 H31C 3.5072 no . .
C37 H33A 3.5809 no . 1_455
C37 H33C 2.9423 no . 1_455
C37 H34A 3.5204 no . 2_666
C37 H34C 2.8884 no . 2_666
H6 O3 2.4579 no . 2_756
H6 H6 2.8260 no . 2_756
H6 H33A 3.4370 no . 2_856
H6 H37C 2.7698 no . .
H7 S2 3.2218 no . 2_756
H7 O3 3.0885 no . 2_756
H7 O5 2.7814 no . 2_756
H7 H14 3.5722 no . 1_554
H8 O3 2.6424 no . 2_756
H8 C33 3.2905 no . 2_856
H8 H33A 2.7944 no . 2_856
H8 H33B 2.8956 no . 2_856
H8 H34B 3.3193 no . 2_766
H8 H37C 3.5645 no . .
H11 C11 2.7732 no . 2_765
H11 C19 3.0266 no . 2_765
H11 H11 2.2538 no . 2_765
H11 H19 2.7242 no . 2_765
H11 H22 2.8221 no . .
H11 H25 3.4548 no . .
H13 O5 3.5848 no . 1_554
H13 C3 3.3325 no . 2_756
H13 C14 3.5872 no . 2_756
H13 C16 3.5376 no . 2_756
H14 C5 3.2620 no . 1_556
H14 C7 3.1484 no . 1_556
H14 C11 3.3881 no . 1_556
H14 C12 3.3533 no . 1_556
H14 C13 3.1925 no . 1_556
H14 C19 3.4085 no . 1_556
H14 H7 3.5722 no . 1_556
H14 H22 3.5325 no . 2_766
H14 H28B 3.5968 no . 1_556
H15 S1 3.1613 no . 1_556
H15 O2 3.4230 no . 1_556
H15 O4 2.7114 no . 1_556
H15 C5 3.2152 no . 1_556
H15 H22 3.2527 no . 2_766
H15 H23 3.5336 no . 2_766
H16 C33 3.4567 no . 2_856
H16 C37 3.3411 no . 2_756
H16 H33A 3.5488 no . 2_856
H16 H33B 3.5341 no . 2_856
H16 H33C 2.7875 no . 2_856
H16 H37A 3.4105 no . 2_756
H16 H37B 3.1409 no . 2_756
H16 H37C 2.9320 no . 2_756
H19 O4 2.5925 no . 2_765
H19 C11 3.4954 no . 2_765
H19 H11 2.7242 no . 2_765
H19 H22 3.0904 no . .
H19 H25 3.3590 no . .
H21 H21 2.8865 no . 2_856
H21 H26A 3.4136 no . 2_756
H21 H33C 3.1522 no . 2_856
H21 H34C 3.0822 no . 1_645
H21 H34C 3.2982 no . 2_766
H22 O1 3.4988 no . .
H22 C10 3.4611 no . .
H22 C11 3.0446 no . .
H22 C14 3.5166 no . 2_766
H22 C15 3.3555 no . 2_766
H22 C19 3.1875 no . .
H22 H11 2.8221 no . .
H22 H14 3.5325 no . 2_766
H22 H15 3.2527 no . 2_766
H22 H19 3.0904 no . .
H22 H30B 3.4851 no . 2_766
H22 H30C 3.2988 no . 2_766
H22 H31A 3.5851 no . .
H23 C2 3.3085 no . 2_766
H23 C3 3.2529 no . 2_766
H23 C9 3.5026 no . 2_766
H23 C14 3.1747 no . 2_766
H23 C15 3.0497 no . 2_766
H23 C16 3.2163 no . 2_766
H23 C17 3.0190 no . 2_766
H23 C21 3.0953 no . 2_766
H23 C30 3.5642 no . 2_766
H23 H15 3.5336 no . 2_766
H23 H30B 2.9173 no . 2_766
H23 H30C 3.5890 no . 2_766
H25 C4 3.4582 no . .
H25 C5 3.2493 no . .
H25 C7 3.4017 no . .
H25 C8 3.5615 no . .
H25 C11 3.0149 no . .
H25 C12 3.0795 no . .
H25 C13 3.3142 no . .
H25 C19 2.9365 no . .
H25 C31 3.4440 no . .
H25 H11 3.4548 no . .
H25 H19 3.3590 no . .
H25 H31A 3.3046 no . .
H25 H31C 2.8684 no . .
H26A C17 3.4259 no . 2_756
H26A C21 3.2501 no . 2_756
H26A H21 3.4136 no . 2_756
H26A H32C 2.9038 no . 2_756
H26A H33B 3.5489 no . 2_756
H26A H34A 3.0816 no . 2_666
H26B S1 3.4107 no . 1_455
H26B O2 2.9603 no . 1_455
H26B O4 3.2021 no . 1_455
H26B C32 3.3690 no . 1_454
H26B C32 3.5560 no . 2_756
H26B H32A 3.0079 no . 1_454
H26B H32B 2.8405 no . 1_454
H26B H32C 2.5820 no . 2_756
H26B H34A 3.4240 no . 2_666
H26C O5 2.8619 no . 1_554
H26C C32 3.3823 no . 1_454
H26C H32A 2.6280 no . 1_454
H26C H32B 3.3105 no . 1_454
H26C H32C 2.9781 no . 2_756
H27 O1 3.4204 no . 2_766
H27 C30 3.1837 no . 1_455
H27 C31 3.2703 no . 2_666
H27 H30A 2.9531 no . 1_455
H27 H30B 2.7015 no . 1_455
H27 H30C 3.4137 no . 1_455
H27 H31A 3.1332 no . 2_666
H27 H31B 3.1917 no . 2_666
H27 H31C 2.9378 no . 2_666
H28A O1 3.3866 no . 2_765
H28A O4 2.9659 no . 2_765
H28A H28C 3.0803 no . 2_665
H28A H31A 3.5427 no . 2_665
H28A H31B 2.9290 no . 2_665
H28A H36 3.1816 no . 2_765
H28B S2 3.5687 no . 1_554
H28B O1 3.3822 no . 2_765
H28B O5 2.5187 no . 1_554
H28B N1 3.3995 no . 1_554
H28B C30 3.5908 no . 1_454
H28B H14 3.5968 no . 1_554
H28B H30A 2.7903 no . 1_454
H28B H30C 3.5703 no . 1_454
H28B H32A 3.2566 no . 1_454
H28B H1 2.8326 no . 1_554
H28C O4 3.1269 no . 1_455
H28C C28 3.5830 no . 2_665
H28C C30 3.4567 no . 1_454
H28C C31 3.4686 no . 2_665
H28C H28A 3.0803 no . 2_665
H28C H28C 3.2666 no . 2_665
H28C H30A 3.0115 no . 1_454
H28C H30C 3.0007 no . 1_454
H28C H31A 2.9520 no . 2_665
H28C H31B 3.1405 no . 2_665
H28C H32A 3.5703 no . 1_454
H28C H32B 3.5536 no . 1_454
H30A O5 3.4165 no . 1_655
H30A N1 3.3318 no . 1_655
H30A C28 3.3436 no . 1_656
H30A C37 3.5308 no . 1_655
H30A H27 2.9531 no . 1_655
H30A H28B 2.7903 no . 1_656
H30A H28C 3.0115 no . 1_656
H30A H37A 2.6428 no . 1_655
H30A H1 3.2516 no . 1_655
H30B C22 3.3170 no . 2_766
H30B C23 2.9627 no . 2_766
H30B C24 3.3756 no . 1_655
H30B C27 3.3300 no . 1_655
H30B C29 3.4569 no . 2_766
H30B C37 2.9331 no . 1_655
H30B H22 3.4851 no . 2_766
H30B H23 2.9173 no . 2_766
H30B H27 2.7015 no . 1_655
H30B H34C 3.0772 no . 2_766
H30B H37A 2.0533 no . 1_655
H30B H37B 3.3051 no . 1_655
H30C O4 3.0879 no . 1_556
H30C C22 3.5416 no . 2_766
H30C H22 3.2988 no . 2_766
H30C H23 3.5890 no . 2_766
H30C H27 3.4137 no . 1_655
H30C H28B 3.5703 no . 1_656
H30C H28C 3.0007 no . 1_656
H30C H37A 3.5451 no . 1_655
H31A O4 3.5683 no . 2_765
H31A C25 3.5736 no . .
H31A H22 3.5851 no . .
H31A H25 3.3046 no . .
H31A H27 3.1332 no . 2_666
H31A H28A 3.5427 no . 2_665
H31A H28C 2.9520 no . 2_665
H31A H34A 3.2783 no . 2_666
H31B O4 3.3512 no . 1_455
H31B N36 3.3861 no . 1_455
H31B C28 3.4561 no . 2_665
H31B C34 3.4186 no . 2_666
H31B H27 3.1917 no . 2_666
H31B H28A 2.9290 no . 2_665
H31B H28C 3.1405 no . 2_665
H31B H34A 2.4908 no . 2_666
H31B H36 3.2330 no . 1_455
H31C C25 3.2265 no . .
H31C C27 3.5198 no . 2_666
H31C C29 3.4568 no . 2_666
H31C C34 2.8322 no . 2_666
H31C C37 3.5072 no . .
H31C H25 2.8684 no . .
H31C H27 2.9378 no . 2_666
H31C H34A 1.9208 no . 2_666
H31C H34B 3.5105 no . 2_666
H31C H34C 3.1493 no . 2_666
H31C H37B 2.6744 no . .
H32A O2 2.8961 no . 2_856
H32A O5 3.0569 no . 1_655
H32A C26 3.2529 no . 1_656
H32A H26B 3.0079 no . 1_656
H32A H26C 2.6280 no . 1_656
H32A H28B 3.2566 no . 1_656
H32A H28C 3.5703 no . 1_656
H32A H32B 3.4896 no . 2_857
H32A H32C 3.2676 no . 2_857
H32B S1 3.3541 no . 1_556
H32B O2 2.8566 no . 1_556
H32B O4 3.0546 no . 1_556
H32B C26 3.5200 no . 1_656
H32B C32 3.5099 no . 2_857
H32B H26B 2.8405 no . 1_656
H32B H26C 3.3105 no . 1_656
H32B H28C 3.5536 no . 1_656
H32B H32A 3.4896 no . 2_857
H32B H32B 3.5635 no . 2_857
H32B H32C 2.9389 no . 2_857
H32C O2 2.6146 no . 2_856
H32C C26 2.9869 no . 2_756
H32C C32 3.2892 no . 2_857
H32C H26A 2.9038 no . 2_756
H32C H26B 2.5820 no . 2_756
H32C H26C 2.9781 no . 2_756
H32C H32A 3.2676 no . 2_857
H32C H32B 2.9389 no . 2_857
H32C H32C 3.1142 no . 2_857
H33A S2 3.3558 no . 1_655
H33A O2 3.4150 no . 2_856
H33A O3 2.9222 no . 1_655
H33A O5 3.3251 no . 1_655
H33A N1 3.5311 no . 1_655
H33A C8 3.4646 no . 2_856
H33A C37 3.5809 no . 1_655
H33A H6 3.4370 no . 2_856
H33A H8 2.7944 no . 2_856
H33A H16 3.5488 no . 2_856
H33A H37A 2.7979 no . 1_655
H33A H37C 3.5182 no . 1_655
H33B O2 3.1498 no . 2_856
H33B C8 3.3443 no . 2_856
H33B C34 3.5425 no . 1_645
H33B H8 2.8956 no . 2_856
H33B H16 3.5341 no . 2_856
H33B H26A 3.5489 no . 2_756
H33B H34A 3.5891 no . 1_645
H33B H34B 3.0119 no . 1_645
H33B H34C 3.4761 no . 1_645
H33C C16 3.5107 no . 2_856
H33C C37 2.9423 no . 1_655
H33C H16 2.7875 no . 2_856
H33C H21 3.1522 no . 2_856
H33C H34C 3.0649 no . 2_766
H33C H37A 2.2009 no . 1_655
H33C H37B 3.0870 no . 1_655
H33C H37C 3.1370 no . 1_655
H34A N36 3.4634 no . 2_766
H34A C4 3.5919 no . 2_766
H34A C26 3.5366 no . 2_666
H34A C31 2.6070 no . 2_666
H34A C37 3.5204 no . 2_666
H34A H26A 3.0816 no . 2_666
H34A H26B 3.4240 no . 2_666
H34A H31A 3.2783 no . 2_666
H34A H31B 2.4908 no . 2_666
H34A H31C 1.9208 no . 2_666
H34A H33B 3.5891 no . 1_465
H34A H37B 2.6447 no . 2_666
H34B N36 3.1645 no . 2_766
H34B C2 3.4219 no . 2_766
H34B C4 2.6772 no . 2_766
H34B C6 3.3535 no . 2_766
H34B C8 2.9135 no . 2_766
H34B C9 3.5835 no . 2_766
H34B C35 2.9739 no . 2_766
H34B H8 3.3193 no . 2_766
H34B H31C 3.5105 no . 2_666
H34B H33B 3.0119 no . 1_465
H34B H36 3.5147 no . 2_766
H34C C21 3.4512 no . 2_766
H34C C37 2.8884 no . 2_666
H34C H21 3.0822 no . 1_465
H34C H21 3.2982 no . 2_766
H34C H30B 3.0772 no . 2_766
H34C H31C 3.1493 no . 2_666
H34C H33B 3.4761 no . 1_465
H34C H33C 3.0649 no . 2_766
H34C H37A 2.7418 no . 2_666
H34C H37B 2.2273 no . 2_666
H37A N1 3.5847 no . .
H37A C20 3.2845 no . 1_455
H37A C30 2.6850 no . 1_455
H37A C33 2.8177 no . 1_455
H37A C34 3.5170 no . 2_666
H37A H16 3.4105 no . 2_756
H37A H30A 2.6428 no . 1_455
H37A H30B 2.0533 no . 1_455
H37A H30C 3.5451 no . 1_455
H37A H33A 2.7979 no . 1_455
H37A H33C 2.2009 no . 1_455
H37A H34C 2.7418 no . 2_666
H37B C29 3.3710 no . 2_666
H37B C34 2.7863 no . 2_666
H37B H16 3.1409 no . 2_756
H37B H30B 3.3051 no . 1_455
H37B H31C 2.6744 no . .
H37B H33C 3.0870 no . 1_455
H37B H34A 2.6447 no . 2_666
H37B H34C 2.2273 no . 2_666
H37C O3 3.4033 no . 2_756
H37C N1 3.4143 no . .
H37C C6 2.7135 no . .
H37C C8 3.2117 no . .
H37C C9 3.0048 no . .
H37C H6 2.7698 no . .
H37C H8 3.5645 no . .
H37C H16 2.9320 no . 2_756
H37C H33A 3.5182 no . 1_455
H37C H33C 3.1370 no . 1_455
H1 H28B 2.8326 no . 1_556
H1 H30A 3.2516 no . 1_455
H36 H28A 3.1816 no . 2_765
H36 H31B 3.2330 no . 1_655
H36 H34B 3.5147 no . 2_766

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . 2_766 2.569(4) 0.93(4) 1.74(4) 147(4) no
N36 H36 O1 . . . 2.536(4) 0.96(4) 1.66(4) 150(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_151217TT
_database_code_depnum_ccdc_archive 'CCDC 1550148'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H76 N4 O12 S4'
_chemical_formula_moiety         'C68 H76 N4 O12 S4'
_chemical_formula_weight         1269.61
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9459(2)
_cell_length_b                   12.1089(2)
_cell_length_c                   12.9588(3)
_cell_angle_alpha                84.1094(13)
_cell_angle_beta                 72.9530(13)
_cell_angle_gamma                74.0952(13)
_cell_volume                     1578.80(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5746
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      68.24
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.825

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18093
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.569
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5678
_reflns_number_gt                4504
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1685
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5678
_refine_ls_number_parameters     445
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.014
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.02552(7) 0.88961(5) 0.78448(5) 0.0278(2) Uani 1 2 d . . .
S2 S -0.20976(7) 0.71819(5) 1.37746(5) 0.0286(2) Uani 1 2 d . . .
O1 O 0.11874(19) 0.55826(14) 0.79728(14) 0.0363(5) Uani 1 2 d . . .
O2 O 0.11617(18) 0.88246(14) 0.67926(14) 0.0331(4) Uani 1 2 d . . .
O3 O 0.00510(18) 0.98301(14) 0.85223(14) 0.0322(4) Uani 1 2 d . . .
O4 O -0.27931(18) 0.83362(14) 1.36026(14) 0.0338(4) Uani 1 2 d . . .
O5 O -0.27163(18) 0.64824(15) 1.46111(13) 0.0338(4) Uani 1 2 d . . .
O6B O -0.3777(5) 0.6441(4) 1.1049(3) 0.0471(11) Uani 0.65 2 d . . .
O6A O -0.2241(10) 0.3453(7) 0.8416(7) 0.076(3) Uani 0.35 2 d . . .
N1 N 0.0826(2) 0.76694(16) 0.84492(16) 0.0285(5) Uani 1 2 d . . .
N2 N -0.1735(2) 0.64397(17) 1.26857(16) 0.0294(5) Uani 1 2 d . . .
C1 C 0.0631(3) 0.5317(2) 0.89099(19) 0.0274(6) Uani 1 2 d . . .
C2 C 0.0078(3) 0.6187(2) 0.97496(19) 0.0254(5) Uani 1 2 d . . .
C3 C -0.0534(3) 0.5878(2) 1.08231(19) 0.0253(5) Uani 1 2 d . . .
C4 C -0.1074(3) 0.6717(2) 1.16348(19) 0.0268(6) Uani 1 2 d . . .
C5 C -0.0916(3) 0.7830(2) 1.1357(2) 0.0307(6) Uani 1 2 d . . .
C6 C -0.0308(3) 0.8122(2) 1.0330(2) 0.0309(6) Uani 1 2 d . . .
C7 C 0.0178(3) 0.7332(2) 0.95018(19) 0.0272(6) Uani 1 2 d . . .
C8 C -0.1295(3) 0.8865(2) 0.77312(19) 0.0271(6) Uani 1 2 d . . .
C9 C -0.2445(3) 0.9447(2) 0.8450(2) 0.0328(6) Uani 1 2 d . . .
C10 C -0.3658(3) 0.9388(2) 0.8356(2) 0.0352(6) Uani 1 2 d . . .
C11 C -0.1354(3) 0.8221(2) 0.6916(2) 0.0322(6) Uani 1 2 d . . .
C12 C -0.2569(3) 0.8174(2) 0.6844(2) 0.0332(6) Uani 1 2 d . . .
C13 C -0.3752(3) 0.8757(2) 0.7554(2) 0.0319(6) Uani 1 2 d . . .
C14 C -0.5072(3) 0.8675(3) 0.7435(2) 0.0371(7) Uani 1 2 d . . .
C15 C -0.6252(3) 0.9329(3) 0.8305(3) 0.0563(9) Uani 1 2 d . . .
C16 C -0.5203(3) 0.9171(3) 0.6320(2) 0.0429(7) Uani 1 2 d . . .
C17 C -0.5094(3) 0.7405(3) 0.7507(3) 0.0492(8) Uani 1 2 d . . .
C18 C -0.0567(3) 0.7191(2) 1.39469(19) 0.0278(6) Uani 1 2 d . . .
C19 C 0.0270(3) 0.6150(2) 1.4132(2) 0.0353(6) Uani 1 2 d . . .
C20 C 0.1485(3) 0.6127(2) 1.4270(2) 0.0374(7) Uani 1 2 d . . .
C21 C 0.1895(3) 0.7134(2) 1.4216(2) 0.0338(6) Uani 1 2 d . . .
C22 C 0.1023(3) 0.8173(2) 1.4040(2) 0.0372(7) Uani 1 2 d . . .
C23 C -0.0210(3) 0.8207(2) 1.3912(2) 0.0317(6) Uani 1 2 d . . .
C24 C 0.3279(3) 0.7048(3) 1.4309(2) 0.0424(7) Uani 1 2 d . . .
C25 C 0.3421(3) 0.6496(3) 1.5397(2) 0.0451(7) Uani 1 2 d . . .
C26 C 0.3582(3) 0.8218(3) 1.4186(3) 0.0533(9) Uani 1 2 d . . .
C27 C 0.4308(3) 0.6269(3) 1.3406(3) 0.0580(9) Uani 1 2 d . . .
C28A C -0.3459(17) 0.6185(11) 1.0382(14) 0.092(9) Uani 0.35 2 d . . .
C29A C -0.280(2) 0.6258(11) 0.9292(15) 0.082(8) Uani 0.35 2 d . . .
C30A C -0.2405(16) 0.5299(14) 0.8654(8) 0.064(6) Uani 0.35 2 d . . .
C31A C -0.2663(11) 0.4266(11) 0.9105(8) 0.065(5) Uani 0.35 2 d . . .
C32A C -0.3320(11) 0.4193(10) 1.0194(9) 0.069(6) Uani 0.35 2 d . . .
C33A C -0.3718(10) 0.5152(14) 1.0833(7) 0.074(5) Uani 0.35 2 d . . .
C34B C -0.3890(5) 0.7611(4) 1.0796(4) 0.0507(13) Uani 0.65 2 d . . .
C34A C -0.2548(11) 0.2356(8) 0.8783(9) 0.065(3) Uani 0.35 2 d . . .
H5 H -0.12337 0.83808 1.1887 0.0369 Uiso 1 2 calc R . .
H6 H -0.02147 0.88667 1.01763 0.0371 Uiso 1 2 calc R . .
H9 H -0.24072 0.98743 0.89909 0.0393 Uiso 1 2 calc R . .
H10 H -0.4429 0.978 0.88428 0.0422 Uiso 1 2 calc R . .
H11 H -0.05824 0.78308 0.64293 0.0387 Uiso 1 2 calc R . .
H12 H -0.26034 0.77395 0.63063 0.0398 Uiso 1 2 calc R . .
H15A H -0.70562 0.92537 0.81975 0.0676 Uiso 1 2 calc R . .
H15B H -0.61848 0.90191 0.9004 0.0676 Uiso 1 2 calc R . .
H15C H -0.62556 1.01267 0.82591 0.0676 Uiso 1 2 calc R . .
H16A H -0.60307 0.91237 0.6238 0.0515 Uiso 1 2 calc R . .
H16B H -0.51703 0.99602 0.62594 0.0515 Uiso 1 2 calc R . .
H16C H -0.449 0.87398 0.57668 0.0515 Uiso 1 2 calc R . .
H17A H -0.59221 0.73476 0.74323 0.0590 Uiso 1 2 calc R . .
H17B H -0.43837 0.69935 0.69386 0.0590 Uiso 1 2 calc R . .
H17C H -0.49908 0.70795 0.81928 0.0590 Uiso 1 2 calc R . .
H19 H 0.0017 0.54708 1.41641 0.0424 Uiso 1 2 calc R . .
H20 H 0.20402 0.54267 1.44003 0.0448 Uiso 1 2 calc R . .
H22 H 0.1269 0.88553 1.40079 0.0446 Uiso 1 2 calc R . .
H23 H -0.07836 0.89054 1.38033 0.0381 Uiso 1 2 calc R . .
H25A H 0.32307 0.57587 1.54754 0.0541 Uiso 1 2 calc R . .
H25B H 0.43086 0.64024 1.54309 0.0541 Uiso 1 2 calc R . .
H25C H 0.28134 0.69799 1.59692 0.0541 Uiso 1 2 calc R . .
H26A H 0.44566 0.8128 1.42491 0.0640 Uiso 1 2 calc R . .
H26B H 0.35278 0.85525 1.34912 0.0640 Uiso 1 2 calc R . .
H26C H 0.2952 0.87122 1.47413 0.0640 Uiso 1 2 calc R . .
H27A H 0.41307 0.55269 1.34721 0.0696 Uiso 1 2 calc R . .
H27B H 0.42522 0.66098 1.27136 0.0696 Uiso 1 2 calc R . .
H27C H 0.51799 0.61856 1.34723 0.0696 Uiso 1 2 calc R . .
C31B C -0.3358(6) 0.5725(4) 1.0231(5) 0.0385(15) Uani 0.65 2 d . . .
C32B C -0.2838(8) 0.6040(4) 0.9163(5) 0.0399(17) Uani 0.65 2 d . . .
C33B C -0.2399(8) 0.5231(6) 0.8361(4) 0.049(2) Uani 0.65 2 d . . .
C28B C -0.2480(5) 0.4106(5) 0.8626(4) 0.0405(14) Uani 0.65 2 d . . .
C29B C -0.2999(5) 0.3791(4) 0.9693(4) 0.0463(16) Uani 0.65 2 d . . .
C30B C -0.3438(5) 0.4601(4) 1.0496(3) 0.0460(18) Uani 0.65 2 d . . .
H28A H -0.37252 0.68265 1.08088 0.1100 Uiso 0.35 2 calc R . .
H29A H -0.26295 0.69489 0.89903 0.0988 Uiso 0.35 2 calc R . .
H30A H -0.19656 0.53479 0.79246 0.0771 Uiso 0.35 2 calc R . .
H32A H -0.3493 0.35021 1.04959 0.0828 Uiso 0.35 2 calc R . .
H33A H -0.41569 0.5103 1.15616 0.0887 Uiso 0.35 2 calc R . .
H34A H -0.21816 0.18295 0.81986 0.0785 Uiso 0.35 2 calc R . .
H34B H -0.21751 0.20475 0.93685 0.0785 Uiso 0.35 2 calc R . .
H34C H -0.34898 0.2468 0.90241 0.0785 Uiso 0.35 2 calc R . .
H28B H -0.21861 0.35645 0.80884 0.0485 Uiso 0.65 2 calc R . .
H29B H -0.30531 0.30387 0.98702 0.0555 Uiso 0.65 2 calc R . .
H30B H -0.37858 0.439 1.12101 0.0552 Uiso 0.65 2 calc R . .
H32B H -0.27843 0.67928 0.89862 0.0479 Uiso 0.65 2 calc R . .
H33B H -0.20516 0.54416 0.76464 0.0592 Uiso 0.65 2 calc R . .
H34D H -0.41992 0.80337 1.14497 0.0608 Uiso 0.65 2 calc R . .
H34E H -0.30423 0.7719 1.03902 0.0608 Uiso 0.65 2 calc R . .
H34F H -0.45071 0.78805 1.03731 0.0608 Uiso 0.65 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O2 1.4266(17) yes . .
S1 O3 1.432(2) yes . .
S1 N1 1.658(2) yes . .
S1 C8 1.756(3) yes . .
S2 O4 1.4266(17) yes . .
S2 O5 1.4306(18) yes . .
S2 N2 1.641(2) yes . .
S2 C18 1.757(3) yes . .
O1 C1 1.242(3) yes . .
O6B C34B 1.401(7) yes . .
O6B C31B 1.331(7) yes . .
O6A C31A 1.292(15) yes . .
O6A C34A 1.458(14) yes . .
N1 C7 1.417(3) yes . .
N2 C4 1.397(3) yes . .
C1 C2 1.470(3) yes . .
C1 C3 1.478(4) yes . 2_567
C2 C3 1.417(3) yes . .
C2 C7 1.417(4) yes . .
C3 C4 1.419(3) yes . .
C4 C5 1.403(4) yes . .
C5 C6 1.361(3) yes . .
C6 C7 1.395(3) yes . .
C8 C9 1.382(3) yes . .
C8 C11 1.402(4) yes . .
C9 C10 1.390(5) yes . .
C10 C13 1.394(4) yes . .
C11 C12 1.376(5) yes . .
C12 C13 1.399(3) yes . .
C13 C14 1.527(5) yes . .
C14 C15 1.528(4) yes . .
C14 C16 1.538(4) yes . .
C14 C17 1.538(5) yes . .
C18 C19 1.386(4) yes . .
C18 C23 1.382(4) yes . .
C19 C20 1.386(5) yes . .
C20 C21 1.400(5) yes . .
C21 C22 1.399(4) yes . .
C21 C24 1.530(5) yes . .
C22 C23 1.396(5) yes . .
C24 C25 1.530(4) yes . .
C24 C26 1.524(5) yes . .
C24 C27 1.549(4) yes . .
C28A C29A 1.39(2) yes . .
C28A C33A 1.39(2) yes . .
C29A C30A 1.39(2) yes . .
C30A C31A 1.39(2) yes . .
C31A C32A 1.390(13) yes . .
C32A C33A 1.390(19) yes . .
C31B C32B 1.390(8) yes . .
C31B C30B 1.390(7) yes . .
C32B C33B 1.390(8) yes . .
C33B C28B 1.390(9) yes . .
C28B C29B 1.390(7) yes . .
C29B C30B 1.390(7) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 S1 O3 120.13(12) yes . . .
O2 S1 N1 103.67(10) yes . . .
O2 S1 C8 108.80(13) yes . . .
O3 S1 N1 109.20(11) yes . . .
O3 S1 C8 107.69(12) yes . . .
N1 S1 C8 106.59(12) yes . . .
O4 S2 O5 119.84(10) yes . . .
O4 S2 N2 109.91(11) yes . . .
O4 S2 C18 108.56(13) yes . . .
O5 S2 N2 103.13(11) yes . . .
O5 S2 C18 109.11(12) yes . . .
N2 S2 C18 105.31(12) yes . . .
C34B O6B C31B 117.4(4) yes . . .
C31A O6A C34A 117.7(9) yes . . .
S1 N1 C7 123.50(15) yes . . .
S2 N2 C4 127.2(2) yes . . .
O1 C1 C2 120.1(2) yes . . .
O1 C1 C3 119.7(2) yes . . 2_567
C2 C1 C3 120.2(2) yes . . 2_567
C1 C2 C3 120.0(2) yes . . .
C1 C2 C7 120.5(2) yes . . .
C3 C2 C7 119.4(2) yes . . .
C1 C3 C2 119.8(2) yes 2_567 . .
C1 C3 C4 120.1(2) yes 2_567 . .
C2 C3 C4 120.2(2) yes . . .
N2 C4 C3 120.9(2) yes . . .
N2 C4 C5 120.8(2) yes . . .
C3 C4 C5 118.2(2) yes . . .
C4 C5 C6 121.6(2) yes . . .
C5 C6 C7 121.6(2) yes . . .
N1 C7 C2 121.4(2) yes . . .
N1 C7 C6 119.6(2) yes . . .
C2 C7 C6 118.9(2) yes . . .
S1 C8 C9 120.6(2) yes . . .
S1 C8 C11 119.25(18) yes . . .
C9 C8 C11 120.2(3) yes . . .
C8 C9 C10 119.4(3) yes . . .
C9 C10 C13 121.9(2) yes . . .
C8 C11 C12 119.2(2) yes . . .
C11 C12 C13 122.1(3) yes . . .
C10 C13 C12 117.2(3) yes . . .
C10 C13 C14 122.9(2) yes . . .
C12 C13 C14 119.9(3) yes . . .
C13 C14 C15 112.5(3) yes . . .
C13 C14 C16 108.9(2) yes . . .
C13 C14 C17 109.1(2) yes . . .
C15 C14 C16 108.9(2) yes . . .
C15 C14 C17 108.8(3) yes . . .
C16 C14 C17 108.7(3) yes . . .
S2 C18 C19 118.1(2) yes . . .
S2 C18 C23 121.1(2) yes . . .
C19 C18 C23 120.8(3) yes . . .
C18 C19 C20 119.6(3) yes . . .
C19 C20 C21 121.4(2) yes . . .
C20 C21 C22 117.7(3) yes . . .
C20 C21 C24 119.0(2) yes . . .
C22 C21 C24 123.2(3) yes . . .
C21 C22 C23 121.3(3) yes . . .
C18 C23 C22 119.2(2) yes . . .
C21 C24 C25 110.0(2) yes . . .
C21 C24 C26 112.0(2) yes . . .
C21 C24 C27 108.8(3) yes . . .
C25 C24 C26 109.4(3) yes . . .
C25 C24 C27 108.1(2) yes . . .
C26 C24 C27 108.5(3) yes . . .
C29A C28A C33A 120.0(13) yes . . .
C28A C29A C30A 120.0(14) yes . . .
C29A C30A C31A 120.0(11) yes . . .
O6A C31A C30A 113.1(9) yes . . .
O6A C31A C32A 126.9(12) yes . . .
C30A C31A C32A 120.0(11) yes . . .
C31A C32A C33A 120.0(11) yes . . .
C28A C33A C32A 120.0(10) yes . . .
O6B C31B C32B 123.8(5) yes . . .
O6B C31B C30B 116.2(5) yes . . .
C32B C31B C30B 120.0(5) yes . . .
C31B C32B C33B 120.0(5) yes . . .
C32B C33B C28B 120.0(5) yes . . .
C33B C28B C29B 120.0(5) yes . . .
C28B C29B C30B 120.0(5) yes . . .
C31B C30B C29B 120.0(4) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160622TT
_database_code_depnum_ccdc_archive 'CCDC 1576402'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H84 N4 O10 S4'
_chemical_formula_moiety         'C72 H84 N4 O10 S4'
_chemical_formula_weight         1293.72
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0418(5)
_cell_length_b                   12.4363(5)
_cell_length_c                   12.5998(5)
_cell_angle_alpha                88.953(2)
_cell_angle_beta                 77.1337(19)
_cell_angle_gamma                77.137(2)
_cell_volume                     1643.53(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5438
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      68.14
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688.00
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.912

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18879
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_theta_max         68.191
_diffrn_reflns_theta_min         3.600
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5879
_reflns_number_gt                2896
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2879
_refine_ls_wR_factor_gt          0.2278
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5879
_refine_ls_number_parameters     429
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1541P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.19856(12) 0.77583(10) 0.11697(10) 0.0634(4) Uani 1 1 d . . . . .
S2 S -0.06558(12) 0.62683(10) 0.70117(10) 0.0653(4) Uani 1 1 d . . . . .
O1 O 0.1173(3) 1.0489(2) 0.3000(3) 0.0633(9) Uani 1 1 d . . . . .
O2 O 0.2586(3) 0.6640(2) 0.1307(3) 0.0688(10) Uani 1 1 d . . . . .
O3 O -0.1489(3) 0.6443(3) 0.8063(3) 0.0700(9) Uani 1 1 d . . . . .
O42 O 0.2612(3) 0.8411(3) 0.0367(2) 0.0661(9) Uani 1 1 d . . . . .
O43 O -0.0783(3) 0.5461(3) 0.6272(3) 0.0799(11) Uani 1 1 d . . . . .
N39 N -0.0887(4) 0.7475(3) 0.6454(3) 0.0605(11) Uani 1 1 d . . . . .
N40 N 0.1725(4) 0.8482(4) 0.2308(3) 0.0610(11) Uani 1 1 d . . . . .
C3 C -0.0118(4) 0.8870(4) 0.5206(4) 0.0533(11) Uani 1 1 d . . . . .
C4 C 0.0870(4) 0.7206(4) 0.3587(4) 0.0609(12) Uani 1 1 d . . . . .
H4 H 0.1214 0.6633 0.3043 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0510(4) 0.9129(4) 0.4164(4) 0.0524(11) Uani 1 1 d . . . . .
C6 C 0.0234(4) 0.6964(4) 0.4583(4) 0.0615(12) Uani 1 1 d . . . . .
H6 H 0.0111 0.6237 0.4711 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1033(4) 0.8268(4) 0.3341(4) 0.0566(12) Uani 1 1 d . . . . .
C8 C 0.0473(5) 0.7794(4) 0.0948(4) 0.0598(12) Uani 1 1 d . . . . .
C9 C -0.0246(4) 0.7776(4) 0.5430(4) 0.0564(12) Uani 1 1 d . . . . .
C10 C 0.0925(5) 0.5979(4) 0.7166(4) 0.0664(14) Uani 1 1 d . . . . .
C11 C -0.3377(6) 0.8091(6) 0.0526(5) 0.0884(18) Uani 1 1 d . . . . .
C12 C -0.1276(6) 0.6953(5) 0.0906(4) 0.0785(15) Uani 1 1 d . . . . .
H12 H -0.1629 0.6318 0.0993 0.094 Uiso 1 1 calc R U . . .
C13 C -0.1986(5) 0.7936(5) 0.0619(4) 0.0763(15) Uani 1 1 d . . . . .
C14 C -0.0044(5) 0.6881(5) 0.1069(4) 0.0766(15) Uani 1 1 d . . . . .
H14 H 0.0431 0.6201 0.1263 0.092 Uiso 1 1 calc R U . . .
C15 C -0.2465(5) 0.9401(6) 0.3546(5) 0.0895(19) Uani 1 1 d . . . . .
H15 H -0.2093 0.9027 0.2861 0.107 Uiso 1 1 calc R U . . .
C16 C 0.1901(6) 0.5407(5) 0.6358(5) 0.0880(18) Uani 1 1 d . . . . .
H16 H 0.1723 0.5114 0.5733 0.106 Uiso 1 1 calc R U . . .
C17 C -0.3569(6) 0.8666(5) -0.0519(5) 0.0957(19) Uani 1 1 d . . . . .
H17A H -0.3487 0.9431 -0.0469 0.115 Uiso 1 1 calc R U . . .
H17B H -0.4421 0.8658 -0.0623 0.115 Uiso 1 1 calc R U . . .
H17C H -0.2924 0.8280 -0.1138 0.115 Uiso 1 1 calc R U . . .
C18 C -0.2944(5) 0.8823(7) 0.4404(5) 0.092(2) Uani 1 1 d . . . . .
C19 C -0.0223(6) 0.8772(5) 0.0663(5) 0.0924(19) Uani 1 1 d . . . . .
H19 H 0.0135 0.9404 0.0573 0.111 Uiso 1 1 calc R U . . .
C20 C 0.1192(6) 0.6327(6) 0.8084(5) 0.108(2) Uani 1 1 d . . . . .
H20 H 0.0525 0.6693 0.8660 0.130 Uiso 1 1 calc R U . . .
C21 C 0.3134(6) 0.5267(5) 0.6469(5) 0.098(2) Uani 1 1 d . . . . .
H21 H 0.3805 0.4896 0.5897 0.117 Uiso 1 1 calc R U . . .
C22 C -0.3479(9) 1.0508(14) 0.5487(10) 0.168(7) Uani 1 1 d . . . . .
H22 H -0.3827 1.0889 0.6172 0.202 Uiso 1 1 calc R U . . .
C23 C 0.3437(6) 0.5641(6) 0.7370(5) 0.098(2) Uani 1 1 d . . . . .
C24 C -0.1444(6) 0.8846(6) 0.0507(5) 0.099(2) Uani 1 1 d . . . . .
H24 H -0.1916 0.9532 0.0321 0.119 Uiso 1 1 calc R U . . .
C25 C 0.4993(6) 0.5549(6) 0.8577(5) 0.104(2) Uani 1 1 d . . . . .
H25A H 0.4526 0.6256 0.8945 0.124 Uiso 1 1 calc R U . . .
H25B H 0.5902 0.5447 0.8568 0.124 Uiso 1 1 calc R U . . .
H25C H 0.4666 0.4947 0.8967 0.124 Uiso 1 1 calc R U . . .
C26 C -0.2500(6) 1.0496(7) 0.3638(7) 0.101(2) Uani 1 1 d . . . . .
C27 C -0.3735(6) 0.6952(6) 0.0514(6) 0.114(2) Uani 1 1 d . . . . .
H27A H -0.3114 0.6468 -0.0055 0.137 Uiso 1 1 calc R U . . .
H27B H -0.4588 0.7053 0.0366 0.137 Uiso 1 1 calc R U . . .
H27C H -0.3731 0.6617 0.1224 0.137 Uiso 1 1 calc R U . . .
C28 C 0.2448(6) 0.6143(7) 0.8170(5) 0.128(3) Uani 1 1 d . . . . .
H28 H 0.2624 0.6381 0.8821 0.154 Uiso 1 1 calc R U . . .
C29 C -0.2932(7) 0.7642(7) 0.4249(6) 0.106(2) Uani 0.9 1 d . . P . .
H29A H -0.3310 0.7354 0.4943 0.127 Uiso 0.9 1 calc R U P . .
H29B H -0.3428 0.7566 0.3709 0.127 Uiso 0.9 1 calc R U P . .
H29C H -0.2052 0.7226 0.3991 0.127 Uiso 0.9 1 calc R U P . .
C30 C -0.4231(6) 0.8789(7) 0.1506(5) 0.125(3) Uani 1 1 d . . . . .
H30A H -0.4014 0.9511 0.1506 0.150 Uiso 1 1 calc R U . . .
H30B H -0.4104 0.8416 0.2177 0.150 Uiso 1 1 calc R U . . .
H30C H -0.5125 0.8888 0.1464 0.150 Uiso 1 1 calc R U . . .
C31 C 0.5668(7) 0.4445(11) 0.6877(6) 0.239(7) Uani 1 1 d . . . . .
H31A H 0.5457 0.3820 0.7308 0.287 Uiso 1 1 calc R U . . .
H31B H 0.6569 0.4444 0.6814 0.287 Uiso 1 1 calc R U . . .
H31C H 0.5508 0.4379 0.6149 0.287 Uiso 1 1 calc R U . . .
C32 C 0.4822(6) 0.5545(8) 0.7451(6) 0.131(3) Uani 1 1 d . . . . .
C33 C -0.4047(9) 0.9035(10) 0.6386(8) 0.137(4) Uani 0.75 1 d . . P . .
H33A H -0.4312 0.9644 0.6930 0.164 Uiso 0.75 1 calc R U P . .
H33B H -0.4796 0.8776 0.6300 0.164 Uiso 0.75 1 calc R U P . .
H33C H -0.3445 0.8429 0.6626 0.164 Uiso 0.75 1 calc R U P . .
C35 C -0.1962(11) 1.1106(10) 0.2632(12) 0.158(5) Uani 0.75 1 d . . P . .
H35A H -0.2059 1.1883 0.2833 0.189 Uiso 0.75 1 calc R U P . .
H35B H -0.1057 1.0768 0.2357 0.189 Uiso 0.75 1 calc R U P . .
H35C H -0.2429 1.1057 0.2064 0.189 Uiso 0.75 1 calc R U P . .
C36 C -0.3263(13) 1.2144(10) 0.4946(13) 0.152(6) Uani 0.6 1 d . . P . .
H36A H -0.2935 1.2580 0.4339 0.182 Uiso 0.6 1 calc R U P . .
H36B H -0.4187 1.2416 0.5191 0.182 Uiso 0.6 1 calc R U P . .
H36C H -0.2854 1.2212 0.5549 0.182 Uiso 0.6 1 calc R U P . .
C37 C 0.5294(10) 0.6429(15) 0.6860(13) 0.341(12) Uani 1 1 d . . . . .
H37A H 0.5150 0.7064 0.7358 0.409 Uiso 1 1 calc R U . . .
H37B H 0.4842 0.6644 0.6275 0.409 Uiso 1 1 calc R U . . .
H37C H 0.6208 0.6178 0.6546 0.409 Uiso 1 1 calc R U . . .
C41 C 0.0618(4) 1.0253(4) 0.3945(4) 0.0545(11) Uani 1 1 d . . . . .
C44 C -0.3005(9) 1.1069(9) 0.4615(10) 0.136(4) Uani 1 1 d . . . . .
C45 C -0.3469(6) 0.9396(10) 0.5405(6) 0.119(3) Uani 1 1 d . . . . .
H40 H 0.179(7) 0.920(6) 0.228(6) 0.14(3) Uiso 1 1 d . . . . .
H39 H -0.106(4) 0.804(3) 0.680(3) 0.036(11) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.426(3) . ?
S1 O42 1.438(3) . ?
S1 N40 1.642(4) . ?
S1 C8 1.745(5) . ?
S2 O3 1.424(3) . ?
S2 O43 1.433(3) . ?
S2 N39 1.638(4) . ?
S2 C10 1.755(5) . ?
O1 C41 1.273(5) . ?
N39 C9 1.413(6) . ?
N39 H39 0.80(4) . ?
N40 C7 1.408(6) . ?
N40 H40 0.91(7) . ?
C3 C5 1.410(6) . ?
C3 C9 1.415(6) . ?
C3 C41 1.467(6) 2_576 ?
C4 C6 1.359(6) . ?
C4 C7 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.433(6) . ?
C5 C41 1.445(6) . ?
C6 C9 1.410(6) . ?
C6 H6 0.9500 . ?
C8 C14 1.372(7) . ?
C8 C19 1.374(7) . ?
C10 C20 1.357(7) . ?
C10 C16 1.379(7) . ?
C11 C30 1.524(8) . ?
C11 C13 1.535(8) . ?
C11 C17 1.521(8) . ?
C11 C27 1.554(9) . ?
C12 C13 1.387(7) . ?
C12 C14 1.404(7) . ?
C12 H12 0.9500 . ?
C13 C24 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C26 1.360(9) . ?
C15 C18 1.361(9) . ?
C15 H15 0.9500 . ?
C16 C21 1.372(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C45 1.399(10) . ?
C18 C29 1.481(10) . ?
C19 C24 1.388(8) . ?
C19 H19 0.9500 . ?
C20 C28 1.383(8) . ?
C20 H20 0.9500 . ?
C21 C23 1.369(9) . ?
C21 H21 0.9500 . ?
C22 C44 1.358(15) . ?
C22 C45 1.386(15) . ?
C22 H22 0.9500 . ?
C23 C28 1.352(8) . ?
C23 C32 1.533(9) . ?
C24 H24 0.9500 . ?
C25 C32 1.473(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C44 1.373(11) . ?
C26 C35 1.538(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.560(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.444(13) . ?
C33 C45 1.376(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C44 1.356(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C3 1.467(6) 2_576 ?

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
O2 S1 O42 120.28(19) . . ?
O2 S1 N40 110.1(2) . . ?
O42 S1 N40 103.3(2) . . ?
O2 S1 C8 108.6(2) . . ?
O42 S1 C8 108.7(2) . . ?
N40 S1 C8 104.9(2) . . ?
O3 S2 O43 119.5(2) . . ?
O3 S2 N39 104.6(2) . . ?
O43 S2 N39 108.4(2) . . ?
O3 S2 C10 108.7(2) . . ?
O43 S2 C10 108.8(2) . . ?
N39 S2 C10 106.0(2) . . ?
C9 N39 S2 128.0(3) . . ?
C9 N39 H39 102(3) . . ?
S2 N39 H39 123(3) . . ?
C7 N40 S1 127.2(4) . . ?
C7 N40 H40 110(4) . . ?
S1 N40 H40 119(4) . . ?
C5 C3 C9 120.3(4) . . ?
C5 C3 C41 118.9(4) . 2_576 ?
C9 C3 C41 120.7(4) . 2_576 ?
C6 C4 C7 121.9(5) . . ?
C6 C4 H4 119.0 . . ?
C7 C4 H4 119.0 . . ?
C3 C5 C7 119.2(4) . . ?
C3 C5 C41 119.6(4) . . ?
C7 C5 C41 121.2(4) . . ?
C4 C6 C9 121.0(5) . . ?
C4 C6 H6 119.5 . . ?
C9 C6 H6 119.5 . . ?
C4 C7 N40 120.3(4) . . ?
C4 C7 C5 118.8(4) . . ?
N40 C7 C5 120.9(4) . . ?
C14 C8 C19 119.5(5) . . ?
C14 C8 S1 121.8(4) . . ?
C19 C8 S1 118.8(4) . . ?
N39 C9 C3 122.7(4) . . ?
N39 C9 C6 118.6(4) . . ?
C3 C9 C6 118.7(4) . . ?
C20 C10 C16 119.5(6) . . ?
C20 C10 S2 119.8(4) . . ?
C16 C10 S2 120.6(5) . . ?
C30 C11 C13 108.4(5) . . ?
C30 C11 C17 109.7(6) . . ?
C13 C11 C17 110.4(5) . . ?
C30 C11 C27 109.5(6) . . ?
C13 C11 C27 110.2(5) . . ?
C17 C11 C27 108.6(5) . . ?
C13 C12 C14 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C14 C12 H12 119.4 . . ?
C12 C13 C24 117.8(5) . . ?
C12 C13 C11 123.4(6) . . ?
C24 C13 C11 118.6(6) . . ?
C8 C14 C12 119.9(5) . . ?
C8 C14 H14 120.1 . . ?
C12 C14 H14 120.1 . . ?
C26 C15 C18 122.2(7) . . ?
C26 C15 H15 118.9 . . ?
C18 C15 H15 118.9 . . ?
C10 C16 C21 119.1(6) . . ?
C10 C16 H16 120.5 . . ?
C21 C16 H16 120.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 C45 117.3(8) . . ?
C15 C18 C29 120.0(6) . . ?
C45 C18 C29 122.6(8) . . ?
C8 C19 C24 120.7(6) . . ?
C8 C19 H19 119.6 . . ?
C24 C19 H19 119.6 . . ?
C10 C20 C28 119.2(6) . . ?
C10 C20 H20 120.4 . . ?
C28 C20 H20 120.4 . . ?
C23 C21 C16 122.7(6) . . ?
C23 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
C44 C22 C45 121.8(11) . . ?
C44 C22 H22 119.1 . . ?
C45 C22 H22 119.1 . . ?
C28 C23 C21 116.4(6) . . ?
C28 C23 C32 121.5(7) . . ?
C21 C23 C32 122.1(6) . . ?
C19 C24 C13 121.0(6) . . ?
C19 C24 H24 119.5 . . ?
C13 C24 H24 119.5 . . ?
C32 C25 H25A 109.5 . . ?
C32 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C32 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 C44 121.2(9) . . ?
C15 C26 C35 119.6(8) . . ?
C44 C26 C35 119.2(10) . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C20 123.0(6) . . ?
C23 C28 H28 118.5 . . ?
C20 C28 H28 118.5 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C25 110.5(10) . . ?
C37 C32 C23 108.8(6) . . ?
C25 C32 C23 113.9(6) . . ?
C37 C32 C31 106.6(10) . . ?
C25 C32 C31 107.3(6) . . ?
C23 C32 C31 109.5(8) . . ?
C45 C33 H33A 109.5 . . ?
C45 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C45 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C36 H36A 109.5 . . ?
C44 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C44 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C41 C5 119.6(4) . . ?
O1 C41 C3 119.0(4) . 2_576 ?
C5 C41 C3 121.4(4) . 2_576 ?
C22 C44 C36 106.8(14) . . ?
C22 C44 C26 117.8(11) . . ?
C36 C44 C26 135.1(15) . . ?
C33 C45 C18 129.8(12) . . ?
C33 C45 C22 110.5(11) . . ?
C18 C45 C22 119.7(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S2 N39 C9 176.2(4) . . . . ?
O43 S2 N39 C9 -55.2(5) . . . . ?
C10 S2 N39 C9 61.4(5) . . . . ?
O2 S1 N40 C7 -56.4(4) . . . . ?
O42 S1 N40 C7 173.9(4) . . . . ?
C8 S1 N40 C7 60.2(4) . . . . ?
C9 C3 C5 C7 -0.9(6) . . . . ?
C41 C3 C5 C7 178.2(4) 2_576 . . . ?
C9 C3 C5 C41 179.2(4) . . . . ?
C41 C3 C5 C41 -1.7(7) 2_576 . . . ?
C7 C4 C6 C9 -2.7(7) . . . . ?
C6 C4 C7 N40 178.4(4) . . . . ?
C6 C4 C7 C5 -0.1(7) . . . . ?
S1 N40 C7 C4 23.1(6) . . . . ?
S1 N40 C7 C5 -158.4(4) . . . . ?
C3 C5 C7 C4 1.9(6) . . . . ?
C41 C5 C7 C4 -178.2(4) . . . . ?
C3 C5 C7 N40 -176.6(4) . . . . ?
C41 C5 C7 N40 3.3(6) . . . . ?
O2 S1 C8 C14 8.9(5) . . . . ?
O42 S1 C8 C14 141.4(4) . . . . ?
N40 S1 C8 C14 -108.7(4) . . . . ?
O2 S1 C8 C19 -172.3(4) . . . . ?
O42 S1 C8 C19 -39.8(5) . . . . ?
N40 S1 C8 C19 70.1(5) . . . . ?
S2 N39 C9 C3 -153.1(4) . . . . ?
S2 N39 C9 C6 29.8(6) . . . . ?
C5 C3 C9 N39 -178.8(4) . . . . ?
C41 C3 C9 N39 2.1(7) 2_576 . . . ?
C5 C3 C9 C6 -1.8(6) . . . . ?
C41 C3 C9 C6 179.1(4) 2_576 . . . ?
C4 C6 C9 N39 -179.2(4) . . . . ?
C4 C6 C9 C3 3.6(7) . . . . ?
O3 S2 C10 C20 -23.6(6) . . . . ?
O43 S2 C10 C20 -155.3(5) . . . . ?
N39 S2 C10 C20 88.3(5) . . . . ?
O3 S2 C10 C16 156.9(4) . . . . ?
O43 S2 C10 C16 25.3(5) . . . . ?
N39 S2 C10 C16 -91.2(5) . . . . ?
C14 C12 C13 C24 -0.5(8) . . . . ?
C14 C12 C13 C11 -174.5(5) . . . . ?
C30 C11 C13 C12 106.0(7) . . . . ?
C17 C11 C13 C12 -133.8(6) . . . . ?
C27 C11 C13 C12 -13.9(8) . . . . ?
C30 C11 C13 C24 -68.0(8) . . . . ?
C17 C11 C13 C24 52.2(7) . . . . ?
C27 C11 C13 C24 172.2(5) . . . . ?
C19 C8 C14 C12 -0.2(8) . . . . ?
S1 C8 C14 C12 178.6(4) . . . . ?
C13 C12 C14 C8 0.2(8) . . . . ?
C20 C10 C16 C21 -4.3(9) . . . . ?
S2 C10 C16 C21 175.2(4) . . . . ?
C26 C15 C18 C45 -0.8(9) . . . . ?
C26 C15 C18 C29 177.4(6) . . . . ?
C14 C8 C19 C24 0.6(9) . . . . ?
S1 C8 C19 C24 -178.3(5) . . . . ?
C16 C10 C20 C28 2.8(10) . . . . ?
S2 C10 C20 C28 -176.7(6) . . . . ?
C10 C16 C21 C23 2.3(10) . . . . ?
C16 C21 C23 C28 1.3(11) . . . . ?
C16 C21 C23 C32 -175.9(6) . . . . ?
C8 C19 C24 C13 -0.9(10) . . . . ?
C12 C13 C24 C19 0.9(9) . . . . ?
C11 C13 C24 C19 175.2(6) . . . . ?
C18 C15 C26 C44 1.2(9) . . . . ?
C18 C15 C26 C35 -178.9(6) . . . . ?
C21 C23 C28 C20 -3.0(12) . . . . ?
C32 C23 C28 C20 174.3(8) . . . . ?
C10 C20 C28 C23 0.9(13) . . . . ?
C28 C23 C32 C37 -96.9(11) . . . . ?
C21 C23 C32 C37 80.2(13) . . . . ?
C28 C23 C32 C25 26.8(11) . . . . ?
C21 C23 C32 C25 -156.1(7) . . . . ?
C28 C23 C32 C31 146.9(8) . . . . ?
C21 C23 C32 C31 -35.9(10) . . . . ?
C3 C5 C41 O1 -179.2(4) . . . . ?
C7 C5 C41 O1 0.9(6) . . . . ?
C3 C5 C41 C3 1.8(7) . . . 2_576 ?
C7 C5 C41 C3 -178.1(4) . . . 2_576 ?
C45 C22 C44 C36 174.6(8) . . . . ?
C45 C22 C44 C26 -0.5(13) . . . . ?
C15 C26 C44 C22 -0.5(11) . . . . ?
C35 C26 C44 C22 179.6(8) . . . . ?
C15 C26 C44 C36 -173.9(10) . . . . ?
C35 C26 C44 C36 6.3(14) . . . . ?
C15 C18 C45 C33 177.8(7) . . . . ?
C29 C18 C45 C33 -0.3(11) . . . . ?
C15 C18 C45 C22 -0.2(10) . . . . ?
C29 C18 C45 C22 -178.3(7) . . . . ?
C44 C22 C45 C33 -177.5(8) . . . . ?
C44 C22 C45 C18 0.8(13) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N40 H40 O1 . . . 2.555(5) 0.91(7) 1.77(7) 142(6) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_151210TT
_database_code_depnum_ccdc_archive 'CCDC 1550102'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H34 N2 O6 S2'
_chemical_formula_moiety         'C34 H34 N2 O6 S2'
_chemical_formula_weight         630.77
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.6922(2)
_cell_length_b                   20.8466(4)
_cell_length_c                   13.0536(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.5286(7)
_cell_angle_gamma                90.0000
_cell_volume                     3117.55(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22852
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328.00
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.823

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34920
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_min         3.859
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5692
_reflns_number_gt                4865
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1091
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5692
_refine_ls_number_parameters     405
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0612P)²+0.9348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S11 S 0.37837(4) 0.16386(2) 0.51833(3) 0.02308(13) Uani 1 1 d . . . . .
S44 S 0.79114(4) 0.62831(2) 0.58608(3) 0.02215(13) Uani 1 1 d . . . . .
O1 O 0.72405(11) 0.67327(6) 0.63206(10) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.69139(11) 0.46686(6) 0.42390(9) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.45348(11) 0.12220(6) 0.47466(10) 0.0292(3) Uani 1 1 d . . . . .
O4 O 0.83254(11) 0.64431(6) 0.49319(9) 0.0292(3) Uani 1 1 d . . . . .
O42 O 0.45691(11) 0.33176(6) 0.66728(9) 0.0256(3) Uani 1 1 d . . . . .
O45 O 0.34576(11) 0.14792(6) 0.61502(9) 0.0292(3) Uani 1 1 d . . . . .
N14 N 0.71119(13) 0.56388(7) 0.55131(12) 0.0226(3) Uani 1 1 d . . . . .
H14 H 0.7242(19) 0.5452(11) 0.4991(17) 0.039(7) Uiso 1 1 d . . . . .
N43 N 0.44246(13) 0.23386(7) 0.54309(12) 0.0236(3) Uani 1 1 d . . . . .
H43 H 0.4250(19) 0.2537(12) 0.5931(18) 0.044(7) Uiso 1 1 d . . . . .
C6 C 0.51187(14) 0.36128(8) 0.61066(13) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.63844(14) 0.43660(8) 0.48159(13) 0.0203(4) Uani 1 1 d . . . . .
C8 C 1.20775(16) 0.55181(10) 0.92354(15) 0.0289(4) Uani 1 1 d . . . . .
C9 C 0.65197(14) 0.52654(8) 0.61324(13) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.50177(14) 0.27025(8) 0.48091(13) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.53766(14) 0.33311(8) 0.51447(13) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.91097(15) 0.60435(8) 0.68312(14) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.59871(15) 0.37012(8) 0.45196(13) 0.0208(4) Uani 1 1 d . . . . .
C16 C 0.61454(14) 0.46422(8) 0.57902(13) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.55361(14) 0.42736(8) 0.64159(13) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.24674(16) 0.16042(9) 0.32012(14) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.3156 0.1470 0.2980 0.031 Uiso 1 1 calc R U . . .
C19 C 0.90756(15) 0.61338(9) 0.78769(14) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.8406 0.6315 0.8074 0.029 Uiso 1 1 calc R U . . .
C20 C 0.53220(15) 0.45136(9) 0.73490(13) 0.0224(4) Uani 1 1 d . . . . .
H20 H 0.4925 0.4258 0.7770 0.027 Uiso 1 1 calc R U . . .
C21 C 0.58497(16) 0.28449(9) 0.32765(14) 0.0259(4) Uani 1 1 d . . . . .
H21 H 0.6000 0.2682 0.2637 0.031 Uiso 1 1 calc R U . . .
C22 C 0.56888(15) 0.51280(9) 0.76668(13) 0.0229(4) Uani 1 1 d . . . . .
H22 H 0.5537 0.5293 0.8305 0.027 Uiso 1 1 calc R U . . .
C23 C 1.00878(16) 0.57815(9) 0.65403(15) 0.0278(4) Uani 1 1 d . . . . .
H23 H 1.0105 0.5720 0.5822 0.033 Uiso 1 1 calc R U . . .
C24 C 0.04654(16) 0.20192(9) 0.38404(14) 0.0265(4) Uani 1 1 d . . . . .
H24 H -0.0213 0.2170 0.4060 0.032 Uiso 1 1 calc R U . . .
C25 C 0.62722(15) 0.55026(9) 0.70653(13) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.6507 0.5925 0.7287 0.027 Uiso 1 1 calc R U . . .
C26 C 0.52629(15) 0.24675(9) 0.38735(14) 0.0247(4) Uani 1 1 d . . . . .
H26 H 0.5025 0.2046 0.3647 0.030 Uiso 1 1 calc R U . . .
C27 C 0.03957(16) 0.18514(9) 0.27960(14) 0.0268(4) Uani 1 1 d . . . . .
C28 C 1.00349(15) 0.59557(9) 0.86296(14) 0.0256(4) Uani 1 1 d . . . . .
H28 H 1.0010 0.6013 0.9347 0.031 Uiso 1 1 calc R U . . .
C29 C 0.62225(15) 0.34573(9) 0.35975(14) 0.0242(4) Uani 1 1 d . . . . .
H29 H 0.6638 0.3708 0.3186 0.029 Uiso 1 1 calc R U . . .
C30 C 0.15055(16) 0.19701(9) 0.45652(14) 0.0248(4) Uani 1 1 d . . . . .
H30 H 0.1537 0.2084 0.5275 0.030 Uiso 1 1 calc R U . . .
C31 C 1.10377(15) 0.56937(9) 0.83645(14) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.14194(16) 0.16535(9) 0.24901(14) 0.0284(4) Uani 1 1 d . . . . .
H32 H 0.1396 0.1550 0.1777 0.034 Uiso 1 1 calc R U . . .
C33 C 1.10413(16) 0.56096(9) 0.73061(15) 0.0282(4) Uani 1 1 d . . . . .
H33 H 1.1711 0.5431 0.7105 0.034 Uiso 1 1 calc R U . . .
C34 C 0.24964(15) 0.17539(8) 0.42450(13) 0.0212(4) Uani 1 1 d . . . . .
C35 C -0.07545(17) 0.18437(11) 0.19942(15) 0.0356(5) Uani 1 1 d . . . . .
C36 C 1.31129(17) 0.52603(11) 0.88062(17) 0.0368(5) Uani 1 1 d . . . . .
H36A H 1.2871 0.4878 0.8381 0.044 Uiso 1 1 calc R U . . .
H36B H 1.3382 0.5590 0.8373 0.044 Uiso 1 1 calc R U . . .
H36C H 1.3749 0.5148 0.9389 0.044 Uiso 1 1 calc R U . . .
C37 C -0.06331(18) 0.21925(11) 0.09916(15) 0.0370(5) Uani 1 1 d . . . . .
H37A H 0.0008 0.2002 0.0713 0.044 Uiso 1 1 calc R U . . .
H37B H -0.1362 0.2152 0.0473 0.044 Uiso 1 1 calc R U . . .
H37C H -0.0468 0.2647 0.1145 0.044 Uiso 1 1 calc R U . . .
C38 C 1.16892(18) 0.49951(11) 0.99224(17) 0.0401(5) Uani 1 1 d . . . . .
H38A H 1.1025 0.5151 1.0206 0.048 Uiso 1 1 calc R U . . .
H38B H 1.1458 0.4610 0.9501 0.048 Uiso 1 1 calc R U . . .
H38C H 1.2337 0.4890 1.0499 0.048 Uiso 1 1 calc R U . . .
C39 C 1.24779(18) 0.61147(11) 0.98954(18) 0.0425(5) Uani 1 1 d . . . . .
H39A H 1.1824 0.6286 1.0177 0.051 Uiso 1 1 calc R U . . .
H39B H 1.3117 0.5999 1.0473 0.051 Uiso 1 1 calc R U . . .
H39C H 1.2749 0.6441 0.9458 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1752(2) 0.21493(18) 0.24044(19) 0.0725(10) Uani 1 1 d . . . . .
H40A H -0.1845 0.1932 0.3049 0.087 Uiso 1 1 calc R U . . .
H40B H -0.1581 0.2604 0.2551 0.087 Uiso 1 1 calc R U . . .
H40C H -0.2475 0.2109 0.1879 0.087 Uiso 1 1 calc R U . . .
C41 C -0.1051(2) 0.11357(13) 0.1712(2) 0.0678(9) Uani 1 1 d . . . . .
H41A H -0.0407 0.0938 0.1447 0.081 Uiso 1 1 calc R U . . .
H41B H -0.1169 0.0905 0.2337 0.081 Uiso 1 1 calc R U . . .
H41C H -0.1766 0.1114 0.1173 0.081 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S11 O45 1.4286(13) . ?
S11 O3 1.4320(13) . ?
S11 N43 1.6428(15) . ?
S11 C34 1.7569(17) . ?
S44 O1 1.4291(13) . ?
S44 O4 1.4319(13) . ?
S44 N14 1.6476(15) . ?
S44 C13 1.7628(18) . ?
O2 C7 1.239(2) . ?
O42 C6 1.236(2) . ?
N14 C9 1.401(2) . ?
N14 H14 0.83(2) . ?
N43 C10 1.393(2) . ?
N43 H43 0.83(2) . ?
C6 C12 1.471(2) . ?
C6 C17 1.490(2) . ?
C7 C16 1.473(2) . ?
C7 C15 1.488(2) . ?
C8 C36 1.529(3) . ?
C8 C39 1.532(3) . ?
C8 C31 1.534(2) . ?
C8 C38 1.537(3) . ?
C9 C25 1.397(2) . ?
C9 C16 1.414(2) . ?
C10 C26 1.398(2) . ?
C10 C12 1.418(2) . ?
C12 C15 1.415(2) . ?
C13 C19 1.386(2) . ?
C13 C23 1.387(2) . ?
C15 C29 1.384(2) . ?
C16 C17 1.413(2) . ?
C17 C20 1.385(2) . ?
C18 C32 1.385(3) . ?
C18 C34 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C28 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C22 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.382(2) . ?
C21 C29 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.380(2) . ?
C22 H22 0.9500 . ?
C23 C33 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C30 1.387(2) . ?
C24 C27 1.394(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.398(3) . ?
C27 C35 1.530(2) . ?
C28 C31 1.398(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.383(2) . ?
C30 H30 0.9500 . ?
C31 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C40 1.518(3) . ?
C35 C37 1.528(3) . ?
C35 C41 1.544(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O45 S11 O3 120.26(8) . . ?
O45 S11 N43 102.98(8) . . ?
O3 S11 N43 108.97(8) . . ?
O45 S11 C34 107.76(8) . . ?
O3 S11 C34 108.27(8) . . ?
N43 S11 C34 108.01(8) . . ?
O1 S44 O4 120.64(8) . . ?
O1 S44 N14 108.76(8) . . ?
O4 S44 N14 103.05(8) . . ?
O1 S44 C13 107.95(8) . . ?
O4 S44 C13 108.65(8) . . ?
N14 S44 C13 107.02(8) . . ?
C9 N14 S44 127.78(13) . . ?
C9 N14 H14 114.1(16) . . ?
S44 N14 H14 115.1(16) . . ?
C10 N43 S11 129.04(13) . . ?
C10 N43 H43 114.6(16) . . ?
S11 N43 H43 114.9(16) . . ?
O42 C6 C12 122.10(16) . . ?
O42 C6 C17 118.65(15) . . ?
C12 C6 C17 119.24(15) . . ?
O2 C7 C16 122.01(16) . . ?
O2 C7 C15 118.96(15) . . ?
C16 C7 C15 119.04(15) . . ?
C36 C8 C39 108.41(16) . . ?
C36 C8 C31 112.37(16) . . ?
C39 C8 C31 109.33(16) . . ?
C36 C8 C38 108.20(17) . . ?
C39 C8 C38 109.91(18) . . ?
C31 C8 C38 108.61(15) . . ?
C25 C9 N14 121.24(16) . . ?
C25 C9 C16 119.70(16) . . ?
N14 C9 C16 119.04(15) . . ?
N43 C10 C26 122.08(16) . . ?
N43 C10 C12 118.31(16) . . ?
C26 C10 C12 119.61(16) . . ?
C15 C12 C10 118.54(15) . . ?
C15 C12 C6 119.18(15) . . ?
C10 C12 C6 122.28(15) . . ?
C19 C13 C23 120.70(17) . . ?
C19 C13 S44 119.60(14) . . ?
C23 C13 S44 119.68(14) . . ?
C29 C15 C12 120.80(16) . . ?
C29 C15 C7 117.53(16) . . ?
C12 C15 C7 121.67(15) . . ?
C17 C16 C9 118.47(15) . . ?
C17 C16 C7 119.41(15) . . ?
C9 C16 C7 122.12(15) . . ?
C20 C17 C16 120.82(16) . . ?
C20 C17 C6 117.73(15) . . ?
C16 C17 C6 121.44(15) . . ?
C32 C18 C34 118.99(17) . . ?
C32 C18 H18 120.5 . . ?
C34 C18 H18 120.5 . . ?
C28 C19 C13 118.90(17) . . ?
C28 C19 H19 120.6 . . ?
C13 C19 H19 120.6 . . ?
C17 C20 C22 119.79(16) . . ?
C17 C20 H20 120.1 . . ?
C22 C20 H20 120.1 . . ?
C26 C21 C29 121.01(17) . . ?
C26 C21 H21 119.5 . . ?
C29 C21 H21 119.5 . . ?
C25 C22 C20 120.70(16) . . ?
C25 C22 H22 119.6 . . ?
C20 C22 H22 119.7 . . ?
C13 C23 C33 119.48(17) . . ?
C13 C23 H23 120.3 . . ?
C33 C23 H23 120.3 . . ?
C30 C24 C27 121.36(17) . . ?
C30 C24 H24 119.3 . . ?
C27 C24 H24 119.3 . . ?
C22 C25 C9 120.49(16) . . ?
C22 C25 H25 119.8 . . ?
C9 C25 H25 119.8 . . ?
C21 C26 C10 120.31(17) . . ?
C21 C26 H26 119.8 . . ?
C10 C26 H26 119.8 . . ?
C24 C27 C32 117.87(17) . . ?
C24 C27 C35 122.90(17) . . ?
C32 C27 C35 119.16(16) . . ?
C19 C28 C31 121.94(17) . . ?
C19 C28 H28 119.0 . . ?
C31 C28 H28 119.0 . . ?
C15 C29 C21 119.73(17) . . ?
C15 C29 H29 120.1 . . ?
C21 C29 H29 120.1 . . ?
C34 C30 C24 119.40(17) . . ?
C34 C30 H30 120.3 . . ?
C24 C30 H30 120.3 . . ?
C33 C31 C28 117.60(17) . . ?
C33 C31 C8 123.09(16) . . ?
C28 C31 C8 119.31(16) . . ?
C18 C32 C27 121.59(17) . . ?
C18 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C23 C33 C31 121.38(17) . . ?
C23 C33 H33 119.3 . . ?
C31 C33 H33 119.3 . . ?
C30 C34 C18 120.72(16) . . ?
C30 C34 S11 119.11(13) . . ?
C18 C34 S11 120.11(14) . . ?
C40 C35 C37 108.18(19) . . ?
C40 C35 C27 112.75(17) . . ?
C37 C35 C27 111.18(16) . . ?
C40 C35 C41 109.5(2) . . ?
C37 C35 C41 107.78(19) . . ?
C27 C35 C41 107.34(18) . . ?
C8 C36 H36A 109.5 . . ?
C8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C38 H38A 109.5 . . ?
C8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C8 C39 H39A 109.5 . . ?
C8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S44 N14 C9 -52.94(17) . . . . ?
O4 S44 N14 C9 177.92(15) . . . . ?
C13 S44 N14 C9 63.44(17) . . . . ?
O45 S11 N43 C10 173.38(15) . . . . ?
O3 S11 N43 C10 44.62(18) . . . . ?
C34 S11 N43 C10 -72.79(17) . . . . ?
S44 N14 C9 C25 18.3(2) . . . . ?
S44 N14 C9 C16 -163.09(13) . . . . ?
S11 N43 C10 C26 -7.4(3) . . . . ?
S11 N43 C10 C12 172.48(13) . . . . ?
N43 C10 C12 C15 179.54(15) . . . . ?
C26 C10 C12 C15 -0.6(2) . . . . ?
N43 C10 C12 C6 -1.5(2) . . . . ?
C26 C10 C12 C6 178.36(15) . . . . ?
O42 C6 C12 C15 178.57(15) . . . . ?
C17 C6 C12 C15 -1.8(2) . . . . ?
O42 C6 C12 C10 -0.4(3) . . . . ?
C17 C6 C12 C10 179.30(15) . . . . ?
O1 S44 C13 C19 19.25(17) . . . . ?
O4 S44 C13 C19 151.69(14) . . . . ?
N14 S44 C13 C19 -97.67(15) . . . . ?
O1 S44 C13 C23 -159.17(14) . . . . ?
O4 S44 C13 C23 -26.73(17) . . . . ?
N14 S44 C13 C23 83.92(16) . . . . ?
C10 C12 C15 C29 0.4(2) . . . . ?
C6 C12 C15 C29 -178.56(15) . . . . ?
C10 C12 C15 C7 179.56(15) . . . . ?
C6 C12 C15 C7 0.6(2) . . . . ?
O2 C7 C15 C29 -0.7(2) . . . . ?
C16 C7 C15 C29 179.79(15) . . . . ?
O2 C7 C15 C12 -179.90(15) . . . . ?
C16 C7 C15 C12 0.6(2) . . . . ?
C25 C9 C16 C17 -0.6(2) . . . . ?
N14 C9 C16 C17 -179.22(15) . . . . ?
C25 C9 C16 C7 -179.78(15) . . . . ?
N14 C9 C16 C7 1.6(2) . . . . ?
O2 C7 C16 C17 179.94(15) . . . . ?
C15 C7 C16 C17 -0.6(2) . . . . ?
O2 C7 C16 C9 -0.9(3) . . . . ?
C15 C7 C16 C9 178.57(15) . . . . ?
C9 C16 C17 C20 -0.8(2) . . . . ?
C7 C16 C17 C20 178.44(15) . . . . ?
C9 C16 C17 C6 -179.81(15) . . . . ?
C7 C16 C17 C6 -0.6(2) . . . . ?
O42 C6 C17 C20 2.4(2) . . . . ?
C12 C6 C17 C20 -177.27(15) . . . . ?
O42 C6 C17 C16 -178.51(15) . . . . ?
C12 C6 C17 C16 1.8(2) . . . . ?
C23 C13 C19 C28 -0.2(3) . . . . ?
S44 C13 C19 C28 -178.62(14) . . . . ?
C16 C17 C20 C22 1.3(3) . . . . ?
C6 C17 C20 C22 -179.66(15) . . . . ?
C17 C20 C22 C25 -0.4(3) . . . . ?
C19 C13 C23 C33 -0.1(3) . . . . ?
S44 C13 C23 C33 178.27(14) . . . . ?
C20 C22 C25 C9 -1.0(3) . . . . ?
N14 C9 C25 C22 -179.94(15) . . . . ?
C16 C9 C25 C22 1.5(3) . . . . ?
C29 C21 C26 C10 1.0(3) . . . . ?
N43 C10 C26 C21 179.75(16) . . . . ?
C12 C10 C26 C21 -0.1(3) . . . . ?
C30 C24 C27 C32 -2.3(3) . . . . ?
C30 C24 C27 C35 174.60(18) . . . . ?
C13 C19 C28 C31 0.6(3) . . . . ?
C12 C15 C29 C21 0.5(3) . . . . ?
C7 C15 C29 C21 -178.72(16) . . . . ?
C26 C21 C29 C15 -1.2(3) . . . . ?
C27 C24 C30 C34 0.4(3) . . . . ?
C19 C28 C31 C33 -0.6(3) . . . . ?
C19 C28 C31 C8 178.90(17) . . . . ?
C36 C8 C31 C33 1.5(3) . . . . ?
C39 C8 C31 C33 121.9(2) . . . . ?
C38 C8 C31 C33 -118.2(2) . . . . ?
C36 C8 C31 C28 -178.00(17) . . . . ?
C39 C8 C31 C28 -57.6(2) . . . . ?
C38 C8 C31 C28 62.3(2) . . . . ?
C34 C18 C32 C27 0.2(3) . . . . ?
C24 C27 C32 C18 2.0(3) . . . . ?
C35 C27 C32 C18 -175.02(18) . . . . ?
C13 C23 C33 C31 0.1(3) . . . . ?
C28 C31 C33 C23 0.3(3) . . . . ?
C8 C31 C33 C23 -179.23(17) . . . . ?
C24 C30 C34 C18 1.9(3) . . . . ?
C24 C30 C34 S11 -175.50(14) . . . . ?
C32 C18 C34 C30 -2.2(3) . . . . ?
C32 C18 C34 S11 175.18(14) . . . . ?
O45 S11 C34 C30 29.10(17) . . . . ?
O3 S11 C34 C30 160.62(14) . . . . ?
N43 S11 C34 C30 -81.52(16) . . . . ?
O45 S11 C34 C18 -148.35(14) . . . . ?
O3 S11 C34 C18 -16.82(17) . . . . ?
N43 S11 C34 C18 101.04(15) . . . . ?
C24 C27 C35 C40 10.4(3) . . . . ?
C32 C27 C35 C40 -172.8(2) . . . . ?
C24 C27 C35 C37 132.1(2) . . . . ?
C32 C27 C35 C37 -51.1(3) . . . . ?
C24 C27 C35 C41 -110.3(2) . . . . ?
C32 C27 C35 C41 66.6(2) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N14 H14 O2 . . . 2.5993(19) 0.825 1.905 141.1 no
N43 H43 O42 . . . 2.5908(19) 0.832 1.893 140.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_150911TT
_database_code_depnum_ccdc_archive 'CCDC 1550096'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H25 N3 O6 S2'
_chemical_formula_moiety         'C30 H25 N3 O6 S2'
_chemical_formula_weight         587.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.70878(16)
_cell_length_b                   12.5376(2)
_cell_length_c                   12.6766(2)
_cell_angle_alpha                86.7619(9)
_cell_angle_beta                 79.0870(8)
_cell_angle_gamma                86.3097(11)
_cell_volume                     1354.89(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8375
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      68.20
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.895

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14710
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_theta_max         68.202
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4849
_reflns_number_gt                3950
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1429
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4849
_refine_ls_number_parameters     390
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0869P)²+0.2295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44955(6) -0.23804(5) 0.28756(4) 0.02212(19) Uani 1 2 d . . .
S2 S 0.26838(6) 0.35022(5) 0.14667(4) 0.02286(19) Uani 1 2 d . . .
O1 O 0.37147(19) 0.03456(13) 0.12513(12) 0.0249(4) Uani 1 2 d . . .
O2 O 0.0986(2) -0.08199(15) -0.19401(13) 0.0348(4) Uani 1 2 d . . .
O3 O 0.36325(19) 0.33788(14) 0.22748(13) 0.0286(4) Uani 1 2 d . . .
O4 O 0.29996(19) 0.43131(13) 0.06246(13) 0.0297(4) Uani 1 2 d . . .
O5 O 0.53989(18) -0.33528(13) 0.25851(12) 0.0266(4) Uani 1 2 d . . .
O6 O 0.50134(19) -0.16821(14) 0.35771(12) 0.0282(4) Uani 1 2 d . . .
N2 N 0.2847(2) 0.23251(16) 0.09535(15) 0.0222(4) Uani 1 2 d . . .
N32 N 0.4386(2) -0.16249(18) 0.17879(15) 0.0222(5) Uani 1 2 d . . .
N34 N 0.2713(3) 0.0796(2) 0.3780(2) 0.0458(6) Uani 1 2 d . . .
C1 C 0.2252(3) 0.08915(19) -0.00981(16) 0.0201(5) Uani 1 2 d . . .
C3 C 0.1582(3) 0.0583(2) -0.09564(17) 0.0217(5) Uani 1 2 d . . .
C4 C 0.3699(3) -0.18897(19) 0.09298(16) 0.0203(5) Uani 1 2 d . . .
C5 C 0.2374(3) -0.13744(19) -0.05562(17) 0.0219(5) Uani 1 2 d . . .
C6 C 0.3058(3) -0.3221(2) -0.02023(18) 0.0260(5) Uani 1 2 d . . .
C7 C 0.1466(3) 0.2735(2) -0.05349(18) 0.0257(5) Uani 1 2 d . . .
C8 C 0.0599(3) -0.3996(2) 0.38860(17) 0.0251(5) Uani 1 2 d . . .
C9 C 0.1460(3) -0.1883(2) 0.37854(17) 0.0244(5) Uani 1 2 d . . .
C10 C 0.2558(3) -0.27097(19) 0.34120(16) 0.0207(5) Uani 1 2 d . . .
C11 C 0.2190(3) 0.19935(19) 0.01118(17) 0.0213(5) Uani 1 2 d . . .
C12 C 0.3026(3) -0.10697(19) 0.03084(16) 0.0201(5) Uani 1 2 d . . .
C13 C 0.0848(3) 0.2411(2) -0.13753(18) 0.0280(6) Uani 1 2 d . . .
C14 C 0.0896(3) 0.1334(2) -0.15941(18) 0.0253(5) Uani 1 2 d . . .
C15 C 0.3696(3) -0.29584(19) 0.06577(17) 0.0236(5) Uani 1 2 d . . .
C16 C 0.1603(3) -0.0560(2) -0.12181(17) 0.0236(5) Uani 1 2 d . . .
C17 C 0.2395(3) -0.2435(2) -0.08143(18) 0.0250(5) Uani 1 2 d . . .
C18 C -0.2350(3) 0.40066(19) 0.31989(17) 0.0226(5) Uani 1 2 d . . .
C19 C 0.0143(3) 0.2996(2) 0.29645(17) 0.0237(5) Uani 1 2 d . . .
C20 C -0.0067(3) -0.2134(2) 0.42064(17) 0.0255(5) Uani 1 2 d . . .
C21 C 0.0709(3) 0.36838(19) 0.21041(17) 0.0210(5) Uani 1 2 d . . .
C22 C 0.2136(3) -0.3758(2) 0.34483(17) 0.0247(5) Uani 1 2 d . . .
C23 C -0.1765(3) 0.46829(19) 0.23248(17) 0.0240(5) Uani 1 2 d . . .
C24 C -0.1375(3) 0.31687(19) 0.35120(17) 0.0235(5) Uani 1 2 d . . .
C25 C -0.2170(3) -0.3455(2) 0.47411(19) 0.0302(6) Uani 1 2 d . . .
C26 C -0.0517(3) -0.3194(2) 0.42677(17) 0.0242(5) Uani 1 2 d . . .
C27 C -0.0236(3) 0.45253(19) 0.17706(18) 0.0240(5) Uani 1 2 d . . .
C28 C -0.4007(3) 0.4170(2) 0.38053(18) 0.0275(6) Uani 1 2 d . . .
C29 C 0.4006(4) 0.0890(2) 0.3774(2) 0.0348(6) Uani 1 2 d . . .
C31 C 0.5663(4) 0.1005(3) 0.3773(3) 0.0490(8) Uani 1 2 d . . .
C33 C 0.3031(3) 0.00710(19) 0.05382(16) 0.0194(5) Uani 1 2 d . . .
H6 H 0.30735 -0.3949 -0.0377 0.0312 Uiso 1 2 calc R . .
H7 H 0.1403 0.34728 -0.0389 0.0308 Uiso 1 2 calc R . .
H8 H 0.03068 -0.47162 0.39247 0.0301 Uiso 1 2 calc R . .
H9 H 0.17575 -0.11638 0.37501 0.0293 Uiso 1 2 calc R . .
H13 H 0.03823 0.29282 -0.18121 0.0336 Uiso 1 2 calc R . .
H14 H 0.04627 0.11151 -0.21753 0.0304 Uiso 1 2 calc R . .
H15 H 0.414 -0.35086 0.10717 0.0283 Uiso 1 2 calc R . .
H17 H 0.1957 -0.26217 -0.14062 0.0300 Uiso 1 2 calc R . .
H19 H 0.07895 0.24144 0.31749 0.0284 Uiso 1 2 calc R . .
H20 H -0.08222 -0.15807 0.44576 0.0306 Uiso 1 2 calc R . .
H22 H 0.2885 -0.43083 0.31783 0.0296 Uiso 1 2 calc R . .
H23 H -0.24165 0.52573 0.21056 0.0288 Uiso 1 2 calc R . .
H24 H -0.17623 0.27089 0.41118 0.0281 Uiso 1 2 calc R . .
H25A H -0.2785 -0.27964 0.49652 0.0362 Uiso 1 2 calc R . .
H25B H -0.26319 -0.3786 0.4201 0.0362 Uiso 1 2 calc R . .
H25C H -0.21745 -0.39522 0.53662 0.0362 Uiso 1 2 calc R . .
H27 H 0.0158 0.49851 0.11726 0.0288 Uiso 1 2 calc R . .
H28A H -0.42071 0.36212 0.43893 0.0330 Uiso 1 2 calc R . .
H28B H -0.41512 0.488 0.41063 0.0330 Uiso 1 2 calc R . .
H28C H -0.47394 0.41137 0.33142 0.0330 Uiso 1 2 calc R . .
H31A H 0.59731 0.16204 0.32186 0.1141 Uiso 1 2 calc R . .
H31B H 0.61143 0.03231 0.36133 0.1071 Uiso 1 2 calc R . .
H31C H 0.58201 0.13066 0.45091 0.0539 Uiso 1 2 calc R . .
H2 H 0.32555 0.18173 0.13076 0.0350 Uiso 1 2 calc R . .
H32 H 0.43647 -0.10245 0.19049 0.0380 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O5 1.4347(17) yes . .
S1 O6 1.4323(19) yes . .
S1 N32 1.643(2) yes . .
S1 C10 1.762(2) yes . .
S2 O3 1.4290(19) yes . .
S2 O4 1.4321(17) yes . .
S2 N2 1.633(2) yes . .
S2 C21 1.763(2) yes . .
O1 C33 1.247(3) yes . .
O2 C16 1.215(3) yes . .
N2 C11 1.397(3) yes . .
N32 C4 1.402(3) yes . .
N34 C29 1.138(4) yes . .
C1 C3 1.411(3) yes . .
C1 C11 1.417(3) yes . .
C1 C33 1.481(3) yes . .
C3 C14 1.386(3) yes . .
C3 C16 1.487(4) yes . .
C4 C12 1.424(3) yes . .
C4 C15 1.403(3) yes . .
C5 C12 1.407(3) yes . .
C5 C16 1.493(3) yes . .
C5 C17 1.386(3) yes . .
C6 C15 1.378(4) yes . .
C6 C17 1.384(3) yes . .
C7 C11 1.402(3) yes . .
C7 C13 1.373(4) yes . .
C8 C22 1.393(3) yes . .
C8 C26 1.393(3) yes . .
C9 C10 1.404(3) yes . .
C9 C20 1.385(3) yes . .
C10 C22 1.383(4) yes . .
C12 C33 1.476(3) yes . .
C13 C14 1.389(4) yes . .
C18 C23 1.394(3) yes . .
C18 C24 1.395(3) yes . .
C18 C28 1.508(3) yes . .
C19 C21 1.386(3) yes . .
C19 C24 1.382(3) yes . .
C20 C26 1.402(4) yes . .
C21 C27 1.392(3) yes . .
C23 C27 1.390(3) yes . .
C25 C26 1.501(3) yes . .
C29 C31 1.460(5) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O5 S1 O6 119.42(10) yes . . .
O5 S1 N32 109.59(10) yes . . .
O5 S1 C10 108.03(11) yes . . .
O6 S1 N32 104.07(11) yes . . .
O6 S1 C10 109.40(10) yes . . .
N32 S1 C10 105.46(10) yes . . .
O3 S2 O4 119.82(11) yes . . .
O3 S2 N2 103.74(11) yes . . .
O3 S2 C21 108.53(10) yes . . .
O4 S2 N2 109.86(10) yes . . .
O4 S2 C21 108.24(10) yes . . .
N2 S2 C21 105.78(11) yes . . .
S2 N2 C11 128.58(17) yes . . .
S1 N32 C4 125.94(18) yes . . .
C3 C1 C11 118.4(2) yes . . .
C3 C1 C33 119.8(2) yes . . .
C11 C1 C33 121.8(2) yes . . .
C1 C3 C14 121.3(2) yes . . .
C1 C3 C16 121.2(2) yes . . .
C14 C3 C16 117.5(2) yes . . .
N32 C4 C12 120.1(2) yes . . .
N32 C4 C15 120.6(2) yes . . .
C12 C4 C15 119.3(2) yes . . .
C12 C5 C16 120.8(2) yes . . .
C12 C5 C17 121.7(2) yes . . .
C16 C5 C17 117.5(2) yes . . .
C15 C6 C17 120.7(2) yes . . .
C11 C7 C13 121.1(2) yes . . .
C22 C8 C26 121.0(2) yes . . .
C10 C9 C20 118.7(2) yes . . .
S1 C10 C9 118.36(18) yes . . .
S1 C10 C22 120.38(17) yes . . .
C9 C10 C22 121.2(2) yes . . .
N2 C11 C1 119.8(2) yes . . .
N2 C11 C7 121.1(2) yes . . .
C1 C11 C7 119.1(2) yes . . .
C4 C12 C5 118.0(2) yes . . .
C4 C12 C33 121.7(2) yes . . .
C5 C12 C33 120.3(2) yes . . .
C7 C13 C14 120.7(2) yes . . .
C3 C14 C13 119.4(2) yes . . .
C4 C15 C6 120.9(2) yes . . .
O2 C16 C3 120.7(2) yes . . .
O2 C16 C5 121.2(2) yes . . .
C3 C16 C5 118.1(2) yes . . .
C5 C17 C6 119.4(2) yes . . .
C23 C18 C24 118.9(2) yes . . .
C23 C18 C28 121.1(2) yes . . .
C24 C18 C28 119.98(19) yes . . .
C21 C19 C24 119.1(2) yes . . .
C9 C20 C26 121.1(2) yes . . .
S2 C21 C19 118.48(18) yes . . .
S2 C21 C27 120.34(16) yes . . .
C19 C21 C27 121.1(2) yes . . .
C8 C22 C10 119.1(2) yes . . .
C18 C23 C27 120.6(2) yes . . .
C18 C24 C19 121.1(2) yes . . .
C8 C26 C20 118.8(2) yes . . .
C8 C26 C25 120.8(2) yes . . .
C20 C26 C25 120.4(2) yes . . .
C21 C27 C23 119.1(2) yes . . .
N34 C29 C31 179.6(3) yes . . .
O1 C33 C1 120.0(2) yes . . .
O1 C33 C12 120.2(2) yes . . .
C1 C33 C12 119.8(2) yes . . .



#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O1 . . . 2.576(3) 0.856 1.865 139.4 no
N32 H32 O1 . . . 2.585(3) 0.774 1.962 137.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160619TT
_database_code_depnum_ccdc_archive 'CCDC 1550107'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H96 N4 O10 S4'
_chemical_formula_moiety         'C78 H96 N4 O10 S4'
_chemical_formula_weight         1377.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.0762(3)
_cell_length_b                   11.0705(2)
_cell_length_c                   23.2945(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.1146(10)
_cell_angle_gamma                90.0000
_cell_volume                     3627.51(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18356
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472.00
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.713

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            38367
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6571
_reflns_number_gt                3933
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2155
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     439
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1284P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S -0.13729(8) 0.06204(10) 0.93853(5) 0.0358(3) Uani 1 1 d . . . . .
S2 S -0.21827(8) 0.70727(11) 0.83326(5) 0.0429(3) Uani 1 1 d . . . . .
O1 O -0.23493(19) 0.0753(3) 0.92092(12) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.0229(2) 0.2746(3) 1.04076(12) 0.0400(8) Uani 1 1 d . . . . .
O3 O -0.1080(2) -0.0302(3) 0.97784(12) 0.0392(7) Uani 1 1 d . . . . .
O4 O -0.2126(2) 0.8364(3) 0.83576(13) 0.0509(9) Uani 1 1 d . . . . .
O5 O -0.30931(19) 0.6488(3) 0.83160(12) 0.0462(8) Uani 1 1 d . . . . .
N1 N -0.1582(2) 0.6630(3) 0.89083(15) 0.0397(9) Uani 1 1 d . . . . .
H1A H -0.1316 0.7209 0.9117 0.048 Uiso 1 1 calc R U . . .
N2 N -0.1013(2) 0.1887(3) 0.97099(14) 0.0369(9) Uani 1 1 d . . . . .
H2A H -0.0706 0.1800 1.0043 0.044 Uiso 1 1 calc R U . . .
C1 C -0.1979(3) 0.4487(4) 0.89021(18) 0.0397(11) Uani 1 1 d . . . . .
H1 H -0.2462 0.4641 0.8616 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0730(3) 0.5211(4) 0.95443(18) 0.0341(10) Uani 1 1 d . . . . .
C3 C -0.1431(3) 0.5446(4) 0.91176(18) 0.0349(10) Uani 1 1 d . . . . .
C4 C -0.0597(3) 0.4018(4) 0.97545(17) 0.0324(10) Uani 1 1 d . . . . .
C5 C 0.0131(3) 0.3796(4) 1.02117(18) 0.0342(10) Uani 1 1 d . . . . .
C6 C -0.0684(3) 0.0529(4) 0.87750(17) 0.0321(10) Uani 1 1 d . . . . .
C7 C -0.1838(3) 0.3331(4) 0.90937(17) 0.0345(10) Uani 1 1 d . . . . .
H7 H -0.2220 0.2696 0.8937 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0438(3) 0.0410(4) 0.78033(18) 0.0342(10) Uani 1 1 d . . . . .
C9 C 0.1501(3) 0.4408(5) 0.8905(2) 0.0429(12) Uani 1 1 d . . . . .
C10 C -0.0498(3) 0.0823(4) 0.77680(19) 0.0420(11) Uani 1 1 d . . . . .
H10 H -0.0759 0.1073 0.7405 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1705(3) 0.5445(4) 0.75025(19) 0.0405(11) Uani 1 1 d . . . . .
H11 H -0.2165 0.4923 0.7658 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0248(3) 0.0127(4) 0.88296(19) 0.0407(11) Uani 1 1 d . . . . .
H12 H 0.0506 -0.0123 0.9193 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0391(3) 0.6952(5) 0.7047(2) 0.0540(13) Uani 1 1 d . . . . .
H13 H 0.0055 0.7488 0.6886 0.065 Uiso 1 1 calc R U . . .
C14 C -0.1057(3) 0.0881(4) 0.82395(18) 0.0381(11) Uani 1 1 d . . . . .
H14 H -0.1694 0.1160 0.8200 0.046 Uiso 1 1 calc R U . . .
C15 C -0.1141(3) 0.3073(4) 0.95164(17) 0.0344(10) Uani 1 1 d . . . . .
C16 C 0.1576(3) 0.5661(5) 0.88480(19) 0.0449(12) Uani 1 1 d . . . . .
C17 C 0.2261(3) 0.6290(4) 0.9175(2) 0.0435(12) Uani 1 1 d . . . . .
C18 C -0.1198(3) 0.5071(4) 0.70444(19) 0.0423(11) Uani 1 1 d . . . . .
H18 H -0.1315 0.4291 0.6887 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1075(3) 0.0402(4) 0.72895(19) 0.0409(11) Uani 1 1 d . . . . .
C20 C 0.1682(3) 0.1571(4) 0.7318(2) 0.0479(12) Uani 1 1 d . . . . .
H20A H 0.2101 0.1592 0.6991 0.058 Uiso 1 1 calc R U . . .
H20B H 0.1262 0.2277 0.7303 0.058 Uiso 1 1 calc R U . . .
H20C H 0.2067 0.1582 0.7677 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0485(3) 0.0371(4) 0.67210(18) 0.0471(12) Uani 1 1 d . . . . .
H21A H 0.0913 0.0366 0.6398 0.057 Uiso 1 1 calc R U . . .
H21B H 0.0091 -0.0359 0.6707 0.057 Uiso 1 1 calc R U . . .
H21C H 0.0076 0.1086 0.6695 0.057 Uiso 1 1 calc R U . . .
C22 C -0.1551(3) 0.6577(4) 0.77405(18) 0.0381(11) Uani 1 1 d . . . . .
C23 C 0.0796(3) 0.0094(4) 0.83533(18) 0.0399(11) Uani 1 1 d . . . . .
H23 H 0.1441 -0.0151 0.8398 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2866(3) 0.5673(5) 0.9560(2) 0.0494(13) Uani 1 1 d . . . . .
C25 C -0.0513(3) 0.5807(4) 0.68017(19) 0.0432(12) Uani 1 1 d . . . . .
C26 C 0.2095(3) 0.3797(4) 0.9294(2) 0.0470(12) Uani 1 1 d . . . . .
C27 C 0.1755(3) -0.0706(4) 0.73119(19) 0.0476(13) Uani 1 1 d . . . . .
H27A H 0.2157 -0.0692 0.6977 0.057 Uiso 1 1 calc R U . . .
H27B H 0.2156 -0.0673 0.7664 0.057 Uiso 1 1 calc R U . . .
H27C H 0.1379 -0.1452 0.7308 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2785(3) 0.4421(5) 0.9629(2) 0.0492(13) Uani 1 1 d . . . . .
C29 C -0.0887(3) 0.7338(4) 0.7512(2) 0.0489(13) Uani 1 1 d . . . . .
H29 H -0.0773 0.8115 0.7672 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0057(3) 0.5414(5) 0.6291(2) 0.0478(12) Uani 1 1 d . . . . .
C31 C -0.0229(3) 0.4148(5) 0.6059(2) 0.0598(15) Uani 1 1 d . . . . .
H31A H 0.0160 0.3944 0.5732 0.072 Uiso 1 1 calc R U . . .
H31B H -0.0126 0.3545 0.6363 0.072 Uiso 1 1 calc R U . . .
H31C H -0.0902 0.4152 0.5935 0.072 Uiso 1 1 calc R U . . .
C32 C -0.0092(4) 0.6315(5) 0.5795(2) 0.0606(15) Uani 1 1 d . . . . .
H32A H 0.0276 0.6056 0.5468 0.073 Uiso 1 1 calc R U . . .
H32B H -0.0769 0.6345 0.5679 0.073 Uiso 1 1 calc R U . . .
H32C H 0.0120 0.7119 0.5920 0.073 Uiso 1 1 calc R U . . .
C33 C 0.2373(4) 0.7651(5) 0.9091(3) 0.0701(16) Uani 1 1 d . . . . .
H33A H 0.2042 0.8081 0.9393 0.084 Uiso 1 1 calc R U . . .
H33B H 0.2099 0.7882 0.8714 0.084 Uiso 1 1 calc R U . . .
H33C H 0.3049 0.7863 0.9113 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0919(3) 0.6302(5) 0.8417(2) 0.0621(15) Uani 1 1 d . . . . .
H34A H 0.1157 0.6199 0.8030 0.075 Uiso 1 1 calc R U . . .
H34B H 0.0897 0.7165 0.8511 0.075 Uiso 1 1 calc R U . . .
H34C H 0.0279 0.5958 0.8433 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2003(4) 0.2421(5) 0.9369(3) 0.0799(19) Uani 1 1 d . . . . .
H35A H 0.2392 0.2009 0.9089 0.096 Uiso 1 1 calc R U . . .
H35B H 0.1336 0.2184 0.9307 0.096 Uiso 1 1 calc R U . . .
H35C H 0.2221 0.2195 0.9759 0.096 Uiso 1 1 calc R U . . .
C36 C 0.1113(3) 0.5379(5) 0.6483(2) 0.0607(15) Uani 1 1 d . . . . .
H36A H 0.1493 0.5127 0.6160 0.073 Uiso 1 1 calc R U . . .
H36B H 0.1315 0.6185 0.6612 0.073 Uiso 1 1 calc R U . . .
H36C H 0.1204 0.4804 0.6800 0.073 Uiso 1 1 calc R U . . .
C37 C 0.0788(3) 0.3743(5) 0.8517(2) 0.0652(16) Uani 1 1 d . . . . .
H37A H 0.0143 0.4001 0.8604 0.078 Uiso 1 1 calc R U . . .
H37B H 0.0849 0.2871 0.8582 0.078 Uiso 1 1 calc R U . . .
H37C H 0.0910 0.3926 0.8115 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3626(4) 0.6388(6) 0.9896(2) 0.0740(18) Uani 1 1 d . . . . .
H38A H 0.3902 0.5884 1.0206 0.089 Uiso 1 1 calc R U . . .
H38B H 0.3340 0.7110 1.0061 0.089 Uiso 1 1 calc R U . . .
H38C H 0.4127 0.6630 0.9638 0.089 Uiso 1 1 calc R U . . .
C39 C 0.3451(4) 0.3770(6) 1.0040(2) 0.081(2) Uani 1 1 d . . . . .
H39A H 0.3391 0.4104 1.0427 0.097 Uiso 1 1 calc R U . . .
H39B H 0.4105 0.3872 0.9919 0.097 Uiso 1 1 calc R U . . .
H39C H 0.3291 0.2909 1.0043 0.097 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.423(3) . ?
S1 O1 1.427(3) . ?
S1 N2 1.663(3) . ?
S1 C6 1.753(4) . ?
S2 O4 1.432(3) . ?
S2 O5 1.435(3) . ?
S2 N1 1.634(3) . ?
S2 C22 1.756(5) . ?
O2 C5 1.255(5) . ?
N1 C3 1.411(5) . ?
N1 H1A 0.8800 . ?
N2 C15 1.397(5) . ?
N2 H2A 0.8800 . ?
C1 C7 1.368(6) . ?
C1 C3 1.395(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(5) . ?
C2 C4 1.419(6) . ?
C2 C5 1.485(6) 3_567 ?
C4 C15 1.399(5) . ?
C4 C5 1.471(5) . ?
C5 C2 1.485(6) 3_567 ?
C6 C12 1.386(5) . ?
C6 C14 1.391(5) . ?
C7 C15 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C10 1.394(5) . ?
C8 C23 1.404(5) . ?
C8 C19 1.522(6) . ?
C9 C26 1.386(6) . ?
C9 C16 1.398(7) . ?
C9 C37 1.517(6) . ?
C10 C14 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C18 1.369(6) . ?
C11 C22 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C23 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C29 1.377(7) . ?
C13 C25 1.398(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.393(6) . ?
C16 C34 1.516(6) . ?
C17 C24 1.393(6) . ?
C17 C33 1.528(7) . ?
C18 C25 1.398(6) . ?
C18 H18 0.9500 . ?
C19 C21 1.537(6) . ?
C19 C20 1.550(6) . ?
C19 C27 1.555(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C29 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C28 1.401(7) . ?
C24 C38 1.524(6) . ?
C25 C30 1.522(6) . ?
C26 C28 1.404(6) . ?
C26 C35 1.539(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C39 1.500(6) . ?
C29 H29 0.9500 . ?
C30 C32 1.536(6) . ?
C30 C36 1.537(6) . ?
C30 C31 1.550(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O1 120.81(18) . . ?
O3 S1 N2 103.69(17) . . ?
O1 S1 N2 108.50(18) . . ?
O3 S1 C6 108.94(19) . . ?
O1 S1 C6 109.20(18) . . ?
N2 S1 C6 104.41(19) . . ?
O4 S2 O5 119.99(18) . . ?
O4 S2 N1 103.86(18) . . ?
O5 S2 N1 108.7(2) . . ?
O4 S2 C22 108.3(2) . . ?
O5 S2 C22 108.4(2) . . ?
N1 S2 C22 106.80(19) . . ?
C3 N1 S2 129.0(3) . . ?
C3 N1 H1A 115.5 . . ?
S2 N1 H1A 115.5 . . ?
C15 N2 S1 127.7(3) . . ?
C15 N2 H2A 116.1 . . ?
S1 N2 H2A 116.1 . . ?
C7 C1 C3 121.5(4) . . ?
C7 C1 H1 119.2 . . ?
C3 C1 H1 119.2 . . ?
C3 C2 C4 119.9(4) . . ?
C3 C2 C5 120.7(4) . 3_567 ?
C4 C2 C5 119.4(4) . 3_567 ?
C1 C3 C2 118.7(4) . . ?
C1 C3 N1 120.5(4) . . ?
C2 C3 N1 120.8(4) . . ?
C15 C4 C2 119.8(4) . . ?
C15 C4 C5 121.3(4) . . ?
C2 C4 C5 119.0(4) . . ?
O2 C5 C4 118.8(4) . . ?
O2 C5 C2 119.6(4) . 3_567 ?
C4 C5 C2 121.6(4) . 3_567 ?
C12 C6 C14 119.8(4) . . ?
C12 C6 S1 119.6(3) . . ?
C14 C6 S1 120.6(3) . . ?
C1 C7 C15 120.8(4) . . ?
C1 C7 H7 119.6 . . ?
C15 C7 H7 119.6 . . ?
C10 C8 C23 116.2(4) . . ?
C10 C8 C19 122.6(4) . . ?
C23 C8 C19 120.9(4) . . ?
C26 C9 C16 120.1(4) . . ?
C26 C9 C37 121.5(5) . . ?
C16 C9 C37 118.4(5) . . ?
C14 C10 C8 122.4(4) . . ?
C14 C10 H10 118.8 . . ?
C8 C10 H10 118.8 . . ?
C18 C11 C22 120.5(4) . . ?
C18 C11 H11 119.8 . . ?
C22 C11 H11 119.8 . . ?
C23 C12 C6 119.4(4) . . ?
C23 C12 H12 120.3 . . ?
C6 C12 H12 120.3 . . ?
C29 C13 C25 123.0(5) . . ?
C29 C13 H13 118.5 . . ?
C25 C13 H13 118.5 . . ?
C10 C14 C6 119.7(4) . . ?
C10 C14 H14 120.2 . . ?
C6 C14 H14 120.2 . . ?
C7 C15 N2 120.0(4) . . ?
C7 C15 C4 119.2(4) . . ?
N2 C15 C4 120.8(4) . . ?
C17 C16 C9 119.8(4) . . ?
C17 C16 C34 121.4(5) . . ?
C9 C16 C34 118.8(4) . . ?
C24 C17 C16 120.1(4) . . ?
C24 C17 C33 120.1(5) . . ?
C16 C17 C33 119.7(5) . . ?
C11 C18 C25 121.7(4) . . ?
C11 C18 H18 119.1 . . ?
C25 C18 H18 119.1 . . ?
C8 C19 C21 111.3(3) . . ?
C8 C19 C20 107.5(4) . . ?
C21 C19 C20 109.6(4) . . ?
C8 C19 C27 111.0(4) . . ?
C21 C19 C27 108.8(4) . . ?
C20 C19 C27 108.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C22 C11 119.7(5) . . ?
C29 C22 S2 118.9(4) . . ?
C11 C22 S2 121.4(3) . . ?
C12 C23 C8 122.5(4) . . ?
C12 C23 H23 118.8 . . ?
C8 C23 H23 118.8 . . ?
C17 C24 C28 120.5(4) . . ?
C17 C24 C38 118.5(5) . . ?
C28 C24 C38 120.9(5) . . ?
C13 C25 C18 116.0(5) . . ?
C13 C25 C30 121.3(4) . . ?
C18 C25 C30 122.7(4) . . ?
C9 C26 C28 120.7(5) . . ?
C9 C26 C35 120.4(5) . . ?
C28 C26 C35 118.9(5) . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C26 118.8(4) . . ?
C24 C28 C39 119.7(5) . . ?
C26 C28 C39 121.4(5) . . ?
C13 C29 C22 119.0(5) . . ?
C13 C29 H29 120.5 . . ?
C22 C29 H29 120.5 . . ?
C25 C30 C32 109.9(4) . . ?
C25 C30 C36 108.1(4) . . ?
C32 C30 C36 109.8(4) . . ?
C25 C30 C31 113.2(4) . . ?
C32 C30 C31 107.4(4) . . ?
C36 C30 C31 108.4(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C37 H37A 109.5 . . ?
C9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C38 H38A 109.5 . . ?
C24 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C24 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S2 N1 C3 177.3(4) . . . . ?
O5 S2 N1 C3 48.4(4) . . . . ?
C22 S2 N1 C3 -68.3(4) . . . . ?
O3 S1 N2 C15 -178.3(3) . . . . ?
O1 S1 N2 C15 -48.7(4) . . . . ?
C6 S1 N2 C15 67.6(4) . . . . ?
C7 C1 C3 C2 -0.8(6) . . . . ?
C7 C1 C3 N1 179.2(4) . . . . ?
C4 C2 C3 C1 -0.8(6) . . . . ?
C5 C2 C3 C1 -179.7(4) 3_567 . . . ?
C4 C2 C3 N1 179.2(4) . . . . ?
C5 C2 C3 N1 0.3(6) 3_567 . . . ?
S2 N1 C3 C1 -14.3(6) . . . . ?
S2 N1 C3 C2 165.7(3) . . . . ?
C3 C2 C4 C15 2.7(6) . . . . ?
C5 C2 C4 C15 -178.4(4) 3_567 . . . ?
C3 C2 C4 C5 -178.7(4) . . . . ?
C5 C2 C4 C5 0.2(6) 3_567 . . . ?
C15 C4 C5 O2 -3.4(6) . . . . ?
C2 C4 C5 O2 178.1(4) . . . . ?
C15 C4 C5 C2 178.3(4) . . . 3_567 ?
C2 C4 C5 C2 -0.2(6) . . . 3_567 ?
O3 S1 C6 C12 -31.6(4) . . . . ?
O1 S1 C6 C12 -165.4(3) . . . . ?
N2 S1 C6 C12 78.7(4) . . . . ?
O3 S1 C6 C14 149.8(3) . . . . ?
O1 S1 C6 C14 16.0(4) . . . . ?
N2 S1 C6 C14 -99.9(4) . . . . ?
C3 C1 C7 C15 0.5(7) . . . . ?
C23 C8 C10 C14 -2.2(7) . . . . ?
C19 C8 C10 C14 -176.9(4) . . . . ?
C14 C6 C12 C23 0.7(6) . . . . ?
S1 C6 C12 C23 -177.9(3) . . . . ?
C8 C10 C14 C6 0.6(7) . . . . ?
C12 C6 C14 C10 0.2(6) . . . . ?
S1 C6 C14 C10 178.8(3) . . . . ?
C1 C7 C15 N2 179.4(4) . . . . ?
C1 C7 C15 C4 1.4(6) . . . . ?
S1 N2 C15 C7 18.9(6) . . . . ?
S1 N2 C15 C4 -163.2(3) . . . . ?
C2 C4 C15 C7 -3.0(6) . . . . ?
C5 C4 C15 C7 178.5(4) . . . . ?
C2 C4 C15 N2 179.0(4) . . . . ?
C5 C4 C15 N2 0.5(6) . . . . ?
C26 C9 C16 C17 1.1(6) . . . . ?
C37 C9 C16 C17 -176.5(4) . . . . ?
C26 C9 C16 C34 179.8(4) . . . . ?
C37 C9 C16 C34 2.2(6) . . . . ?
C9 C16 C17 C24 -0.2(6) . . . . ?
C34 C16 C17 C24 -178.8(4) . . . . ?
C9 C16 C17 C33 177.1(4) . . . . ?
C34 C16 C17 C33 -1.5(6) . . . . ?
C22 C11 C18 C25 0.1(6) . . . . ?
C10 C8 C19 C21 -23.9(6) . . . . ?
C23 C8 C19 C21 161.7(4) . . . . ?
C10 C8 C19 C20 96.1(5) . . . . ?
C23 C8 C19 C20 -78.4(5) . . . . ?
C10 C8 C19 C27 -145.2(4) . . . . ?
C23 C8 C19 C27 40.3(6) . . . . ?
C18 C11 C22 C29 0.4(6) . . . . ?
C18 C11 C22 S2 -179.4(3) . . . . ?
O4 S2 C22 C29 19.8(4) . . . . ?
O5 S2 C22 C29 151.4(3) . . . . ?
N1 S2 C22 C29 -91.6(4) . . . . ?
O4 S2 C22 C11 -160.4(3) . . . . ?
O5 S2 C22 C11 -28.8(4) . . . . ?
N1 S2 C22 C11 88.2(4) . . . . ?
C6 C12 C23 C8 -2.5(7) . . . . ?
C10 C8 C23 C12 3.2(7) . . . . ?
C19 C8 C23 C12 178.0(4) . . . . ?
C16 C17 C24 C28 -1.0(7) . . . . ?
C33 C17 C24 C28 -178.3(4) . . . . ?
C16 C17 C24 C38 178.0(4) . . . . ?
C33 C17 C24 C38 0.8(7) . . . . ?
C29 C13 C25 C18 1.9(7) . . . . ?
C29 C13 C25 C30 -179.5(4) . . . . ?
C11 C18 C25 C13 -1.2(6) . . . . ?
C11 C18 C25 C30 -179.8(4) . . . . ?
C16 C9 C26 C28 -0.8(7) . . . . ?
C37 C9 C26 C28 176.7(4) . . . . ?
C16 C9 C26 C35 178.7(4) . . . . ?
C37 C9 C26 C35 -3.8(7) . . . . ?
C17 C24 C28 C26 1.3(7) . . . . ?
C38 C24 C28 C26 -177.7(4) . . . . ?
C17 C24 C28 C39 179.3(4) . . . . ?
C38 C24 C28 C39 0.3(7) . . . . ?
C9 C26 C28 C24 -0.4(7) . . . . ?
C35 C26 C28 C24 -179.9(4) . . . . ?
C9 C26 C28 C39 -178.4(4) . . . . ?
C35 C26 C28 C39 2.1(7) . . . . ?
C25 C13 C29 C22 -1.5(7) . . . . ?
C11 C22 C29 C13 0.2(7) . . . . ?
S2 C22 C29 C13 -179.9(3) . . . . ?
C13 C25 C30 C32 -56.3(5) . . . . ?
C18 C25 C30 C32 122.2(5) . . . . ?
C13 C25 C30 C36 63.6(6) . . . . ?
C18 C25 C30 C36 -117.9(5) . . . . ?
C13 C25 C30 C31 -176.3(4) . . . . ?
C18 C25 C30 C31 2.2(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 . . 3_567 2.532(4) 0.880 1.854 132.4 no
N2 H2A O2 . . . 2.529(4) 0.880 1.860 131.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160421TT2
_database_code_depnum_ccdc_archive 'CCDC 1576397'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H70 N6 O10 S4'
_chemical_formula_moiety         'C68 H70 N6 O10 S4'
_chemical_formula_weight         1259.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9203(2)
_cell_length_b                   11.9997(2)
_cell_length_c                   12.8965(2)
_cell_angle_alpha                84.6483(10)
_cell_angle_beta                 73.4045(9)
_cell_angle_gamma                75.8535(10)
_cell_volume                     1569.95(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664.00
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.909

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18017
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5643
_reflns_number_gt                4674
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1131
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5643
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0685P)²+0.4478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.28629(5) 0.22047(4) 1.37520(4) 0.02183(14) Uani 1 1 d . . . . .
S45 S 0.52812(5) 0.39074(4) 0.77932(4) 0.02135(14) Uani 1 1 d . . . . .
O2 O 0.51221(14) 0.48541(11) 0.84574(11) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.62810(15) 0.05706(12) 0.79843(11) 0.0299(4) Uani 1 1 d . . . . .
O4 O 0.22353(13) 0.14972(12) 1.45912(11) 0.0258(3) Uani 1 1 d . . . . .
O5 O 0.61893(13) 0.38169(12) 0.67442(11) 0.0265(3) Uani 1 1 d . . . . .
O7 O 0.22122(13) 0.33672(12) 1.35997(11) 0.0261(3) Uani 1 1 d . . . . .
N6 N 0.57924(16) 0.26966(14) 0.84282(13) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.6528 0.2231 0.8088 0.027 Uiso 1 1 calc R U . . .
N10 N 0.9360(3) -0.2901(2) 0.8940(2) 0.0611(7) Uani 1 1 d . . . . .
N11 N 0.31635(16) 0.14787(14) 1.26514(13) 0.0234(4) Uani 1 1 d . . . . .
H11 H 0.2865 0.0849 1.2735 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6415(2) 0.11090(18) 1.42507(17) 0.0270(5) Uani 1 1 d . . . . .
H8 H 0.6935 0.0394 1.4417 0.032 Uiso 1 1 calc R U . . .
C9 C 0.37292(19) 0.38610(17) 0.76790(16) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.44145(19) 0.21927(17) 1.39081(15) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.56752(19) 0.03077(17) 0.89176(16) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.38401(19) 0.17485(17) 1.15987(16) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.4597(2) 0.31667(17) 1.02864(16) 0.0250(5) Uani 1 1 d . . . . .
H15 H 0.4677 0.3938 1.0119 0.030 Uiso 1 1 calc R U . . .
C16 C 0.44088(18) 0.08978(16) 1.08085(16) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.50605(18) 0.11999(17) 0.97345(16) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.5194(2) 0.11496(18) 1.41304(17) 0.0255(5) Uani 1 1 d . . . . .
H18 H 0.4885 0.0465 1.4199 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1386(2) 0.43388(18) 0.83451(17) 0.0270(5) Uani 1 1 d . . . . .
H19 H 0.0617 0.4716 0.8860 0.032 Uiso 1 1 calc R U . . .
C20 C 0.51359(19) 0.23556(17) 0.94754(16) 0.0217(4) Uani 1 1 d . . . . .
C21 C 0.4858(2) 0.31967(18) 1.38077(16) 0.0257(5) Uani 1 1 d . . . . .
H21 H 0.4320 0.3911 1.3661 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3956(2) 0.28809(17) 1.13167(17) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.3587 0.3457 1.1846 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7696(2) -0.1055(2) 1.10351(19) 0.0379(6) Uani 1 1 d . . . . .
H23 H 0.7541 -0.1771 1.1354 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2423(2) 0.31911(18) 0.67733(17) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.2363 0.2778 0.6202 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3643(2) 0.32480(18) 0.68412(16) 0.0260(5) Uani 1 1 d . . . . .
H25 H 0.4415 0.2876 0.6326 0.031 Uiso 1 1 calc R U . . .
C26 C -0.1203(2) 0.4231(2) 0.8333(2) 0.0419(6) Uani 1 1 d . . . . .
H26A H -0.2034 0.4145 0.8238 0.050 Uiso 1 1 calc R U . . .
H26B H -0.1103 0.3888 0.9032 0.050 Uiso 1 1 calc R U . . .
H26C H -0.1203 0.5049 0.8311 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2602(2) 0.44082(18) 0.84228(17) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.2664 0.4831 0.8986 0.032 Uiso 1 1 calc R U . . .
C28 C -0.0062(2) 0.36226(19) 0.74221(18) 0.0295(5) Uani 1 1 d . . . . .
C29 C -0.0238(2) 0.4156(2) 0.63274(19) 0.0357(5) Uani 1 1 d . . . . .
H29A H -0.1088 0.4093 0.6255 0.043 Uiso 1 1 calc R U . . .
H29B H -0.0207 0.4969 0.6290 0.043 Uiso 1 1 calc R U . . .
H29C H 0.0468 0.3748 0.5739 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6102(2) 0.31446(18) 1.39245(17) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.6406 0.3832 1.3861 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8309(2) 0.19931(19) 1.42188(18) 0.0291(5) Uani 1 1 d . . . . .
C32 C 0.9269(2) 0.1173(2) 1.3338(2) 0.0378(6) Uani 1 1 d . . . . .
H32A H 0.9032 0.0426 1.3436 0.045 Uiso 1 1 calc R U . . .
H32B H 0.9220 0.1500 1.2622 0.045 Uiso 1 1 calc R U . . .
H32C H 1.0166 0.1072 1.3396 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6908(2) 0.21017(18) 1.41328(16) 0.0241(4) Uani 1 1 d . . . . .
C34 C 0.1266(2) 0.37270(18) 0.75260(17) 0.0252(5) Uani 1 1 d . . . . .
C35 C -0.0090(2) 0.2342(2) 0.7461(2) 0.0361(5) Uani 1 1 d . . . . .
H35A H -0.0940 0.2271 0.7395 0.043 Uiso 1 1 calc R U . . .
H35B H 0.0613 0.1949 0.6863 0.043 Uiso 1 1 calc R U . . .
H35C H 0.0038 0.1991 0.8151 0.043 Uiso 1 1 calc R U . . .
C36 C 0.8695(2) 0.3152(2) 1.4051(2) 0.0369(6) Uani 1 1 d . . . . .
H36A H 0.8626 0.3481 1.3340 0.044 Uiso 1 1 calc R U . . .
H36B H 0.8106 0.3675 1.4617 0.044 Uiso 1 1 calc R U . . .
H36C H 0.9601 0.3041 1.4088 0.044 Uiso 1 1 calc R U . . .
C38 C 0.8414(2) -0.0986(2) 0.99617(19) 0.0333(5) Uani 1 1 d . . . . .
C39 C 0.8422(2) 0.1487(2) 1.53361(18) 0.0337(5) Uani 1 1 d . . . . .
H39A H 0.8176 0.0743 1.5451 0.040 Uiso 1 1 calc R U . . .
H39B H 0.9329 0.1381 1.5370 0.040 Uiso 1 1 calc R U . . .
H39C H 0.7834 0.2014 1.5899 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8945(2) -0.2042(2) 0.9373(2) 0.0417(6) Uani 1 1 d . . . . .
C41 C 0.8121(2) 0.1046(2) 1.0097(2) 0.0429(6) Uani 1 1 d . . . . .
H41 H 0.8255 0.1768 0.9779 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8627(2) 0.0060(2) 0.9483(2) 0.0367(6) Uani 1 1 d . . . . .
H42 H 0.9111 0.0103 0.8746 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7213(3) -0.0071(3) 1.1631(2) 0.0466(7) Uani 1 1 d . . . . .
H43 H 0.6729 -0.0113 1.2368 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7423(2) 0.0973(3) 1.1170(2) 0.0463(7) Uani 1 1 d . . . . .
H44 H 0.7087 0.1645 1.1591 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O7 1.4260(14) . ?
S1 O4 1.4322(14) . ?
S1 N11 1.6449(17) . ?
S1 C12 1.759(2) . ?
S45 O5 1.4262(14) . ?
S45 O2 1.4333(14) . ?
S45 N6 1.6540(16) . ?
S45 C9 1.757(2) . ?
O3 C13 1.250(2) . ?
N6 C20 1.412(2) . ?
N6 H6 0.8800 . ?
N10 C40 1.147(3) . ?
N11 C14 1.399(2) . ?
N11 H11 0.8800 . ?
C8 C18 1.374(3) . ?
C8 C33 1.402(3) . ?
C8 H8 0.9500 . ?
C9 C27 1.383(3) . ?
C9 C25 1.399(3) . ?
C12 C21 1.387(3) . ?
C12 C18 1.388(3) . ?
C13 C17 1.470(3) . ?
C13 C16 1.475(3) 2_657 ?
C14 C22 1.400(3) . ?
C14 C16 1.410(3) . ?
C15 C22 1.369(3) . ?
C15 C20 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.423(3) . ?
C16 C13 1.475(3) 2_657 ?
C17 C20 1.413(3) . ?
C18 H18 0.9500 . ?
C19 C27 1.383(3) . ?
C19 C34 1.394(3) . ?
C19 H19 0.9500 . ?
C21 C30 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C43 1.376(4) . ?
C23 C38 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 C34 1.404(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.531(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 C34 1.530(3) . ?
C28 C29 1.538(3) . ?
C28 C35 1.540(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.396(3) . ?
C30 H30 0.9500 . ?
C31 C36 1.528(3) . ?
C31 C39 1.537(3) . ?
C31 C33 1.538(3) . ?
C31 C32 1.544(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C42 1.388(3) . ?
C38 C40 1.445(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C44 1.382(4) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.379(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 S1 O4 119.99(9) . . ?
O7 S1 N11 110.09(8) . . ?
O4 S1 N11 103.25(9) . . ?
O7 S1 C12 108.42(9) . . ?
O4 S1 C12 108.84(9) . . ?
N11 S1 C12 105.26(9) . . ?
O5 S45 O2 119.83(9) . . ?
O5 S45 N6 104.04(8) . . ?
O2 S45 N6 108.77(8) . . ?
O5 S45 C9 109.15(9) . . ?
O2 S45 C9 108.29(9) . . ?
N6 S45 C9 105.89(9) . . ?
C20 N6 S45 124.79(14) . . ?
C20 N6 H6 117.6 . . ?
S45 N6 H6 117.6 . . ?
C14 N11 S1 127.38(14) . . ?
C14 N11 H11 116.3 . . ?
S1 N11 H11 116.3 . . ?
C18 C8 C33 121.34(19) . . ?
C18 C8 H8 119.3 . . ?
C33 C8 H8 119.3 . . ?
C27 C9 C25 120.26(19) . . ?
C27 C9 S45 120.29(16) . . ?
C25 C9 S45 119.44(15) . . ?
C21 C12 C18 120.44(19) . . ?
C21 C12 S1 121.15(15) . . ?
C18 C12 S1 118.41(16) . . ?
O3 C13 C17 119.76(18) . . ?
O3 C13 C16 119.65(18) . 2_657 ?
C17 C13 C16 120.58(18) . 2_657 ?
N11 C14 C22 119.82(18) . . ?
N11 C14 C16 121.11(17) . . ?
C22 C14 C16 119.06(18) . . ?
C22 C15 C20 121.77(19) . . ?
C22 C15 H15 119.1 . . ?
C20 C15 H15 119.1 . . ?
C14 C16 C17 120.06(18) . . ?
C14 C16 C13 120.51(18) . 2_657 ?
C17 C16 C13 119.43(18) . 2_657 ?
C20 C17 C16 119.23(18) . . ?
C20 C17 C13 120.79(18) . . ?
C16 C17 C13 119.96(18) . . ?
C8 C18 C12 119.89(19) . . ?
C8 C18 H18 120.1 . . ?
C12 C18 H18 120.1 . . ?
C27 C19 C34 121.31(19) . . ?
C27 C19 H19 119.3 . . ?
C34 C19 H19 119.3 . . ?
C15 C20 N6 119.38(18) . . ?
C15 C20 C17 119.08(18) . . ?
N6 C20 C17 121.49(18) . . ?
C12 C21 C30 119.19(18) . . ?
C12 C21 H21 120.4 . . ?
C30 C21 H21 120.4 . . ?
C15 C22 C14 120.75(19) . . ?
C15 C22 H22 119.6 . . ?
C14 C22 H22 119.6 . . ?
C43 C23 C38 119.1(2) . . ?
C43 C23 H23 120.4 . . ?
C38 C23 H23 120.4 . . ?
C25 C24 C34 121.7(2) . . ?
C25 C24 H24 119.1 . . ?
C34 C24 H24 119.1 . . ?
C24 C25 C9 119.10(19) . . ?
C24 C25 H25 120.5 . . ?
C9 C25 H25 120.5 . . ?
C28 C26 H26A 109.5 . . ?
C28 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C28 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C9 119.9(2) . . ?
C19 C27 H27 120.1 . . ?
C9 C27 H27 120.1 . . ?
C34 C28 C26 111.97(18) . . ?
C34 C28 C29 109.02(18) . . ?
C26 C28 C29 109.04(19) . . ?
C34 C28 C35 109.18(17) . . ?
C26 C28 C35 108.7(2) . . ?
C29 C28 C35 108.89(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 C33 121.22(19) . . ?
C21 C30 H30 119.4 . . ?
C33 C30 H30 119.4 . . ?
C36 C31 C39 108.87(19) . . ?
C36 C31 C33 112.04(18) . . ?
C39 C31 C33 109.95(17) . . ?
C36 C31 C32 108.65(19) . . ?
C39 C31 C32 108.98(19) . . ?
C33 C31 C32 108.30(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 C8 117.88(19) . . ?
C30 C33 C31 123.12(19) . . ?
C8 C33 C31 118.99(18) . . ?
C19 C34 C24 117.73(19) . . ?
C19 C34 C28 122.71(18) . . ?
C24 C34 C28 119.57(19) . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C38 C23 120.8(2) . . ?
C42 C38 C40 121.6(2) . . ?
C23 C38 C40 117.6(2) . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 C38 177.6(3) . . ?
C44 C41 C42 120.0(2) . . ?
C44 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C38 C42 C41 119.1(2) . . ?
C38 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C23 C43 C44 120.7(3) . . ?
C23 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C41 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C41 C44 H44 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 S45 N6 C20 -174.97(16) . . . . ?
O2 S45 N6 C20 56.24(18) . . . . ?
C9 S45 N6 C20 -59.96(18) . . . . ?
O7 S1 N11 C14 54.88(18) . . . . ?
O4 S1 N11 C14 -175.86(16) . . . . ?
C12 S1 N11 C14 -61.78(18) . . . . ?
O5 S45 C9 C27 -151.66(16) . . . . ?
O2 S45 C9 C27 -19.64(19) . . . . ?
N6 S45 C9 C27 96.88(18) . . . . ?
O5 S45 C9 C25 29.53(18) . . . . ?
O2 S45 C9 C25 161.55(15) . . . . ?
N6 S45 C9 C25 -81.93(17) . . . . ?
O7 S1 C12 C21 -4.0(2) . . . . ?
O4 S1 C12 C21 -136.07(17) . . . . ?
N11 S1 C12 C21 113.81(17) . . . . ?
O7 S1 C12 C18 176.32(15) . . . . ?
O4 S1 C12 C18 44.23(18) . . . . ?
N11 S1 C12 C18 -65.89(18) . . . . ?
S1 N11 C14 C22 -21.7(3) . . . . ?
S1 N11 C14 C16 158.49(15) . . . . ?
N11 C14 C16 C17 178.22(17) . . . . ?
C22 C14 C16 C17 -1.6(3) . . . . ?
N11 C14 C16 C13 -1.2(3) . . . 2_657 ?
C22 C14 C16 C13 178.95(18) . . . 2_657 ?
C14 C16 C17 C20 0.4(3) . . . . ?
C13 C16 C17 C20 179.85(17) 2_657 . . . ?
C14 C16 C17 C13 178.79(17) . . . . ?
C13 C16 C17 C13 -1.7(3) 2_657 . . . ?
O3 C13 C17 C20 0.6(3) . . . . ?
C16 C13 C17 C20 -179.86(17) 2_657 . . . ?
O3 C13 C17 C16 -177.82(18) . . . . ?
C16 C13 C17 C16 1.8(3) 2_657 . . . ?
C33 C8 C18 C12 -1.3(3) . . . . ?
C21 C12 C18 C8 -0.1(3) . . . . ?
S1 C12 C18 C8 179.61(16) . . . . ?
C22 C15 C20 N6 -179.66(18) . . . . ?
C22 C15 C20 C17 -2.4(3) . . . . ?
S45 N6 C20 C15 -41.9(3) . . . . ?
S45 N6 C20 C17 140.86(16) . . . . ?
C16 C17 C20 C15 1.6(3) . . . . ?
C13 C17 C20 C15 -176.82(17) . . . . ?
C16 C17 C20 N6 178.78(17) . . . . ?
C13 C17 C20 N6 0.4(3) . . . . ?
C18 C12 C21 C30 0.5(3) . . . . ?
S1 C12 C21 C30 -179.20(15) . . . . ?
C20 C15 C22 C14 1.2(3) . . . . ?
N11 C14 C22 C15 -178.98(18) . . . . ?
C16 C14 C22 C15 0.8(3) . . . . ?
C34 C24 C25 C9 -0.3(3) . . . . ?
C27 C9 C25 C24 -0.5(3) . . . . ?
S45 C9 C25 C24 178.36(15) . . . . ?
C34 C19 C27 C9 -0.2(3) . . . . ?
C25 C9 C27 C19 0.7(3) . . . . ?
S45 C9 C27 C19 -178.10(16) . . . . ?
C12 C21 C30 C33 0.4(3) . . . . ?
C21 C30 C33 C8 -1.7(3) . . . . ?
C21 C30 C33 C31 177.25(19) . . . . ?
C18 C8 C33 C30 2.1(3) . . . . ?
C18 C8 C33 C31 -176.88(19) . . . . ?
C36 C31 C33 C30 0.0(3) . . . . ?
C39 C31 C33 C30 121.2(2) . . . . ?
C32 C31 C33 C30 -119.8(2) . . . . ?
C36 C31 C33 C8 178.99(19) . . . . ?
C39 C31 C33 C8 -59.8(3) . . . . ?
C32 C31 C33 C8 59.2(2) . . . . ?
C27 C19 C34 C24 -0.6(3) . . . . ?
C27 C19 C34 C28 179.40(19) . . . . ?
C25 C24 C34 C19 0.9(3) . . . . ?
C25 C24 C34 C28 -179.15(19) . . . . ?
C26 C28 C34 C19 -1.7(3) . . . . ?
C29 C28 C34 C19 119.0(2) . . . . ?
C35 C28 C34 C19 -122.1(2) . . . . ?
C26 C28 C34 C24 178.3(2) . . . . ?
C29 C28 C34 C24 -61.0(3) . . . . ?
C35 C28 C34 C24 57.9(3) . . . . ?
C43 C23 C38 C42 -1.1(3) . . . . ?
C43 C23 C38 C40 177.9(2) . . . . ?
C23 C38 C42 C41 0.6(3) . . . . ?
C40 C38 C42 C41 -178.3(2) . . . . ?
C44 C41 C42 C38 0.3(4) . . . . ?
C38 C23 C43 C44 0.7(4) . . . . ?
C23 C43 C44 C41 0.3(4) . . . . ?
C42 C41 C44 C43 -0.8(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N6 H6 O3 . . . 2.560(2) 0.880 2.096 112.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_160421TT
_database_code_depnum_ccdc_archive 'CCDC 1576399'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C70 H82 N4 O10 S4'
_chemical_formula_moiety         'C70 H82 N4 O10 S4'
_chemical_formula_weight         1267.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2092(4)
_cell_length_b                   12.1810(4)
_cell_length_c                   12.8326(4)
_cell_angle_alpha                85.5050(17)
_cell_angle_beta                 74.8198(18)
_cell_angle_gamma                73.1335(18)
_cell_volume                     1618.26(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7964
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      68.13
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             674.00
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.912

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18885
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         3.569
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5820
_reflns_number_gt                3270
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.3241
_refine_ls_wR_factor_gt          0.2700
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5820
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.03206(12) 0.38474(9) 0.78927(9) 0.0690(4) Uani 1 1 d . . . . .
S3 S -0.19430(12) 0.22217(10) 1.37974(9) 0.0748(5) Uani 1 1 d . . . . .
O2 O 0.1200(3) 0.3723(3) 0.6841(2) 0.0748(9) Uani 1 1 d . . . . .
O4 O 0.0196(4) 0.4757(3) 0.8582(3) 0.0877(11) Uani 1 1 d . . . . .
O5 O -0.2633(3) 0.3369(2) 1.3633(3) 0.0811(10) Uani 1 1 d . . . . .
O6 O -0.1137(3) -0.0522(2) 1.2008(2) 0.0710(8) Uani 1 1 d . . . . .
H6 H -0.1127 -0.1216 1.2042 0.085 Uiso 1 1 calc R U . . .
O7 O -0.2507(3) 0.1532(3) 1.4618(2) 0.0877(11) Uani 1 1 d . . . . .
N8 N -0.1586(4) 0.1478(3) 1.2698(3) 0.0741(11) Uani 1 1 d . . . . .
H9 H -0.1807 0.0834 1.2777 0.089 Uiso 1 1 calc R U . . .
N45 N 0.0777(3) 0.2625(3) 0.8493(3) 0.0615(9) Uani 1 1 d . . . . .
H45 H 0.1464 0.2117 0.8129 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0604(4) -0.0289(4) 1.1075(3) 0.0597(10) Uani 1 1 d . . . . .
C11 C 0.0091(4) 0.1175(3) 0.9765(3) 0.0575(10) Uani 1 1 d . . . . .
C12 C 0.0190(4) 0.2297(3) 0.9532(3) 0.0586(10) Uani 1 1 d . . . . .
C13 C -0.0494(4) 0.0882(3) 1.0830(3) 0.0583(10) Uani 1 1 d . . . . .
C14 C -0.0854(4) 0.2820(4) 1.1394(4) 0.0688(12) Uani 1 1 d . . . . .
H14 H -0.1175 0.3392 1.1939 0.083 Uiso 1 1 calc R U . . .
C15 C -0.0278(4) 0.3092(4) 1.0362(3) 0.0657(11) Uani 1 1 d . . . . .
H15 H -0.0197 0.3847 1.0213 0.079 Uiso 1 1 calc R U . . .
C16 C -0.1212(5) 0.3927(4) 0.7749(3) 0.0687(12) Uani 1 1 d . . . . .
C17 C -0.0457(5) 0.2226(4) 1.3986(3) 0.0721(13) Uani 1 1 d . . . . .
C18 C -0.0975(4) 0.1732(4) 1.1651(3) 0.0643(11) Uani 1 1 d . . . . .
C19 C -0.1334(5) 0.3316(5) 0.6928(4) 0.0812(14) Uani 1 1 d . . . . .
H19 H -0.0584 0.2900 0.6423 0.097 Uiso 1 1 calc R U . . .
C20 C -0.0100(5) 0.3225(4) 1.3916(4) 0.0770(13) Uani 1 1 d . . . . .
H20 H -0.0669 0.3937 1.3780 0.092 Uiso 1 1 calc R U . . .
C21 C -0.2326(5) 0.4536(4) 0.8479(4) 0.0837(15) Uani 1 1 d . . . . .
H21 H -0.2267 0.4960 0.9045 0.100 Uiso 1 1 calc R U . . .
C22 C 0.0356(6) 0.1215(5) 1.4206(4) 0.0918(16) Uani 1 1 d . . . . .
H22 H 0.0095 0.0534 1.4254 0.110 Uiso 1 1 calc R U . . .
C23 C 0.1110(6) 0.3174(5) 1.4048(4) 0.0900(16) Uani 1 1 d . . . . .
H23 H 0.1376 0.3855 1.3983 0.108 Uiso 1 1 calc R U . . .
C24 C -0.2527(5) 0.3309(5) 0.6841(4) 0.0956(18) Uani 1 1 d . . . . .
H24 H -0.2581 0.2889 0.6270 0.115 Uiso 1 1 calc R U . . .
C25 C -0.3542(6) 0.4518(5) 0.8369(4) 0.0971(17) Uani 1 1 d . . . . .
H25 H -0.4299 0.4943 0.8861 0.117 Uiso 1 1 calc R U . . .
C26 C -0.3653(5) 0.3893(5) 0.7555(4) 0.0951(18) Uani 1 1 d . . . . .
C27 C 0.3419(6) 0.0152(11) 0.9603(9) 0.177(4) Uani 1 1 d . . . . .
H27 H 0.3821 0.0324 0.8885 0.213 Uiso 1 1 calc R U . . .
C28 C 0.2893(6) 0.1024(7) 1.0575(6) 0.0981(18) Uani 1 1 d . . . . .
C29 C 0.1504(7) 0.1154(6) 1.4358(5) 0.1013(19) Uani 1 1 d . . . . .
H29 H 0.2033 0.0434 1.4525 0.122 Uiso 1 1 calc R U . . .
C30 C 0.3190(6) -0.1012(7) 0.9982(8) 0.117(2) Uani 1 1 d . . . . .
C31 C 0.1944(6) 0.2123(6) 1.4277(5) 0.0990(18) Uani 1 1 d . . . . .
C32 C -0.4953(6) 0.3821(7) 0.7421(5) 0.109(2) Uani 1 1 d . . . . .
C33 C 0.2351(7) 0.0642(7) 1.1505(7) 0.114(2) Uani 1 1 d . . . . .
H33 H 0.2032 0.1186 1.2075 0.137 Uiso 1 1 calc R U . . .
C34 C -0.5122(6) 0.4310(6) 0.6329(5) 0.121(2) Uani 1 1 d . . . . .
H34A H -0.4415 0.3873 0.5758 0.145 Uiso 1 1 calc R U . . .
H34B H -0.5944 0.4256 0.6235 0.145 Uiso 1 1 calc R U . . .
H34C H -0.5118 0.5115 0.6287 0.145 Uiso 1 1 calc R U . . .
C35 C -0.4956(7) 0.2558(7) 0.7479(6) 0.126(2) Uani 1 1 d . . . . .
H35A H -0.4846 0.2239 0.8184 0.152 Uiso 1 1 calc R U . . .
H35B H -0.5776 0.2505 0.7383 0.152 Uiso 1 1 calc R U . . .
H35C H -0.4247 0.2125 0.6907 0.152 Uiso 1 1 calc R U . . .
C36 C 0.2599(7) -0.1166(8) 1.1045(8) 0.136(3) Uani 1 1 d . . . . .
H36 H 0.2497 -0.1907 1.1248 0.163 Uiso 1 1 calc R U . . .
C37 C 0.3278(7) 0.2047(8) 1.4374(6) 0.125(2) Uani 1 1 d . . . . .
C38 C 0.3529(7) 0.1459(6) 1.5447(5) 0.128(2) Uani 1 1 d . . . . .
H38A H 0.4402 0.1425 1.5481 0.154 Uiso 1 1 calc R U . . .
H38B H 0.2903 0.1903 1.6060 0.154 Uiso 1 1 calc R U . . .
H38C H 0.3439 0.0680 1.5476 0.154 Uiso 1 1 calc R U . . .
C39 C -0.6060(7) 0.4512(9) 0.8289(6) 0.169(4) Uani 1 1 d . . . . .
H39A H -0.5965 0.4208 0.9001 0.203 Uiso 1 1 calc R U . . .
H39B H -0.6051 0.5317 0.8238 0.203 Uiso 1 1 calc R U . . .
H39C H -0.6877 0.4458 0.8186 0.203 Uiso 1 1 calc R U . . .
C40 C 0.3559(8) 0.3222(10) 1.4308(7) 0.160(4) Uani 1 1 d . . . . .
H40A H 0.4437 0.3112 1.4375 0.192 Uiso 1 1 calc R U . . .
H40B H 0.3475 0.3584 1.3612 0.192 Uiso 1 1 calc R U . . .
H40C H 0.2945 0.3714 1.4894 0.192 Uiso 1 1 calc R U . . .
C41 C 0.4264(7) 0.1269(9) 1.3429(6) 0.164(4) Uani 1 1 d . . . . .
H41A H 0.5143 0.1202 1.3469 0.197 Uiso 1 1 calc R U . . .
H41B H 0.4127 0.0505 1.3491 0.197 Uiso 1 1 calc R U . . .
H41C H 0.4138 0.1613 1.2735 0.197 Uiso 1 1 calc R U . . .
C42 C 0.2172(8) -0.0399(10) 1.1787(10) 0.159(4) Uani 1 1 d . . . . .
H42 H 0.1748 -0.0559 1.2502 0.191 Uiso 1 1 calc R U . . .
C43 C 0.2954(10) 0.2207(9) 1.0502(9) 0.193(5) Uani 1 1 d . . . . .
H43A H 0.3383 0.2370 0.9761 0.231 Uiso 1 1 calc R U . . .
H43B H 0.2080 0.2727 1.0697 0.231 Uiso 1 1 calc R U . . .
H43C H 0.3441 0.2320 1.0998 0.231 Uiso 1 1 calc R U . . .
C44 C 0.3602(10) -0.2095(10) 0.9339(10) 0.240(6) Uani 1 1 d . . . . .
H44A H 0.4017 -0.1949 0.8589 0.288 Uiso 1 1 calc R U . . .
H44B H 0.4212 -0.2690 0.9649 0.288 Uiso 1 1 calc R U . . .
H44C H 0.2846 -0.2354 0.9358 0.288 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.424(3) . ?
S1 O2 1.437(3) . ?
S1 N45 1.630(3) . ?
S1 C16 1.750(5) . ?
S3 O5 1.417(3) . ?
S3 O7 1.427(3) . ?
S3 N8 1.632(4) . ?
S3 C17 1.746(6) . ?
O6 C10 1.241(5) . ?
O6 H6 0.8400 . ?
N8 C18 1.395(5) . ?
N8 H9 0.8800 . ?
N45 C12 1.407(5) . ?
N45 H45 0.8800 . ?
C10 C11 1.468(5) 2_557 ?
C10 C13 1.469(6) . ?
C11 C12 1.406(5) . ?
C11 C13 1.419(6) . ?
C11 C10 1.468(5) 2_557 ?
C12 C15 1.386(5) . ?
C13 C18 1.422(5) . ?
C14 C15 1.374(6) . ?
C14 C18 1.378(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.393(6) . ?
C16 C21 1.394(6) . ?
C17 C22 1.362(7) . ?
C17 C20 1.377(7) . ?
C19 C24 1.373(7) . ?
C19 H19 0.9500 . ?
C20 C23 1.394(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.413(8) . ?
C21 H21 0.9500 . ?
C22 C29 1.331(8) . ?
C22 H22 0.9500 . ?
C23 C31 1.410(8) . ?
C23 H23 0.9500 . ?
C24 C26 1.384(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9500 . ?
C26 C32 1.538(8) . ?
C27 C30 1.533(11) . ?
C27 C28 1.578(12) . ?
C27 H27 0.9500 . ?
C28 C33 1.306(9) . ?
C28 C43 1.458(11) . ?
C29 C31 1.394(9) . ?
C29 H29 0.9500 . ?
C30 C36 1.376(10) . ?
C30 C44 1.500(12) . ?
C31 C37 1.507(9) . ?
C32 C34 1.516(8) . ?
C32 C39 1.518(9) . ?
C32 C35 1.535(9) . ?
C33 C42 1.348(11) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C42 1.285(11) . ?
C36 H36 0.9500 . ?
C37 C40 1.544(12) . ?
C37 C38 1.556(9) . ?
C37 C41 1.569(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O2 120.1(2) . . ?
O4 S1 N45 109.11(19) . . ?
O2 S1 N45 104.66(19) . . ?
O4 S1 C16 108.1(2) . . ?
O2 S1 C16 108.7(2) . . ?
N45 S1 C16 105.3(2) . . ?
O5 S3 O7 120.4(2) . . ?
O5 S3 N8 109.9(2) . . ?
O7 S3 N8 103.58(19) . . ?
O5 S3 C17 108.2(2) . . ?
O7 S3 C17 108.9(2) . . ?
N8 S3 C17 104.7(2) . . ?
C10 O6 H6 109.5 . . ?
C18 N8 S3 128.4(3) . . ?
C18 N8 H9 115.8 . . ?
S3 N8 H9 115.8 . . ?
C12 N45 S1 126.9(3) . . ?
C12 N45 H45 116.6 . . ?
S1 N45 H45 116.6 . . ?
O6 C10 C11 120.3(4) . 2_557 ?
O6 C10 C13 118.9(4) . . ?
C11 C10 C13 120.8(4) 2_557 . ?
C12 C11 C13 119.9(4) . . ?
C12 C11 C10 120.9(4) . 2_557 ?
C13 C11 C10 119.2(4) . 2_557 ?
C15 C12 C11 118.6(4) . . ?
C15 C12 N45 119.3(4) . . ?
C11 C12 N45 122.1(4) . . ?
C11 C13 C18 119.4(4) . . ?
C11 C13 C10 120.0(3) . . ?
C18 C13 C10 120.6(4) . . ?
C15 C14 C18 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C18 C14 H14 119.5 . . ?
C14 C15 C12 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C12 C15 H15 119.0 . . ?
C19 C16 C21 118.7(5) . . ?
C19 C16 S1 119.7(4) . . ?
C21 C16 S1 121.5(4) . . ?
C22 C17 C20 120.0(6) . . ?
C22 C17 S3 118.7(4) . . ?
C20 C17 S3 121.3(4) . . ?
C14 C18 N8 120.2(4) . . ?
C14 C18 C13 119.1(4) . . ?
N8 C18 C13 120.7(4) . . ?
C24 C19 C16 120.7(5) . . ?
C24 C19 H19 119.6 . . ?
C16 C19 H19 119.6 . . ?
C17 C20 C23 118.8(5) . . ?
C17 C20 H20 120.6 . . ?
C23 C20 H20 120.6 . . ?
C16 C21 C25 119.5(5) . . ?
C16 C21 H21 120.3 . . ?
C25 C21 H21 120.3 . . ?
C29 C22 C17 122.0(6) . . ?
C29 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C20 C23 C31 120.8(6) . . ?
C20 C23 H23 119.6 . . ?
C31 C23 H23 119.6 . . ?
C19 C24 C26 122.3(5) . . ?
C19 C24 H24 118.8 . . ?
C26 C24 H24 118.8 . . ?
C26 C25 C21 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C21 C25 H25 119.3 . . ?
C24 C26 C25 117.4(5) . . ?
C24 C26 C32 119.3(5) . . ?
C25 C26 C32 123.3(5) . . ?
C30 C27 C28 110.4(8) . . ?
C30 C27 H27 124.8 . . ?
C28 C27 H27 124.8 . . ?
C33 C28 C43 118.6(8) . . ?
C33 C28 C27 116.4(8) . . ?
C43 C28 C27 124.9(8) . . ?
C22 C29 C31 121.4(6) . . ?
C22 C29 H29 119.3 . . ?
C31 C29 H29 119.3 . . ?
C36 C30 C44 112.1(10) . . ?
C36 C30 C27 119.8(8) . . ?
C44 C30 C27 128.0(10) . . ?
C29 C31 C23 117.0(6) . . ?
C29 C31 C37 121.6(7) . . ?
C23 C31 C37 121.3(7) . . ?
C34 C32 C39 108.3(6) . . ?
C34 C32 C35 109.2(6) . . ?
C39 C32 C35 110.3(7) . . ?
C34 C32 C26 109.1(6) . . ?
C39 C32 C26 110.8(6) . . ?
C35 C32 C26 109.0(5) . . ?
C28 C33 C42 130.4(10) . . ?
C28 C33 H33 114.8 . . ?
C42 C33 H33 114.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C36 C30 126.0(11) . . ?
C42 C36 H36 117.0 . . ?
C30 C36 H36 117.0 . . ?
C31 C37 C40 113.6(7) . . ?
C31 C37 C38 111.8(6) . . ?
C40 C37 C38 107.8(6) . . ?
C31 C37 C41 107.5(6) . . ?
C40 C37 C41 108.9(7) . . ?
C38 C37 C41 107.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 C33 117.0(12) . . ?
C36 C42 H42 121.5 . . ?
C33 C42 H42 121.5 . . ?
C28 C43 H43A 109.5 . . ?
C28 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C28 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 S3 N8 C18 52.1(4) . . . . ?
O7 S3 N8 C18 -177.9(4) . . . . ?
C17 S3 N8 C18 -63.9(4) . . . . ?
O4 S1 N45 C12 52.9(4) . . . . ?
O2 S1 N45 C12 -177.4(3) . . . . ?
C16 S1 N45 C12 -62.9(4) . . . . ?
C13 C11 C12 C15 0.8(6) . . . . ?
C10 C11 C12 C15 -178.2(4) 2_557 . . . ?
C13 C11 C12 N45 179.1(3) . . . . ?
C10 C11 C12 N45 0.1(6) 2_557 . . . ?
S1 N45 C12 C15 -39.7(5) . . . . ?
S1 N45 C12 C11 142.0(3) . . . . ?
C12 C11 C13 C18 0.0(6) . . . . ?
C10 C11 C13 C18 179.0(4) 2_557 . . . ?
C12 C11 C13 C10 179.8(4) . . . . ?
C10 C11 C13 C10 -1.3(6) 2_557 . . . ?
O6 C10 C13 C11 -178.9(4) . . . . ?
C11 C10 C13 C11 1.3(6) 2_557 . . . ?
O6 C10 C13 C18 0.8(6) . . . . ?
C11 C10 C13 C18 -179.0(4) 2_557 . . . ?
C18 C14 C15 C12 1.0(7) . . . . ?
C11 C12 C15 C14 -1.3(6) . . . . ?
N45 C12 C15 C14 -179.7(4) . . . . ?
O4 S1 C16 C19 165.0(4) . . . . ?
O2 S1 C16 C19 33.2(4) . . . . ?
N45 S1 C16 C19 -78.5(4) . . . . ?
O4 S1 C16 C21 -18.8(5) . . . . ?
O2 S1 C16 C21 -150.6(4) . . . . ?
N45 S1 C16 C21 97.7(4) . . . . ?
O5 S3 C17 C22 177.2(4) . . . . ?
O7 S3 C17 C22 44.7(4) . . . . ?
N8 S3 C17 C22 -65.6(4) . . . . ?
O5 S3 C17 C20 -2.8(4) . . . . ?
O7 S3 C17 C20 -135.3(4) . . . . ?
N8 S3 C17 C20 114.4(4) . . . . ?
C15 C14 C18 N8 -178.8(4) . . . . ?
C15 C14 C18 C13 -0.1(7) . . . . ?
S3 N8 C18 C14 -14.8(6) . . . . ?
S3 N8 C18 C13 166.5(3) . . . . ?
C11 C13 C18 C14 -0.4(6) . . . . ?
C10 C13 C18 C14 179.9(4) . . . . ?
C11 C13 C18 N8 178.3(4) . . . . ?
C10 C13 C18 N8 -1.4(6) . . . . ?
C21 C16 C19 C24 -0.3(7) . . . . ?
S1 C16 C19 C24 176.0(4) . . . . ?
C22 C17 C20 C23 1.5(7) . . . . ?
S3 C17 C20 C23 -178.5(4) . . . . ?
C19 C16 C21 C25 0.1(7) . . . . ?
S1 C16 C21 C25 -176.1(4) . . . . ?
C20 C17 C22 C29 -0.1(8) . . . . ?
S3 C17 C22 C29 179.9(4) . . . . ?
C17 C20 C23 C31 -1.6(7) . . . . ?
C16 C19 C24 C26 -0.4(9) . . . . ?
C16 C21 C25 C26 0.8(8) . . . . ?
C19 C24 C26 C25 1.3(9) . . . . ?
C19 C24 C26 C32 -178.5(6) . . . . ?
C21 C25 C26 C24 -1.5(9) . . . . ?
C21 C25 C26 C32 178.3(6) . . . . ?
C30 C27 C28 C33 -1.0(8) . . . . ?
C30 C27 C28 C43 179.9(6) . . . . ?
C17 C22 C29 C31 -1.3(9) . . . . ?
C28 C27 C30 C36 -0.1(8) . . . . ?
C28 C27 C30 C44 -176.4(6) . . . . ?
C22 C29 C31 C23 1.2(9) . . . . ?
C22 C29 C31 C37 -175.8(6) . . . . ?
C20 C23 C31 C29 0.3(8) . . . . ?
C20 C23 C31 C37 177.3(5) . . . . ?
C24 C26 C32 C34 -61.2(8) . . . . ?
C25 C26 C32 C34 119.0(6) . . . . ?
C24 C26 C32 C39 179.6(7) . . . . ?
C25 C26 C32 C39 -0.2(10) . . . . ?
C24 C26 C32 C35 57.9(8) . . . . ?
C25 C26 C32 C35 -121.8(7) . . . . ?
C43 C28 C33 C42 180.0(8) . . . . ?
C27 C28 C33 C42 0.8(11) . . . . ?
C44 C30 C36 C42 178.5(7) . . . . ?
C27 C30 C36 C42 1.7(11) . . . . ?
C29 C31 C37 C40 -177.6(6) . . . . ?
C23 C31 C37 C40 5.5(9) . . . . ?
C29 C31 C37 C38 -55.4(8) . . . . ?
C23 C31 C37 C38 127.8(7) . . . . ?
C29 C31 C37 C41 61.8(9) . . . . ?
C23 C31 C37 C41 -115.1(7) . . . . ?
C30 C36 C42 C33 -2.0(12) . . . . ?
C28 C33 C42 C36 0.7(12) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N8 H9 O6 . . . 2.523(5) 0.880 1.847 132.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_160127TT
_database_code_depnum_ccdc_archive 'CCDC 1550149'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H70 F2 N4 O10 S4'
_chemical_formula_moiety         'C66 H70 F2 N4 O10 S4'
_chemical_formula_weight         1245.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9315(2)
_cell_length_b                   12.0707(2)
_cell_length_c                   12.7651(2)
_cell_angle_alpha                84.8346(7)
_cell_angle_beta                 72.9469(7)
_cell_angle_gamma                75.4678(7)
_cell_volume                     1558.54(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14645
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656.00
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.907

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18016
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5596
_reflns_number_gt                4689
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1262
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5596
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0684P)²+0.8057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.29263(5) 0.72167(4) 0.88086(4) 0.02223(15) Uani 1 2 d . . .
S2 S 0.53552(5) 0.88681(4) 0.27864(4) 0.02223(15) Uani 1 2 d . . .
F25 F 0.8137(6) 0.7169(5) 0.5136(5) 0.0567(15) Uani 0.3 2 d . . .
F36 F 0.8766(2) 0.3190(2) 0.4098(2) 0.0573(6) Uani 0.7 2 d . . .
O1 O 0.37438(16) 0.44502(12) 0.70550(12) 0.0304(4) Uani 1 2 d . . .
O2 O 0.22676(14) 0.83750(12) 0.86593(12) 0.0267(3) Uani 1 2 d . . .
O3 O 0.52298(15) 0.98023(12) 0.34546(13) 0.0274(4) Uani 1 2 d . . .
O4 O 0.22964(15) 0.65230(12) 0.96667(12) 0.0266(3) Uani 1 2 d . . .
O5 O 0.62444(15) 0.87665(12) 0.17088(12) 0.0274(3) Uani 1 2 d . . .
N1 N 0.32218(18) 0.64899(15) 0.76975(14) 0.0240(4) Uani 1 2 d . . .
N35 N 0.58564(17) 0.76560(14) 0.34123(15) 0.0234(4) Uani 1 2 d . . .
C2 C 0.5098(2) 0.61854(17) 0.47331(18) 0.0215(4) Uani 1 2 d . . .
C3 C 0.3779(2) 0.88659(18) 0.27026(18) 0.0241(5) Uani 1 2 d . . .
C4 C 0.4451(2) 0.58955(17) 0.58241(17) 0.0214(4) Uani 1 2 d . . .
C5 C 0.3903(2) 0.67440(17) 0.66305(17) 0.0221(4) Uani 1 2 d . . .
C6 C 0.5209(2) 0.73230(18) 0.44744(17) 0.0225(4) Uani 1 2 d . . .
C7 C 0.5286(2) 0.61558(19) 0.91310(19) 0.0279(5) Uani 1 2 d . . .
C8 C 0.4334(2) 0.47035(18) 0.61007(17) 0.0232(5) Uani 1 2 d . . .
C9 C 0.4057(2) 0.78591(18) 0.63488(18) 0.0263(5) Uani 1 2 d . . .
C10 C 0.4704(2) 0.81338(18) 0.53031(18) 0.0266(5) Uani 1 2 d . . .
C11 C 0.3659(2) 0.82303(19) 0.18929(18) 0.0270(5) Uani 1 2 d . . .
C12 C 0.4908(2) 0.82047(19) 0.88683(18) 0.0273(5) Uani 1 2 d . . .
C13 C 0.6988(2) 0.7103(2) 0.91550(19) 0.0289(5) Uani 1 2 d . . .
C14 C 0.6158(2) 0.8143(2) 0.89715(19) 0.0299(5) Uani 1 2 d . . .
C15 C 0.2422(2) 0.8206(2) 0.18439(19) 0.0296(5) Uani 1 2 d . . .
C16 C 0.1274(2) 0.8805(2) 0.25921(19) 0.0309(5) Uani 1 2 d . . .
C17 C 0.8390(2) 0.6998(2) 0.9226(2) 0.0355(6) Uani 1 2 d . . .
C18 C 0.2663(2) 0.9474(2) 0.34499(19) 0.0307(5) Uani 1 2 d . . .
C19 C 0.1433(2) 0.9438(2) 0.3384(2) 0.0343(6) Uani 1 2 d . . .
C20 C -0.0069(2) 0.8729(2) 0.2501(2) 0.0374(6) Uani 1 2 d . . .
C21 C 0.6513(2) 0.6115(2) 0.9244(2) 0.0307(5) Uani 1 2 d . . .
C22 C 0.7301(3) 0.4687(2) 0.6621(2) 0.0411(6) Uani 1 2 d . . .
C23 C 0.7459(3) 0.5785(2) 0.6321(2) 0.0422(6) Uani 1 2 d . . .
C24 C 0.8081(3) 0.6025(3) 0.5244(3) 0.0455(7) Uani 1 2 d . . .
C26 C 0.7754(3) 0.3835(3) 0.5855(2) 0.0432(6) Uani 1 2 d . . .
C27 C -0.0146(3) 0.7466(2) 0.2601(3) 0.0439(7) Uani 1 2 d . . .
C28 C 0.8546(3) 0.5173(3) 0.4466(2) 0.0486(7) Uani 1 2 d . . .
C29 C -0.0223(3) 0.9206(2) 0.1380(2) 0.0410(6) Uani 1 2 d . . .
C30 C 0.8371(3) 0.4096(3) 0.4788(2) 0.0457(7) Uani 1 2 d . . .
C31 C 0.8741(3) 0.8156(3) 0.9111(2) 0.0444(7) Uani 1 2 d . . .
C32 C 0.8532(3) 0.6446(2) 1.0329(2) 0.0388(6) Uani 1 2 d . . .
C33 C 0.9357(3) 0.6222(3) 0.8291(2) 0.0488(7) Uani 1 2 d . . .
C34 C -0.1202(3) 0.9416(3) 0.3400(3) 0.0618(9) Uani 1 2 d . . .
C37 C 0.4486(2) 0.72008(18) 0.89430(17) 0.0225(4) Uani 1 2 d . . .
H1 H 0.29157 0.58693 0.77851 0.0289 Uiso 1 2 calc R . .
H35 H 0.65839 0.71814 0.30549 0.0281 Uiso 1 2 calc R . .
H7 H 0.49898 0.54722 0.91813 0.0335 Uiso 1 2 calc R . .
H9 H 0.37078 0.84331 0.68904 0.0315 Uiso 1 2 calc R . .
H10 H 0.4812 0.88927 0.51372 0.0319 Uiso 1 2 calc R . .
H11 H 0.44223 0.7818 0.138 0.0324 Uiso 1 2 calc R . .
H12 H 0.43554 0.89204 0.87491 0.0328 Uiso 1 2 calc R . .
H14 H 0.64548 0.88274 0.89155 0.0359 Uiso 1 2 calc R . .
H15 H 0.23441 0.77739 0.12905 0.0356 Uiso 1 2 calc R . .
H18 H 0.2744 0.99093 0.39997 0.0368 Uiso 1 2 calc R . .
H19 H 0.0672 0.98573 0.38938 0.0411 Uiso 1 2 calc R . .
H21 H 0.70479 0.53988 0.93864 0.0369 Uiso 1 2 calc R . .
H22 H 0.68776 0.452 0.73608 0.0493 Uiso 1 2 calc R . .
H23 H 0.71423 0.63695 0.68514 0.0506 Uiso 1 2 calc R . .
H26 H 0.76432 0.30819 0.60589 0.0518 Uiso 1 2 calc R . .
H27A H -0.10037 0.74129 0.25438 0.0527 Uiso 1 2 calc R . .
H27B H 0.05553 0.70308 0.20122 0.0527 Uiso 1 2 calc R . .
H27C H -0.00379 0.71508 0.33124 0.0527 Uiso 1 2 calc R . .
H28 H 0.89762 0.53328 0.37267 0.0583 Uiso 1 2 calc R . .
H29A H -0.10822 0.91584 0.13207 0.0492 Uiso 1 2 calc R . .
H29B H -0.01626 1.00073 0.13035 0.0492 Uiso 1 2 calc R . .
H29C H 0.0477 0.87575 0.0799 0.0492 Uiso 1 2 calc R . .
H31A H 0.96415 0.8051 0.91606 0.0533 Uiso 1 2 calc R . .
H31B H 0.8681 0.85072 0.83996 0.0533 Uiso 1 2 calc R . .
H31C H 0.81276 0.86557 0.96993 0.0533 Uiso 1 2 calc R . .
H32A H 0.83083 0.56997 1.04126 0.0465 Uiso 1 2 calc R . .
H32B H 0.94414 0.63437 1.03525 0.0465 Uiso 1 2 calc R . .
H32C H 0.79351 0.69429 1.09262 0.0465 Uiso 1 2 calc R . .
H33A H 0.91372 0.54747 0.83599 0.0585 Uiso 1 2 calc R . .
H33B H 0.929 0.65781 0.75834 0.0585 Uiso 1 2 calc R . .
H33C H 1.02581 0.61191 0.83376 0.0585 Uiso 1 2 calc R . .
H34A H -0.2045 0.93506 0.33198 0.0741 Uiso 1 2 calc R . .
H34B H -0.11196 0.91128 0.41214 0.0741 Uiso 1 2 calc R . .
H34C H -0.11623 1.02223 0.33334 0.0741 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O2 1.4272(14) yes . .
S1 O4 1.4342(15) yes . .
S1 N1 1.6428(19) yes . .
S1 C37 1.758(3) yes . .
S2 O3 1.4300(17) yes . .
S2 O5 1.4277(14) yes . .
S2 N35 1.6502(17) yes . .
S2 C3 1.758(3) yes . .
F25 C24 1.390(7) yes . .
F36 C30 1.367(4) yes . .
O1 C8 1.251(2) yes . .
N1 C5 1.396(3) yes . .
N35 C6 1.408(3) yes . .
C2 C4 1.422(3) yes . .
C2 C6 1.410(3) yes . .
C2 C8 1.467(3) yes . 2_666
C3 C11 1.395(4) yes . .
C3 C18 1.389(3) yes . .
C4 C5 1.410(3) yes . .
C4 C8 1.478(3) yes . .
C5 C9 1.400(3) yes . .
C6 C10 1.398(3) yes . .
C7 C21 1.378(4) yes . .
C7 C37 1.389(3) yes . .
C9 C10 1.370(3) yes . .
C11 C15 1.379(4) yes . .
C12 C14 1.395(4) yes . .
C12 C37 1.387(4) yes . .
C13 C14 1.397(3) yes . .
C13 C17 1.535(4) yes . .
C13 C21 1.399(4) yes . .
C15 C16 1.405(3) yes . .
C16 C19 1.394(4) yes . .
C16 C20 1.532(4) yes . .
C17 C31 1.525(4) yes . .
C17 C32 1.536(4) yes . .
C17 C33 1.543(4) yes . .
C18 C19 1.384(4) yes . .
C20 C27 1.540(4) yes . .
C20 C29 1.534(4) yes . .
C20 C34 1.536(4) yes . .
C22 C23 1.384(4) yes . .
C22 C26 1.379(4) yes . .
C23 C24 1.384(4) yes . .
C24 C28 1.389(4) yes . .
C26 C30 1.379(4) yes . .
C28 C30 1.370(5) yes . .
N1 H1 0.880 no . .
N35 H35 0.880 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C26 H26 0.950 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 S1 O4 119.71(8) yes . . .
O2 S1 N1 109.93(9) yes . . .
O2 S1 C37 108.48(10) yes . . .
O4 S1 N1 103.43(10) yes . . .
O4 S1 C37 109.14(10) yes . . .
N1 S1 C37 105.19(10) yes . . .
O3 S2 O5 119.85(10) yes . . .
O3 S2 N35 108.90(10) yes . . .
O3 S2 C3 108.15(10) yes . . .
O5 S2 N35 104.29(8) yes . . .
O5 S2 C3 108.80(11) yes . . .
N35 S2 C3 106.02(10) yes . . .
S1 N1 C5 127.44(17) yes . . .
S2 N35 C6 125.00(13) yes . . .
C4 C2 C6 119.27(19) yes . . .
C4 C2 C8 119.80(19) yes . . 2_666
C6 C2 C8 120.92(18) yes . . 2_666
S2 C3 C11 119.40(15) yes . . .
S2 C3 C18 120.2(2) yes . . .
C11 C3 C18 120.4(2) yes . . .
C2 C4 C5 120.19(19) yes . . .
C2 C4 C8 119.51(18) yes . . .
C5 C4 C8 120.29(17) yes . . .
N1 C5 C4 121.29(19) yes . . .
N1 C5 C9 119.81(18) yes . . .
C4 C5 C9 118.90(18) yes . . .
N35 C6 C2 121.77(18) yes . . .
N35 C6 C10 119.04(19) yes . . .
C2 C6 C10 119.14(19) yes . . .
C21 C7 C37 119.7(2) yes . . .
O1 C8 C2 119.65(19) yes . . 2_666
O1 C8 C4 119.67(18) yes . . .
C2 C8 C4 120.68(17) yes 2_666 . .
C5 C9 C10 120.9(2) yes . . .
C6 C10 C9 121.5(2) yes . . .
C3 C11 C15 119.39(19) yes . . .
C14 C12 C37 118.7(2) yes . . .
C14 C13 C17 123.3(2) yes . . .
C14 C13 C21 117.5(2) yes . . .
C17 C13 C21 119.3(2) yes . . .
C12 C14 C13 121.9(2) yes . . .
C11 C15 C16 121.7(2) yes . . .
C15 C16 C19 117.3(2) yes . . .
C15 C16 C20 119.0(2) yes . . .
C19 C16 C20 123.7(2) yes . . .
C13 C17 C31 112.1(2) yes . . .
C13 C17 C32 109.9(2) yes . . .
C13 C17 C33 108.1(2) yes . . .
C31 C17 C32 108.7(3) yes . . .
C31 C17 C33 109.0(2) yes . . .
C32 C17 C33 109.0(2) yes . . .
C3 C18 C19 119.2(2) yes . . .
C16 C19 C18 122.1(2) yes . . .
C16 C20 C27 109.1(2) yes . . .
C16 C20 C29 109.4(2) yes . . .
C16 C20 C34 111.5(3) yes . . .
C27 C20 C29 108.8(3) yes . . .
C27 C20 C34 109.2(2) yes . . .
C29 C20 C34 108.7(2) yes . . .
C7 C21 C13 121.5(2) yes . . .
C23 C22 C26 120.5(3) yes . . .
C22 C23 C24 119.6(3) yes . . .
F25 C24 C23 109.6(3) yes . . .
F25 C24 C28 130.0(3) yes . . .
C23 C24 C28 120.4(3) yes . . .
C22 C26 C30 118.8(3) yes . . .
C24 C28 C30 118.7(3) yes . . .
F36 C30 C26 113.7(3) yes . . .
F36 C30 C28 124.2(3) yes . . .
C26 C30 C28 122.1(3) yes . . .
S1 C37 C7 118.30(19) yes . . .
S1 C37 C12 121.04(16) yes . . .
C7 C37 C12 120.7(2) yes . . .
S1 N1 H1 116.278 no . . .
C5 N1 H1 116.281 no . . .
S2 N35 H35 117.501 no . . .
C6 N35 H35 117.497 no . . .
C21 C7 H7 120.145 no . . .
C37 C7 H7 120.137 no . . .
C5 C9 H9 119.541 no . . .
C10 C9 H9 119.544 no . . .
C6 C10 H10 119.246 no . . .
C9 C10 H10 119.246 no . . .
C3 C11 H11 120.302 no . . .
C15 C11 H11 120.305 no . . .
C14 C12 H12 120.638 no . . .
C37 C12 H12 120.638 no . . .
C12 C14 H14 119.070 no . . .
C13 C14 H14 119.065 no . . .
C11 C15 H15 119.166 no . . .
C16 C15 H15 119.171 no . . .
C3 C18 H18 120.399 no . . .
C19 C18 H18 120.407 no . . .
C16 C19 H19 118.965 no . . .
C18 C19 H19 118.955 no . . .
C7 C21 H21 119.229 no . . .
C13 C21 H21 119.227 no . . .
C23 C22 H22 119.749 no . . .
C26 C22 H22 119.753 no . . .
C22 C23 H23 120.179 no . . .
C24 C23 H23 120.182 no . . .
C22 C26 H26 120.610 no . . .
C30 C26 H26 120.621 no . . .
C20 C27 H27A 109.476 no . . .
C20 C27 H27B 109.473 no . . .
C20 C27 H27C 109.469 no . . .
H27A C27 H27B 109.468 no . . .
H27A C27 H27C 109.474 no . . .
H27B C27 H27C 109.466 no . . .
C24 C28 H28 120.665 no . . .
C30 C28 H28 120.678 no . . .
C20 C29 H29A 109.472 no . . .
C20 C29 H29B 109.476 no . . .
C20 C29 H29C 109.468 no . . .
H29A C29 H29B 109.471 no . . .
H29A C29 H29C 109.472 no . . .
H29B C29 H29C 109.468 no . . .
C17 C31 H31A 109.469 no . . .
C17 C31 H31B 109.467 no . . .
C17 C31 H31C 109.470 no . . .
H31A C31 H31B 109.472 no . . .
H31A C31 H31C 109.479 no . . .
H31B C31 H31C 109.472 no . . .
C17 C32 H32A 109.464 no . . .
C17 C32 H32B 109.472 no . . .
C17 C32 H32C 109.463 no . . .
H32A C32 H32B 109.472 no . . .
H32A C32 H32C 109.475 no . . .
H32B C32 H32C 109.481 no . . .
C17 C33 H33A 109.473 no . . .
C17 C33 H33B 109.475 no . . .
C17 C33 H33C 109.472 no . . .
H33A C33 H33B 109.471 no . . .
H33A C33 H33C 109.466 no . . .
H33B C33 H33C 109.470 no . . .
C20 C34 H34A 109.468 no . . .
C20 C34 H34B 109.472 no . . .
C20 C34 H34C 109.474 no . . .
H34A C34 H34B 109.473 no . . .
H34A C34 H34C 109.469 no . . .
H34B C34 H34C 109.472 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 S1 N1 C5 55.60(18) no . . . .
O2 S1 C37 C7 178.03(12) no . . . .
O2 S1 C37 C12 -1.70(17) no . . . .
O4 S1 N1 C5 -175.46(15) no . . . .
O4 S1 C37 C7 46.04(16) no . . . .
O4 S1 C37 C12 -133.70(14) no . . . .
N1 S1 C37 C7 -64.38(15) no . . . .
N1 S1 C37 C12 115.88(15) no . . . .
C37 S1 N1 C5 -61.00(17) no . . . .
O3 S2 N35 C6 56.41(19) no . . . .
O3 S2 C3 C11 164.20(13) no . . . .
O3 S2 C3 C18 -17.05(18) no . . . .
O5 S2 N35 C6 -174.53(16) no . . . .
O5 S2 C3 C11 32.53(17) no . . . .
O5 S2 C3 C18 -148.73(14) no . . . .
N35 S2 C3 C11 -79.13(16) no . . . .
N35 S2 C3 C18 99.61(15) no . . . .
C3 S2 N35 C6 -59.75(19) no . . . .
S1 N1 C5 C4 159.41(15) no . . . .
S1 N1 C5 C9 -20.2(3) no . . . .
S2 N35 C6 C2 140.03(17) no . . . .
S2 N35 C6 C10 -42.3(3) no . . . .
C4 C2 C6 N35 179.02(19) no . . . .
C4 C2 C6 C10 1.3(3) no . . . .
C6 C2 C4 C5 1.4(3) no . . . .
C6 C2 C4 C8 -179.87(19) no . . . .
C4 C2 C8 O1 -178.6(2) no . . 2_666 2_666
C4 C2 C8 C4 1.3(3) no . . 2_666 2_666
C8 C2 C4 C5 -180.00(19) no 2_666 . . .
C8 C2 C4 C8 -1.2(3) no 2_666 . . .
C6 C2 C8 O1 -0.0(3) no . . 2_666 2_666
C6 C2 C8 C4 179.9(2) no . . 2_666 2_666
C8 C2 C6 N35 0.4(3) no 2_666 . . .
C8 C2 C6 C10 -177.29(19) no 2_666 . . .
S2 C3 C11 C15 178.43(13) no . . . .
S2 C3 C18 C19 -178.49(14) no . . . .
C11 C3 C18 C19 0.2(3) no . . . .
C18 C3 C11 C15 -0.3(3) no . . . .
C2 C4 C5 N1 177.7(2) no . . . .
C2 C4 C5 C9 -2.7(3) no . . . .
C2 C4 C8 O1 -178.6(2) no . . . .
C2 C4 C8 C2 1.3(3) no . . . 2_666
C5 C4 C8 O1 0.1(3) no . . . .
C5 C4 C8 C2 -179.99(19) no . . . 2_666
C8 C4 C5 N1 -1.1(3) no . . . .
C8 C4 C5 C9 178.53(19) no . . . .
N1 C5 C9 C10 -179.0(2) no . . . .
C4 C5 C9 C10 1.4(4) no . . . .
N35 C6 C10 C9 179.5(2) no . . . .
C2 C6 C10 C9 -2.7(4) no . . . .
C21 C7 C37 S1 -179.76(17) no . . . .
C21 C7 C37 C12 -0.0(3) no . . . .
C37 C7 C21 C13 -1.2(3) no . . . .
C5 C9 C10 C6 1.4(4) no . . . .
C3 C11 C15 C16 -0.1(3) no . . . .
C14 C12 C37 S1 -179.45(16) no . . . .
C14 C12 C37 C7 0.8(3) no . . . .
C37 C12 C14 C13 -0.5(3) no . . . .
C14 C13 C17 C31 1.9(3) no . . . .
C14 C13 C17 C32 122.9(2) no . . . .
C14 C13 C17 C33 -118.3(2) no . . . .
C17 C13 C14 C12 177.41(19) no . . . .
C14 C13 C21 C7 1.5(3) no . . . .
C21 C13 C14 C12 -0.6(3) no . . . .
C17 C13 C21 C7 -176.66(19) no . . . .
C21 C13 C17 C31 179.94(19) no . . . .
C21 C13 C17 C32 -59.1(3) no . . . .
C21 C13 C17 C33 59.8(3) no . . . .
C11 C15 C16 C19 0.7(3) no . . . .
C11 C15 C16 C20 -179.22(19) no . . . .
C15 C16 C19 C18 -0.7(3) no . . . .
C15 C16 C20 C27 58.0(3) no . . . .
C15 C16 C20 C29 -61.0(3) no . . . .
C15 C16 C20 C34 178.77(19) no . . . .
C19 C16 C20 C27 -121.8(2) no . . . .
C19 C16 C20 C29 119.2(2) no . . . .
C19 C16 C20 C34 -1.1(3) no . . . .
C20 C16 C19 C18 179.1(2) no . . . .
C3 C18 C19 C16 0.3(3) no . . . .
C23 C22 C26 C30 0.3(4) no . . . .
C26 C22 C23 C24 -0.2(4) no . . . .
C22 C23 C24 F25 -179.5(3) no . . . .
C22 C23 C24 C28 -0.0(4) no . . . .
F25 C24 C28 C30 179.7(4) no . . . .
C23 C24 C28 C30 0.2(4) no . . . .
C22 C26 C30 F36 -179.4(2) no . . . .
C22 C26 C30 C28 -0.0(4) no . . . .
C24 C28 C30 F36 179.0(3) no . . . .
C24 C28 C30 C26 -0.2(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C9 3.123(2) no . .
S2 C10 3.174(2) no . .
F25 C22 3.569(7) no . .
F36 C22 3.574(4) no . .
O1 N1 2.539(2) no . .
O1 N35 2.564(2) no . 2_666
O1 C5 2.812(3) no . .
O1 C6 2.813(3) no . 2_666
O2 C5 3.196(2) no . .
O2 C9 3.041(2) no . .
O2 C12 2.930(3) no . .
O3 C6 3.157(3) no . .
O3 C10 2.981(3) no . .
O3 C18 2.932(3) no . .
O4 C7 3.060(3) no . .
O5 C11 2.994(3) no . .
N1 C7 3.231(3) no . .
N1 C8 2.882(3) no . .
N35 C8 2.906(3) no . 2_666
N35 C11 3.416(3) no . .
C2 C2 2.928(3) no . 2_666
C2 C9 2.802(3) no . .
C3 C6 3.299(3) no . .
C3 C16 2.802(4) no . .
C4 C4 2.929(3) no . 2_666
C4 C10 2.786(3) no . .
C5 C6 2.820(3) no . .
C5 C37 3.316(3) no . .
C7 C14 2.766(4) no . .
C8 C8 2.879(3) no . 2_666
C9 C37 3.474(3) no . .
C11 C19 2.770(3) no . .
C12 C21 2.780(3) no . .
C13 C37 2.799(4) no . .
C14 C31 2.885(4) no . .
C14 C33 3.588(3) no . .
C15 C18 2.775(4) no . .
C15 C27 3.021(4) no . .
C15 C29 3.048(4) no . .
C19 C34 2.880(4) no . .
C21 C32 3.047(4) no . .
C21 C33 3.020(4) no . .
C22 C28 2.771(4) no . .
C23 C30 2.745(4) no . .
C24 C26 2.769(4) no . .
F25 C6 3.500(7) no . .
F25 C10 3.587(7) no . .
F25 C27 3.269(6) no . 1_655
F25 C34 3.428(7) no . 1_655
F36 N1 3.531(4) no . 2_666
F36 C4 3.386(3) no . 2_666
F36 C5 3.293(4) no . 2_666
F36 C33 3.270(4) no . 2_766
O1 C28 3.516(4) no . 2_666
O2 C29 3.207(3) no . 2_576
O3 C9 3.160(3) no . 2_676
O3 C10 3.098(3) no . 2_676
O4 C21 3.457(3) no . 2_667
O5 C32 3.463(3) no . 1_554
N1 F36 3.531(4) no . 2_666
C2 C24 3.465(4) no . .
C2 C26 3.420(4) no . 2_666
C2 C28 3.581(4) no . .
C4 F36 3.386(3) no . 2_666
C4 C22 3.490(4) no . .
C4 C23 3.496(4) no . .
C4 C30 3.394(4) no . 2_666
C5 F36 3.293(4) no . 2_666
C6 F25 3.500(7) no . .
C6 C24 3.513(4) no . .
C7 C7 3.471(3) no . 2_667
C8 C22 3.491(4) no . .
C8 C26 3.546(4) no . .
C8 C28 3.397(4) no . 2_666
C8 C30 3.413(4) no . 2_666
C9 O3 3.160(3) no . 2_676
C10 F25 3.587(7) no . .
C10 O3 3.098(3) no . 2_676
C21 O4 3.457(3) no . 2_667
C21 C23 3.599(4) no . .
C22 C4 3.490(4) no . .
C22 C8 3.491(4) no . .
C23 C4 3.496(4) no . .
C23 C21 3.599(4) no . .
C24 C2 3.465(4) no . .
C24 C6 3.513(4) no . .
C26 C2 3.420(4) no . 2_666
C26 C8 3.546(4) no . .
C27 F25 3.269(6) no . 1_455
C28 O1 3.516(4) no . 2_666
C28 C2 3.581(4) no . .
C28 C8 3.397(4) no . 2_666
C29 O2 3.207(3) no . 2_576
C30 C4 3.394(4) no . 2_666
C30 C8 3.413(4) no . 2_666
C32 O5 3.463(3) no . 1_556
C33 F36 3.270(4) no . 2_766
C34 F25 3.428(7) no . 1_455
S1 H7 2.7953 no . .
S1 H9 2.7634 no . .
S1 H12 2.8618 no . .
S2 H10 2.8845 no . .
S2 H11 2.8288 no . .
S2 H18 2.8431 no . .
F25 H23 2.3789 no . .
F25 H28 2.7782 no . .
F36 H26 2.4506 no . .
F36 H28 2.6428 no . .
O1 H1 1.9070 no . .
O1 H35 2.1119 no . 2_666
O2 H1 3.1565 no . .
O2 H9 2.3503 no . .
O2 H12 2.5644 no . .
O3 H35 3.1555 no . .
O3 H10 2.2976 no . .
O3 H18 2.5721 no . .
O4 H1 2.4432 no . .
O4 H7 2.8034 no . .
O5 H35 2.4853 no . .
O5 H11 2.6787 no . .
N1 H7 3.0608 no . .
N1 H9 2.5913 no . .
N35 H10 2.5772 no . .
N35 H11 3.3714 no . .
C2 H35 2.6736 no . .
C2 H10 3.2771 no . .
C3 H35 3.3548 no . .
C3 H15 3.2511 no . .
C3 H19 3.2462 no . .
C4 H1 2.5754 no . .
C4 H9 3.2784 no . .
C5 H10 3.2620 no . .
C6 H9 3.2668 no . .
C7 H1 3.5993 no . .
C7 H12 3.2715 no . .
C8 H1 2.5499 no . .
C8 H35 2.7232 no . 2_666
C9 H1 3.1711 no . .
C9 H12 3.5551 no . .
C10 H35 3.1193 no . .
C10 H18 3.3311 no . .
C11 H18 3.2752 no . .
C12 H7 3.2683 no . .
C12 H9 3.1316 no . .
C13 H7 3.2789 no . .
C13 H12 3.2957 no . .
C13 H31A 3.3768 no . .
C13 H31B 2.7314 no . .
C13 H31C 2.7313 no . .
C13 H32A 2.6784 no . .
C13 H32B 3.3601 no . .
C13 H32C 2.7232 no . .
C13 H33A 2.6568 no . .
C13 H33B 2.6884 no . .
C13 H33C 3.3444 no . .
C14 H21 3.2510 no . .
C14 H31B 2.7750 no . .
C14 H31C 2.7974 no . .
C14 H32C 3.5884 no . .
C14 H33B 3.4968 no . .
C15 H19 3.2509 no . .
C15 H27B 2.7137 no . .
C15 H27C 3.2712 no . .
C15 H29B 3.3129 no . .
C15 H29C 2.7452 no . .
C16 H11 3.2876 no . .
C16 H18 3.2844 no . .
C16 H27A 3.3519 no . .
C16 H27B 2.6874 no . .
C16 H27C 2.6874 no . .
C16 H29A 3.3506 no . .
C16 H29B 2.6870 no . .
C16 H29C 2.6870 no . .
C16 H34A 3.3757 no . .
C16 H34B 2.7281 no . .
C16 H34C 2.7281 no . .
C17 H14 2.7387 no . .
C17 H21 2.6634 no . .
C18 H10 3.5380 no . .
C18 H11 3.2736 no . .
C19 H15 3.2504 no . .
C19 H27C 3.5453 no . .
C19 H29B 3.5142 no . .
C19 H34B 2.7867 no . .
C19 H34C 2.7740 no . .
C20 H15 2.6611 no . .
C20 H19 2.7396 no . .
C21 H14 3.2503 no . .
C21 H32A 2.7235 no . .
C21 H32C 3.3393 no . .
C21 H33A 2.6922 no . .
C21 H33B 3.2998 no . .
C23 H26 3.2593 no . .
C23 H28 3.2658 no . .
C24 H22 3.2504 no . .
C26 H23 3.2559 no . .
C26 H28 3.2609 no . .
C27 H15 2.8410 no . .
C27 H29A 2.6877 no . .
C27 H29B 3.3509 no . .
C27 H29C 2.6749 no . .
C27 H34A 2.6858 no . .
C27 H34B 2.6961 no . .
C27 H34C 3.3572 no . .
C28 H23 3.2635 no . .
C28 H26 3.2595 no . .
C29 H15 2.8794 no . .
C29 H27A 2.6880 no . .
C29 H27B 2.6778 no . .
C29 H27C 3.3497 no . .
C29 H34A 2.6720 no . .
C29 H34B 3.3456 no . .
C29 H34C 2.6821 no . .
C30 H22 3.2335 no . .
C31 H14 2.5061 no . .
C31 H32A 3.3368 no . .
C31 H32B 2.6703 no . .
C31 H32C 2.6702 no . .
C31 H33A 3.3463 no . .
C31 H33B 2.6836 no . .
C31 H33C 2.6837 no . .
C32 H21 2.8503 no . .
C32 H31A 2.6547 no . .
C32 H31B 3.3388 no . .
C32 H31C 2.6807 no . .
C32 H33A 2.7013 no . .
C32 H33B 3.3554 no . .
C32 H33C 2.6783 no . .
C33 H21 2.8725 no . .
C33 H31A 2.6818 no . .
C33 H31B 2.6762 no . .
C33 H31C 3.3498 no . .
C33 H32A 2.6977 no . .
C33 H32B 2.6779 no . .
C33 H32C 3.3568 no . .
C34 H19 2.4980 no . .
C34 H27A 2.6763 no . .
C34 H27B 3.3562 no . .
C34 H27C 2.7078 no . .
C34 H29A 2.6619 no . .
C34 H29B 2.6914 no . .
C34 H29C 3.3458 no . .
C37 H1 3.3186 no . .
C37 H9 3.1259 no . .
C37 H14 3.2487 no . .
C37 H21 3.2476 no . .
H1 H7 3.1965 no . .
H1 H9 3.4292 no . .
H35 H10 3.3234 no . .
H35 H11 3.5357 no . .
H7 H21 2.3193 no . .
H9 H10 2.3025 no . .
H9 H12 2.8146 no . .
H10 H18 2.9895 no . .
H11 H15 2.3218 no . .
H12 H14 2.3403 no . .
H14 H31A 3.4726 no . .
H14 H31B 2.2670 no . .
H14 H31C 2.2877 no . .
H15 H27B 2.2698 no . .
H15 H27C 3.2709 no . .
H15 H29B 3.3243 no . .
H15 H29C 2.3173 no . .
H18 H19 2.3248 no . .
H19 H34A 3.4643 no . .
H19 H34B 2.2870 no . .
H19 H34C 2.2512 no . .
H21 H32A 2.2675 no . .
H21 H32C 3.3110 no . .
H21 H33A 2.2956 no . .
H21 H33B 3.3441 no . .
H22 H23 2.3330 no . .
H22 H26 2.3346 no . .
H27A H29A 2.5059 no . .
H27A H29B 3.5857 no . .
H27A H29C 2.9611 no . .
H27A H34A 2.4834 no . .
H27A H34B 2.9573 no . .
H27A H34C 3.5726 no . .
H27B H29A 2.9648 no . .
H27B H29B 3.5720 no . .
H27B H29C 2.4813 no . .
H27B H33A 3.0232 no . 2_666
H27B H34A 3.5737 no . .
H27B H34B 3.5965 no . .
H27C H29A 3.5839 no . .
H27C H29C 3.5693 no . .
H27C H34A 2.9889 no . .
H27C H34B 2.5283 no . .
H29A H34A 2.4663 no . .
H29A H34B 3.5590 no . .
H29A H34C 2.9434 no . .
H29B H34A 2.9719 no . .
H29B H34B 3.5860 no . .
H29B H34C 2.5087 no . .
H29C H34A 3.5621 no . .
H29C H34C 3.5838 no . .
H31A H32A 3.5534 no . .
H31A H32B 2.4650 no . .
H31A H32C 2.9312 no . .
H31A H33A 3.5752 no . .
H31A H33B 2.9670 no . .
H31A H33C 2.4966 no . .
H31B H32B 3.5608 no . .
H31B H32C 3.5730 no . .
H31B H33A 3.5711 no . .
H31B H33B 2.4906 no . .
H31B H33C 2.9589 no . .
H31C H32A 3.5730 no . .
H31C H32B 2.9695 no . .
H31C H32C 2.4927 no . .
H31C H33B 3.5786 no . .
H31C H33C 3.5813 no . .
H32A H33A 2.5244 no . .
H32A H33B 3.5954 no . .
H32A H33C 2.9671 no . .
H32B H33A 2.9719 no . .
H32B H33B 3.5696 no . .
H32B H33C 2.4786 no . .
H32C H33A 3.5987 no . .
H32C H33C 3.5720 no . .
S1 H15 3.1434 no . 1_556
S1 H29C 3.3831 no . 1_556
S1 H31A 3.3808 no . 1_455
S2 H12 3.1915 no . 2_676
S2 H32C 3.5734 no . 1_554
S2 H34A 3.3040 no . 1_655
F25 H35 3.5443 no . .
F25 H18 3.5995 no . 2_676
F25 H27A 3.1712 no . 1_655
F25 H27C 2.5811 no . 1_655
F25 H34A 3.3549 no . 1_655
F25 H34B 2.7631 no . 1_655
F36 H1 3.3917 no . 2_666
F36 H33B 2.5921 no . 2_766
F36 H33C 3.0885 no . 2_766
O1 H22 3.5819 no . .
O1 H28 3.3478 no . 2_666
O1 H32A 3.3705 no . 2_667
O1 H32C 3.2911 no . 2_667
O2 H15 3.3927 no . 1_556
O2 H29A 2.9330 no . 2_576
O2 H29B 2.6092 no . 2_576
O2 H29C 2.8535 no . 1_556
O2 H31A 2.8713 no . 1_455
O2 H34A 3.5714 no . 2_576
O2 H34C 3.2860 no . 2_576
O3 H9 2.6176 no . 2_676
O3 H10 2.4780 no . 2_676
O3 H12 3.0525 no . 2_676
O3 H34A 2.8465 no . 1_655
O4 H15 2.6917 no . 1_556
O4 H21 2.5544 no . 2_667
O4 H27B 3.0603 no . 1_556
O4 H29C 3.1054 no . 1_556
O4 H31A 3.2312 no . 1_455
O4 H32A 2.9366 no . 2_667
O4 H32B 3.0423 no . 1_455
O4 H33C 3.3154 no . 1_455
O5 H12 2.7531 no . 2_676
O5 H14 3.5004 no . 1_554
O5 H27A 3.4577 no . 1_655
O5 H29A 2.9685 no . 1_655
O5 H31C 2.7681 no . 1_554
O5 H32C 2.5555 no . 1_554
O5 H34A 3.3765 no . 1_655
N1 H33C 3.2362 no . 1_455
N35 H27A 3.2276 no . 1_655
N35 H32C 3.3551 no . 1_554
N35 H34A 3.4078 no . 1_655
C2 H26 3.3271 no . 2_666
C3 H14 3.3168 no . 2_676
C3 H26 3.1886 no . 2_666
C5 H23 3.5473 no . .
C6 H26 3.5346 no . 2_666
C7 H7 2.7835 no . 2_667
C7 H11 3.4140 no . 1_556
C7 H21 3.5419 no . 2_667
C7 H22 2.9673 no . .
C7 H23 3.0521 no . .
C8 H22 3.5519 no . .
C8 H28 3.5717 no . 2_666
C9 H34A 3.5147 no . 2_576
C9 H34C 3.3584 no . 2_576
C11 H14 3.5899 no . 2_676
C11 H22 3.5146 no . 2_666
C11 H26 3.0942 no . 2_666
C12 H11 3.1042 no . 1_556
C12 H23 3.4822 no . .
C13 H11 3.3513 no . 1_556
C13 H23 3.0924 no . .
C14 H11 3.1531 no . 1_556
C14 H23 3.3533 no . .
C15 H22 3.3220 no . 2_666
C15 H26 2.9637 no . 2_666
C16 H26 2.9478 no . 2_666
C16 H31B 3.3816 no . 2_676
C18 H14 3.5243 no . 2_676
C18 H26 3.1733 no . 2_666
C18 H31B 3.5879 no . 2_676
C18 H34B 3.4364 no . 2_576
C19 H19 3.5995 no . 2_576
C19 H26 3.0440 no . 2_666
C19 H31B 3.2164 no . 2_676
C21 H7 3.0588 no . 2_667
C21 H11 3.4464 no . 1_556
C21 H22 3.0873 no . .
C21 H23 2.9330 no . .
C22 H7 3.5318 no . .
C22 H27B 3.4845 no . 2_666
C22 H27C 3.2655 no . 2_666
C23 H33A 3.5438 no . .
C23 H33B 3.2636 no . .
C24 H27C 3.1588 no . 1_655
C26 H27C 2.9353 no . 2_666
C27 H35 3.5496 no . 1_455
C27 H26 3.5325 no . 2_666
C27 H28 3.0629 no . 1_455
C27 H32B 3.4710 no . 1_454
C27 H32C 3.5934 no . 1_454
C28 H35 3.5489 no . .
C28 H27A 3.5132 no . 1_655
C28 H27C 3.1864 no . 1_655
C28 H33B 3.4300 no . 2_766
C29 H29B 3.4030 no . 2_575
C29 H29C 3.5685 no . 2_575
C29 H31A 3.3245 no . 1_454
C29 H31A 3.4970 no . 2_676
C29 H31C 3.3794 no . 1_454
C30 H27C 3.4681 no . 2_666
C30 H33B 3.3497 no . 2_766
C31 H29A 3.2413 no . 1_656
C31 H29B 2.9396 no . 2_676
C31 H29C 3.4839 no . 1_656
C32 H35 3.5624 no . 1_556
C32 H27A 3.3684 no . 1_656
C32 H32B 3.5579 no . 2_767
C32 H33C 3.5427 no . 2_767
C33 H23 3.4069 no . .
C33 H28 3.1430 no . 2_766
C33 H32B 3.5549 no . 2_767
C34 H9 3.3523 no . 2_576
C34 H18 3.3222 no . 2_576
C37 H11 3.2407 no . 1_556
C37 H15 3.2225 no . 1_556
C37 H23 3.3229 no . .
H1 F36 3.3917 no . 2_666
H1 H32A 3.0581 no . 2_667
H1 H33C 2.7249 no . 1_455
H35 F25 3.5443 no . .
H35 C27 3.5496 no . 1_655
H35 C28 3.5489 no . .
H35 C32 3.5624 no . 1_554
H35 H27A 2.6050 no . 1_655
H35 H28 3.2551 no . .
H35 H32C 2.6873 no . 1_554
H35 H34A 3.4122 no . 1_655
H7 C7 2.7835 no . 2_667
H7 C21 3.0588 no . 2_667
H7 C22 3.5318 no . .
H7 H7 2.2922 no . 2_667
H7 H21 2.8019 no . 2_667
H7 H22 2.7309 no . .
H7 H23 3.4856 no . .
H9 O3 2.6176 no . 2_676
H9 C34 3.3523 no . 2_576
H9 H34A 2.8721 no . 2_576
H9 H34C 2.9283 no . 2_576
H10 O3 2.4780 no . 2_676
H10 H10 2.7813 no . 2_676
H10 H34A 3.4006 no . 2_576
H11 C7 3.4140 no . 1_554
H11 C12 3.1042 no . 1_554
H11 C13 3.3513 no . 1_554
H11 C14 3.1531 no . 1_554
H11 C21 3.4464 no . 1_554
H11 C37 3.2407 no . 1_554
H11 H12 3.5136 no . 1_554
H11 H14 3.5898 no . 1_554
H11 H22 3.5247 no . 2_666
H12 S2 3.1915 no . 2_676
H12 O3 3.0525 no . 2_676
H12 O5 2.7531 no . 2_676
H12 H11 3.5136 no . 1_556
H14 O5 3.5004 no . 1_556
H14 C3 3.3168 no . 2_676
H14 C11 3.5899 no . 2_676
H14 C18 3.5243 no . 2_676
H14 H11 3.5898 no . 1_556
H15 S1 3.1434 no . 1_554
H15 O2 3.3927 no . 1_554
H15 O4 2.6917 no . 1_554
H15 C37 3.2225 no . 1_554
H15 H22 3.1895 no . 2_666
H15 H26 3.4506 no . 2_666
H18 F25 3.5995 no . 2_676
H18 C34 3.3222 no . 2_576
H18 H34A 3.4299 no . 2_576
H18 H34B 2.6942 no . 2_576
H18 H34C 3.3455 no . 2_576
H19 C19 3.5995 no . 2_576
H19 H19 2.7822 no . 2_576
H19 H26 3.5679 no . 2_666
H19 H31B 3.3784 no . 2_676
H19 H34B 3.1311 no . 2_576
H21 O4 2.5544 no . 2_667
H21 C7 3.5419 no . 2_667
H21 H7 2.8019 no . 2_667
H21 H22 2.9531 no . .
H21 H23 3.3222 no . .
H22 O1 3.5819 no . .
H22 C7 2.9673 no . .
H22 C8 3.5519 no . .
H22 C11 3.5146 no . 2_666
H22 C15 3.3220 no . 2_666
H22 C21 3.0873 no . .
H22 H7 2.7309 no . .
H22 H11 3.5247 no . 2_666
H22 H15 3.1895 no . 2_666
H22 H21 2.9531 no . .
H22 H27B 3.2297 no . 2_666
H22 H27C 3.4373 no . 2_666
H22 H33A 3.5492 no . .
H23 C5 3.5473 no . .
H23 C7 3.0521 no . .
H23 C12 3.4822 no . .
H23 C13 3.0924 no . .
H23 C14 3.3533 no . .
H23 C21 2.9330 no . .
H23 C33 3.4069 no . .
H23 C37 3.3229 no . .
H23 H7 3.4856 no . .
H23 H21 3.3222 no . .
H23 H33A 3.2460 no . .
H23 H33B 2.8415 no . .
H26 C2 3.3271 no . 2_666
H26 C3 3.1886 no . 2_666
H26 C6 3.5346 no . 2_666
H26 C11 3.0942 no . 2_666
H26 C15 2.9637 no . 2_666
H26 C16 2.9478 no . 2_666
H26 C18 3.1733 no . 2_666
H26 C19 3.0440 no . 2_666
H26 C27 3.5325 no . 2_666
H26 H15 3.4506 no . 2_666
H26 H19 3.5679 no . 2_666
H26 H27B 3.5509 no . 2_666
H26 H27C 2.8980 no . 2_666
H27A F25 3.1712 no . 1_455
H27A O5 3.4577 no . 1_455
H27A N35 3.2276 no . 1_455
H27A C28 3.5132 no . 1_455
H27A C32 3.3684 no . 1_454
H27A H35 2.6050 no . 1_455
H27A H28 2.8125 no . 1_455
H27A H32B 3.0436 no . 1_454
H27A H32C 2.8067 no . 1_454
H27B O4 3.0603 no . 1_554
H27B C22 3.4845 no . 2_666
H27B H22 3.2297 no . 2_666
H27B H26 3.5509 no . 2_666
H27B H28 3.2745 no . 1_455
H27B H32B 2.9992 no . 1_454
H27B H32C 3.5560 no . 1_454
H27C F25 2.5811 no . 1_455
H27C C22 3.2655 no . 2_666
H27C C24 3.1588 no . 1_455
H27C C26 2.9353 no . 2_666
H27C C28 3.1864 no . 1_455
H27C C30 3.4681 no . 2_666
H27C H22 3.4373 no . 2_666
H27C H26 2.8980 no . 2_666
H27C H28 2.6269 no . 1_455
H28 O1 3.3478 no . 2_666
H28 C8 3.5717 no . 2_666
H28 C27 3.0629 no . 1_655
H28 C33 3.1430 no . 2_766
H28 H35 3.2551 no . .
H28 H27A 2.8125 no . 1_655
H28 H27B 3.2745 no . 1_655
H28 H27C 2.6269 no . 1_655
H28 H33A 2.9214 no . 2_766
H28 H33B 2.8898 no . 2_766
H28 H33C 3.0850 no . 2_766
H29A O2 2.9330 no . 2_576
H29A O5 2.9685 no . 1_455
H29A C31 3.2413 no . 1_454
H29A H29B 3.3903 no . 2_575
H29A H29C 3.5563 no . 2_575
H29A H31A 2.9782 no . 1_454
H29A H31C 2.6336 no . 1_454
H29A H32B 3.5726 no . 1_454
H29A H32C 3.2497 no . 1_454
H29B O2 2.6092 no . 2_576
H29B C29 3.4030 no . 2_575
H29B C31 2.9396 no . 2_676
H29B H29A 3.3903 no . 2_575
H29B H29B 3.2427 no . 2_575
H29B H29C 3.0179 no . 2_575
H29B H31A 2.5280 no . 2_676
H29B H31B 2.8146 no . 2_676
H29B H31C 2.9919 no . 2_676
H29C S1 3.3831 no . 1_554
H29C O2 2.8535 no . 1_554
H29C O4 3.1054 no . 1_554
H29C C29 3.5685 no . 2_575
H29C C31 3.4839 no . 1_454
H29C H29A 3.5563 no . 2_575
H29C H29B 3.0179 no . 2_575
H29C H29C 3.5808 no . 2_575
H29C H31A 2.7871 no . 1_454
H29C H31C 3.2993 no . 1_454
H29C H32B 3.5254 no . 1_454
H31A S1 3.3808 no . 1_655
H31A O2 2.8713 no . 1_655
H31A O4 3.2312 no . 1_655
H31A C29 3.3245 no . 1_656
H31A C29 3.4970 no . 2_676
H31A H29A 2.9782 no . 1_656
H31A H29B 2.5280 no . 2_676
H31A H29C 2.7871 no . 1_656
H31B C16 3.3816 no . 2_676
H31B C18 3.5879 no . 2_676
H31B C19 3.2164 no . 2_676
H31B H19 3.3784 no . 2_676
H31B H29B 2.8146 no . 2_676
H31B H34C 3.5440 no . 2_676
H31C O5 2.7681 no . 1_556
H31C C29 3.3794 no . 1_656
H31C H29A 2.6336 no . 1_656
H31C H29B 2.9919 no . 2_676
H31C H29C 3.2993 no . 1_656
H32A O1 3.3705 no . 2_667
H32A O4 2.9366 no . 2_667
H32A H1 3.0581 no . 2_667
H32A H32A 3.5415 no . 2_767
H32A H32B 3.0114 no . 2_767
H32A H33A 3.5274 no . 2_767
H32A H33C 2.9883 no . 2_767
H32B O4 3.0423 no . 1_655
H32B C27 3.4710 no . 1_656
H32B C32 3.5579 no . 2_767
H32B C33 3.5549 no . 2_767
H32B H27A 3.0436 no . 1_656
H32B H27B 2.9992 no . 1_656
H32B H29A 3.5726 no . 1_656
H32B H29C 3.5254 no . 1_656
H32B H32A 3.0114 no . 2_767
H32B H32B 3.2737 no . 2_767
H32B H33A 3.0117 no . 2_767
H32B H33C 3.2677 no . 2_767
H32C S2 3.5734 no . 1_556
H32C O1 3.2911 no . 2_667
H32C O5 2.5555 no . 1_556
H32C N35 3.3551 no . 1_556
H32C C27 3.5934 no . 1_656
H32C H35 2.6873 no . 1_556
H32C H27A 2.8067 no . 1_656
H32C H27B 3.5560 no . 1_656
H32C H29A 3.2497 no . 1_656
H33A C23 3.5438 no . .
H33A H22 3.5492 no . .
H33A H23 3.2460 no . .
H33A H28 2.9214 no . 2_766
H33A H32A 3.5274 no . 2_767
H33A H32B 3.0117 no . 2_767
H33B F36 2.5921 no . 2_766
H33B C23 3.2636 no . .
H33B C28 3.4300 no . 2_766
H33B C30 3.3497 no . 2_766
H33B H23 2.8415 no . .
H33B H28 2.8898 no . 2_766
H33C F36 3.0885 no . 2_766
H33C O4 3.3154 no . 1_655
H33C N1 3.2362 no . 1_655
H33C C32 3.5427 no . 2_767
H33C H1 2.7249 no . 1_655
H33C H28 3.0850 no . 2_766
H33C H32A 2.9883 no . 2_767
H33C H32B 3.2677 no . 2_767
H34A S2 3.3040 no . 1_455
H34A F25 3.3549 no . 1_455
H34A O2 3.5714 no . 2_576
H34A O3 2.8465 no . 1_455
H34A O5 3.3765 no . 1_455
H34A N35 3.4078 no . 1_455
H34A C9 3.5147 no . 2_576
H34A H35 3.4122 no . 1_455
H34A H9 2.8721 no . 2_576
H34A H10 3.4006 no . 2_576
H34A H18 3.4299 no . 2_576
H34B F25 2.7631 no . 1_455
H34B C18 3.4364 no . 2_576
H34B H18 2.6942 no . 2_576
H34B H19 3.1311 no . 2_576
H34C O2 3.2860 no . 2_576
H34C C9 3.3584 no . 2_576
H34C H9 2.9283 no . 2_576
H34C H18 3.3455 no . 2_576
H34C H31B 3.5440 no . 2_676

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . . 2.539(2) 0.880 1.907 127.3 no
N35 H35 O1 . . 2_666 2.564(2) 0.880 2.112 111.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_160619TT2
_database_code_depnum_ccdc_archive 'CCDC 1576404'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C77 H93 Cl3 N4 O10 S4'
_chemical_formula_moiety         'C77 H93 Cl3 N4 O10 S4'
_chemical_formula_weight         1469.20
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.1225(3)
_cell_length_b                   17.0279(3)
_cell_length_c                   17.4930(3)
_cell_angle_alpha                81.2059(11)
_cell_angle_beta                 69.2791(11)
_cell_angle_gamma                72.4461(10)
_cell_volume                     3746.31(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12281
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556.00
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.769

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            42313
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         3.473
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13423
_reflns_number_gt                6638
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1783
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13423
_refine_ls_number_parameters     911
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0929P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.19549(11) 0.69765(8) 0.21738(8) 0.0689(4) Uani 1 1 d . . . . .
Cl2 Cl 0.07778(11) 0.86455(9) 0.25932(9) 0.0804(5) Uani 1 1 d . . . . .
Cl3 Cl -0.03045(13) 0.73896(12) 0.29148(11) 0.1078(6) Uani 1 1 d . . . . .
S1 S 0.28793(9) 0.81545(7) -0.04657(7) 0.0421(3) Uani 1 1 d . . . . .
S2 S 0.53263(8) 0.61019(7) 0.18907(6) 0.0355(3) Uani 1 1 d . . . . .
S3 S 0.68744(9) 0.71395(7) 0.53394(7) 0.0391(3) Uani 1 1 d . . . . .
S4 S 0.44770(9) 0.88379(7) 0.30793(7) 0.0395(3) Uani 1 1 d . . . . .
O1 O 0.4178(2) 0.48001(17) 0.38941(16) 0.0414(8) Uani 1 1 d . . . . .
O2 O 0.4540(2) 0.59588(17) 0.16312(16) 0.0393(7) Uani 1 1 d . . . . .
O3 O 0.5881(2) 1.00206(17) 0.11308(16) 0.0404(7) Uani 1 1 d . . . . .
O4 O 0.5537(2) 0.68896(16) 0.17398(16) 0.0390(7) Uani 1 1 d . . . . .
O5 O 0.5252(2) 0.89381(18) 0.33781(16) 0.0451(8) Uani 1 1 d . . . . .
O6 O 0.4150(2) 0.80969(17) 0.32639(16) 0.0445(8) Uani 1 1 d . . . . .
O7 O 0.7502(2) 0.74449(17) 0.45841(17) 0.0433(8) Uani 1 1 d . . . . .
O8 O 0.2199(2) 0.78342(18) 0.02592(17) 0.0454(8) Uani 1 1 d . . . . .
O9 O 0.2539(2) 0.84204(18) -0.11655(17) 0.0457(8) Uani 1 1 d . . . . .
O10 O 0.7245(2) 0.69259(17) 0.60291(17) 0.0413(8) Uani 1 1 d . . . . .
N1 N 0.4954(3) 0.5878(2) 0.28823(19) 0.0356(9) Uani 1 1 d . . . . .
H1 H 0.4399 0.5682 0.3073 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4978(3) 0.8978(2) 0.20852(19) 0.0379(9) Uani 1 1 d . . . . .
H2 H 0.5614 0.9049 0.1904 0.045 Uiso 1 1 calc R U . . .
N3 N 0.3100(2) 0.8971(2) -0.0256(2) 0.0359(9) Uani 1 1 d . . . . .
H3 H 0.2897 0.9439 -0.0522 0.043 Uiso 1 1 calc R U . . .
N4 N 0.6668(3) 0.6287(2) 0.5192(2) 0.0368(9) Uani 1 1 d . . . . .
H4 H 0.6855 0.5852 0.5503 0.044 Uiso 1 1 calc R U . . .
C1 C 0.5471(3) 1.0005(3) 0.0602(3) 0.0359(10) Uani 1 1 d . . . . .
C2 C 0.5197(3) 0.5484(2) 0.4217(2) 0.0330(10) Uani 1 1 d . . . . .
C3 C 0.1500(3) 1.0871(3) 0.0314(3) 0.0380(11) Uani 1 1 d . . . . .
C4 C 0.4558(3) 0.4898(3) 0.4407(3) 0.0352(10) Uani 1 1 d . . . . .
C5 C 0.3842(3) 0.8502(3) 0.1616(3) 0.0410(11) Uani 1 1 d . . . . .
H5 H 0.3694 0.8163 0.2104 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3589(3) 0.8989(3) 0.0314(3) 0.0381(11) Uani 1 1 d . . . . .
C7 C 0.4281(3) 0.9487(2) 0.0165(3) 0.0329(10) Uani 1 1 d . . . . .
C8 C 0.6515(3) 0.5350(2) 0.1489(2) 0.0302(10) Uani 1 1 d . . . . .
C9 C 0.5638(3) 0.7854(3) 0.5647(3) 0.0376(11) Uani 1 1 d . . . . .
C10 C 0.4115(3) 0.7430(3) -0.0760(3) 0.0394(11) Uani 1 1 d . . . . .
C11 C 0.4746(3) 0.9497(2) 0.0758(2) 0.0324(10) Uani 1 1 d . . . . .
C12 C 0.2279(3) 1.1721(3) -0.0839(3) 0.0392(11) Uani 1 1 d . . . . .
C13 C 0.6371(3) 0.6627(3) 0.3891(3) 0.0415(11) Uani 1 1 d . . . . .
H6 H 0.6763 0.7021 0.3777 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3346(3) 0.9669(3) 0.3370(2) 0.0365(11) Uani 1 1 d . . . . .
C15 C 0.7448(3) 0.5512(3) 0.1411(2) 0.0385(11) Uani 1 1 d . . . . .
H7 H 0.7452 0.6033 0.1540 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6228(3) 0.6172(3) 0.4630(3) 0.0370(11) Uani 1 1 d . . . . .
C17 C 0.2695(3) 0.6602(3) 0.5455(3) 0.0387(11) Uani 1 1 d . . . . .
C18 C 0.5382(3) 0.5950(3) 0.3473(3) 0.0371(11) Uani 1 1 d . . . . .
C19 C 0.2557(3) 0.6219(3) 0.6243(3) 0.0401(11) Uani 1 1 d . . . . .
C20 C 0.6507(3) 0.4596(3) 0.1283(2) 0.0399(11) Uani 1 1 d . . . . .
H8 H 0.5863 0.4488 0.1341 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3390(3) 0.8502(3) 0.1044(3) 0.0402(11) Uani 1 1 d . . . . .
H9 H 0.2930 0.8163 0.1143 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4525(3) 0.8998(3) 0.1491(3) 0.0380(11) Uani 1 1 d . . . . .
C23 C 0.4830(3) 0.7532(3) -0.1532(3) 0.0420(11) Uani 1 1 d . . . . .
H10 H 0.4655 0.7997 -0.1881 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1488(3) 1.0210(3) 0.3769(2) 0.0428(12) Uani 1 1 d . . . . .
H11 H 0.0816 1.0122 0.3887 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8411(3) 0.4130(3) 0.0937(3) 0.0382(11) Uani 1 1 d . . . . .
C26 C 0.3664(4) 0.9002(3) 0.6165(3) 0.0395(11) Uani 1 1 d . . . . .
C27 C 0.2368(3) 0.9549(3) 0.3551(2) 0.0385(11) Uani 1 1 d . . . . .
H12 H 0.2298 0.9016 0.3527 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5783(3) 0.6964(3) -0.1787(3) 0.0426(12) Uani 1 1 d . . . . .
H13 H 0.6265 0.7043 -0.2313 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8380(3) 0.4897(3) 0.1142(3) 0.0426(12) Uani 1 1 d . . . . .
H14 H 0.9021 0.5005 0.1095 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2700(3) 1.1579(3) 0.0420(3) 0.0411(11) Uani 1 1 d . . . . .
C31 C 0.3441(4) 1.0444(3) 0.3414(3) 0.0461(12) Uani 1 1 d . . . . .
H15 H 0.4118 1.0524 0.3288 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1996(3) 0.5636(3) 0.6494(3) 0.0435(12) Uani 1 1 d . . . . .
H16 H 0.1907 0.5382 0.7029 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1550(4) 1.1002(3) 0.3822(3) 0.0415(11) Uani 1 1 d . . . . .
C34 C 0.3266(3) 0.7277(3) 0.5173(3) 0.0462(12) Uani 1 1 d . . . . .
H17 H 0.3546 0.7336 0.5594 0.055 Uiso 1 1 calc R U . . .
H18 H 0.2774 0.7799 0.5083 0.055 Uiso 1 1 calc R U . . .
H19 H 0.3845 0.7129 0.4661 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6067(4) 0.6259(3) -0.1285(3) 0.0427(12) Uani 1 1 d . . . . .
C36 C 0.4369(4) 0.6758(3) -0.0248(3) 0.0467(12) Uani 1 1 d . . . . .
H20 H 0.3884 0.6688 0.0279 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2252(3) 0.6370(3) 0.4942(3) 0.0427(12) Uani 1 1 d . . . . .
C38 C 0.1681(3) 0.5779(3) 0.5214(3) 0.0450(12) Uani 1 1 d . . . . .
C39 C 0.4373(4) 0.9077(3) 0.5388(3) 0.0475(12) Uani 1 1 d . . . . .
H21 H 0.4182 0.9522 0.5024 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4935(4) 0.7754(3) 0.6426(3) 0.0448(12) Uani 1 1 d . . . . .
H22 H 0.5122 0.7299 0.6782 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3961(4) 0.8323(3) 0.6677(3) 0.0466(12) Uani 1 1 d . . . . .
H23 H 0.3483 0.8252 0.7208 0.056 Uiso 1 1 calc R U . . .
C42 C 0.7439(3) 0.4009(3) 0.0996(3) 0.0405(11) Uani 1 1 d . . . . .
H24 H 0.7432 0.3505 0.0831 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2590(4) 0.9611(3) 0.6467(3) 0.0461(12) Uani 1 1 d . . . . .
C44 C 0.9417(3) 0.3444(3) 0.0644(3) 0.0436(12) Uani 1 1 d . . . . .
C45 C 0.2035(3) 1.1049(3) 0.0772(3) 0.0430(12) Uani 1 1 d . . . . .
C46 C 0.5354(4) 0.8516(3) 0.5133(3) 0.0458(12) Uani 1 1 d . . . . .
H25 H 0.5833 0.8587 0.4603 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1602(3) 1.1205(3) -0.0479(3) 0.0434(12) Uani 1 1 d . . . . .
C48 C 0.5344(4) 0.6185(3) -0.0510(3) 0.0522(13) Uani 1 1 d . . . . .
H26 H 0.5521 0.5730 -0.0151 0.063 Uiso 1 1 calc R U . . .
C49 C 0.1880(3) 1.0716(3) 0.1637(3) 0.0521(13) Uani 1 1 d . . . . .
H27 H 0.2215 1.0980 0.1891 0.063 Uiso 1 1 calc R U . . .
H28 H 0.2198 1.0119 0.1643 0.063 Uiso 1 1 calc R U . . .
H29 H 0.1127 1.0831 0.1943 0.063 Uiso 1 1 calc R U . . .
C50 C 0.1556(3) 0.5407(3) 0.5994(3) 0.0460(12) Uani 1 1 d . . . . .
C51 C 0.2808(3) 1.1888(3) -0.0380(3) 0.0467(12) Uani 1 1 d . . . . .
H30 H 0.3267 1.2232 -0.0623 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2381(3) 0.6771(3) 0.4093(3) 0.0530(13) Uani 1 1 d . . . . .
H31 H 0.2867 0.7115 0.3968 0.064 Uiso 1 1 calc R U . . .
H32 H 0.1697 0.7114 0.4066 0.064 Uiso 1 1 calc R U . . .
H33 H 0.2663 0.6343 0.3694 0.064 Uiso 1 1 calc R U . . .
C53 C 1.0374(3) 0.3669(3) 0.0681(3) 0.0556(14) Uani 1 1 d . . . . .
H34 H 1.1004 0.3213 0.0488 0.067 Uiso 1 1 calc R U . . .
H35 H 1.0464 0.4167 0.0332 0.067 Uiso 1 1 calc R U . . .
H36 H 1.0264 0.3771 0.1247 0.067 Uiso 1 1 calc R U . . .
C54 C 0.9612(3) 0.3281(3) -0.0241(3) 0.0527(13) Uani 1 1 d . . . . .
H37 H 1.0260 0.2839 -0.0433 0.063 Uiso 1 1 calc R U . . .
H38 H 0.9020 0.3115 -0.0272 0.063 Uiso 1 1 calc R U . . .
H39 H 0.9682 0.3784 -0.0587 0.063 Uiso 1 1 calc R U . . .
C55 C 0.0584(4) 1.1727(3) 0.4074(3) 0.0516(13) Uani 1 1 d . . . . .
C56 C 0.0981(3) 1.1028(3) -0.0948(3) 0.0515(13) Uani 1 1 d . . . . .
H40 H 0.0228 1.1217 -0.0646 0.062 Uiso 1 1 calc R U . . .
H41 H 0.1175 1.0433 -0.1015 0.062 Uiso 1 1 calc R U . . .
H42 H 0.1136 1.1318 -0.1488 0.062 Uiso 1 1 calc R U . . .
C57 C 0.3023(3) 0.6434(3) 0.6814(3) 0.0495(12) Uani 1 1 d . . . . .
H43 H 0.2698 0.7014 0.6948 0.059 Uiso 1 1 calc R U . . .
H44 H 0.3782 0.6346 0.6547 0.059 Uiso 1 1 calc R U . . .
H45 H 0.2890 0.6082 0.7318 0.059 Uiso 1 1 calc R U . . .
C58 C 0.7131(4) 0.5644(3) -0.1611(3) 0.0523(13) Uani 1 1 d . . . . .
C59 C 0.2564(4) 1.1102(3) 0.3638(3) 0.0469(12) Uani 1 1 d . . . . .
H46 H 0.2643 1.1630 0.3668 0.056 Uiso 1 1 calc R U . . .
C60 C 0.9299(3) 0.2660(3) 0.1197(3) 0.0558(14) Uani 1 1 d . . . . .
H47 H 0.9944 0.2215 0.1012 0.067 Uiso 1 1 calc R U . . .
H48 H 0.9171 0.2772 0.1764 0.067 Uiso 1 1 calc R U . . .
H49 H 0.8706 0.2495 0.1168 0.067 Uiso 1 1 calc R U . . .
C61 C 0.1208(4) 0.5543(3) 0.4660(3) 0.0610(15) Uani 1 1 d . . . . .
H50 H 0.1369 0.5862 0.4136 0.073 Uiso 1 1 calc R U . . .
H51 H 0.1503 0.4953 0.4564 0.073 Uiso 1 1 calc R U . . .
H52 H 0.0444 0.5661 0.4919 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0757(3) 1.0323(3) 0.0703(3) 0.0528(13) Uani 1 1 d . . . . .
H53 H 0.0773 1.0137 0.1258 0.063 Uiso 1 1 calc R U . . .
H54 H 0.0041 1.0637 0.0727 0.063 Uiso 1 1 calc R U . . .
H55 H 0.0979 0.9843 0.0373 0.063 Uiso 1 1 calc R U . . .
C63 C 0.2425(3) 1.2103(3) -0.1694(3) 0.0513(13) Uani 1 1 d . . . . .
H56 H 0.2951 1.2415 -0.1836 0.062 Uiso 1 1 calc R U . . .
H57 H 0.1756 1.2476 -0.1723 0.062 Uiso 1 1 calc R U . . .
H58 H 0.2665 1.1668 -0.2081 0.062 Uiso 1 1 calc R U . . .
C64 C 0.7211(4) 0.5300(3) -0.2406(3) 0.0511(13) Uani 1 1 d . . . . .
H59 H 0.6652 0.5027 -0.2292 0.061 Uiso 1 1 calc R U . . .
H60 H 0.7136 0.5754 -0.2817 0.061 Uiso 1 1 calc R U . . .
H61 H 0.7897 0.4901 -0.2614 0.061 Uiso 1 1 calc R U . . .
C65 C 0.3289(3) 1.1813(3) 0.0887(3) 0.0570(14) Uani 1 1 d . . . . .
H62 H 0.2786 1.2149 0.1343 0.068 Uiso 1 1 calc R U . . .
H63 H 0.3763 1.2130 0.0520 0.068 Uiso 1 1 calc R U . . .
H64 H 0.3699 1.1312 0.1101 0.068 Uiso 1 1 calc R U . . .
C66 C 0.0923(4) 0.4780(3) 0.6334(3) 0.0663(16) Uani 1 1 d . . . . .
H65 H 0.0932 0.4593 0.6890 0.080 Uiso 1 1 calc R U . . .
H66 H 0.0197 0.5034 0.6346 0.080 Uiso 1 1 calc R U . . .
H67 H 0.1232 0.4307 0.5985 0.080 Uiso 1 1 calc R U . . .
C67 C 0.0774(4) 0.7721(3) 0.2243(3) 0.0622(15) Uani 1 1 d . . . . .
H68 H 0.0697 0.7838 0.1688 0.075 Uiso 1 1 calc R U . . .
C68 C 0.7280(5) 0.4906(3) -0.0995(3) 0.088(2) Uani 1 1 d . . . . .
H69 H 0.6713 0.4640 -0.0871 0.106 Uiso 1 1 calc R U . . .
H70 H 0.7958 0.4509 -0.1231 0.106 Uiso 1 1 calc R U . . .
H71 H 0.7263 0.5101 -0.0490 0.106 Uiso 1 1 calc R U . . .
C69 C 0.1749(4) 0.9187(3) 0.6992(3) 0.0746(18) Uani 1 1 d . . . . .
H72 H 0.1071 0.9600 0.7174 0.090 Uiso 1 1 calc R U . . .
H73 H 0.1700 0.8787 0.6669 0.090 Uiso 1 1 calc R U . . .
H74 H 0.1936 0.8901 0.7470 0.090 Uiso 1 1 calc R U . . .
C70 C 0.2248(4) 1.0117(4) 0.5765(3) 0.094(2) Uani 1 1 d . . . . .
H75 H 0.2788 1.0391 0.5426 0.113 Uiso 1 1 calc R U . . .
H76 H 0.2155 0.9752 0.5431 0.113 Uiso 1 1 calc R U . . .
H77 H 0.1583 1.0533 0.5988 0.113 Uiso 1 1 calc R U . . .
C71 C 0.2658(4) 1.0204(3) 0.7012(3) 0.087(2) Uani 1 1 d . . . . .
H78 H 0.3193 1.0490 0.6695 0.104 Uiso 1 1 calc R U . . .
H79 H 0.1975 1.0609 0.7211 0.104 Uiso 1 1 calc R U . . .
H80 H 0.2848 0.9891 0.7480 0.104 Uiso 1 1 calc R U . . .
C72 C -0.0426(9) 1.1337(8) 0.4777(9) 0.065(4) Uani 0.4 1 d . . P A 1
H72A H -0.0630 1.0991 0.4497 0.078 Uiso 0.4 1 calc R U P A 1
H72B H -0.0180 1.1006 0.5214 0.078 Uiso 0.4 1 calc DR U P A 1
H72C H -0.1034 1.1795 0.5013 0.078 Uiso 0.4 1 calc R U P A 1
C73 C 0.8002(4) 0.6061(3) -0.1807(4) 0.100(2) Uani 1 1 d . . . . .
H81 H 0.8683 0.5658 -0.2016 0.121 Uiso 1 1 calc R U . . .
H82 H 0.7923 0.6510 -0.2221 0.121 Uiso 1 1 calc R U . . .
H83 H 0.7963 0.6284 -0.1309 0.121 Uiso 1 1 calc R U . . .
C74 C 0.0573(4) 1.2147(4) 0.4751(4) 0.122(3) Uani 1 1 d . . . . .
H74A H 0.1280 1.2194 0.4658 0.146 Uiso 1 1 calc R U . . .
H74B H 0.0084 1.2699 0.4782 0.146 Uiso 1 1 calc R U . . .
H74C H 0.0346 1.1828 0.5267 0.146 Uiso 1 1 calc DR U . . .
C75 C 0.0132(11) 1.2076(9) 0.3374(9) 0.072(4) Uani 0.4 1 d . . P A 1
H75A H -0.0445 1.2574 0.3545 0.087 Uiso 0.4 1 calc R U P A 1
H75B H -0.0133 1.1663 0.3240 0.087 Uiso 0.4 1 calc R U P A 1
H75C H 0.0684 1.2213 0.2891 0.087 Uiso 0.4 1 calc R U P A 1
C76 C 0.0823(7) 1.2483(5) 0.3412(5) 0.065(3) Uani 0.6 1 d . . P A 2
H76A H 0.0191 1.2948 0.3511 0.078 Uiso 0.6 1 calc R U P A 2
H76B H 0.1025 1.2300 0.2858 0.078 Uiso 0.6 1 calc R U P A 2
H76C H 0.1397 1.2655 0.3467 0.078 Uiso 0.6 1 calc R U P A 2
C77 C 0.5617(3) 0.5598(2) 0.4809(3) 0.0328(10) Uani 1 1 d . . . . .
C78 C 0.5968(3) 0.6525(3) 0.3324(3) 0.0413(11) Uani 1 1 d . . . . .
H87 H 0.6083 0.6847 0.2823 0.050 Uiso 1 1 calc R U . . .
C79 C -0.0358(7) 1.1583(6) 0.4069(7) 0.068(3) Uani 0.6 1 d . . P A 2
H79A H -0.0608 1.1220 0.4543 0.081 Uiso 0.6 1 calc R U P A 2
H79B H -0.0218 1.1321 0.3564 0.081 Uiso 0.6 1 calc R U P A 2
H79C H -0.0897 1.2110 0.4096 0.081 Uiso 0.6 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cl1 C67 1.740(5) . ?
Cl2 C67 1.777(5) . ?
Cl3 C67 1.752(5) . ?
S1 O9 1.432(3) . ?
S1 O8 1.439(3) . ?
S1 N3 1.632(3) . ?
S1 C10 1.758(5) . ?
S2 O4 1.426(3) . ?
S2 O2 1.433(3) . ?
S2 N1 1.644(3) . ?
S2 C8 1.759(4) . ?
S3 O7 1.428(3) . ?
S3 O10 1.435(3) . ?
S3 N4 1.637(3) . ?
S3 C9 1.752(4) . ?
S4 O6 1.425(3) . ?
S4 O5 1.430(3) . ?
S4 N2 1.639(3) . ?
S4 C14 1.759(4) . ?
O1 C4 1.249(4) . ?
O3 C1 1.260(5) . ?
N1 C18 1.404(5) . ?
N1 H1 0.8800 . ?
N2 C22 1.392(5) . ?
N2 H2 0.8800 . ?
N3 C6 1.408(5) . ?
N3 H3 0.8800 . ?
N4 C16 1.398(5) . ?
N4 H4 0.8800 . ?
C1 C11 1.461(5) . ?
C1 C7 1.472(5) 2_675 ?
C2 C18 1.401(5) . ?
C2 C77 1.423(5) . ?
C2 C4 1.466(5) . ?
C3 C47 1.391(6) . ?
C3 C45 1.393(6) . ?
C3 C62 1.526(5) . ?
C4 C77 1.479(6) 2_666 ?
C5 C21 1.363(5) . ?
C5 C22 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C21 1.399(6) . ?
C6 C7 1.414(5) . ?
C7 C11 1.414(5) . ?
C7 C1 1.472(5) 2_675 ?
C8 C15 1.384(5) . ?
C8 C20 1.389(5) . ?
C9 C46 1.384(6) . ?
C9 C40 1.395(5) . ?
C10 C36 1.381(6) . ?
C10 C23 1.393(5) . ?
C11 C22 1.416(5) . ?
C12 C51 1.381(6) . ?
C12 C47 1.411(5) . ?
C12 C63 1.506(6) . ?
C13 C78 1.360(5) . ?
C13 C16 1.384(5) . ?
C13 H6 0.9500 . ?
C14 C27 1.374(5) . ?
C14 C31 1.382(5) . ?
C15 C29 1.390(5) . ?
C15 H7 0.9500 . ?
C16 C77 1.423(5) . ?
C17 C19 1.405(6) . ?
C17 C37 1.415(6) . ?
C17 C34 1.523(5) . ?
C18 C78 1.404(5) . ?
C19 C32 1.378(5) . ?
C19 C57 1.513(5) . ?
C20 C42 1.369(5) . ?
C20 H8 0.9500 . ?
C21 H9 0.9500 . ?
C23 C28 1.366(5) . ?
C23 H10 0.9500 . ?
C24 C27 1.382(5) . ?
C24 C33 1.396(5) . ?
C24 H11 0.9500 . ?
C25 C29 1.389(5) . ?
C25 C42 1.415(5) . ?
C25 C44 1.522(6) . ?
C26 C39 1.388(5) . ?
C26 C41 1.405(6) . ?
C26 C43 1.519(6) . ?
C27 H12 0.9500 . ?
C28 C35 1.417(6) . ?
C28 H13 0.9500 . ?
C29 H14 0.9500 . ?
C30 C51 1.389(6) . ?
C30 C45 1.416(6) . ?
C30 C65 1.518(6) . ?
C31 C59 1.377(6) . ?
C31 H15 0.9500 . ?
C32 C50 1.394(6) . ?
C32 H16 0.9500 . ?
C33 C59 1.409(6) . ?
C33 C55 1.519(6) . ?
C34 H17 0.9800 . ?
C34 H18 0.9800 . ?
C34 H19 0.9800 . ?
C35 C48 1.394(6) . ?
C35 C58 1.519(6) . ?
C36 C48 1.392(6) . ?
C36 H20 0.9500 . ?
C37 C38 1.400(6) . ?
C37 C52 1.509(6) . ?
C38 C50 1.389(6) . ?
C38 C61 1.514(6) . ?
C39 C46 1.388(6) . ?
C39 H21 0.9500 . ?
C40 C41 1.387(6) . ?
C40 H22 0.9500 . ?
C41 H23 0.9500 . ?
C42 H24 0.9500 . ?
C43 C69 1.522(6) . ?
C43 C70 1.525(6) . ?
C43 C71 1.534(6) . ?
C44 C54 1.529(5) . ?
C44 C53 1.535(5) . ?
C44 C60 1.539(6) . ?
C45 C49 1.497(6) . ?
C46 H25 0.9500 . ?
C47 C56 1.510(6) . ?
C48 H26 0.9500 . ?
C49 H27 0.9800 . ?
C49 H28 0.9800 . ?
C49 H29 0.9800 . ?
C50 C66 1.515(6) . ?
C51 H30 0.9500 . ?
C52 H31 0.9800 . ?
C52 H32 0.9800 . ?
C52 H33 0.9800 . ?
C53 H34 0.9800 . ?
C53 H35 0.9800 . ?
C53 H36 0.9800 . ?
C54 H37 0.9800 . ?
C54 H38 0.9800 . ?
C54 H39 0.9800 . ?
C55 C79 1.427(9) . ?
C55 C74 1.467(6) . ?
C55 C75 1.537(14) . ?
C55 C76 1.626(10) . ?
C55 C72 1.752(12) . ?
C56 H40 0.9800 . ?
C56 H41 0.9800 . ?
C56 H42 0.9800 . ?
C57 H43 0.9800 . ?
C57 H44 0.9800 . ?
C57 H45 0.9800 . ?
C58 C73 1.513(6) . ?
C58 C68 1.540(6) . ?
C58 C64 1.545(6) . ?
C59 H46 0.9500 . ?
C60 H47 0.9800 . ?
C60 H48 0.9800 . ?
C60 H49 0.9800 . ?
C61 H50 0.9800 . ?
C61 H51 0.9800 . ?
C61 H52 0.9800 . ?
C62 H53 0.9800 . ?
C62 H54 0.9800 . ?
C62 H55 0.9800 . ?
C63 H56 0.9800 . ?
C63 H57 0.9800 . ?
C63 H58 0.9800 . ?
C64 H59 0.9800 . ?
C64 H60 0.9800 . ?
C64 H61 0.9800 . ?
C65 H62 0.9800 . ?
C65 H63 0.9800 . ?
C65 H64 0.9800 . ?
C66 H65 0.9800 . ?
C66 H66 0.9800 . ?
C66 H67 0.9800 . ?
C67 H68 1.0000 . ?
C68 H69 0.9800 . ?
C68 H70 0.9800 . ?
C68 H71 0.9800 . ?
C69 H72 0.9800 . ?
C69 H73 0.9800 . ?
C69 H74 0.9800 . ?
C70 H75 0.9800 . ?
C70 H76 0.9800 . ?
C70 H77 0.9800 . ?
C71 H78 0.9800 . ?
C71 H79 0.9800 . ?
C71 H80 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H81 0.9800 . ?
C73 H82 0.9800 . ?
C73 H83 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C4 1.479(6) 2_666 ?
C78 H87 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 S1 O8 118.99(17) . . ?
O9 S1 N3 103.86(18) . . ?
O8 S1 N3 109.75(17) . . ?
O9 S1 C10 109.08(19) . . ?
O8 S1 C10 109.0(2) . . ?
N3 S1 C10 105.23(18) . . ?
O4 S2 O2 120.47(18) . . ?
O4 S2 N1 109.17(17) . . ?
O2 S2 N1 104.23(17) . . ?
O4 S2 C8 108.40(18) . . ?
O2 S2 C8 108.63(18) . . ?
N1 S2 C8 104.84(18) . . ?
O7 S3 O10 120.20(17) . . ?
O7 S3 N4 109.44(17) . . ?
O10 S3 N4 103.74(17) . . ?
O7 S3 C9 108.4(2) . . ?
O10 S3 C9 107.94(19) . . ?
N4 S3 C9 106.22(19) . . ?
O6 S4 O5 120.85(19) . . ?
O6 S4 N2 109.48(17) . . ?
O5 S4 N2 103.53(17) . . ?
O6 S4 C14 107.80(19) . . ?
O5 S4 C14 109.23(19) . . ?
N2 S4 C14 104.83(18) . . ?
C18 N1 S2 130.1(3) . . ?
C18 N1 H1 114.9 . . ?
S2 N1 H1 114.9 . . ?
C22 N2 S4 128.2(3) . . ?
C22 N2 H2 115.9 . . ?
S4 N2 H2 115.9 . . ?
C6 N3 S1 125.3(3) . . ?
C6 N3 H3 117.4 . . ?
S1 N3 H3 117.4 . . ?
C16 N4 S3 127.4(3) . . ?
C16 N4 H4 116.3 . . ?
S3 N4 H4 116.3 . . ?
O3 C1 C11 120.1(4) . . ?
O3 C1 C7 119.2(4) . 2_675 ?
C11 C1 C7 120.7(4) . 2_675 ?
C18 C2 C77 119.2(4) . . ?
C18 C2 C4 121.3(4) . . ?
C77 C2 C4 119.5(4) . . ?
C47 C3 C45 121.4(4) . . ?
C47 C3 C62 119.3(4) . . ?
C45 C3 C62 119.3(4) . . ?
O1 C4 C2 119.9(4) . . ?
O1 C4 C77 119.5(4) . 2_666 ?
C2 C4 C77 120.6(4) . 2_666 ?
C21 C5 C22 120.8(4) . . ?
C21 C5 H5 119.6 . . ?
C22 C5 H5 119.6 . . ?
C21 C6 N3 119.6(4) . . ?
C21 C6 C7 119.1(4) . . ?
N3 C6 C7 121.3(4) . . ?
C6 C7 C11 119.7(4) . . ?
C6 C7 C1 120.8(4) . 2_675 ?
C11 C7 C1 119.5(4) . 2_675 ?
C15 C8 C20 120.9(4) . . ?
C15 C8 S2 118.8(3) . . ?
C20 C8 S2 120.3(3) . . ?
C46 C9 C40 119.7(4) . . ?
C46 C9 S3 121.1(3) . . ?
C40 C9 S3 119.2(4) . . ?
C36 C10 C23 120.1(4) . . ?
C36 C10 S1 121.0(4) . . ?
C23 C10 S1 118.9(4) . . ?
C22 C11 C7 119.7(4) . . ?
C22 C11 C1 120.4(4) . . ?
C7 C11 C1 119.8(4) . . ?
C51 C12 C47 118.2(4) . . ?
C51 C12 C63 119.3(4) . . ?
C47 C12 C63 122.4(4) . . ?
C78 C13 C16 122.0(4) . . ?
C78 C13 H6 119.0 . . ?
C16 C13 H6 119.0 . . ?
C27 C14 C31 120.0(4) . . ?
C27 C14 S4 120.1(3) . . ?
C31 C14 S4 119.9(3) . . ?
C8 C15 C29 118.7(4) . . ?
C8 C15 H7 120.7 . . ?
C29 C15 H7 120.7 . . ?
C13 C16 N4 120.2(4) . . ?
C13 C16 C77 118.8(4) . . ?
N4 C16 C77 121.0(4) . . ?
C19 C17 C37 118.5(4) . . ?
C19 C17 C34 120.7(4) . . ?
C37 C17 C34 120.8(4) . . ?
N1 C18 C78 119.1(4) . . ?
N1 C18 C2 121.2(4) . . ?
C78 C18 C2 119.7(4) . . ?
C32 C19 C17 119.4(4) . . ?
C32 C19 C57 119.7(4) . . ?
C17 C19 C57 120.9(4) . . ?
C42 C20 C8 119.3(4) . . ?
C42 C20 H8 120.3 . . ?
C8 C20 H8 120.3 . . ?
C5 C21 C6 121.6(4) . . ?
C5 C21 H9 119.2 . . ?
C6 C21 H9 119.2 . . ?
N2 C22 C5 119.2(4) . . ?
N2 C22 C11 121.7(4) . . ?
C5 C22 C11 119.1(4) . . ?
C28 C23 C10 120.1(4) . . ?
C28 C23 H10 119.9 . . ?
C10 C23 H10 119.9 . . ?
C27 C24 C33 122.3(4) . . ?
C27 C24 H11 118.8 . . ?
C33 C24 H11 118.8 . . ?
C29 C25 C42 116.5(4) . . ?
C29 C25 C44 123.8(4) . . ?
C42 C25 C44 119.7(4) . . ?
C39 C26 C41 117.7(4) . . ?
C39 C26 C43 122.7(4) . . ?
C41 C26 C43 119.6(4) . . ?
C14 C27 C24 119.4(4) . . ?
C14 C27 H12 120.3 . . ?
C24 C27 H12 120.3 . . ?
C23 C28 C35 121.4(4) . . ?
C23 C28 H13 119.3 . . ?
C35 C28 H13 119.3 . . ?
C25 C29 C15 122.5(4) . . ?
C25 C29 H14 118.7 . . ?
C15 C29 H14 118.7 . . ?
C51 C30 C45 118.2(4) . . ?
C51 C30 C65 119.7(4) . . ?
C45 C30 C65 122.2(4) . . ?
C59 C31 C14 120.7(4) . . ?
C59 C31 H15 119.7 . . ?
C14 C31 H15 119.7 . . ?
C19 C32 C50 122.4(4) . . ?
C19 C32 H16 118.8 . . ?
C50 C32 H16 118.8 . . ?
C24 C33 C59 116.8(4) . . ?
C24 C33 C55 122.6(4) . . ?
C59 C33 C55 120.7(4) . . ?
C17 C34 H17 109.5 . . ?
C17 C34 H18 109.5 . . ?
H17 C34 H18 109.5 . . ?
C17 C34 H19 109.5 . . ?
H17 C34 H19 109.5 . . ?
H18 C34 H19 109.5 . . ?
C48 C35 C28 117.0(4) . . ?
C48 C35 C58 124.1(5) . . ?
C28 C35 C58 118.9(4) . . ?
C10 C36 C48 119.4(4) . . ?
C10 C36 H20 120.3 . . ?
C48 C36 H20 120.3 . . ?
C38 C37 C17 121.0(4) . . ?
C38 C37 C52 119.1(4) . . ?
C17 C37 C52 119.9(4) . . ?
C50 C38 C37 119.7(4) . . ?
C50 C38 C61 120.0(5) . . ?
C37 C38 C61 120.3(4) . . ?
C26 C39 C46 121.4(5) . . ?
C26 C39 H21 119.3 . . ?
C46 C39 H21 119.3 . . ?
C41 C40 C9 119.5(4) . . ?
C41 C40 H22 120.3 . . ?
C9 C40 H22 120.3 . . ?
C40 C41 C26 121.5(4) . . ?
C40 C41 H23 119.3 . . ?
C26 C41 H23 119.3 . . ?
C20 C42 C25 122.1(4) . . ?
C20 C42 H24 119.0 . . ?
C25 C42 H24 119.0 . . ?
C69 C43 C26 112.1(4) . . ?
C69 C43 C70 109.2(4) . . ?
C26 C43 C70 112.2(4) . . ?
C69 C43 C71 107.0(4) . . ?
C26 C43 C71 107.8(4) . . ?
C70 C43 C71 108.4(5) . . ?
C25 C44 C54 109.1(4) . . ?
C25 C44 C53 111.9(4) . . ?
C54 C44 C53 108.5(4) . . ?
C25 C44 C60 109.0(4) . . ?
C54 C44 C60 110.1(4) . . ?
C53 C44 C60 108.2(4) . . ?
C3 C45 C30 119.3(4) . . ?
C3 C45 C49 120.8(4) . . ?
C30 C45 C49 119.9(4) . . ?
C9 C46 C39 120.2(4) . . ?
C9 C46 H25 119.9 . . ?
C39 C46 H25 119.9 . . ?
C3 C47 C12 119.6(4) . . ?
C3 C47 C56 120.3(4) . . ?
C12 C47 C56 120.1(4) . . ?
C36 C48 C35 121.8(5) . . ?
C36 C48 H26 119.1 . . ?
C35 C48 H26 119.1 . . ?
C45 C49 H27 109.5 . . ?
C45 C49 H28 109.5 . . ?
H27 C49 H28 109.5 . . ?
C45 C49 H29 109.5 . . ?
H27 C49 H29 109.5 . . ?
H28 C49 H29 109.5 . . ?
C38 C50 C32 119.0(4) . . ?
C38 C50 C66 122.3(4) . . ?
C32 C50 C66 118.7(4) . . ?
C12 C51 C30 123.2(4) . . ?
C12 C51 H30 118.4 . . ?
C30 C51 H30 118.4 . . ?
C37 C52 H31 109.5 . . ?
C37 C52 H32 109.5 . . ?
H31 C52 H32 109.5 . . ?
C37 C52 H33 109.5 . . ?
H31 C52 H33 109.5 . . ?
H32 C52 H33 109.5 . . ?
C44 C53 H34 109.5 . . ?
C44 C53 H35 109.5 . . ?
H34 C53 H35 109.5 . . ?
C44 C53 H36 109.5 . . ?
H34 C53 H36 109.5 . . ?
H35 C53 H36 109.5 . . ?
C44 C54 H37 109.5 . . ?
C44 C54 H38 109.5 . . ?
H37 C54 H38 109.5 . . ?
C44 C54 H39 109.5 . . ?
H37 C54 H39 109.5 . . ?
H38 C54 H39 109.5 . . ?
C79 C55 C74 120.2(6) . . ?
C79 C55 C33 114.3(5) . . ?
C74 C55 C33 111.7(4) . . ?
C74 C55 C75 129.8(7) . . ?
C33 C55 C75 112.2(6) . . ?
C79 C55 C76 107.8(7) . . ?
C74 C55 C76 93.3(5) . . ?
C33 C55 C76 106.3(5) . . ?
C74 C55 C72 87.6(6) . . ?
C33 C55 C72 107.1(6) . . ?
C75 C55 C72 101.6(8) . . ?
C47 C56 H40 109.5 . . ?
C47 C56 H41 109.5 . . ?
H40 C56 H41 109.5 . . ?
C47 C56 H42 109.5 . . ?
H40 C56 H42 109.5 . . ?
H41 C56 H42 109.5 . . ?
C19 C57 H43 109.5 . . ?
C19 C57 H44 109.5 . . ?
H43 C57 H44 109.5 . . ?
C19 C57 H45 109.5 . . ?
H43 C57 H45 109.5 . . ?
H44 C57 H45 109.5 . . ?
C73 C58 C35 110.2(4) . . ?
C73 C58 C68 110.0(5) . . ?
C35 C58 C68 111.3(4) . . ?
C73 C58 C64 108.3(4) . . ?
C35 C58 C64 109.6(4) . . ?
C68 C58 C64 107.4(4) . . ?
C31 C59 C33 120.8(4) . . ?
C31 C59 H46 119.6 . . ?
C33 C59 H46 119.6 . . ?
C44 C60 H47 109.5 . . ?
C44 C60 H48 109.5 . . ?
H47 C60 H48 109.5 . . ?
C44 C60 H49 109.5 . . ?
H47 C60 H49 109.5 . . ?
H48 C60 H49 109.5 . . ?
C38 C61 H50 109.5 . . ?
C38 C61 H51 109.5 . . ?
H50 C61 H51 109.5 . . ?
C38 C61 H52 109.5 . . ?
H50 C61 H52 109.5 . . ?
H51 C61 H52 109.5 . . ?
C3 C62 H53 109.5 . . ?
C3 C62 H54 109.5 . . ?
H53 C62 H54 109.5 . . ?
C3 C62 H55 109.5 . . ?
H53 C62 H55 109.5 . . ?
H54 C62 H55 109.5 . . ?
C12 C63 H56 109.5 . . ?
C12 C63 H57 109.5 . . ?
H56 C63 H57 109.5 . . ?
C12 C63 H58 109.5 . . ?
H56 C63 H58 109.5 . . ?
H57 C63 H58 109.5 . . ?
C58 C64 H59 109.5 . . ?
C58 C64 H60 109.5 . . ?
H59 C64 H60 109.5 . . ?
C58 C64 H61 109.5 . . ?
H59 C64 H61 109.5 . . ?
H60 C64 H61 109.5 . . ?
C30 C65 H62 109.5 . . ?
C30 C65 H63 109.5 . . ?
H62 C65 H63 109.5 . . ?
C30 C65 H64 109.5 . . ?
H62 C65 H64 109.5 . . ?
H63 C65 H64 109.5 . . ?
C50 C66 H65 109.5 . . ?
C50 C66 H66 109.5 . . ?
H65 C66 H66 109.5 . . ?
C50 C66 H67 109.5 . . ?
H65 C66 H67 109.5 . . ?
H66 C66 H67 109.5 . . ?
Cl1 C67 Cl3 111.7(3) . . ?
Cl1 C67 Cl2 110.0(3) . . ?
Cl3 C67 Cl2 108.7(3) . . ?
Cl1 C67 H68 108.8 . . ?
Cl3 C67 H68 108.8 . . ?
Cl2 C67 H68 108.8 . . ?
C58 C68 H69 109.5 . . ?
C58 C68 H70 109.5 . . ?
H69 C68 H70 109.5 . . ?
C58 C68 H71 109.5 . . ?
H69 C68 H71 109.5 . . ?
H70 C68 H71 109.5 . . ?
C43 C69 H72 109.5 . . ?
C43 C69 H73 109.5 . . ?
H72 C69 H73 109.5 . . ?
C43 C69 H74 109.5 . . ?
H72 C69 H74 109.5 . . ?
H73 C69 H74 109.5 . . ?
C43 C70 H75 109.5 . . ?
C43 C70 H76 109.5 . . ?
H75 C70 H76 109.5 . . ?
C43 C70 H77 109.5 . . ?
H75 C70 H77 109.5 . . ?
H76 C70 H77 109.5 . . ?
C43 C71 H78 109.5 . . ?
C43 C71 H79 109.5 . . ?
H78 C71 H79 109.5 . . ?
C43 C71 H80 109.5 . . ?
H78 C71 H80 109.5 . . ?
H79 C71 H80 109.5 . . ?
C55 C72 H72A 109.5 . . ?
C55 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C55 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C58 C73 H81 109.5 . . ?
C58 C73 H82 109.5 . . ?
H81 C73 H82 109.5 . . ?
C58 C73 H83 109.5 . . ?
H81 C73 H83 109.5 . . ?
H82 C73 H83 109.5 . . ?
C55 C74 H74A 109.5 . . ?
C55 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C55 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C55 C75 H75A 109.5 . . ?
C55 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C55 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C55 C76 H76A 109.5 . . ?
C55 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C55 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C77 C16 119.6(4) . . ?
C2 C77 C4 119.9(4) . 2_666 ?
C16 C77 C4 120.5(4) . 2_666 ?
C13 C78 C18 120.7(4) . . ?
C13 C78 H87 119.7 . . ?
C18 C78 H87 119.7 . . ?
C55 C79 H79A 109.5 . . ?
C55 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C55 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S2 N1 C18 -45.7(4) . . . . ?
O2 S2 N1 C18 -175.6(3) . . . . ?
C8 S2 N1 C18 70.3(4) . . . . ?
O6 S4 N2 C22 54.0(4) . . . . ?
O5 S4 N2 C22 -175.8(3) . . . . ?
C14 S4 N2 C22 -61.4(4) . . . . ?
O9 S1 N3 C6 -170.7(3) . . . . ?
O8 S1 N3 C6 61.1(4) . . . . ?
C10 S1 N3 C6 -56.1(4) . . . . ?
O7 S3 N4 C16 -55.6(4) . . . . ?
O10 S3 N4 C16 175.0(3) . . . . ?
C9 S3 N4 C16 61.3(4) . . . . ?
C18 C2 C4 O1 0.9(6) . . . . ?
C77 C2 C4 O1 179.3(3) . . . . ?
C18 C2 C4 C77 179.1(4) . . . 2_666 ?
C77 C2 C4 C77 -2.5(7) . . . 2_666 ?
S1 N3 C6 C21 -37.2(5) . . . . ?
S1 N3 C6 C7 142.6(3) . . . . ?
C21 C6 C7 C11 -1.1(6) . . . . ?
N3 C6 C7 C11 179.1(4) . . . . ?
C21 C6 C7 C1 178.7(4) . . . 2_675 ?
N3 C6 C7 C1 -1.1(6) . . . 2_675 ?
O4 S2 C8 C15 25.5(4) . . . . ?
O2 S2 C8 C15 158.1(3) . . . . ?
N1 S2 C8 C15 -91.0(4) . . . . ?
O4 S2 C8 C20 -156.9(3) . . . . ?
O2 S2 C8 C20 -24.3(4) . . . . ?
N1 S2 C8 C20 86.6(3) . . . . ?
O7 S3 C9 C46 8.7(4) . . . . ?
O10 S3 C9 C46 140.4(3) . . . . ?
N4 S3 C9 C46 -108.8(4) . . . . ?
O7 S3 C9 C40 -170.8(3) . . . . ?
O10 S3 C9 C40 -39.1(4) . . . . ?
N4 S3 C9 C40 71.7(4) . . . . ?
O9 S1 C10 C36 -142.5(3) . . . . ?
O8 S1 C10 C36 -11.1(4) . . . . ?
N3 S1 C10 C36 106.6(4) . . . . ?
O9 S1 C10 C23 35.8(4) . . . . ?
O8 S1 C10 C23 167.3(3) . . . . ?
N3 S1 C10 C23 -75.1(4) . . . . ?
C6 C7 C11 C22 0.8(6) . . . . ?
C1 C7 C11 C22 -178.9(4) 2_675 . . . ?
C6 C7 C11 C1 179.4(3) . . . . ?
C1 C7 C11 C1 -0.4(6) 2_675 . . . ?
O3 C1 C11 C22 -2.0(6) . . . . ?
C7 C1 C11 C22 178.9(4) 2_675 . . . ?
O3 C1 C11 C7 179.5(4) . . . . ?
C7 C1 C11 C7 0.4(7) 2_675 . . . ?
O6 S4 C14 C27 -13.2(4) . . . . ?
O5 S4 C14 C27 -146.2(3) . . . . ?
N2 S4 C14 C27 103.4(4) . . . . ?
O6 S4 C14 C31 167.0(3) . . . . ?
O5 S4 C14 C31 33.9(4) . . . . ?
N2 S4 C14 C31 -76.5(4) . . . . ?
C20 C8 C15 C29 -1.5(6) . . . . ?
S2 C8 C15 C29 176.1(3) . . . . ?
C78 C13 C16 N4 179.2(4) . . . . ?
C78 C13 C16 C77 -1.7(7) . . . . ?
S3 N4 C16 C13 31.4(6) . . . . ?
S3 N4 C16 C77 -147.7(3) . . . . ?
S2 N1 C18 C78 24.7(6) . . . . ?
S2 N1 C18 C2 -158.1(3) . . . . ?
C77 C2 C18 N1 -177.8(3) . . . . ?
C4 C2 C18 N1 0.6(6) . . . . ?
C77 C2 C18 C78 -0.6(6) . . . . ?
C4 C2 C18 C78 177.8(4) . . . . ?
C37 C17 C19 C32 -0.3(6) . . . . ?
C34 C17 C19 C32 177.1(4) . . . . ?
C37 C17 C19 C57 179.3(4) . . . . ?
C34 C17 C19 C57 -3.4(6) . . . . ?
C15 C8 C20 C42 -0.3(6) . . . . ?
S2 C8 C20 C42 -177.9(3) . . . . ?
C22 C5 C21 C6 0.2(7) . . . . ?
N3 C6 C21 C5 -179.7(4) . . . . ?
C7 C6 C21 C5 0.5(6) . . . . ?
S4 N2 C22 C5 -33.0(6) . . . . ?
S4 N2 C22 C11 148.0(3) . . . . ?
C21 C5 C22 N2 -179.5(4) . . . . ?
C21 C5 C22 C11 -0.5(6) . . . . ?
C7 C11 C22 N2 178.9(3) . . . . ?
C1 C11 C22 N2 0.4(6) . . . . ?
C7 C11 C22 C5 -0.1(6) . . . . ?
C1 C11 C22 C5 -178.6(4) . . . . ?
C36 C10 C23 C28 0.5(6) . . . . ?
S1 C10 C23 C28 -177.9(3) . . . . ?
C31 C14 C27 C24 0.6(6) . . . . ?
S4 C14 C27 C24 -179.2(3) . . . . ?
C33 C24 C27 C14 -0.7(7) . . . . ?
C10 C23 C28 C35 0.5(6) . . . . ?
C42 C25 C29 C15 1.6(6) . . . . ?
C44 C25 C29 C15 -179.7(4) . . . . ?
C8 C15 C29 C25 0.8(6) . . . . ?
C27 C14 C31 C59 -0.1(6) . . . . ?
S4 C14 C31 C59 179.8(3) . . . . ?
C17 C19 C32 C50 0.1(7) . . . . ?
C57 C19 C32 C50 -179.5(4) . . . . ?
C27 C24 C33 C59 0.3(6) . . . . ?
C27 C24 C33 C55 -179.0(4) . . . . ?
C23 C28 C35 C48 -1.9(6) . . . . ?
C23 C28 C35 C58 179.0(4) . . . . ?
C23 C10 C36 C48 -0.1(6) . . . . ?
S1 C10 C36 C48 178.2(3) . . . . ?
C19 C17 C37 C38 0.6(6) . . . . ?
C34 C17 C37 C38 -176.7(4) . . . . ?
C19 C17 C37 C52 179.8(4) . . . . ?
C34 C17 C37 C52 2.4(6) . . . . ?
C17 C37 C38 C50 -0.8(7) . . . . ?
C52 C37 C38 C50 -179.9(4) . . . . ?
C17 C37 C38 C61 179.6(4) . . . . ?
C52 C37 C38 C61 0.5(6) . . . . ?
C41 C26 C39 C46 -1.9(6) . . . . ?
C43 C26 C39 C46 179.2(4) . . . . ?
C46 C9 C40 C41 -0.4(6) . . . . ?
S3 C9 C40 C41 179.2(3) . . . . ?
C9 C40 C41 C26 -0.2(6) . . . . ?
C39 C26 C41 C40 1.3(6) . . . . ?
C43 C26 C41 C40 -179.8(4) . . . . ?
C8 C20 C42 C25 3.0(6) . . . . ?
C29 C25 C42 C20 -3.6(6) . . . . ?
C44 C25 C42 C20 177.7(4) . . . . ?
C39 C26 C43 C69 142.0(4) . . . . ?
C41 C26 C43 C69 -36.8(6) . . . . ?
C39 C26 C43 C70 18.8(6) . . . . ?
C41 C26 C43 C70 -160.1(4) . . . . ?
C39 C26 C43 C71 -100.5(5) . . . . ?
C41 C26 C43 C71 80.7(5) . . . . ?
C29 C25 C44 C54 -114.6(5) . . . . ?
C42 C25 C44 C54 64.0(5) . . . . ?
C29 C25 C44 C53 5.5(6) . . . . ?
C42 C25 C44 C53 -175.9(4) . . . . ?
C29 C25 C44 C60 125.1(4) . . . . ?
C42 C25 C44 C60 -56.3(5) . . . . ?
C47 C3 C45 C30 -0.4(6) . . . . ?
C62 C3 C45 C30 -178.1(4) . . . . ?
C47 C3 C45 C49 177.2(4) . . . . ?
C62 C3 C45 C49 -0.5(6) . . . . ?
C51 C30 C45 C3 -1.2(6) . . . . ?
C65 C30 C45 C3 178.8(4) . . . . ?
C51 C30 C45 C49 -178.8(4) . . . . ?
C65 C30 C45 C49 1.2(6) . . . . ?
C40 C9 C46 C39 -0.3(6) . . . . ?
S3 C9 C46 C39 -179.8(3) . . . . ?
C26 C39 C46 C9 1.5(7) . . . . ?
C45 C3 C47 C12 1.6(7) . . . . ?
C62 C3 C47 C12 179.3(4) . . . . ?
C45 C3 C47 C56 -177.6(4) . . . . ?
C62 C3 C47 C56 0.1(6) . . . . ?
C51 C12 C47 C3 -1.2(6) . . . . ?
C63 C12 C47 C3 -180.0(4) . . . . ?
C51 C12 C47 C56 178.0(4) . . . . ?
C63 C12 C47 C56 -0.7(6) . . . . ?
C10 C36 C48 C35 -1.3(7) . . . . ?
C28 C35 C48 C36 2.3(6) . . . . ?
C58 C35 C48 C36 -178.6(4) . . . . ?
C37 C38 C50 C32 0.6(7) . . . . ?
C61 C38 C50 C32 -179.8(4) . . . . ?
C37 C38 C50 C66 178.4(4) . . . . ?
C61 C38 C50 C66 -2.0(7) . . . . ?
C19 C32 C50 C38 -0.3(7) . . . . ?
C19 C32 C50 C66 -178.1(4) . . . . ?
C47 C12 C51 C30 -0.4(7) . . . . ?
C63 C12 C51 C30 178.4(4) . . . . ?
C45 C30 C51 C12 1.6(6) . . . . ?
C65 C30 C51 C12 -178.4(4) . . . . ?
C24 C33 C55 C79 -13.7(9) . . . . ?
C59 C33 C55 C79 167.1(7) . . . . ?
C24 C33 C55 C74 127.1(5) . . . . ?
C59 C33 C55 C74 -52.1(7) . . . . ?
C24 C33 C55 C75 -77.9(9) . . . . ?
C59 C33 C55 C75 102.9(9) . . . . ?
C24 C33 C55 C76 -132.5(5) . . . . ?
C59 C33 C55 C76 48.3(6) . . . . ?
C24 C33 C55 C72 32.8(7) . . . . ?
C59 C33 C55 C72 -146.4(6) . . . . ?
C48 C35 C58 C73 -119.2(5) . . . . ?
C28 C35 C58 C73 59.9(6) . . . . ?
C48 C35 C58 C68 3.1(6) . . . . ?
C28 C35 C58 C68 -177.8(4) . . . . ?
C48 C35 C58 C64 121.7(5) . . . . ?
C28 C35 C58 C64 -59.2(5) . . . . ?
C14 C31 C59 C33 -0.4(7) . . . . ?
C24 C33 C59 C31 0.3(6) . . . . ?
C55 C33 C59 C31 179.5(4) . . . . ?
C18 C2 C77 C16 -1.0(6) . . . . ?
C4 C2 C77 C16 -179.4(3) . . . . ?
C18 C2 C77 C4 -179.1(4) . . . 2_666 ?
C4 C2 C77 C4 2.5(6) . . . 2_666 ?
C13 C16 C77 C2 2.1(6) . . . . ?
N4 C16 C77 C2 -178.8(4) . . . . ?
C13 C16 C77 C4 -179.8(4) . . . 2_666 ?
N4 C16 C77 C4 -0.7(6) . . . 2_666 ?
C16 C13 C78 C18 0.2(7) . . . . ?
N1 C18 C78 C13 178.3(4) . . . . ?
C2 C18 C78 C13 1.0(6) . . . . ?

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


