# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_spiro111
_database_code_depnum_ccdc_archive 'CCDC 2012963'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_date             2019-11-27T17:09:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H27 N O2 S'
_chemical_formula_sum            'C27 H27 N O2 S'
_chemical_formula_weight         429.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1857(3)
_cell_length_b                   17.0238(5)
_cell_length_c                   19.6063(6)
_cell_angle_alpha                113.132(3)
_cell_angle_beta                 90.973(3)
_cell_angle_gamma                96.562(3)
_cell_volume                     2186.09(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    5930
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      73.95

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             912

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.84985
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_number            16912
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_full        69
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.952
_reflns_Friedel_coverage         0
_reflns_number_total             8462
_reflns_number_gt                6840
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²+0.5107P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8462
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.117
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0980(3) 0.81425(13) 0.76549(10) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.0921(3) 0.83533(14) 0.84186(11) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.100854 0.892744 0.874781 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0735(3) 0.77113(15) 0.86835(11) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.072016 0.78513 0.919195 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0567(3) 0.68522(14) 0.81875(12) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.040135 0.641679 0.836344 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0647(3) 0.66468(13) 0.74381(11) 0.0307(4) Uani 1 1 d . . . . .
H5 H 0.053892 0.606984 0.711421 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0887(3) 0.72855(12) 0.71453(10) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.1022(2) 0.70559(12) 0.63430(10) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.1004(2) 0.76796(12) 0.60208(10) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.0979(3) 0.85801(12) 0.64391(10) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.0867(3) 0.91563(12) 0.60950(11) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.0827(3) 0.88376(13) 0.53205(11) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.072507 0.921466 0.508793 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0932(3) 0.79838(12) 0.48897(10) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.1017(2) 0.73968(12) 0.52309(10) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.1147(3) 0.65280(12) 0.47826(10) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.1270(3) 0.59519(12) 0.51095(11) 0.0280(4) Uani 1 1 d . . . . .
H15 H 0.141596 0.53839 0.481639 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1179(3) 0.62092(12) 0.58723(11) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.122554 0.580145 0.607595 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1243(3) 0.62333(12) 0.39728(11) 0.0275(4) Uani 1 1 d . . . . .
C18 C 0.0945(3) 0.77002(13) 0.40789(11) 0.0303(4) Uani 1 1 d . . . . .
C19 C 0.1168(3) 0.65639(14) 0.28352(11) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.077893 0.704431 0.273594 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0206(4) 0.57933(18) 0.23677(13) 0.0470(6) Uani 1 1 d . . . . .
H20A H -0.026812 0.576262 0.186309 0.056 Uiso 1 1 calc R U . . .
H20B H 0.02753 0.527835 0.235471 0.056 Uiso 1 1 calc R U . . .
C21 C -0.2152(4) 0.5786(2) 0.26223(16) 0.0620(8) Uani 1 1 d . . . . .
H21A H -0.214009 0.573101 0.309118 0.093 Uiso 1 1 calc R U . . .
H21B H -0.295549 0.530842 0.226173 0.093 Uiso 1 1 calc R U . . .
H21C H -0.261148 0.631428 0.267776 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3187(3) 0.65365(17) 0.26392(13) 0.0428(5) Uani 1 1 d . . . . .
H22A H 0.364964 0.606402 0.271935 0.051 Uiso 1 1 calc R U . . .
H22B H 0.39324 0.706686 0.297069 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3457(3) 0.64246(15) 0.18405(12) 0.0364(5) Uani 1 1 d . . . . .
H23A H 0.287613 0.586349 0.150866 0.055 Uiso 1 1 calc R U . . .
H23B H 0.477495 0.648272 0.176646 0.055 Uiso 1 1 calc R U . . .
H23C H 0.289217 0.685702 0.174194 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0842(3) 1.01057(12) 0.65365(11) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.01553 1.018185 0.697502 0.036 Uiso 1 1 calc R U . . .
H24B H 0.017335 1.033647 0.623844 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2811(3) 1.06239(13) 0.67810(12) 0.0353(5) Uani 1 1 d . . . . .
H25 H 0.354881 1.032233 0.700153 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3820(4) 1.06866(18) 0.61271(17) 0.0567(7) Uani 1 1 d . . . . .
H26A H 0.312542 1.098425 0.590393 0.085 Uiso 1 1 calc R U . . .
H26B H 0.391808 1.011785 0.576661 0.085 Uiso 1 1 calc R U . . .
H26C H 0.505399 1.099735 0.629684 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2661(4) 1.15159(16) 0.73769(17) 0.0556(7) Uani 1 1 d . . . . .
H27A H 0.388831 1.184191 0.751855 0.083 Uiso 1 1 calc R U . . .
H27B H 0.213001 1.145784 0.780334 0.083 Uiso 1 1 calc R U . . .
H27C H 0.187025 1.1809 0.718352 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3966(3) 0.20051(13) 0.40329(10) 0.0275(4) Uani 1 1 d . . . . .
C29 C 0.3958(3) 0.18437(15) 0.46810(12) 0.0333(4) Uani 1 1 d . . . . .
H29 H 0.394072 0.128325 0.464908 0.04 Uiso 1 1 calc R U . . .
C30 C 0.3975(3) 0.25172(16) 0.53673(12) 0.0370(5) Uani 1 1 d . . . . .
H30 H 0.396237 0.241125 0.579786 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4010(3) 0.33497(15) 0.54109(12) 0.0383(5) Uani 1 1 d . . . . .
H31 H 0.402909 0.380508 0.587202 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4016(3) 0.35062(14) 0.47706(11) 0.0335(4) Uani 1 1 d . . . . .
H32 H 0.402969 0.406938 0.481006 0.04 Uiso 1 1 calc R U . . .
C33 C 0.4003(3) 0.28377(13) 0.40583(10) 0.0264(4) Uani 1 1 d . . . . .
C34 C 0.4041(2) 0.30248(12) 0.33837(10) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.4075(2) 0.23544(12) 0.26560(10) 0.0238(4) Uani 1 1 d . . . . .
C36 C 0.4061(2) 0.14641(12) 0.25089(10) 0.0247(4) Uani 1 1 d . . . . .
C37 C 0.4156(3) 0.08403(12) 0.17909(11) 0.0266(4) Uani 1 1 d . . . . .
C38 C 0.4235(3) 0.11056(13) 0.11993(11) 0.0283(4) Uani 1 1 d . . . . .
H38 H 0.43179 0.069816 0.072071 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4194(3) 0.19521(12) 0.13056(10) 0.0259(4) Uani 1 1 d . . . . .
C40 C 0.4128(2) 0.25841(12) 0.20295(10) 0.0239(4) Uani 1 1 d . . . . .
C41 C 0.4089(3) 0.34493(12) 0.21259(10) 0.0250(4) Uani 1 1 d . . . . .
C42 C 0.4050(3) 0.40748(12) 0.28247(11) 0.0295(4) Uani 1 1 d . . . . .
H42 H 0.402941 0.464429 0.288752 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4042(3) 0.38633(13) 0.34395(11) 0.0301(4) Uani 1 1 d . . . . .
H43 H 0.403612 0.430162 0.390884 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3970(3) 0.36831(13) 0.14792(11) 0.0281(4) Uani 1 1 d . . . . .
C45 C 0.4236(3) 0.21799(13) 0.06524(11) 0.0304(4) Uani 1 1 d . . . . .
C46 C 0.4003(3) 0.32611(14) 0.01144(11) 0.0313(4) Uani 1 1 d . . . . .
H46 H 0.427736 0.275199 -0.030996 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5480(3) 0.39976(15) 0.01572(13) 0.0371(5) Uani 1 1 d . . . . .
H47A H 0.550369 0.40261 -0.032715 0.045 Uiso 1 1 calc R U . . .
H47B H 0.511575 0.45347 0.05054 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7434(3) 0.39169(19) 0.03949(16) 0.0499(6) Uani 1 1 d . . . . .
H48A H 0.748203 0.399544 0.090761 0.075 Uiso 1 1 calc R U . . .
H48B H 0.831707 0.434838 0.033395 0.075 Uiso 1 1 calc R U . . .
H48C H 0.77454 0.335544 0.009438 0.075 Uiso 1 1 calc R U . . .
C49 C 0.2001(3) 0.33854(16) -0.00396(13) 0.0398(5) Uani 1 1 d . . . . .
H49A H 0.167892 0.389171 0.036529 0.048 Uiso 1 1 calc R U . . .
H49B H 0.11568 0.289224 -0.005159 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1701(3) 0.34908(16) -0.07694(13) 0.0396(5) Uani 1 1 d . . . . .
H50A H 0.242979 0.40127 -0.074165 0.059 Uiso 1 1 calc R U . . .
H50B H 0.039483 0.35176 -0.085593 0.059 Uiso 1 1 calc R U . . .
H50C H 0.208778 0.30084 -0.117002 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4174(3) -0.00994(13) 0.16353(11) 0.0302(4) Uani 1 1 d . . . . .
H51A H 0.487159 -0.014244 0.204445 0.036 Uiso 1 1 calc R U . . .
H51B H 0.483524 -0.035912 0.119051 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2218(3) -0.06163(14) 0.15288(13) 0.0372(5) Uani 1 1 d . . . . .
H52 H 0.148573 -0.029877 0.194179 0.045 Uiso 1 1 calc R U . . .
C53 C 0.1193(4) -0.07219(18) 0.08061(17) 0.0569(7) Uani 1 1 d . . . . .
H53A H 0.189163 -0.103099 0.039416 0.085 Uiso 1 1 calc R U . . .
H53B H 0.107294 -0.016423 0.081005 0.085 Uiso 1 1 calc R U . . .
H53C H -0.003257 -0.103693 0.075829 0.085 Uiso 1 1 calc R U . . .
C54 C 0.2398(4) -0.14874(16) 0.1554(2) 0.0585(7) Uani 1 1 d . . . . .
H54A H 0.11769 -0.181536 0.1475 0.088 Uiso 1 1 calc R U . . .
H54B H 0.295271 -0.140187 0.20313 0.088 Uiso 1 1 calc R U . . .
H54C H 0.317955 -0.179386 0.117264 0.088 Uiso 1 1 calc R U . . .
N1 N 0.1062(2) 0.68273(10) 0.36572(9) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.4108(2) 0.30407(11) 0.07770(9) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.1452(2) 0.54889(9) 0.35852(8) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.0871(3) 0.82034(11) 0.37778(9) 0.0475(4) Uani 1 1 d . . . . .
O3 O 0.3744(2) 0.44088(9) 0.15500(8) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.4335(3) 0.16438(10) 0.00267(8) 0.0475(4) Uani 1 1 d . . . . .
S1 S 0.11590(7) 0.90266(3) 0.74067(2) 0.02793(12) Uani 1 1 d . . . . .
S2 S 0.39226(7) 0.10820(3) 0.32156(3) 0.02938(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.399(3) . ?
C1 C6 1.400(3) . ?
C1 S1 1.7469(19) . ?
C2 C3 1.377(3) . ?
C2 H2 0.93 . ?
C3 C4 1.392(3) . ?
C3 H3 0.93 . ?
C4 C5 1.374(3) . ?
C4 H4 0.93 . ?
C5 C6 1.412(3) . ?
C5 H5 0.93 . ?
C6 C7 1.472(3) . ?
C7 C16 1.392(3) . ?
C7 C8 1.434(3) . ?
C8 C9 1.429(3) . ?
C8 C13 1.430(3) . ?
C9 C10 1.400(3) . ?
C9 S1 1.7407(19) . ?
C10 C11 1.396(3) . ?
C10 C24 1.507(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.93 . ?
C12 C13 1.410(3) . ?
C12 C18 1.469(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.376(3) . ?
C14 C17 1.471(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O1 1.223(3) . ?
C17 N1 1.393(3) . ?
C18 O2 1.222(3) . ?
C18 N1 1.401(3) . ?
C19 N1 1.499(2) . ?
C19 C20 1.505(3) . ?
C19 C22 1.509(3) . ?
C19 H19 0.98 . ?
C20 C21 1.493(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C25 1.539(3) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.517(4) . ?
C25 C27 1.526(3) . ?
C25 H25 0.98 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C33 1.396(3) . ?
C28 C29 1.401(3) . ?
C28 S2 1.746(2) . ?
C29 C30 1.382(3) . ?
C29 H29 0.93 . ?
C30 C31 1.383(4) . ?
C30 H30 0.93 . ?
C31 C32 1.382(3) . ?
C31 H31 0.93 . ?
C32 C33 1.412(3) . ?
C32 H32 0.93 . ?
C33 C34 1.477(3) . ?
C34 C43 1.388(3) . ?
C34 C35 1.438(3) . ?
C35 C36 1.426(3) . ?
C35 C40 1.428(3) . ?
C36 C37 1.400(3) . ?
C36 S2 1.7469(18) . ?
C37 C38 1.400(3) . ?
C37 C51 1.508(3) . ?
C38 C39 1.376(3) . ?
C38 H38 0.93 . ?
C39 C40 1.410(3) . ?
C39 C45 1.477(3) . ?
C40 C41 1.413(3) . ?
C41 C42 1.369(3) . ?
C41 C44 1.474(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 O3 1.218(3) . ?
C44 N2 1.396(3) . ?
C45 O4 1.217(3) . ?
C45 N2 1.402(3) . ?
C46 N2 1.490(2) . ?
C46 C49 1.520(3) . ?
C46 C47 1.522(3) . ?
C46 H46 0.98 . ?
C47 C48 1.510(3) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 C50 1.525(3) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.535(3) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C53 1.522(4) . ?
C52 C54 1.523(3) . ?
C52 H52 0.98 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.42(18) . . ?
C2 C1 S1 114.47(15) . . ?
C6 C1 S1 124.10(15) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 119.76(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.07(19) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.96(19) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C1 C6 C5 116.66(17) . . ?
C1 C6 C7 122.03(17) . . ?
C5 C6 C7 121.31(18) . . ?
C16 C7 C8 117.98(17) . . ?
C16 C7 C6 119.82(17) . . ?
C8 C7 C6 122.20(17) . . ?
C9 C8 C13 116.87(17) . . ?
C9 C8 C7 124.22(17) . . ?
C13 C8 C7 118.90(17) . . ?
C10 C9 C8 121.96(17) . . ?
C10 C9 S1 116.25(14) . . ?
C8 C9 S1 121.75(14) . . ?
C11 C10 C9 118.48(17) . . ?
C11 C10 C24 119.57(17) . . ?
C9 C10 C24 121.92(17) . . ?
C12 C11 C10 122.18(18) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.69(18) . . ?
C11 C12 C18 119.16(18) . . ?
C13 C12 C18 121.15(18) . . ?
C14 C13 C12 118.93(17) . . ?
C14 C13 C8 120.35(17) . . ?
C12 C13 C8 120.70(17) . . ?
C15 C14 C13 119.54(17) . . ?
C15 C14 C17 119.31(17) . . ?
C13 C14 C17 121.08(17) . . ?
C14 C15 C16 120.73(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C7 122.32(18) . . ?
C15 C16 H16 118.8 . . ?
C7 C16 H16 118.8 . . ?
O1 C17 N1 120.82(18) . . ?
O1 C17 C14 121.35(18) . . ?
N1 C17 C14 117.82(17) . . ?
O2 C18 N1 120.66(18) . . ?
O2 C18 C12 121.66(19) . . ?
N1 C18 C12 117.68(17) . . ?
N1 C19 C20 114.44(17) . . ?
N1 C19 C22 109.86(17) . . ?
C20 C19 C22 116.3(2) . . ?
N1 C19 H19 105 . . ?
C20 C19 H19 105 . . ?
C22 C19 H19 105 . . ?
C21 C20 C19 115.5(2) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 C23 113.32(19) . . ?
C19 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 C25 113.67(17) . . ?
C10 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C10 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C27 111.2(2) . . ?
C26 C25 C24 111.71(19) . . ?
C27 C25 C24 109.8(2) . . ?
C26 C25 H25 108 . . ?
C27 C25 H25 108 . . ?
C24 C25 H25 108 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.68(19) . . ?
C33 C28 S2 124.35(15) . . ?
C29 C28 S2 113.97(16) . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 119.69(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 122.1(2) . . ?
C31 C32 H32 119 . . ?
C33 C32 H32 119 . . ?
C28 C33 C32 116.43(18) . . ?
C28 C33 C34 122.63(18) . . ?
C32 C33 C34 120.93(18) . . ?
C43 C34 C35 118.10(17) . . ?
C43 C34 C33 120.27(18) . . ?
C35 C34 C33 121.63(17) . . ?
C36 C35 C40 116.82(17) . . ?
C36 C35 C34 124.63(17) . . ?
C40 C35 C34 118.55(17) . . ?
C37 C36 C35 122.33(17) . . ?
C37 C36 S2 115.67(14) . . ?
C35 C36 S2 122.01(14) . . ?
C36 C37 C38 118.29(17) . . ?
C36 C37 C51 122.43(17) . . ?
C38 C37 C51 119.28(18) . . ?
C39 C38 C37 121.90(18) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.93(17) . . ?
C38 C39 C45 118.83(18) . . ?
C40 C39 C45 121.24(17) . . ?
C39 C40 C41 118.98(17) . . ?
C39 C40 C35 120.70(17) . . ?
C41 C40 C35 120.32(17) . . ?
C42 C41 C40 119.93(17) . . ?
C42 C41 C44 119.11(17) . . ?
C40 C41 C44 120.86(17) . . ?
C41 C42 C43 120.32(18) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C34 122.75(18) . . ?
C42 C43 H43 118.6 . . ?
C34 C43 H43 118.6 . . ?
O3 C44 N2 120.74(17) . . ?
O3 C44 C41 121.54(18) . . ?
N2 C44 C41 117.72(17) . . ?
O4 C45 N2 120.80(18) . . ?
O4 C45 C39 121.88(18) . . ?
N2 C45 C39 117.31(17) . . ?
N2 C46 C49 109.74(17) . . ?
N2 C46 C47 113.30(17) . . ?
C49 C46 C47 114.45(18) . . ?
N2 C46 H46 106.2 . . ?
C49 C46 H46 106.2 . . ?
C47 C46 H46 106.2 . . ?
C48 C47 C46 114.07(19) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 C50 113.37(19) . . ?
C46 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C46 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C51 C52 114.34(17) . . ?
C37 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C37 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C54 111.2(2) . . ?
C53 C52 C51 111.2(2) . . ?
C54 C52 C51 109.60(19) . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C51 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 N1 C18 123.14(16) . . ?
C17 N1 C19 120.06(16) . . ?
C18 N1 C19 116.56(16) . . ?
C44 N2 C45 123.55(16) . . ?
C44 N2 C46 118.81(16) . . ?
C45 N2 C46 117.54(16) . . ?
C9 S1 C1 104.77(9) . . ?
C28 S2 C36 104.65(9) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2012966'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_date             2019-10-02T12:01:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H36 N2 O8 S2, C H Cl3'
_chemical_formula_sum            'C47 H37 Cl3 N2 O8 S2'
_chemical_formula_weight         928.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6018(7)
_cell_length_b                   13.9495(8)
_cell_length_c                   15.1107(9)
_cell_angle_alpha                85.675(5)
_cell_angle_beta                 86.516(5)
_cell_angle_gamma                74.883(5)
_cell_volume                     2149.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    3481
_cell_measurement_theta_min      3.238
_cell_measurement_theta_max      71.683

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.023
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             960

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85879
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_number            15603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         72.146
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.946
_reflns_Friedel_coverage         0
_reflns_number_total             8018
_reflns_number_gt                5929
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+3.4115P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8018
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2057
_refine_ls_wR_factor_gt          0.192
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3030(4) 0.9459(3) 0.4907(3) 0.0345(9) Uani 1 1 d . . . . .
C2 C 0.4013(4) 0.9298(3) 0.5512(3) 0.0376(9) Uani 1 1 d . . . . .
H2 H 0.470206 0.872736 0.549521 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3973(4) 0.9977(3) 0.6134(3) 0.0396(10) Uani 1 1 d . . . . .
H3 H 0.462237 0.986937 0.654423 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2939(5) 1.0826(3) 0.6136(3) 0.0408(10) Uani 1 1 d . . . . .
H4 H 0.290113 1.129441 0.655036 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1974(5) 1.0987(3) 0.5537(3) 0.0397(10) Uani 1 1 d . . . . .
H5 H 0.129832 1.156565 0.555542 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1966(4) 1.0308(3) 0.4894(3) 0.0347(9) Uani 1 1 d . . . . .
C7 C 0.0921(4) 1.0488(3) 0.4250(3) 0.0335(9) Uani 1 1 d . . . . .
C8 C 0.0936(4) 0.9817(3) 0.3571(3) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.1891(4) 0.8901(3) 0.3468(3) 0.0314(8) Uani 1 1 d . . . . .
C10 C 0.1864(4) 0.8290(3) 0.2793(3) 0.0356(9) Uani 1 1 d . . . . .
C11 C 0.0905(4) 0.8588(3) 0.2160(3) 0.0381(10) Uani 1 1 d . . . . .
H11 H 0.091431 0.819366 0.168921 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0056(4) 0.9468(3) 0.2234(3) 0.0362(9) Uani 1 1 d . . . . .
C13 C -0.0067(4) 1.0068(3) 0.2942(3) 0.0334(9) Uani 1 1 d . . . . .
C14 C -0.1110(4) 1.0929(3) 0.3015(3) 0.0328(9) Uani 1 1 d . . . . .
C15 C -0.1127(4) 1.1539(3) 0.3692(3) 0.0339(9) Uani 1 1 d . . . . .
H15 H -0.182003 1.210034 0.37555 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0120(4) 1.1325(3) 0.4284(3) 0.0357(9) Uani 1 1 d . . . . .
H16 H -0.014769 1.176444 0.472258 0.043 Uiso 1 1 calc R U . . .
C17 C -0.2197(4) 1.1167(3) 0.2403(3) 0.0343(9) Uani 1 1 d . . . . .
C18 C -0.1032(5) 0.9756(3) 0.1531(3) 0.0417(10) Uani 1 1 d . . . . .
C19 C -0.3013(5) 1.0960(4) 0.0935(4) 0.0525(13) Uani 1 1 d . . . . .
H19A H -0.370421 1.150062 0.117644 0.063 Uiso 0.544(11) 1 calc R U P A 1
H19B H -0.266745 1.05198 0.045209 0.063 Uiso 0.456(11) 1 calc R U P A 2
C20A C -0.2416(11) 1.1408(7) 0.0161(6) 0.059(3) Uani 0.544(11) 1 d . . P A 1
H20A H -0.309481 1.170239 -0.02537 0.071 Uiso 0.544(11) 1 calc R U P A 1
H20B H -0.17871 1.087942 -0.013213 0.071 Uiso 0.544(11) 1 calc R U P A 1
C20B C -0.2938(12) 1.2053(9) 0.0529(8) 0.057(4) Uani 0.456(11) 1 d . . P A 2
H20C H -0.340179 1.219211 -0.001925 0.068 Uiso 0.456(11) 1 calc R U P A 2
H20D H -0.340799 1.25359 0.094105 0.068 Uiso 0.456(11) 1 calc R U P A 2
C21 C -0.1716(9) 1.2213(5) 0.0351(5) 0.084(2) Uani 1 1 d . . . . .
H21A H -0.235258 1.279834 0.053251 0.126 Uiso 0.544(11) 1 calc R U P A 1
H21B H -0.124493 1.23759 -0.017718 0.126 Uiso 0.544(11) 1 calc R U P A 1
H21C H -0.111564 1.196287 0.081626 0.126 Uiso 0.544(11) 1 calc R U P A 1
H21D H -0.133802 1.227706 0.089829 0.126 Uiso 0.456(11) 1 calc R U P A 2
H21E H -0.179173 1.281207 -0.002148 0.126 Uiso 0.456(11) 1 calc R U P A 2
H21F H -0.116577 1.166094 0.005331 0.126 Uiso 0.456(11) 1 calc R U P A 2
C22A C -0.3695(9) 1.0176(8) 0.0690(7) 0.054(3) Uani 0.544(11) 1 d . . P A 1
H22A H -0.436014 1.048793 0.027047 0.065 Uiso 0.544(11) 1 calc R U P A 1
H22B H -0.305614 0.965859 0.039086 0.065 Uiso 0.544(11) 1 calc R U P A 1
C22B C -0.4295(11) 1.0805(9) 0.1163(10) 0.059(4) Uani 0.456(11) 1 d . . P A 2
H22C H -0.484492 1.103835 0.065955 0.071 Uiso 0.456(11) 1 calc R U P A 2
H22D H -0.468215 1.120719 0.165432 0.071 Uiso 0.456(11) 1 calc R U P A 2
C23 C -0.4293(8) 0.9722(5) 0.1419(5) 0.080(2) Uani 1 1 d . . . . .
H23A H -0.362987 0.933107 0.179821 0.12 Uiso 0.544(11) 1 calc R U P A 1
H23B H -0.477457 0.930119 0.119981 0.12 Uiso 0.544(11) 1 calc R U P A 1
H23C H -0.487766 1.022893 0.175079 0.12 Uiso 0.544(11) 1 calc R U P A 1
H23D H -0.422681 0.936658 0.089163 0.12 Uiso 0.456(11) 1 calc R U P A 2
H23E H -0.50903 0.970184 0.17486 0.12 Uiso 0.456(11) 1 calc R U P A 2
H23F H -0.356149 0.941885 0.177907 0.12 Uiso 0.456(11) 1 calc R U P A 2
C24 C 0.2268(4) 0.5359(3) 0.4579(3) 0.0354(9) Uani 1 1 d . . . . .
C25 C 0.1483(4) 0.5322(3) 0.5343(3) 0.0429(10) Uani 1 1 d . . . . .
H25 H 0.067413 0.577966 0.540332 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1907(5) 0.4605(4) 0.6011(3) 0.0477(11) Uani 1 1 d . . . . .
H26 H 0.138695 0.457025 0.652464 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3133(5) 0.3929(4) 0.5909(3) 0.0453(11) Uani 1 1 d . . . . .
H27 H 0.341965 0.343041 0.635054 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3916(4) 0.3997(3) 0.5159(3) 0.0416(10) Uani 1 1 d . . . . .
H28 H 0.474879 0.356736 0.512223 0.05 Uiso 1 1 calc R U . . .
C29 C 0.3501(4) 0.4693(3) 0.4449(3) 0.0362(9) Uani 1 1 d . . . . .
C30 C 0.4332(4) 0.4750(3) 0.3640(3) 0.0344(9) Uani 1 1 d . . . . .
C31 C 0.4108(4) 0.5636(3) 0.3051(3) 0.0337(9) Uani 1 1 d . . . . .
C32 C 0.2999(4) 0.6457(3) 0.3133(3) 0.0321(8) Uani 1 1 d . . . . .
C33 C 0.2925(4) 0.7356(3) 0.2658(3) 0.0332(9) Uani 1 1 d . . . . .
C34 C 0.3897(4) 0.7418(3) 0.2001(3) 0.0343(9) Uani 1 1 d . . . . .
H34 H 0.385094 0.801737 0.167466 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4920(4) 0.6603(3) 0.1832(3) 0.0339(9) Uani 1 1 d . . . . .
C36 C 0.5054(4) 0.5714(3) 0.2372(3) 0.0309(8) Uani 1 1 d . . . . .
C37 C 0.6159(4) 0.4916(3) 0.2213(3) 0.0355(9) Uani 1 1 d . . . . .
C38 C 0.6299(4) 0.4050(3) 0.2752(3) 0.0439(11) Uani 1 1 d . . . . .
H38 H 0.7001 0.350655 0.264287 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5411(5) 0.3978(3) 0.3454(3) 0.0431(11) Uani 1 1 d . . . . .
H39 H 0.554768 0.338979 0.381058 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5872(4) 0.6700(3) 0.1092(3) 0.0370(9) Uani 1 1 d . . . . .
C41 C 0.7138(4) 0.4994(3) 0.1508(3) 0.0392(10) Uani 1 1 d . . . . .
C42 C 0.7943(5) 0.5977(4) 0.0257(3) 0.0461(11) Uani 1 1 d . . . . .
H42A H 0.863049 0.535231 0.029515 0.055 Uiso 0.578(10) 1 calc R U P B 3
H42B H 0.759532 0.662558 -0.005648 0.055 Uiso 0.422(10) 1 calc R U P B 4
C43A C 0.7428(9) 0.6063(8) -0.0647(6) 0.057(3) Uani 0.578(10) 1 d . . P B 3
H43A H 0.813114 0.607588 -0.108546 0.068 Uiso 0.578(10) 1 calc R U P B 3
H43B H 0.676273 0.66858 -0.072307 0.068 Uiso 0.578(10) 1 calc R U P B 3
C43B C 0.8108(13) 0.5188(10) -0.0464(8) 0.055(4) Uani 0.422(10) 1 d . . P B 4
H43C H 0.867483 0.534297 -0.095176 0.066 Uiso 0.422(10) 1 calc R U P B 4
H43D H 0.8523 0.45333 -0.020345 0.066 Uiso 0.422(10) 1 calc R U P B 4
C44 C 0.6818(8) 0.5173(7) -0.0817(5) 0.097(3) Uani 1 1 d . . . . .
H44A H 0.713996 0.462542 -0.039581 0.145 Uiso 0.578(10) 1 calc R U P B 3
H44B H 0.706321 0.49648 -0.140837 0.145 Uiso 0.578(10) 1 calc R U P B 3
H44C H 0.588264 0.538884 -0.074993 0.145 Uiso 0.578(10) 1 calc R U P B 3
H44D H 0.630379 0.492314 -0.035537 0.145 Uiso 0.422(10) 1 calc R U P B 4
H44E H 0.696766 0.474983 -0.130591 0.145 Uiso 0.422(10) 1 calc R U P B 4
H44F H 0.636002 0.583525 -0.101523 0.145 Uiso 0.422(10) 1 calc R U P B 4
C45A C 0.8591(10) 0.6801(8) 0.0455(7) 0.063(3) Uani 0.578(10) 1 d . . P B 3
H45A H 0.933945 0.676579 0.004493 0.076 Uiso 0.578(10) 1 calc R U P B 3
H45B H 0.797382 0.743906 0.03315 0.076 Uiso 0.578(10) 1 calc R U P B 3
C45B C 0.9238(12) 0.6022(9) 0.0601(9) 0.052(3) Uani 0.422(10) 1 d . . P B 4
H45C H 0.977311 0.622275 0.011499 0.062 Uiso 0.422(10) 1 calc R U P B 4
H45D H 0.969799 0.536569 0.083552 0.062 Uiso 0.422(10) 1 calc R U P B 4
C46 C 0.9028(8) 0.6780(6) 0.1351(5) 0.084(2) Uani 1 1 d . . . . .
H46A H 0.828247 0.696996 0.175363 0.126 Uiso 0.578(10) 1 calc R U P B 3
H46B H 0.956457 0.72357 0.136863 0.126 Uiso 0.578(10) 1 calc R U P B 3
H46C H 0.952614 0.611953 0.15233 0.126 Uiso 0.578(10) 1 calc R U P B 3
H46D H 0.853531 0.742237 0.112819 0.126 Uiso 0.422(10) 1 calc R U P B 4
H46E H 0.986233 0.682646 0.153049 0.126 Uiso 0.422(10) 1 calc R U P B 4
H46F H 0.855899 0.65525 0.185235 0.126 Uiso 0.422(10) 1 calc R U P B 4
N1 N -0.2065(4) 1.0592(2) 0.1661(3) 0.0395(8) Uani 1 1 d . . . . .
N2 N 0.6942(4) 0.5884(3) 0.0972(2) 0.0374(8) Uani 1 1 d . . . . .
O1 O 0.3075(3) 0.7626(2) 0.4715(2) 0.0386(7) Uani 1 1 d . . . . .
O2 O 0.4420(3) 0.8410(2) 0.3664(2) 0.0421(7) Uani 1 1 d . . . . .
O3 O -0.3159(3) 1.1850(2) 0.2523(2) 0.0400(7) Uani 1 1 d . . . . .
O4 O -0.0937(4) 0.9288(3) 0.0882(2) 0.0581(10) Uani 1 1 d . . . . .
O5 O 0.1129(3) 0.5629(2) 0.3076(2) 0.0419(7) Uani 1 1 d . . . . .
O6 O 0.0695(3) 0.7047(2) 0.4017(2) 0.0421(7) Uani 1 1 d . . . . .
O7 O 0.5734(4) 0.7453(2) 0.0615(2) 0.0548(9) Uani 1 1 d . . . . .
O8 O 0.8104(3) 0.4309(2) 0.1382(2) 0.0522(9) Uani 1 1 d . . . . .
S1 S 0.32176(9) 0.85010(7) 0.41871(7) 0.0331(2) Uani 1 1 d . . . . .
S2 S 0.16010(10) 0.61813(7) 0.36895(7) 0.0344(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.391(6) . ?
C1 C6 1.406(6) . ?
C1 S1 1.750(4) . ?
C2 C3 1.375(6) . ?
C2 H2 0.93 . ?
C3 C4 1.389(6) . ?
C3 H3 0.93 . ?
C4 C5 1.371(6) . ?
C4 H4 0.93 . ?
C5 C6 1.409(6) . ?
C5 H5 0.93 . ?
C6 C7 1.479(6) . ?
C7 C16 1.383(6) . ?
C7 C8 1.436(6) . ?
C8 C9 1.420(5) . ?
C8 C13 1.427(6) . ?
C9 C10 1.384(6) . ?
C9 S1 1.776(4) . ?
C10 C11 1.399(6) . ?
C10 C33 1.501(5) . ?
C11 C12 1.382(6) . ?
C11 H11 0.93 . ?
C12 C13 1.406(6) . ?
C12 C18 1.488(6) . ?
C13 C14 1.410(5) . ?
C14 C15 1.375(6) . ?
C14 C17 1.476(6) . ?
C15 C16 1.393(6) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O3 1.215(5) . ?
C17 N1 1.407(6) . ?
C18 O4 1.204(6) . ?
C18 N1 1.393(5) . ?
C19 C22B 1.448(14) . ?
C19 C20A 1.472(12) . ?
C19 N1 1.503(6) . ?
C19 C22A 1.536(11) . ?
C19 C20B 1.621(14) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C20A C21 1.551(14) . ?
C20A H20A 0.97 . ?
C20A H20B 0.97 . ?
C20B C21 1.378(15) . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C21 H21D 0.96 . ?
C21 H21E 0.96 . ?
C21 H21F 0.96 . ?
C22A C23 1.428(13) . ?
C22A H22A 0.97 . ?
C22A H22B 0.97 . ?
C22B C23 1.531(14) . ?
C22B H22C 0.97 . ?
C22B H22D 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C23 H23D 0.96 . ?
C23 H23E 0.96 . ?
C23 H23F 0.96 . ?
C24 C25 1.388(7) . ?
C24 C29 1.404(6) . ?
C24 S2 1.756(4) . ?
C25 C26 1.374(7) . ?
C25 H25 0.93 . ?
C26 C27 1.401(7) . ?
C26 H26 0.93 . ?
C27 C28 1.376(7) . ?
C27 H27 0.93 . ?
C28 C29 1.402(6) . ?
C28 H28 0.93 . ?
C29 C30 1.473(6) . ?
C30 C39 1.383(6) . ?
C30 C31 1.443(6) . ?
C31 C36 1.408(6) . ?
C31 C32 1.418(5) . ?
C32 C33 1.384(6) . ?
C32 S2 1.774(4) . ?
C33 C34 1.402(6) . ?
C34 C35 1.379(5) . ?
C34 H34 0.93 . ?
C35 C36 1.413(6) . ?
C35 C40 1.482(6) . ?
C36 C37 1.413(5) . ?
C37 C38 1.384(6) . ?
C37 C41 1.460(6) . ?
C38 C39 1.390(7) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 O7 1.209(5) . ?
C40 N2 1.396(5) . ?
C41 O8 1.222(5) . ?
C41 N2 1.406(6) . ?
C42 C43A 1.487(11) . ?
C42 N2 1.491(6) . ?
C42 C45B 1.514(13) . ?
C42 C45A 1.540(12) . ?
C42 C43B 1.577(13) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C43A C44 1.585(13) . ?
C43A H43A 0.97 . ?
C43A H43B 0.97 . ?
C43B C44 1.503(15) . ?
C43B H43C 0.97 . ?
C43B H43D 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C44 H44D 0.96 . ?
C44 H44E 0.96 . ?
C44 H44F 0.96 . ?
C45A C46 1.453(13) . ?
C45A H45A 0.97 . ?
C45A H45B 0.97 . ?
C45B C46 1.575(14) . ?
C45B H45C 0.97 . ?
C45B H45D 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C46 H46D 0.96 . ?
C46 H46E 0.96 . ?
C46 H46F 0.96 . ?
O1 S1 1.443(3) . ?
O2 S1 1.441(3) . ?
O5 S2 1.439(3) . ?
O6 S2 1.433(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 122.6(4) . . ?
C2 C1 S1 114.1(3) . . ?
C6 C1 S1 123.3(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 115.0(4) . . ?
C1 C6 C7 123.0(4) . . ?
C5 C6 C7 122.1(4) . . ?
C16 C7 C8 117.5(4) . . ?
C16 C7 C6 120.3(4) . . ?
C8 C7 C6 122.2(4) . . ?
C9 C8 C13 116.1(4) . . ?
C9 C8 C7 124.9(4) . . ?
C13 C8 C7 119.0(3) . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 S1 116.6(3) . . ?
C8 C9 S1 121.2(3) . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 C33 121.6(4) . . ?
C11 C10 C33 118.1(4) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 C18 117.7(4) . . ?
C13 C12 C18 122.3(4) . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 C8 121.4(3) . . ?
C14 C13 C8 120.9(4) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C17 119.7(4) . . ?
C13 C14 C17 121.5(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C7 C16 C15 122.9(4) . . ?
C7 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
O3 C17 N1 121.1(4) . . ?
O3 C17 C14 121.3(4) . . ?
N1 C17 C14 117.6(3) . . ?
O4 C18 N1 121.5(4) . . ?
O4 C18 C12 121.7(4) . . ?
N1 C18 C12 116.8(4) . . ?
C22B C19 N1 113.1(7) . . ?
C20A C19 N1 111.8(6) . . ?
C20A C19 C22A 113.2(7) . . ?
N1 C19 C22A 113.2(5) . . ?
C22B C19 C20B 117.7(7) . . ?
N1 C19 C20B 110.9(5) . . ?
C20A C19 H19A 106 . . ?
N1 C19 H19A 106 . . ?
C22A C19 H19A 106 . . ?
C22B C19 H19B 104.5 . . ?
N1 C19 H19B 104.5 . . ?
C20B C19 H19B 104.5 . . ?
C19 C20A C21 116.4(7) . . ?
C19 C20A H20A 108.2 . . ?
C21 C20A H20A 108.2 . . ?
C19 C20A H20B 108.2 . . ?
C21 C20A H20B 108.2 . . ?
H20A C20A H20B 107.3 . . ?
C21 C20B C19 117.7(8) . . ?
C21 C20B H20C 107.9 . . ?
C19 C20B H20C 107.9 . . ?
C21 C20B H20D 107.9 . . ?
C19 C20B H20D 107.9 . . ?
H20C C20B H20D 107.2 . . ?
C20A C21 H21A 109.5 . . ?
C20A C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20A C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20B C21 H21D 109.5 . . ?
C20B C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C20B C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C23 C22A C19 115.3(8) . . ?
C23 C22A H22A 108.5 . . ?
C19 C22A H22A 108.5 . . ?
C23 C22A H22B 108.5 . . ?
C19 C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C19 C22B C23 114.4(8) . . ?
C19 C22B H22C 108.7 . . ?
C23 C22B H22C 108.7 . . ?
C19 C22B H22D 108.7 . . ?
C23 C22B H22D 108.7 . . ?
H22C C22B H22D 107.6 . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C25 C24 C29 123.0(4) . . ?
C25 C24 S2 117.9(3) . . ?
C29 C24 S2 118.7(3) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.2(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 115.5(4) . . ?
C28 C29 C30 122.0(4) . . ?
C24 C29 C30 122.4(4) . . ?
C39 C30 C31 117.8(4) . . ?
C39 C30 C29 120.7(4) . . ?
C31 C30 C29 121.4(3) . . ?
C36 C31 C32 117.5(4) . . ?
C36 C31 C30 118.9(4) . . ?
C32 C31 C30 123.5(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 S2 121.6(3) . . ?
C31 C32 S2 115.4(3) . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 C10 124.6(4) . . ?
C34 C33 C10 116.5(4) . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 C40 118.4(4) . . ?
C36 C35 C40 121.9(3) . . ?
C31 C36 C35 120.4(3) . . ?
C31 C36 C37 121.5(4) . . ?
C35 C36 C37 118.1(4) . . ?
C38 C37 C36 118.1(4) . . ?
C38 C37 C41 120.4(4) . . ?
C36 C37 C41 121.5(4) . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C30 C39 C38 122.2(4) . . ?
C30 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
O7 C40 N2 121.3(4) . . ?
O7 C40 C35 121.7(4) . . ?
N2 C40 C35 117.1(4) . . ?
O8 C41 N2 120.4(4) . . ?
O8 C41 C37 121.4(4) . . ?
N2 C41 C37 118.2(4) . . ?
C43A C42 N2 112.5(5) . . ?
N2 C42 C45B 113.8(6) . . ?
C43A C42 C45A 115.2(6) . . ?
N2 C42 C45A 109.8(5) . . ?
N2 C42 C43B 113.0(6) . . ?
C45B C42 C43B 112.7(7) . . ?
C43A C42 H42A 106.2 . . ?
N2 C42 H42A 106.2 . . ?
C45A C42 H42A 106.2 . . ?
N2 C42 H42B 105.5 . . ?
C45B C42 H42B 105.5 . . ?
C43B C42 H42B 105.5 . . ?
C42 C43A C44 112.5(7) . . ?
C42 C43A H43A 109.1 . . ?
C44 C43A H43A 109.1 . . ?
C42 C43A H43B 109.1 . . ?
C44 C43A H43B 109.1 . . ?
H43A C43A H43B 107.8 . . ?
C44 C43B C42 112.0(8) . . ?
C44 C43B H43C 109.2 . . ?
C42 C43B H43C 109.2 . . ?
C44 C43B H43D 109.2 . . ?
C42 C43B H43D 109.2 . . ?
H43C C43B H43D 107.9 . . ?
C43A C44 H44A 109.5 . . ?
C43A C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43A C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43B C44 H44D 109.5 . . ?
C43B C44 H44E 109.5 . . ?
H44D C44 H44E 109.5 . . ?
C43B C44 H44F 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C46 C45A C42 116.7(7) . . ?
C46 C45A H45A 108.1 . . ?
C42 C45A H45A 108.1 . . ?
C46 C45A H45B 108.1 . . ?
C42 C45A H45B 108.1 . . ?
H45A C45A H45B 107.3 . . ?
C42 C45B C46 111.1(9) . . ?
C42 C45B H45C 109.4 . . ?
C46 C45B H45C 109.4 . . ?
C42 C45B H45D 109.4 . . ?
C46 C45B H45D 109.4 . . ?
H45C C45B H45D 108 . . ?
C45A C46 H46A 109.5 . . ?
C45A C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45A C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45B C46 H46D 109.5 . . ?
C45B C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45B C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C18 N1 C17 123.2(4) . . ?
C18 N1 C19 118.7(4) . . ?
C17 N1 C19 117.9(3) . . ?
C40 N2 C41 123.2(4) . . ?
C40 N2 C42 118.1(3) . . ?
C41 N2 C42 118.7(3) . . ?
O2 S1 O1 116.75(18) . . ?
O2 S1 C1 109.2(2) . . ?
O1 S1 C1 107.49(19) . . ?
O2 S1 C9 108.52(19) . . ?
O1 S1 C9 109.01(19) . . ?
C1 S1 C9 105.28(19) . . ?
O6 S2 O5 117.37(19) . . ?
O6 S2 C24 110.2(2) . . ?
O5 S2 C24 108.12(19) . . ?
O6 S2 C32 112.52(19) . . ?
O5 S2 C32 104.6(2) . . ?
C24 S2 C32 103.0(2) . . ?





# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_jma303-150k
_database_code_depnum_ccdc_archive 'CCDC 2012965'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_date             2020-01-20T14:32:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H36 N2 O4 S2, 2 (C H Cl3)'
_chemical_formula_sum            'C48 H38 Cl6 N2 O4 S2'
_chemical_formula_weight         983.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3061(2)
_cell_length_b                   13.3044(3)
_cell_length_c                   18.0105(4)
_cell_angle_alpha                83.284(2)
_cell_angle_beta                 87.291(2)
_cell_angle_gamma                83.287(2)
_cell_volume                     2198.16(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    12919
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      75.942

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.087
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1012

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_number            19226
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         76.351
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.954
_reflns_Friedel_coverage         0
_reflns_number_total             8795
_reflns_number_gt                8213
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+2.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8795
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.0164(2) 0.09215(16) 0.60660(12) 0.0253(4) Uani 1 1 d . . . . .
C2 C 1.1230(2) 0.05444(17) 0.55674(13) 0.0287(4) Uani 1 1 d . . . . .
H2 H 1.106912 0.06313 0.505702 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2518(2) 0.00446(19) 0.58278(14) 0.0338(5) Uani 1 1 d . . . . .
H3 H 1.32273 -0.021071 0.54962 0.041 Uiso 1 1 calc R U . . .
C4 C 1.2749(3) -0.0074(3) 0.65887(16) 0.0468(7) Uani 1 1 d . . . . .
H4 H 1.361135 -0.042065 0.676874 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1712(3) 0.0316(3) 0.70811(14) 0.0441(6) Uani 1 1 d . . . . .
H5 H 1.189484 0.023287 0.758913 0.053 Uiso 1 1 calc R U . . .
C6 C 1.0384(2) 0.08362(18) 0.68372(12) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.9274(2) 0.12328(18) 0.73703(12) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.7832(2) 0.15999(16) 0.71482(11) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.7405(2) 0.17593(16) 0.63908(11) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.6008(2) 0.21853(16) 0.61992(11) 0.0230(4) Uani 1 1 d . . . . .
C11 C 0.4969(2) 0.23813(16) 0.67644(11) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.402201 0.261949 0.663903 0.03 Uiso 1 1 calc R U . . .
C12 C 0.5330(2) 0.22260(16) 0.75078(11) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.6760(2) 0.18710(16) 0.77053(11) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.7135(2) 0.18010(17) 0.84619(12) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.8551(3) 0.1516(2) 0.86528(12) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.880851 0.150761 0.91464 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9599(3) 0.1242(2) 0.81175(13) 0.0344(5) Uani 1 1 d . . . . .
H16 H 1.054892 0.105873 0.826139 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6043(3) 0.20773(18) 0.90435(12) 0.0313(5) Uani 1 1 d . . . . .
C18 C 0.4201(3) 0.24651(18) 0.80847(12) 0.0304(5) Uani 1 1 d . . . . .
C19 C 0.3492(3) 0.2628(2) 0.94157(13) 0.0374(5) Uani 1 1 d . . . . .
H19 H 0.258163 0.277558 0.915112 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3276(4) 0.1726(3) 0.99931(16) 0.0532(7) Uani 1 1 d . . . . .
H20A H 0.41611 0.153626 1.026417 0.064 Uiso 1 1 calc R U . . .
H20B H 0.251754 0.193413 1.034975 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2884(5) 0.0807(3) 0.9672(2) 0.0668(10) Uani 1 1 d . . . . .
H21A H 0.203817 0.099374 0.937936 0.1 Uiso 1 1 calc R U . . .
H21B H 0.268775 0.029201 1.007138 0.1 Uiso 1 1 calc R U . . .
H21C H 0.367354 0.054822 0.936037 0.1 Uiso 1 1 calc R U . . .
C22 C 0.3690(5) 0.3598(3) 0.9738(2) 0.0676(10) Uani 1 1 d . . . . .
H22A H 0.283538 0.378191 1.004466 0.081 Uiso 1 1 calc R U . . .
H22B H 0.450411 0.345975 1.006604 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3938(8) 0.4487(3) 0.9195(3) 0.104(2) Uani 1 1 d . . . . .
H23A H 0.484175 0.434891 0.892626 0.156 Uiso 1 1 calc R U . . .
H23B H 0.396681 0.507282 0.945562 0.156 Uiso 1 1 calc R U . . .
H23C H 0.316565 0.461543 0.88492 0.156 Uiso 1 1 calc R U . . .
C24 C 0.7583(2) 0.50706(16) 0.49729(12) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.8388(3) 0.57148(18) 0.53039(13) 0.0324(5) Uani 1 1 d . . . . .
H25 H 0.845829 0.565243 0.582098 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9078(3) 0.64419(19) 0.48593(15) 0.0368(5) Uani 1 1 d . . . . .
H26 H 0.960239 0.68781 0.507606 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8985(3) 0.65202(19) 0.40866(15) 0.0370(5) Uani 1 1 d . . . . .
H27 H 0.947637 0.699383 0.378512 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8167(3) 0.58979(18) 0.37653(13) 0.0315(5) Uani 1 1 d . . . . .
H28 H 0.811032 0.596445 0.324738 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7416(2) 0.51653(16) 0.41988(12) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.6487(2) 0.45413(16) 0.38484(11) 0.0251(4) Uani 1 1 d . . . . .
C31 C 0.5922(2) 0.36783(16) 0.42580(11) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.6128(2) 0.33817(16) 0.50358(11) 0.0221(4) Uani 1 1 d . . . . .
C33 C 0.5667(2) 0.24804(16) 0.53945(11) 0.0227(4) Uani 1 1 d . . . . .
C34 C 0.4930(2) 0.18736(17) 0.49956(11) 0.0245(4) Uani 1 1 d . . . . .
H34 H 0.464923 0.126389 0.523134 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4612(2) 0.21686(17) 0.42545(11) 0.0245(4) Uani 1 1 d . . . . .
C36 C 0.5090(2) 0.30691(16) 0.38827(11) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.4731(2) 0.33694(18) 0.31297(11) 0.0271(4) Uani 1 1 d . . . . .
C38 C 0.5253(3) 0.42188(19) 0.27515(12) 0.0311(5) Uani 1 1 d . . . . .
H38 H 0.501145 0.441787 0.225656 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6134(3) 0.47834(18) 0.30988(12) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.649947 0.533918 0.282382 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3749(2) 0.28087(19) 0.27575(12) 0.0309(5) Uani 1 1 d . . . . .
C41 C 0.3810(2) 0.15112(19) 0.38571(12) 0.0289(5) Uani 1 1 d . . . . .
C42 C 0.2361(3) 0.1305(2) 0.27703(14) 0.0386(6) Uani 1 1 d . . . . .
H42 H 0.231185 0.067219 0.310425 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2938(3) 0.0982(2) 0.20238(16) 0.0468(6) Uani 1 1 d . . . . .
H43A H 0.23654 0.04691 0.189129 0.056 Uiso 1 1 calc R U . . .
H43B H 0.278824 0.156564 0.164844 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4495(3) 0.0565(3) 0.19841(18) 0.0521(7) Uani 1 1 d . . . . .
H44A H 0.508735 0.109752 0.203083 0.078 Uiso 1 1 calc R U . . .
H44B H 0.471487 0.030236 0.151265 0.078 Uiso 1 1 calc R U . . .
H44C H 0.468594 0.00281 0.238336 0.078 Uiso 1 1 calc R U . . .
C45 C 0.0832(3) 0.1826(2) 0.27404(17) 0.0474(7) Uani 1 1 d . . . . .
H45A H 0.082175 0.243552 0.2387 0.057 Uiso 1 1 calc R U . . .
H45B H 0.022701 0.137699 0.254661 0.057 Uiso 1 1 calc R U . . .
C46 C 0.0163(4) 0.2121(3) 0.34688(18) 0.0596(9) Uani 1 1 d . . . . .
H46A H 0.009613 0.152002 0.381409 0.089 Uiso 1 1 calc R U . . .
H46B H -0.078794 0.247086 0.338707 0.089 Uiso 1 1 calc R U . . .
H46C H 0.075311 0.256095 0.367156 0.089 Uiso 1 1 calc R U . . .
C47 C 0.8401(3) 0.2405(3) 0.08867(19) 0.0543(8) Uani 1 1 d . . . . .
H47 H 0.772433 0.24915 0.047732 0.065 Uiso 1 1 calc R U . . .
C48 C 0.8694(4) 0.4855(3) 0.81250(18) 0.0541(8) Uani 1 1 d . . . . .
H48A H 0.797602 0.544217 0.818608 0.065 Uiso 0.603(2) 1 calc R U P A 1
H48B H 0.868921 0.55941 0.801696 0.065 Uiso 0.397(2) 1 calc R U P A 2
N1 N 0.4626(2) 0.23651(15) 0.88295(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.3354(2) 0.19032(16) 0.31328(10) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.6363(2) 0.20476(16) 0.96957(9) 0.0426(4) Uani 1 1 d . . . . .
O2 O 0.29521(19) 0.27485(17) 0.79220(9) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.3290(2) 0.31246(15) 0.21368(9) 0.0398(4) Uani 1 1 d . . . . .
O4 O 0.3543(2) 0.06727(14) 0.41349(9) 0.0372(4) Uani 1 1 d . . . . .
S1 S 0.85764(5) 0.14946(4) 0.56434(3) 0.02502(13) Uani 1 1 d . . . . .
S2 S 0.68720(6) 0.41416(4) 0.56044(3) 0.02692(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74178(10) 0.26002(9) 0.17243(6) 0.0765(3) Uani 1 1 d . . . . .
Cl2 Cl 0.93169(10) 0.11707(7) 0.09385(5) 0.0640(2) Uani 1 1 d . . . . .
Cl3 Cl 0.96493(12) 0.32984(8) 0.06969(6) 0.0793(3) Uani 1 1 d . . . . .
Cl4 Cl 0.80729(10) 0.42306(7) 0.74199(5) 0.0614(2) Uani 1 1 d . . . . .
Cl5A Cl 1.03640(16) 0.53789(11) 0.77263(9) 0.0640(4) Uani 0.603(2) 1 d . . P A
1
Cl5B Cl 1.0368(2) 0.4164(2) 0.83494(13) 0.0677(7) Uani 0.397(2) 1 d . . P A 2
Cl6A Cl 0.8962(2) 0.42583(13) 0.89705(8) 0.0794(6) Uani 0.603(2) 1 d . . P A 1
Cl6B Cl 0.7445(3) 0.43886(17) 0.89473(11) 0.0616(6) Uani 0.397(2) 1 d . . P A 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
C1 C2 1.396(3) . ?
C1 C6 1.403(3) . ?
C1 S1 1.747(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.93 . ?
C3 C4 1.385(4) . ?
C3 H3 0.93 . ?
C4 C5 1.377(4) . ?
C4 H4 0.93 . ?
C5 C6 1.407(3) . ?
C5 H5 0.93 . ?
C6 C7 1.471(3) . ?
C7 C16 1.395(3) . ?
C7 C8 1.433(3) . ?
C8 C9 1.424(3) . ?
C8 C13 1.427(3) . ?
C9 C10 1.398(3) . ?
C9 S1 1.734(2) . ?
C10 C11 1.396(3) . ?
C10 C33 1.495(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.93 . ?
C12 C13 1.407(3) . ?
C12 C18 1.477(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.377(3) . ?
C14 C17 1.472(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O1 1.220(3) . ?
C17 N1 1.389(3) . ?
C18 O2 1.218(3) . ?
C18 N1 1.404(3) . ?
C19 N1 1.499(3) . ?
C19 C22 1.509(4) . ?
C19 C20 1.520(4) . ?
C19 H19 0.98 . ?
C20 C21 1.500(5) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.476(6) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C29 1.399(3) . ?
C24 C25 1.401(3) . ?
C24 S2 1.746(2) . ?
C25 C26 1.380(3) . ?
C25 H25 0.93 . ?
C26 C27 1.389(4) . ?
C26 H26 0.93 . ?
C27 C28 1.379(3) . ?
C27 H27 0.93 . ?
C28 C29 1.406(3) . ?
C28 H28 0.93 . ?
C29 C30 1.475(3) . ?
C30 C39 1.396(3) . ?
C30 C31 1.430(3) . ?
C31 C32 1.426(3) . ?
C31 C36 1.427(3) . ?
C32 C33 1.397(3) . ?
C32 S2 1.739(2) . ?
C33 C34 1.397(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.93 . ?
C35 C36 1.411(3) . ?
C35 C41 1.478(3) . ?
C36 C37 1.413(3) . ?
C37 C38 1.376(3) . ?
C37 C40 1.475(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 O3 1.225(3) . ?
C40 N2 1.390(3) . ?
C41 O4 1.216(3) . ?
C41 N2 1.413(3) . ?
C42 N2 1.504(3) . ?
C42 C45 1.509(4) . ?
C42 C43 1.515(4) . ?
C42 H42 0.98 . ?
C43 C44 1.491(4) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C46 1.499(4) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 Cl3 1.752(4) . ?
C47 Cl2 1.754(3) . ?
C47 Cl1 1.757(4) . ?
C47 H47 0.98 . ?
C48 Cl6A 1.648(4) . ?
C48 Cl4 1.750(3) . ?
C48 Cl5B 1.753(4) . ?
C48 Cl5A 1.857(4) . ?
C48 Cl6B 1.929(4) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.6(2) . . ?
C2 C1 S1 114.17(16) . . ?
C6 C1 S1 124.24(17) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.3(2) . . ?
C1 C6 C7 122.3(2) . . ?
C5 C6 C7 121.3(2) . . ?
C16 C7 C8 118.0(2) . . ?
C16 C7 C6 120.3(2) . . ?
C8 C7 C6 121.69(19) . . ?
C9 C8 C13 117.07(19) . . ?
C9 C8 C7 123.73(19) . . ?
C13 C8 C7 119.14(18) . . ?
C10 C9 C8 121.50(18) . . ?
C10 C9 S1 115.32(15) . . ?
C8 C9 S1 123.13(16) . . ?
C11 C10 C9 119.45(18) . . ?
C11 C10 C33 120.75(18) . . ?
C9 C10 C33 119.70(18) . . ?
C12 C11 C10 120.85(19) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.18(19) . . ?
C11 C12 C18 118.87(19) . . ?
C13 C12 C18 120.93(19) . . ?
C12 C13 C14 119.26(19) . . ?
C12 C13 C8 120.64(18) . . ?
C14 C13 C8 120.09(19) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C17 119.6(2) . . ?
C13 C14 C17 120.8(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C7 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C7 C16 H16 118.9 . . ?
O1 C17 N1 120.7(2) . . ?
O1 C17 C14 121.3(2) . . ?
N1 C17 C14 117.94(19) . . ?
O2 C18 N1 121.1(2) . . ?
O2 C18 C12 121.5(2) . . ?
N1 C18 C12 117.38(19) . . ?
N1 C19 C22 113.0(2) . . ?
N1 C19 C20 112.2(2) . . ?
C22 C19 C20 114.7(2) . . ?
N1 C19 H19 105.3 . . ?
C22 C19 H19 105.3 . . ?
C20 C19 H19 105.3 . . ?
C21 C20 C19 114.4(3) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 116.4(3) . . ?
C23 C22 H22A 108.2 . . ?
C19 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C19 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.6(2) . . ?
C29 C24 S2 124.16(17) . . ?
C25 C24 S2 114.17(17) . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 116.7(2) . . ?
C24 C29 C30 122.18(19) . . ?
C28 C29 C30 121.1(2) . . ?
C39 C30 C31 118.0(2) . . ?
C39 C30 C29 120.3(2) . . ?
C31 C30 C29 121.68(18) . . ?
C32 C31 C36 116.76(19) . . ?
C32 C31 C30 123.78(19) . . ?
C36 C31 C30 119.45(18) . . ?
C33 C32 C31 121.48(18) . . ?
C33 C32 S2 115.93(15) . . ?
C31 C32 S2 122.50(16) . . ?
C34 C33 C32 119.75(18) . . ?
C34 C33 C10 121.83(18) . . ?
C32 C33 C10 118.41(18) . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.00(19) . . ?
C34 C35 C41 118.97(19) . . ?
C36 C35 C41 121.01(19) . . ?
C35 C36 C37 119.22(19) . . ?
C35 C36 C31 120.91(18) . . ?
C37 C36 C31 119.9(2) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 C40 119.8(2) . . ?
C36 C37 C40 120.5(2) . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C30 122.0(2) . . ?
C38 C39 H39 119 . . ?
C30 C39 H39 119 . . ?
O3 C40 N2 120.6(2) . . ?
O3 C40 C37 121.5(2) . . ?
N2 C40 C37 117.92(19) . . ?
O4 C41 N2 120.9(2) . . ?
O4 C41 C35 122.2(2) . . ?
N2 C41 C35 116.8(2) . . ?
N2 C42 C45 112.1(2) . . ?
N2 C42 C43 113.8(2) . . ?
C45 C42 C43 113.0(2) . . ?
N2 C42 H42 105.7 . . ?
C45 C42 H42 105.7 . . ?
C43 C42 H42 105.7 . . ?
C44 C43 C42 116.3(2) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 115.9(2) . . ?
C46 C45 H45A 108.3 . . ?
C42 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C42 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl3 C47 Cl2 109.54(18) . . ?
Cl3 C47 Cl1 110.23(18) . . ?
Cl2 C47 Cl1 110.8(2) . . ?
Cl3 C47 H47 108.7 . . ?
Cl2 C47 H47 108.7 . . ?
Cl1 C47 H47 108.7 . . ?
Cl6A C48 Cl4 120.8(2) . . ?
Cl4 C48 Cl5B 104.10(18) . . ?
Cl6A C48 Cl5A 110.8(2) . . ?
Cl4 C48 Cl5A 105.53(17) . . ?
Cl4 C48 Cl6B 99.59(19) . . ?
Cl5B C48 Cl6B 102.5(2) . . ?
Cl6A C48 H48A 106.3 . . ?
Cl4 C48 H48A 106.3 . . ?
Cl5A C48 H48A 106.3 . . ?
Cl4 C48 H48B 116.1 . . ?
Cl5B C48 H48B 116.1 . . ?
Cl6B C48 H48B 116.1 . . ?
C17 N1 C18 123.52(19) . . ?
C17 N1 C19 118.80(18) . . ?
C18 N1 C19 117.63(19) . . ?
C40 N2 C41 123.47(19) . . ?
C40 N2 C42 119.57(19) . . ?
C41 N2 C42 116.9(2) . . ?
C9 S1 C1 103.96(10) . . ?
C32 S2 C24 103.90(10) . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2012967'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_date             2020-02-06T11:52:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '3(C54 H52 N2 O4 S2), 2 (C7 H8)'
_chemical_formula_sum            'C176 H172 N6 O12 S6'
_chemical_formula_weight         2755.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   45.615(2)
_cell_length_b                   45.615(2)
_cell_length_c                   12.3835(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22315(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3459
_cell_measurement_theta_min      3.344
_cell_measurement_theta_max      56.621

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.072
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_F_000             8772

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89591
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_number            34107
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         72.327
_diffrn_reflns_theta_full        72
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_coverage         0
_reflns_number_total             9604
_reflns_number_gt                4663
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9604
_refine_ls_number_parameters     618
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.1118
_refine_ls_wR_factor_ref         0.3908
_refine_ls_wR_factor_gt          0.3372
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.80014(12) 0.65933(13) 0.3203(4) 0.0975(13) Uani 1 1 d . . . . .
C2 C 0.80278(14) 0.67826(14) 0.2281(5) 0.1057(15) Uani 1 1 d . . . . .
H2 H 0.812044 0.701573 0.233671 0.127 Uiso 1 1 calc R U . . .
C3 C 0.79200(16) 0.66300(15) 0.1310(5) 0.1100(16) Uani 1 1 d . . . . .
H3 H 0.793784 0.675841 0.070418 0.132 Uiso 1 1 calc R U . . .
C4 C 0.77846(13) 0.62867(14) 0.1216(4) 0.0963(13) Uani 1 1 d . . . . .
H4 H 0.771188 0.618182 0.05477 0.116 Uiso 1 1 calc R U . . .
C5 C 0.77570(12) 0.60981(12) 0.2122(3) 0.0871(11) Uani 1 1 d . . . . .
H5 H 0.766274 0.586533 0.204408 0.104 Uiso 1 1 calc R U . . .
C6 C 0.78628(11) 0.62376(11) 0.3145(4) 0.0846(11) Uani 1 1 d . . . . .
C7 C 0.78076(10) 0.60322(12) 0.4124(3) 0.0846(11) Uani 1 1 d . . . . .
C8 C 0.78059(11) 0.61611(14) 0.5163(4) 0.0957(13) Uani 1 1 d . . . . .
C9 C 0.79364(14) 0.65158(16) 0.5384(4) 0.1140(17) Uani 1 1 d . . . . .
C10 C 0.79298(19) 0.6629(2) 0.6414(7) 0.150(3) Uani 1 1 d . . . . .
C11 C 0.7784(2) 0.6393(3) 0.7254(6) 0.164(3) Uani 1 1 d . . . . .
H11 H 0.776758 0.646782 0.793769 0.197 Uiso 1 1 calc R U . . .
C12 C 0.76656(18) 0.6054(2) 0.7089(5) 0.142(3) Uani 1 1 d . . . . .
C13 C 0.76861(12) 0.59385(17) 0.6073(4) 0.1044(15) Uani 1 1 d . . . . .
C14 C 0.75888(12) 0.55944(16) 0.5952(4) 0.1028(15) Uani 1 1 d . . . . .
C15 C 0.76213(11) 0.54796(13) 0.4960(4) 0.0905(12) Uani 1 1 d . . . . .
H15 H 0.756738 0.525516 0.488627 0.109 Uiso 1 1 calc R U . . .
C16 C 0.77336(11) 0.56920(12) 0.4059(3) 0.0859(11) Uani 1 1 d . . . . .
C17 C 0.74840(14) 0.5362(2) 0.6888(4) 0.123(2) Uani 1 1 d . . . . .
C18 C 0.7543(2) 0.5819(3) 0.8030(5) 0.174(4) Uani 1 1 d . . . . .
C19 C 0.7404(2) 0.5269(3) 0.8855(6) 0.190(4) Uani 1 1 d D U . . .
H19A H 0.736795 0.504332 0.868597 0.228 Uiso 0.373(17) 1 calc R U P A 1
H19B H 0.740483 0.541947 0.942102 0.228 Uiso 0.627(17) 1 calc R U P A 2
C20A C 0.7701(7) 0.5474(10) 0.9617(17) 0.213(15) Uani 0.373(17) 1 d D U P A 1
H20A H 0.765532 0.537602 1.033563 0.255 Uiso 0.373(17) 1 calc R U P A 1
H20B H 0.775393 0.570736 0.966212 0.255 Uiso 0.373(17) 1 calc R U P A 1
C20B C 0.7701(5) 0.5232(8) 0.922(3) 0.32(2) Uani 0.627(17) 1 d D U P A 2
H20C H 0.766926 0.516781 0.997541 0.385 Uiso 0.627(17) 1 calc R U P A 2
H20D H 0.769751 0.504797 0.881709 0.385 Uiso 0.627(17) 1 calc R U P A 2
C21A C 0.7989(9) 0.5445(13) 0.906(3) 0.187(14) Uani 0.373(17) 1 d D U P A 1
H21A H 0.81933 0.556606 0.94772 0.281 Uiso 0.373(17) 1 calc R U P A 1
H21B H 0.792779 0.521058 0.901664 0.281 Uiso 0.373(17) 1 calc R U P A 1
H21C H 0.802551 0.553893 0.83492 0.281 Uiso 0.373(17) 1 calc R U P A 1
C21B C 0.8052(7) 0.5545(8) 0.909(3) 0.219(14) Uani 0.627(17) 1 d D U P A 2
H21D H 0.822139 0.549515 0.934421 0.329 Uiso 0.627(17) 1 calc R U P A 2
H21E H 0.809222 0.560864 0.834294 0.329 Uiso 0.627(17) 1 calc R U P A 2
H21F H 0.806388 0.572882 0.950463 0.329 Uiso 0.627(17) 1 calc R U P A 2
C22A C 0.7138(5) 0.5266(10) 0.960(2) 0.249(13) Uani 0.373(17) 1 d D U P A 1
H22A H 0.713701 0.516277 1.028484 0.299 Uiso 0.373(17) 1 calc R U P A 1
H22B H 0.718545 0.549496 0.973138 0.299 Uiso 0.373(17) 1 calc R U P A 1
C22B C 0.7063(4) 0.4973(5) 0.9020(14) 0.253(10) Uani 0.627(17) 1 d D U P A 2
H22C H 0.701353 0.481215 0.843975 0.304 Uiso 0.627(17) 1 calc R U P A 2
H22D H 0.705977 0.486275 0.969351 0.304 Uiso 0.627(17) 1 calc R U P A 2
C23 C 0.6805(4) 0.5066(6) 0.9051(16) 0.393(18) Uani 1 1 d D U . . .
H23A H 0.663007 0.505878 0.950099 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23B H 0.680908 0.517054 0.837414 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23C H 0.676085 0.483985 0.892511 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23D H 0.65882 0.486716 0.91594 0.59 Uiso 0.627(17) 1 calc R U P A 2
H23E H 0.68503 0.52218 0.963391 0.59 Uiso 0.627(17) 1 calc R U P A 2
H23F H 0.680409 0.517122 0.838067 0.59 Uiso 0.627(17) 1 calc R U P A 2
C24 C 0.70274(18) 0.47414(16) 0.2379(6) 0.131(2) Uani 1 1 d . . . . .
C25 C 0.66788(19) 0.46096(19) 0.2284(6) 0.144(3) Uani 1 1 d . . . . .
H25 H 0.654007 0.438412 0.209046 0.173 Uiso 1 1 calc R U . . .
C26 C 0.65434(17) 0.4805(2) 0.2468(6) 0.145(3) Uani 1 1 d . . . . .
H26 H 0.631 0.471228 0.242311 0.174 Uiso 1 1 calc R U . . .
C27 C 0.67445(14) 0.51447(19) 0.2725(5) 0.1190(18) Uani 1 1 d . . . . .
H27 H 0.664874 0.528117 0.282272 0.143 Uiso 1 1 calc R U . . .
C28 C 0.70892(12) 0.52772(16) 0.2833(4) 0.1013(14) Uani 1 1 d . . . . .
H28 H 0.722345 0.550282 0.303217 0.122 Uiso 1 1 calc R U . . .
C29 C 0.72421(13) 0.50816(13) 0.2652(4) 0.0972(13) Uani 1 1 d . . . . .
C30 C 0.76172(12) 0.52376(12) 0.2643(4) 0.0903(12) Uani 1 1 d . . . . .
C31 C 0.77712(14) 0.50800(13) 0.2047(4) 0.0979(13) Uani 1 1 d . . . . .
C32 C 0.75973(19) 0.47357(14) 0.1750(6) 0.133(2) Uani 1 1 d . . . . .
C33 C 0.7766(2) 0.45951(17) 0.1204(9) 0.169(4) Uani 1 1 d . . . . .
C34 C 0.8100(2) 0.47936(17) 0.0933(6) 0.141(2) Uani 1 1 d . . . . .
H34 H 0.820521 0.469698 0.054927 0.17 Uiso 1 1 calc R U . . .
C35 C 0.82832(16) 0.51277(15) 0.1203(4) 0.1072(16) Uani 1 1 d . . . . .
C36 C 0.81205(14) 0.52706(12) 0.1809(4) 0.0951(13) Uani 1 1 d . . . . .
C37 C 0.83203(12) 0.56005(12) 0.2220(4) 0.0901(12) Uani 1 1 d . . . . .
C38 C 0.81763(12) 0.57271(12) 0.2889(4) 0.0915(12) Uani 1 1 d . . . . .
H38 H 0.831105 0.593869 0.319993 0.11 Uiso 1 1 calc R U . . .
C39 C 0.78285(11) 0.55474(12) 0.3125(4) 0.0865(11) Uani 1 1 d . . . . .
C40 C 0.86843(15) 0.57931(15) 0.1992(5) 0.1048(15) Uani 1 1 d . . . . .
C41 C 0.86403(17) 0.53266(16) 0.0914(5) 0.1116(17) Uani 1 1 d . . . . .
C42 C 0.91947(17) 0.5874(2) 0.1051(7) 0.141(2) Uani 1 1 d . U . . .
H42 H 0.925137 0.608658 0.141747 0.169 Uiso 1 1 calc R U . . .
C43 C 0.9269(3) 0.5982(4) -0.0073(13) 0.263(8) Uani 1 1 d . . . . .
H43A H 0.950466 0.615993 -0.010287 0.316 Uiso 1 1 calc R U . . .
H43B H 0.925201 0.579234 -0.04792 0.316 Uiso 1 1 calc R U . . .
C44 C 0.9085(3) 0.6098(4) -0.0623(9) 0.224(6) Uani 1 1 d . . . . .
H44A H 0.885573 0.591721 -0.070365 0.336 Uiso 1 1 calc R U . . .
H44B H 0.918325 0.617762 -0.132354 0.336 Uiso 1 1 calc R U . . .
H44C H 0.908762 0.628019 -0.022689 0.336 Uiso 1 1 calc R U . . .
C45 C 0.9415(3) 0.5788(4) 0.1539(17) 0.282(10) Uani 1 1 d . U . . .
H45A H 0.93971 0.559495 0.115415 0.339 Uiso 1 1 calc R U . . .
H45B H 0.9643 0.597494 0.142531 0.339 Uiso 1 1 calc R U . . .
C46 C 0.9382(3) 0.5714(3) 0.2584(15) 0.231(6) Uani 1 1 d . U . . .
H46A H 0.959705 0.576406 0.287436 0.346 Uiso 1 1 calc R U . . .
H46B H 0.92216 0.547828 0.268043 0.346 Uiso 1 1 calc R U . . .
H46C H 0.930327 0.584725 0.295199 0.346 Uiso 1 1 calc R U . . .
C47 C 0.8066(3) 0.7007(3) 0.6614(10) 0.217(5) Uani 1 1 d . U . . .
H47A H 0.830732 0.712986 0.646642 0.26 Uiso 0.43(3) 1 calc R U P B 3
H47B H 0.795767 0.708733 0.611779 0.26 Uiso 0.43(3) 1 calc R U P B 3
H47C H 0.827825 0.708516 0.69957 0.26 Uiso 0.57(3) 1 calc R U P B 4
H47D H 0.812598 0.711142 0.590624 0.26 Uiso 0.57(3) 1 calc R U P B 4
C48A C 0.7997(8) 0.7090(8) 0.792(3) 0.203(8) Uani 0.43(3) 1 d . U P B 3
H48A H 0.806279 0.700334 0.854756 0.244 Uiso 0.43(3) 1 calc R U P B 3
C48B C 0.7909(4) 0.7154(4) 0.7126(18) 0.162(7) Uani 0.57(3) 1 d . U P B 4
H48B H 0.802972 0.718119 0.780641 0.195 Uiso 0.57(3) 1 calc R U P B 4
C49A C 0.8117(4) 0.7438(8) 0.778(3) 0.166(11) Uani 0.43(3) 1 d . U P B 3
H49A H 0.835564 0.756363 0.792137 0.25 Uiso 0.43(3) 1 calc R U P B 3
H49B H 0.807409 0.747894 0.705349 0.25 Uiso 0.43(3) 1 calc R U P B 3
H49C H 0.800172 0.750915 0.827394 0.25 Uiso 0.43(3) 1 calc R U P B 3
C49B C 0.8039(9) 0.7537(5) 0.701(3) 0.245(13) Uani 0.57(3) 1 d . . P B 4
H49D H 0.789746 0.759548 0.742758 0.367 Uiso 0.57(3) 1 calc R U P B 4
H49E H 0.826741 0.76634 0.727292 0.367 Uiso 0.57(3) 1 calc R U P B 4
H49F H 0.80324 0.759135 0.626667 0.367 Uiso 0.57(3) 1 calc R U P B 4
C50 C 0.7575(4) 0.6948(4) 0.7616(14) 0.268(8) Uani 1 1 d . U . . .
H50A H 0.744727 0.670603 0.767094 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50B H 0.748624 0.70456 0.811476 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50C H 0.755862 0.70154 0.689431 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50D H 0.7521 0.671627 0.7645 0.402 Uiso 0.57(3) 1 calc R U P B 4
H50E H 0.757665 0.702822 0.833474 0.402 Uiso 0.57(3) 1 calc R U P B 4
H50F H 0.740829 0.696553 0.719112 0.402 Uiso 0.57(3) 1 calc R U P B 4
C51 C 0.7600(4) 0.4166(4) 0.1200(11) 0.239(6) Uani 1 1 d D U . . .
H51A H 0.777617 0.410531 0.120337 0.286 Uiso 1 1 calc R U . . .
H51B H 0.744933 0.405859 0.180679 0.286 Uiso 1 1 calc R U . . .
C52 C 0.7418(5) 0.4079(5) 0.0187(13) 0.303(11) Uani 1 1 d D U . . .
H52A H 0.760994 0.413614 -0.029578 0.363 Uiso 0.39(3) 1 calc R U P C 5
H52B H 0.723164 0.412652 0.023107 0.363 Uiso 0.61(3) 1 calc R U P C 6
C53 C 0.7265(4) 0.3662(3) 0.0253(16) 0.310(11) Uani 1 1 d D . . . .
H53A H 0.713138 0.35559 -0.037835 0.466 Uiso 1 1 calc R U . . .
H53B H 0.744904 0.361693 0.028945 0.466 Uiso 1 1 calc R U . . .
H53C H 0.712634 0.357321 0.088538 0.466 Uiso 1 1 calc R U . . .
C54A C 0.7310(14) 0.4322(10) -0.028(4) 0.37(4) Uani 0.39(3) 1 d D U P C 5
H54A H 0.719288 0.423323 -0.095204 0.559 Uiso 0.39(3) 1 calc R U P C 5
H54B H 0.716322 0.434645 0.021892 0.559 Uiso 0.39(3) 1 calc R U P C 5
H54C H 0.750717 0.453935 -0.040776 0.559 Uiso 0.39(3) 1 calc R U P C 5
C54B C 0.7618(7) 0.4231(6) -0.086(2) 0.280(16) Uani 0.61(3) 1 d D U P C 6
H54D H 0.74662 0.415181 -0.146511 0.42 Uiso 0.61(3) 1 calc R U P C 6
H54E H 0.772964 0.44732 -0.082618 0.42 Uiso 0.61(3) 1 calc R U P C 6
H54F H 0.778456 0.416185 -0.094611 0.42 Uiso 0.61(3) 1 calc R U P C 6
N1 N 0.74756(15) 0.5492(2) 0.7886(4) 0.152(3) Uani 1 1 d . . . . .
N2 N 0.88291(12) 0.56586(13) 0.1313(4) 0.1098(14) Uani 1 1 d . . . . .
O1 O 0.74164(11) 0.50704(16) 0.6798(4) 0.1351(16) Uani 1 1 d . . . . .
O2 O 0.7504(2) 0.5916(2) 0.8910(4) 0.230(4) Uani 1 1 d . . . . .
O3 O 0.88658(10) 0.60738(11) 0.2420(4) 0.1207(12) Uani 1 1 d . . . . .
O4 O 0.87764(12) 0.52183(12) 0.0307(4) 0.1303(14) Uani 1 1 d . . . . .
S1 S 0.81447(4) 0.68221(4) 0.43983(13) 0.1210(6) Uani 1 1 d . . . . .
S2 S 0.71792(6) 0.44648(5) 0.2137(3) 0.1940(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C6 1.418(7) . ?
C1 C2 1.400(8) . ?
C1 S1 1.740(5) . ?
C2 C3 1.353(8) . ?
C2 H2 0.93 . ?
C3 C4 1.371(8) . ?
C3 H3 0.93 . ?
C4 C5 1.381(6) . ?
C4 H4 0.93 . ?
C5 C6 1.391(6) . ?
C5 H5 0.93 . ?
C6 C7 1.475(6) . ?
C7 C8 1.417(6) . ?
C7 C16 1.416(7) . ?
C8 C13 1.430(8) . ?
C8 C9 1.443(8) . ?
C9 C10 1.382(9) . ?
C9 S1 1.737(7) . ?
C10 C11 1.402(12) . ?
C10 C47 1.530(13) . ?
C11 C12 1.377(12) . ?
C11 H11 0.93 . ?
C12 C13 1.384(8) . ?
C12 C18 1.489(13) . ?
C13 C14 1.410(9) . ?
C14 C15 1.372(7) . ?
C14 C17 1.479(9) . ?
C15 C16 1.396(6) . ?
C15 H15 0.93 . ?
C16 C39 1.499(6) . ?
C17 O1 1.212(9) . ?
C17 N1 1.378(10) . ?
C18 O2 1.222(10) . ?
C18 N1 1.378(14) . ?
C19 C22B 1.478(15) . ?
C19 C20A 1.527(19) . ?
C19 N1 1.500(10) . ?
C19 C22A 1.517(18) . ?
C19 C20B 1.516(17) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C20A C21A 1.55(2) . ?
C20A H20A 0.97 . ?
C20A H20B 0.97 . ?
C20B C21B 1.530(19) . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
C21A H21A 0.96 . ?
C21A H21B 0.96 . ?
C21A H21C 0.96 . ?
C21B H21D 0.96 . ?
C21B H21E 0.96 . ?
C21B H21F 0.96 . ?
C22A C23 1.488(19) . ?
C22A H22A 0.97 . ?
C22A H22B 0.97 . ?
C22B C23 1.437(17) . ?
C22B H22C 0.97 . ?
C22B H22D 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C23 H23D 0.96 . ?
C23 H23E 0.96 . ?
C23 H23F 0.96 . ?
C24 C29 1.401(8) . ?
C24 C25 1.396(11) . ?
C24 S2 1.742(8) . ?
C25 C26 1.335(12) . ?
C25 H25 0.93 . ?
C26 C27 1.385(10) . ?
C26 H26 0.93 . ?
C27 C28 1.380(7) . ?
C27 H27 0.93 . ?
C28 C29 1.398(8) . ?
C28 H28 0.93 . ?
C29 C30 1.489(7) . ?
C30 C39 1.386(7) . ?
C30 C31 1.435(7) . ?
C31 C32 1.409(8) . ?
C31 C36 1.413(7) . ?
C32 C33 1.398(10) . ?
C32 S2 1.743(7) . ?
C33 C34 1.368(11) . ?
C33 C51 1.711(16) . ?
C34 C35 1.363(9) . ?
C34 H34 0.93 . ?
C35 C36 1.422(7) . ?
C35 C41 1.458(8) . ?
C36 C37 1.408(7) . ?
C37 C38 1.353(7) . ?
C37 C40 1.466(7) . ?
C38 C39 1.405(7) . ?
C38 H38 0.93 . ?
C40 O3 1.243(7) . ?
C40 N2 1.388(7) . ?
C41 O4 1.225(6) . ?
C41 N2 1.405(8) . ?
C42 C45 1.386(14) . ?
C42 C43 1.458(14) . ?
C42 N2 1.488(8) . ?
C42 H42 0.98 . ?
C43 C44 1.377(14) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C46 1.33(2) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C48B 1.36(2) . ?
C47 C48A 1.73(3) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C47 H47C 0.97 . ?
C47 H47D 0.97 . ?
C48A C49A 1.41(4) . ?
C48A C50 1.74(4) . ?
C48A H48A 0.98 . ?
C48B C49B 1.55(3) . ?
C48B C50 1.46(2) . ?
C48B H48B 0.98 . ?
C49A H49A 0.96 . ?
C49A H49B 0.96 . ?
C49A H49C 0.96 . ?
C49B H49D 0.96 . ?
C49B H49E 0.96 . ?
C49B H49F 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C50 H50D 0.96 . ?
C50 H50E 0.96 . ?
C50 H50F 0.96 . ?
C51 C52 1.446(14) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C54A 1.536(19) . ?
C52 C54B 1.537(18) . ?
C52 C53 1.668(16) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54A H54A 0.96 . ?
C54A H54B 0.96 . ?
C54A H54C 0.96 . ?
C54B H54D 0.96 . ?
C54B H54E 0.96 . ?
C54B H54F 0.96 . ?

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
C6 C1 C2 121.1(5) . . ?
C6 C1 S1 123.3(4) . . ?
C2 C1 S1 115.7(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 115.1(4) . . ?
C5 C6 C7 123.2(4) . . ?
C1 C6 C7 121.5(4) . . ?
C8 C7 C16 117.3(4) . . ?
C8 C7 C6 121.2(4) . . ?
C16 C7 C6 121.4(4) . . ?
C7 C8 C13 120.0(5) . . ?
C7 C8 C9 123.5(5) . . ?
C13 C8 C9 116.4(4) . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 S1 116.9(5) . . ?
C8 C9 S1 121.5(4) . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 C47 119.8(8) . . ?
C11 C10 C47 120.9(7) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 C18 119.2(7) . . ?
C13 C12 C18 120.7(8) . . ?
C12 C13 C14 118.4(6) . . ?
C12 C13 C8 121.4(6) . . ?
C14 C13 C8 120.2(4) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 C17 119.1(6) . . ?
C13 C14 C17 121.5(6) . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C7 121.3(4) . . ?
C15 C16 C39 113.4(4) . . ?
C7 C16 C39 124.3(4) . . ?
O1 C17 N1 120.4(7) . . ?
O1 C17 C14 121.9(6) . . ?
N1 C17 C14 117.7(8) . . ?
O2 C18 N1 120.9(10) . . ?
O2 C18 C12 120.6(12) . . ?
N1 C18 C12 118.5(7) . . ?
C22B C19 N1 120.2(10) . . ?
C20A C19 N1 104.7(14) . . ?
C20A C19 C22A 95.3(17) . . ?
N1 C19 C22A 113.2(17) . . ?
C22B C19 C20B 116.7(15) . . ?
N1 C19 C20B 114.2(11) . . ?
C20A C19 H19A 114 . . ?
N1 C19 H19A 114 . . ?
C22A C19 H19A 114 . . ?
C22B C19 H19B 100 . . ?
N1 C19 H19B 100 . . ?
C20B C19 H19B 100 . . ?
C19 C20A C21A 102(2) . . ?
C19 C20A H20A 111.4 . . ?
C21A C20A H20A 111.4 . . ?
C19 C20A H20B 111.4 . . ?
C21A C20A H20B 111.4 . . ?
H20A C20A H20B 109.3 . . ?
C21B C20B C19 116(2) . . ?
C21B C20B H20C 108.2 . . ?
C19 C20B H20C 108.2 . . ?
C21B C20B H20D 108.2 . . ?
C19 C20B H20D 108.2 . . ?
H20C C20B H20D 107.4 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22A C19 107.2(17) . . ?
C23 C22A H22A 110.3 . . ?
C19 C22A H22A 110.3 . . ?
C23 C22A H22B 110.3 . . ?
C19 C22A H22B 110.3 . . ?
H22A C22A H22B 108.5 . . ?
C23 C22B C19 112.2(17) . . ?
C23 C22B H22C 109.2 . . ?
C19 C22B H22C 109.2 . . ?
C23 C22B H22D 109.2 . . ?
C19 C22B H22D 109.2 . . ?
H22C C22B H22D 107.9 . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C29 C24 C25 120.8(7) . . ?
C29 C24 S2 122.2(5) . . ?
C25 C24 S2 117.0(6) . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 116.8(5) . . ?
C24 C29 C30 121.8(5) . . ?
C28 C29 C30 121.1(5) . . ?
C39 C30 C31 117.8(4) . . ?
C39 C30 C29 122.1(4) . . ?
C31 C30 C29 119.9(5) . . ?
C32 C31 C36 117.7(5) . . ?
C32 C31 C30 123.3(5) . . ?
C36 C31 C30 118.9(4) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 S2 121.7(5) . . ?
C33 C32 S2 117.8(5) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 C51 117.8(7) . . ?
C32 C33 C51 119.8(7) . . ?
C33 C34 C35 122.6(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 118.1(5) . . ?
C34 C35 C41 120.4(5) . . ?
C36 C35 C41 121.4(5) . . ?
C37 C36 C31 120.7(4) . . ?
C37 C36 C35 118.2(5) . . ?
C31 C36 C35 121.0(5) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C40 120.5(5) . . ?
C36 C37 C40 120.3(4) . . ?
C37 C38 C39 121.7(5) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C30 C39 C38 120.8(4) . . ?
C30 C39 C16 125.1(4) . . ?
C38 C39 C16 113.2(4) . . ?
O3 C40 N2 119.6(5) . . ?
O3 C40 C37 120.5(5) . . ?
N2 C40 C37 119.9(6) . . ?
O4 C41 N2 119.3(6) . . ?
O4 C41 C35 122.2(6) . . ?
N2 C41 C35 118.5(5) . . ?
C45 C42 C43 115.6(10) . . ?
C45 C42 N2 116.7(8) . . ?
C43 C42 N2 115.3(8) . . ?
C45 C42 H42 101.9 . . ?
C43 C42 H42 101.9 . . ?
N2 C42 H42 101.9 . . ?
C44 C43 C42 121.2(10) . . ?
C44 C43 H43A 107 . . ?
C42 C43 H43A 107 . . ?
C44 C43 H43B 107 . . ?
C42 C43 H43B 107 . . ?
H43A C43 H43B 106.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 119.4(16) . . ?
C46 C45 H45A 107.5 . . ?
C42 C45 H45A 107.5 . . ?
C46 C45 H45B 107.5 . . ?
C42 C45 H45B 107.5 . . ?
H45A C45 H45B 107 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48B C47 C10 127.9(11) . . ?
C48A C47 C10 112.5(12) . . ?
C48A C47 H47A 109.1 . . ?
C10 C47 H47A 109.1 . . ?
C48A C47 H47B 109.1 . . ?
C10 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C48B C47 H47C 105.3 . . ?
C10 C47 H47C 105.3 . . ?
C48B C47 H47D 105.3 . . ?
C10 C47 H47D 105.3 . . ?
H47C C47 H47D 106 . . ?
C49A C48A C50 97.0(17) . . ?
C49A C48A C47 96.9(16) . . ?
C50 C48A C47 90(2) . . ?
C49A C48A H48A 121.8 . . ?
C50 C48A H48A 121.8 . . ?
C47 C48A H48A 121.8 . . ?
C49B C48B C47 121(2) . . ?
C49B C48B C50 116.7(19) . . ?
C47 C48B C50 120.9(14) . . ?
C49B C48B H48B 93.6 . . ?
C47 C48B H48B 93.6 . . ?
C50 C48B H48B 93.6 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48A C50 H50A 109.5 . . ?
C48A C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48A C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48B C50 H50D 109.5 . . ?
C48B C50 H50E 109.5 . . ?
H50D C50 H50E 109.5 . . ?
C48B C50 H50F 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C52 C51 C33 100.4(12) . . ?
C52 C51 H51A 111.7 . . ?
C33 C51 H51A 111.7 . . ?
C52 C51 H51B 111.7 . . ?
C33 C51 H51B 111.7 . . ?
H51A C51 H51B 109.5 . . ?
C51 C52 C54A 119(2) . . ?
C51 C52 C54B 119(2) . . ?
C51 C52 C53 97.2(11) . . ?
C54A C52 C53 138(2) . . ?
C54B C52 C53 111.8(18) . . ?
C51 C52 H52A 98.2 . . ?
C54A C52 H52A 98.2 . . ?
C53 C52 H52A 98.2 . . ?
C51 C52 H52B 109.5 . . ?
C54B C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54A H54A 109.5 . . ?
C52 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C17 N1 C18 122.8(7) . . ?
C17 N1 C19 118.1(9) . . ?
C18 N1 C19 119.1(7) . . ?
C41 N2 C40 121.2(5) . . ?
C41 N2 C42 121.1(5) . . ?
C40 N2 C42 117.6(6) . . ?
C1 S1 C9 103.0(3) . . ?
C24 S2 C32 103.0(3) . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          SQUEEZE
