# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_per1311
_database_code_depnum_ccdc_archive 'CCDC 2223485'
loop_
_audit_author_name
_audit_author_address
'Thierry Maris'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;


_vrf_PLAT097_per1311             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.90 eA-3  
RESPONSE: ...
These residual maxima are close to the sulfur atoms,
and they are not wrongly assigned atom types.
;
# end Validation Reply Form


_audit_creation_date             2022-09-28

loop_
_audit_author_email
?
thierry.maris@umontreal.ca
_diffrn_source_power             0.1993706
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C189 H197 Cl3 N24 O36 S8'
_chemical_formula_moiety         '2(C88 H86 N12 O16 S4), 4(C3 H6 O), C H Cl3'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_chemical_formula_weight         3743.52
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39D-C41D = C40D-C42D = C41D-C43D = C42D-C44D
 2.2 with sigma of 0.002
 C41D-C44D
 2.4 with sigma of 0.002
 C38B-C39B = C38B-C39D
 1.51 with sigma of 0.005
 C44D-C30B_$1
 2.5 with sigma of 0.002
 C39B-C40B \\sim C40B-C41B \\sim C41B-C42B \\sim C42B-C43B \\sim C43B-C44B
\\sim C39D-C40D \\sim C40D-
 C41D \\sim C41D-C42D \\sim C42D-C43D \\sim C43D-C44D
 with sigma of 0.02
 C38B-C39B \\sim C38B-C39D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B \\sim C44B \\sim C39D \\sim
C40D \\sim C41D \\sim C42D \\sim C43D \\sim C44D: within 1.7A with sigma of
0.002 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(H38A)=Sof(H38B)=Sof(C39D)=Sof(H39C)=Sof(H39D)=Sof(C40D)=Sof(H40C)=
 Sof(H40D)=Sof(C41D)=Sof(H41C)=Sof(H41D)=Sof(C42D)=Sof(H42C)=Sof(H42D)=
 Sof(C43D)=Sof(H43C)=Sof(H43D)=Sof(C44D)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C40B)=Sof(H40A)=
 Sof(H40B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(C42B)=Sof(H42A)=Sof(H42B)=
 Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Fixed Sof: C1E(0.5) H1E(0.5) Cl1E(0.5) Cl2E(0.5) Cl3E(0.5)
5.a Ternary CH refined with riding coordinates:
 C1E(H1E)
5.b Secondary CH2 refined with riding coordinates:
 C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,
 H33D), C34A(H34C,H34D), C35A(H35C,H35D), C37A(H37C,H37D), C38A(H38E,H38F),
 C39A(H39E,H39F), C40A(H40E,H40F), C41A(H41E,H41F), C42A(H42E,H42F), C43A(H43E,
 H43F), C29B(H29A,H29B), C30B(H30A,H30B), C31B(H31A,H31B), C32B(H32A,H32B),
 C33B(H33A,H33B), C34B(H34A,H34B), C35B(H35A,H35B), C37B(H37A,H37B), C38B(H38C,
 H38D), C38B(H38A,H38B), C39B(H39A,H39B), C40B(H40A,H40B), C41B(H41A,H41B),
 C42B(H42A,H42B), C43B(H43A,H43B), C39D(H39C,H39D), C40D(H40C,H40D), C41D(H41C,
 H41D), C42D(H42C,H42D), C43D(H43C,H43D)
5.c Me refined with riding coordinates:
 C44B(H44A,H44B,H44C), C44D(H44D,H44E,H44F), C5C(H5CA,H5CB,H5CC), C6C(H6CA,
 H6CB,H6CC), C2C(H2CA,H2CB,H2CC), C3C(H3CA,H3CB,H3CC)
5.d Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C7A(H7A), C13A(H13A), C14A(H14A), C15A(H15A), C18A(H18A),
 C20A(H20A), C25A(H25A), C27A(H27A), C2B(H2B), C7B(H7B), C13B(H13B), C14B(H14B),
  C15B(H15B), C18B(H18B), C20B(H20B), C25B(H25B), C27B(H27B)
5.e Idealised Me refined as rotating group:
 C36A(H36D,H36E,H36F), C44A(H44G,H44H,H44I), C36B(H36A,H36B,H36C)
;
_olex2_submission_original_sample_id IDTB-TeNF
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3383(3)
_cell_length_b                   17.6646(5)
_cell_length_c                   25.5872(7)
_cell_angle_alpha                72.040(1)
_cell_angle_beta                 79.167(1)
_cell_angle_gamma                82.071(2)
_cell_volume                     4770.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.387
_cell_measurement_theta_max      54.902
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, chloroform'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1966
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1680
_exptl_absorpt_correction_T_max  0.2536
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.6625.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.835
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon III CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_diffrn_ambient_temperature      150
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'Metal Jet'
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_target            Ga
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_detector_area_resol_mean 10.42
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            161417
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         54.926
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             18059
_reflns_number_gt                16967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_cell_refinement       
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1659P)²+6.4141P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18059
_refine_ls_number_parameters     1247
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2496
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1A C 1.0938(3) 0.52073(18) -0.04407(11) 0.0310(6) Uani 1 1 d . . . . .
N1A N 0.7103(2) 0.55929(14) 0.28661(9) 0.0284(5) Uani 1 1 d . . . . .
O1A O 0.8598(2) 0.35885(13) 0.44238(9) 0.0412(5) Uani 1 1 d . . . . .
S1A S 1.02605(7) 0.59326(5) 0.13284(3) 0.0371(2) Uani 1 1 d . . . . .
C2A C 1.0894(3) 0.54818(19) 0.00174(11) 0.0343(6) Uani 1 1 d . . . . .
H2A H 1.148407 0.580496 0.003177 0.041 Uiso 1 1 calc R U . . .
N2A N 0.7222(2) 0.60289(13) 0.36871(9) 0.0270(5) Uani 1 1 d . . . . .
O2A O 0.7741(2) 0.30801(12) 0.52687(10) 0.0434(5) Uani 1 1 d . . . . .
S2A S 0.63052(6) 0.56476(4) 0.34461(3) 0.02959(18) Uani 1 1 d . . . . .
C3A C 0.9955(2) 0.52653(17) 0.04526(11) 0.0281(5) Uani 1 1 d . . . . .
N3A N 0.8181(2) 0.36273(14) 0.48907(10) 0.0316(5) Uani 1 1 d . . . . .
O3A O 0.7435(2) 0.45430(13) 0.66258(9) 0.0455(6) Uani 1 1 d . . . . .
C4A C 0.9644(3) 0.54375(17) 0.09844(11) 0.0297(6) Uani 1 1 d . . . . .
N4A N 0.8152(2) 0.49660(14) 0.62810(9) 0.0317(5) Uani 1 1 d . . . . .
O4A O 0.8933(2) 0.52856(12) 0.63880(8) 0.0347(5) Uani 1 1 d . . . . .
C5A C 0.8614(3) 0.51115(17) 0.12817(11) 0.0300(6) Uani 1 1 d . . . . .
N5A N 0.7651(2) 0.67167(13) 0.62092(9) 0.0281(5) Uani 1 1 d . . . . .
O5A O 0.68189(18) 0.63274(12) 0.62251(8) 0.0329(4) Uani 1 1 d . . . . .
C6A C 0.8158(3) 0.46120(19) 0.09810(11) 0.0351(6) Uani 1 1 d . . . . .
N6A N 1.0033(2) 0.88042(14) 0.49254(10) 0.0334(5) Uani 1 1 d . . . . .
O6A O 0.7836(2) 0.69182(13) 0.66010(8) 0.0419(5) Uani 1 1 d . . . . .
C7A C 0.8290(2) 0.52634(18) 0.18021(11) 0.0301(6) Uani 1 1 d . . . . .
H7A H 0.759218 0.508487 0.205907 0.036 Uiso 1 1 calc R U . . .
O7A O 0.9993(2) 0.90670(13) 0.53191(10) 0.0465(6) Uani 1 1 d . . . . .
C8A C 0.9107(2) 0.57030(17) 0.18938(11) 0.0281(5) Uani 1 1 d . . . . .
O8A O 1.0535(3) 0.91103(14) 0.44547(10) 0.0515(6) Uani 1 1 d . . . . .
C9A C 0.9134(2) 0.59635(16) 0.23756(10) 0.0260(5) Uani 1 1 d . . . . .
C10A C 0.8163(2) 0.58754(15) 0.28333(10) 0.0243(5) Uani 1 1 d . . . . .
C11A C 0.8234(2) 0.61274(15) 0.33101(10) 0.0236(5) Uani 1 1 d . . . . .
C12A C 0.9267(2) 0.64808(15) 0.33416(10) 0.0240(5) Uani 1 1 d . . . . .
C13A C 1.0149(3) 0.65990(16) 0.28758(10) 0.0277(5) Uani 1 1 d . . . . .
H13A H 1.082336 0.687021 0.286644 0.033 Uiso 1 1 calc R U . . .
C14A C 1.0091(3) 0.63376(17) 0.24192(11) 0.0301(6) Uani 1 1 d . . . . .
H14A H 1.074663 0.642145 0.212152 0.036 Uiso 1 1 calc R U . . .
C15A C 0.9414(2) 0.67770(15) 0.37948(10) 0.0234(5) Uani 1 1 d . . . . .
H15A H 0.982372 0.724947 0.367841 0.028 Uiso 1 1 calc R U . . .
C16A C 0.9075(2) 0.65028(15) 0.43524(10) 0.0231(5) Uani 1 1 d . . . . .
C17A C 0.8626(2) 0.57472(15) 0.47141(10) 0.0226(5) Uani 1 1 d . . . . .
C18A C 0.8573(2) 0.50410(16) 0.45838(11) 0.0259(5) Uani 1 1 d . . . . .
H18A H 0.876310 0.501660 0.421132 0.031 Uiso 1 1 calc R U . . .
C19A C 0.8233(2) 0.43824(15) 0.50166(11) 0.0268(5) Uani 1 1 d . . . . .
C20A C 0.8012(2) 0.43675(16) 0.55686(11) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.778387 0.389835 0.585431 0.033 Uiso 1 1 calc R U . . .
C21A C 0.8134(2) 0.50604(15) 0.56912(10) 0.0254(5) Uani 1 1 d . . . . .
C22A C 0.8398(2) 0.57713(14) 0.52742(10) 0.0221(5) Uani 1 1 d . . . . .
C23A C 0.8616(2) 0.65688(14) 0.52756(10) 0.0219(5) Uani 1 1 d . . . . .
C24A C 0.8427(2) 0.69879(15) 0.56724(10) 0.0234(5) Uani 1 1 d . . . . .
C25A C 0.8868(2) 0.77191(15) 0.55633(11) 0.0253(5) Uani 1 1 d . . . . .
H25A H 0.875265 0.798879 0.584032 0.030 Uiso 1 1 calc R U . . .
C26A C 0.9490(2) 0.80503(15) 0.50325(10) 0.0241(5) Uani 1 1 d . . . . .
C27A C 0.9608(2) 0.77083(15) 0.46049(10) 0.0237(5) Uani 1 1 d . . . . .
H27A H 0.998821 0.796524 0.424073 0.028 Uiso 1 1 calc R U . . .
C28A C 0.9145(2) 0.69710(14) 0.47298(10) 0.0216(5) Uani 1 1 d . . . . .
C29A C 0.6856(3) 0.48505(18) 0.08807(12) 0.0367(6) Uani 1 1 d . . . . .
H29C H 0.667666 0.455302 0.063831 0.044 Uiso 1 1 calc R U . . .
H29D H 0.632011 0.467999 0.124131 0.044 Uiso 1 1 calc R U . . .
C30A C 0.6551(3) 0.57338(19) 0.06176(13) 0.0399(7) Uani 1 1 d . . . . .
H30C H 0.712190 0.592376 0.027061 0.048 Uiso 1 1 calc R U . . .
H30D H 0.663793 0.603488 0.087466 0.048 Uiso 1 1 calc R U . . .
C31A C 0.5258(3) 0.5894(2) 0.04854(14) 0.0448(7) Uani 1 1 d . . . . .
H31C H 0.520089 0.562877 0.020316 0.054 Uiso 1 1 calc R U . . .
H31D H 0.470378 0.564830 0.082649 0.054 Uiso 1 1 calc R U . . .
C32A C 0.4839(3) 0.6774(2) 0.02716(15) 0.0487(8) Uani 1 1 d . . . . .
H32C H 0.539869 0.702402 -0.006588 0.058 Uiso 1 1 calc R U . . .
H32D H 0.487541 0.703882 0.055681 0.058 Uiso 1 1 calc R U . . .
C33A C 0.3550(3) 0.6919(2) 0.01311(16) 0.0507(8) Uani 1 1 d . . . . .
H33C H 0.352349 0.667583 -0.016666 0.061 Uiso 1 1 calc R U . . .
H33D H 0.299633 0.664644 0.046375 0.061 Uiso 1 1 calc R U . . .
C34A C 0.3111(3) 0.7784(2) -0.00544(15) 0.0500(8) Uani 1 1 d . . . . .
H34C H 0.371544 0.806815 -0.035854 0.060 Uiso 1 1 calc R U . . .
H34D H 0.304841 0.801171 0.025923 0.060 Uiso 1 1 calc R U . . .
C35A C 0.1893(4) 0.7938(3) -0.0257(2) 0.0734(13) Uani 1 1 d . . . . .
H35C H 0.197031 0.774002 -0.058530 0.088 Uiso 1 1 calc R U . . .
H35D H 0.130145 0.762627 0.003863 0.088 Uiso 1 1 calc R U . . .
C36A C 0.1413(4) 0.8795(3) -0.04108(19) 0.0637(10) Uani 1 1 d . . . . .
H36D H 0.199099 0.911070 -0.070412 0.096 Uiso 1 1 calc R U . . .
H36E H 0.129118 0.899070 -0.008355 0.096 Uiso 1 1 calc R U . . .
H36F H 0.064362 0.884758 -0.054539 0.096 Uiso 1 1 calc R U . . .
C37A C 0.8279(3) 0.36924(19) 0.13150(12) 0.0373(6) Uani 1 1 d . . . . .
H37C H 0.775299 0.361208 0.168002 0.045 Uiso 1 1 calc R U . . .
H37D H 0.797978 0.338611 0.110879 0.045 Uiso 1 1 calc R U . . .
C38A C 0.9535(4) 0.3358(3) 0.14110(19) 0.0628(10) Uani 1 1 d . . . . .
H38E H 0.992032 0.374821 0.151645 0.075 Uiso 1 1 calc R U . . .
H38F H 1.000435 0.329211 0.105794 0.075 Uiso 1 1 calc R U . . .
C39A C 0.9598(5) 0.2568(3) 0.1855(2) 0.0778(13) Uani 1 1 d . . . . .
H39E H 1.044556 0.242757 0.191949 0.093 Uiso 1 1 calc R U . . .
H39F H 0.911478 0.263743 0.220433 0.093 Uiso 1 1 calc R U . . .
C40A C 0.9183(4) 0.1895(3) 0.17425(19) 0.0694(12) Uani 1 1 d . . . . .
H40E H 0.953994 0.188542 0.136013 0.083 Uiso 1 1 calc R U . . .
H40F H 0.829657 0.197351 0.176107 0.083 Uiso 1 1 calc R U . . .
C41A C 0.9523(5) 0.1071(3) 0.2160(2) 0.0763(13) Uani 1 1 d . . . . .
H41E H 1.040623 0.101652 0.215216 0.092 Uiso 1 1 calc R U . . .
H41F H 0.914209 0.108594 0.253824 0.092 Uiso 1 1 calc R U . . .
C42A C 0.9196(5) 0.0359(3) 0.2073(2) 0.0806(15) Uani 1 1 d . . . . .
H42E H 0.946671 0.037855 0.167863 0.097 Uiso 1 1 calc R U . . .
H42F H 0.830646 0.036284 0.214428 0.097 Uiso 1 1 calc R U . . .
C43A C 0.9706(6) -0.0402(3) 0.2427(2) 0.0906(18) Uani 1 1 d . . . . .
H43E H 0.940283 -0.041428 0.281815 0.109 Uiso 1 1 calc R U . . .
H43F H 1.058913 -0.037345 0.237012 0.109 Uiso 1 1 calc R U . . .
C44A C 0.9504(5) -0.1190(3) 0.2369(2) 0.0916(17) Uani 1 1 d . . . . .
H44G H 0.982778 -0.121068 0.199047 0.137 Uiso 1 1 calc R U . . .
H44H H 0.863788 -0.125461 0.244475 0.137 Uiso 1 1 calc R U . . .
H44I H 0.991345 -0.162130 0.263536 0.137 Uiso 1 1 calc R U . . .
C1B C 0.6031(3) 0.00033(17) -0.03895(11) 0.0299(6) Uani 1 1 d . . . . .
N1B N 0.2281(2) 0.06143(14) 0.28640(9) 0.0291(5) Uani 1 1 d . . . . .
O1B O 0.3454(2) -0.13265(14) 0.44063(10) 0.0457(6) Uani 1 1 d . . . . .
S1B S 0.55798(7) 0.06884(5) 0.14045(3) 0.0362(2) Uani 1 1 d . . . . .
C2B C 0.6111(3) 0.01930(18) 0.00907(11) 0.0328(6) Uani 1 1 d . . . . .
H2B H 0.685220 0.031385 0.015548 0.039 Uiso 1 1 calc R U . . .
N2B N 0.2377(2) 0.10852(14) 0.36714(9) 0.0286(5) Uani 1 1 d . . . . .
O2B O 0.2609(2) -0.18321(13) 0.52546(10) 0.0482(6) Uani 1 1 d . . . . .
S2B S 0.14668(6) 0.06906(4) 0.34362(3) 0.03083(18) Uani 1 1 d . . . . .
C3B C 0.5057(2) 0.01986(16) 0.04740(11) 0.0277(5) Uani 1 1 d . . . . .
N3B N 0.3073(2) -0.12916(14) 0.48773(11) 0.0341(5) Uani 1 1 d . . . . .
O3B O 0.2432(2) -0.03941(13) 0.66199(9) 0.0448(5) Uani 1 1 d . . . . .
C4B C 0.4801(3) 0.03774(17) 0.10055(11) 0.0291(6) Uani 1 1 d . . . . .
N4B N 0.3173(2) 0.00107(14) 0.62762(10) 0.0316(5) Uani 1 1 d . . . . .
O4B O 0.39867(19) 0.03063(12) 0.63832(8) 0.0345(4) Uani 1 1 d . . . . .
C5B C 0.3626(2) 0.02802(17) 0.12425(11) 0.0297(6) Uani 1 1 d . . . . .
N5B N 0.2783(2) 0.17549(13) 0.62098(9) 0.0286(5) Uani 1 1 d . . . . .
O5B O 0.19288(17) 0.13875(12) 0.62277(8) 0.0329(4) Uani 1 1 d . . . . .
C6B C 0.2944(3) 0.00571(19) 0.08639(11) 0.0349(6) Uani 1 1 d . . . . .
N6B N 0.5228(2) 0.38089(14) 0.49339(10) 0.0306(5) Uani 1 1 d . . . . .
O6B O 0.3001(2) 0.19488(14) 0.66015(8) 0.0416(5) Uani 1 1 d . . . . .
C7B C 0.3327(3) 0.04576(18) 0.17513(11) 0.0318(6) Uani 1 1 d . . . . .
H7B H 0.254751 0.041704 0.196834 0.038 Uiso 1 1 calc R U . . .
O7B O 0.5187(2) 0.40739(13) 0.53262(9) 0.0391(5) Uani 1 1 d . . . . .
C8B C 0.4282(3) 0.06961(16) 0.19018(11) 0.0290(6) Uani 1 1 d . . . . .
O8B O 0.5753(2) 0.41076(14) 0.44646(9) 0.0468(6) Uani 1 1 d . . . . .
C9B C 0.4334(3) 0.09565(16) 0.23824(10) 0.0275(5) Uani 1 1 d . . . . .
C10B C 0.3338(2) 0.08949(15) 0.28320(10) 0.0247(5) Uani 1 1 d . . . . .
C11B C 0.3400(2) 0.11623(15) 0.33032(10) 0.0252(5) Uani 1 1 d . . . . .
C12B C 0.4442(2) 0.15001(15) 0.33402(10) 0.0262(5) Uani 1 1 d . . . . .
C13B C 0.5354(3) 0.15861(16) 0.28846(11) 0.0303(6) Uani 1 1 d . . . . .
H13B H 0.603836 0.184560 0.287930 0.036 Uiso 1 1 calc R U . . .
C14B C 0.5309(3) 0.13068(18) 0.24329(11) 0.0314(6) Uani 1 1 d . . . . .
H14B H 0.598502 0.136102 0.214545 0.038 Uiso 1 1 calc R U . . .
C15B C 0.4576(2) 0.18023(15) 0.37927(10) 0.0252(5) Uani 1 1 d . . . . .
H15B H 0.499874 0.226912 0.367857 0.030 Uiso 1 1 calc R U . . .
C16B C 0.4204(2) 0.15344(15) 0.43494(10) 0.0246(5) Uani 1 1 d . . . . .
C17B C 0.3709(2) 0.07919(15) 0.47090(10) 0.0240(5) Uani 1 1 d . . . . .
C18B C 0.3609(2) 0.00944(16) 0.45764(11) 0.0270(5) Uani 1 1 d . . . . .
H18B H 0.381580 0.006543 0.420525 0.032 Uiso 1 1 calc R U . . .
C19B C 0.3196(2) -0.05514(15) 0.50073(12) 0.0284(5) Uani 1 1 d . . . . .
C20B C 0.2965(3) -0.05654(16) 0.55593(12) 0.0297(6) Uani 1 1 d . . . . .
H20B H 0.268890 -0.102392 0.584265 0.036 Uiso 1 1 calc R U . . .
C21B C 0.3152(2) 0.01144(16) 0.56853(11) 0.0269(5) Uani 1 1 d . . . . .
C22B C 0.3473(2) 0.08143(15) 0.52692(10) 0.0235(5) Uani 1 1 d . . . . .
C23B C 0.3732(2) 0.16039(15) 0.52725(10) 0.0224(5) Uani 1 1 d . . . . .
C24B C 0.3566(2) 0.20176(15) 0.56714(10) 0.0242(5) Uani 1 1 d . . . . .
C25B C 0.4033(2) 0.27391(15) 0.55651(11) 0.0250(5) Uani 1 1 d . . . . .
H25B H 0.393357 0.300485 0.584362 0.030 Uiso 1 1 calc R U . . .
C26B C 0.4658(2) 0.30659(14) 0.50354(10) 0.0238(5) Uani 1 1 d . . . . .
C27B C 0.4765(2) 0.27281(15) 0.46077(10) 0.0237(5) Uani 1 1 d . . . . .
H27B H 0.515399 0.298216 0.424467 0.028 Uiso 1 1 calc R U . . .
C28B C 0.4279(2) 0.19990(15) 0.47290(10) 0.0224(5) Uani 1 1 d . . . . .
C29B C 0.2408(3) -0.07455(19) 0.11428(12) 0.0364(6) Uani 1 1 d . . . . .
H29A H 0.176698 -0.068935 0.145298 0.044 Uiso 1 1 calc R U . . .
H29B H 0.202940 -0.088421 0.086980 0.044 Uiso 1 1 calc R U . . .
C30B C 0.3321(3) -0.14224(19) 0.13661(13) 0.0375(6) Uani 1 1 d . . . . .
H30A H 0.363821 -0.130411 0.166494 0.045 Uiso 1 1 calc R U . . .
H30B H 0.400424 -0.143658 0.106384 0.045 Uiso 1 1 calc R U . . .
C31B C 0.2852(3) -0.2254(2) 0.15974(14) 0.0446(7) Uani 1 1 d . . . . .
H31A H 0.218043 -0.225013 0.190631 0.054 Uiso 1 1 calc R U . . .
H31B H 0.252983 -0.237784 0.130192 0.054 Uiso 1 1 calc R U . . .
C32B C 0.3828(3) -0.2911(2) 0.18089(14) 0.0448(7) Uani 1 1 d . . . . .
H32A H 0.454940 -0.285566 0.151834 0.054 Uiso 1 1 calc R U . . .
H32B H 0.405895 -0.282884 0.214049 0.054 Uiso 1 1 calc R U . . .
C33B C 0.3460(3) -0.3751(2) 0.19598(14) 0.0452(7) Uani 1 1 d . . . . .
H33A H 0.322744 -0.383435 0.162900 0.054 Uiso 1 1 calc R U . . .
H33B H 0.274233 -0.380902 0.225226 0.054 Uiso 1 1 calc R U . . .
C34B C 0.4439(3) -0.4392(2) 0.21657(15) 0.0467(8) Uani 1 1 d . . . . .
H34A H 0.517547 -0.430979 0.188416 0.056 Uiso 1 1 calc R U . . .
H34B H 0.463194 -0.433017 0.251111 0.056 Uiso 1 1 calc R U . . .
C35B C 0.4110(3) -0.5238(2) 0.22818(15) 0.0509(8) Uani 1 1 d . . . . .
H35A H 0.333221 -0.530407 0.253600 0.061 Uiso 1 1 calc R U . . .
H35B H 0.399106 -0.531490 0.192856 0.061 Uiso 1 1 calc R U . . .
C36B C 0.5025(4) -0.5876(3) 0.25335(17) 0.0617(10) Uani 1 1 d . . . . .
H36A H 0.580996 -0.580024 0.229531 0.093 Uiso 1 1 calc R U . . .
H36B H 0.477753 -0.640080 0.256718 0.093 Uiso 1 1 calc R U . . .
H36C H 0.508592 -0.584286 0.290282 0.093 Uiso 1 1 calc R U . . .
C37B C 0.1947(3) 0.0725(2) 0.06545(13) 0.0406(7) Uani 1 1 d . . . . .
H37A H 0.159197 0.058572 0.037447 0.049 Uiso 1 1 calc R U . . .
H37B H 0.129918 0.073911 0.097108 0.049 Uiso 1 1 calc R U . . .
C38B C 0.2399(4) 0.1567(2) 0.03941(18) 0.0600(10) Uani 1 1 d D . . . .
H38C H 0.257700 0.175481 0.069539 0.072 Uiso 0.873(4) 1 calc R U P A -1
H38D H 0.316517 0.152347 0.014135 0.072 Uiso 0.873(4) 1 calc R U P A -1
H38A H 0.172386 0.195779 0.046906 0.072 Uiso 0.127(4) 1 calc R U P A -2
H38B H 0.304185 0.160259 0.059700 0.072 Uiso 0.127(4) 1 calc R U P A -2
C39B C 0.1541(5) 0.2191(3) 0.0073(2) 0.0675(10) Uani 0.873(4) 1 d D U P A -1
H39A H 0.187283 0.271582 -0.002896 0.081 Uiso 0.873(4) 1 calc R U P A -1
H39B H 0.076550 0.221949 0.032244 0.081 Uiso 0.873(4) 1 calc R U P A -1
C40B C 0.1290(5) 0.2056(3) -0.0453(2) 0.0714(9) Uani 0.873(4) 1 d D U P A -1
H40A H 0.106145 0.150298 -0.035786 0.086 Uiso 0.873(4) 1 calc R U P A -1
H40B H 0.058271 0.242025 -0.057329 0.086 Uiso 0.873(4) 1 calc R U P A -1
C41B C 0.2288(5) 0.2175(4) -0.0934(2) 0.0785(10) Uani 0.873(4) 1 d D U P A -1
H41A H 0.297654 0.177965 -0.083108 0.094 Uiso 0.873(4) 1 calc R U P A -1
H41B H 0.256210 0.271449 -0.101893 0.094 Uiso 0.873(4) 1 calc R U P A -1
C42B C 0.1907(6) 0.2087(4) -0.1462(2) 0.0823(10) Uani 0.873(4) 1 d D U P A -1
H42A H 0.119783 0.247260 -0.154509 0.099 Uiso 0.873(4) 1 calc R U P A -1
H42B H 0.162771 0.154640 -0.136306 0.099 Uiso 0.873(4) 1 calc R U P A -1
C43B C 0.2809(6) 0.2199(4) -0.2012(3) 0.0898(13) Uani 0.873(4) 1 d D U P A -1
H43A H 0.236244 0.226613 -0.232329 0.108 Uiso 0.873(4) 1 calc R U P A -1
H43B H 0.322028 0.268998 -0.208856 0.108 Uiso 0.873(4) 1 calc R U P A -1
C44B C 0.3705(6) 0.1519(4) -0.1983(4) 0.111(2) Uani 0.873(4) 1 d D U P A -1
H44A H 0.425972 0.160796 -0.233599 0.166 Uiso 0.873(4) 1 calc R U P A -1
H44B H 0.415828 0.145750 -0.168011 0.166 Uiso 0.873(4) 1 calc R U P A -1
H44C H 0.330113 0.103398 -0.191465 0.166 Uiso 0.873(4) 1 calc R U P A -1
C39D C 0.288(3) 0.184(2) -0.0217(3) 0.0715(13) Uani 0.127(4) 1 d D U P A -2
H39C H 0.366319 0.153215 -0.028928 0.086 Uiso 0.127(4) 1 calc R U P A -2
H39D H 0.302089 0.240873 -0.032614 0.086 Uiso 0.127(4) 1 calc R U P A -2
C40D C 0.203(2) 0.172(2) -0.0567(9) 0.0751(11) Uani 0.127(4) 1 d D U P A -2
H40C H 0.127932 0.207950 -0.056290 0.090 Uiso 0.127(4) 1 calc R U P A -2
H40D H 0.184032 0.115819 -0.047277 0.090 Uiso 0.127(4) 1 calc R U P A -2
C41D C 0.291(3) 0.1974(12) -0.1103(5) 0.0795(11) Uani 0.127(4) 1 d D U P A -2
H41C H 0.268544 0.251790 -0.133774 0.095 Uiso 0.127(4) 1 calc R U P A -2
H41D H 0.375289 0.192728 -0.104030 0.095 Uiso 0.127(4) 1 calc R U P A -2
C42D C 0.2650(11) 0.1335(17) -0.1321(10) 0.0819(14) Uani 0.127(4) 1 d D U P A
-2
H42C H 0.268431 0.150967 -0.173001 0.098 Uiso 0.127(4) 1 calc R U P A -2
H42D H 0.187570 0.110788 -0.113697 0.098 Uiso 0.127(4) 1 calc R U P A -2
C43D C 0.373(3) 0.0783(13) -0.1136(13) 0.083(2) Uani 0.127(4) 1 d D U P A -2
H43C H 0.380272 0.071351 -0.074398 0.100 Uiso 0.127(4) 1 calc R U P A -2
H43D H 0.375855 0.025741 -0.120236 0.100 Uiso 0.127(4) 1 calc R U P A -2
C44D C 0.4622(10) 0.132(2) -0.1545(13) 0.124(9) Uani 0.127(4) 1 d D U P A -2
H44D H 0.544314 0.107606 -0.150433 0.185 Uiso 0.127(4) 1 calc R U P A -2
H44E H 0.448046 0.139113 -0.192442 0.185 Uiso 0.127(4) 1 calc R U P A -2
H44F H 0.452393 0.184009 -0.147322 0.185 Uiso 0.127(4) 1 calc R U P A -2
O2C O 0.1958(3) 0.74452(19) 0.34073(14) 0.0679(8) Uani 1 1 d . . . . .
C4C C 0.2843(3) 0.7788(2) 0.33312(13) 0.0425(7) Uani 1 1 d . . . . .
C5C C 0.3998(4) 0.7324(3) 0.3437(2) 0.0805(16) Uani 1 1 d . . . . .
H5CA H 0.463010 0.768858 0.335540 0.121 Uiso 1 1 calc R U . . .
H5CB H 0.392894 0.700291 0.382763 0.121 Uiso 1 1 calc R U . . .
H5CC H 0.420648 0.696998 0.319787 0.121 Uiso 1 1 calc R U . . .
C6C C 0.2804(7) 0.8676(3) 0.3141(3) 0.0944(18) Uani 1 1 d . . . . .
H6CA H 0.361374 0.884124 0.310322 0.142 Uiso 1 1 calc R U . . .
H6CB H 0.251723 0.887762 0.278083 0.142 Uiso 1 1 calc R U . . .
H6CC H 0.225483 0.889426 0.341414 0.142 Uiso 1 1 calc R U . . .
C1C C 0.8045(3) 0.2786(2) 0.33615(14) 0.0433(7) Uani 1 1 d . . . . .
O1C O 0.7124(3) 0.2467(2) 0.34283(15) 0.0768(9) Uani 1 1 d . . . . .
C2C C 0.9165(4) 0.2269(3) 0.3469(2) 0.0738(14) Uani 1 1 d . . . . .
H2CA H 0.983469 0.260162 0.339910 0.111 Uiso 1 1 calc R U . . .
H2CB H 0.906784 0.193523 0.385632 0.111 Uiso 1 1 calc R U . . .
H2CC H 0.933754 0.192706 0.322120 0.111 Uiso 1 1 calc R U . . .
C3C C 0.8060(7) 0.3659(3) 0.3180(2) 0.0921(19) Uani 1 1 d . . . . .
H3CA H 0.888173 0.379944 0.315027 0.138 Uiso 1 1 calc R U . . .
H3CB H 0.778991 0.387557 0.281641 0.138 Uiso 1 1 calc R U . . .
H3CC H 0.751973 0.388431 0.345141 0.138 Uiso 1 1 calc R U . . .
C1E C 0.3391(11) 0.3097(10) 0.1461(4) 0.108(5) Uani 0.5 1 d . . P . .
H1E H 0.326588 0.258377 0.139889 0.130 Uiso 0.5 1 calc R U P . .
Cl1E Cl 0.4896(3) 0.3127(2) 0.13386(12) 0.1000(9) Uani 0.5 1 d . . P . .
Cl2E Cl 0.2762(2) 0.29992(15) 0.21302(10) 0.0793(6) Uani 0.5 1 d . . P . .
Cl3E Cl 0.2719(4) 0.3790(5) 0.09893(14) 0.230(4) Uani 0.5 1 d . . P . .


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
C1A C2A 1.391(4) . ?
C1A C3A 1.408(4) 2_765 ?
C1A C6A 1.533(4) 2_765 ?
N1A S2A 1.609(2) . ?
N1A C10A 1.342(4) . ?
O1A N3A 1.219(3) . ?
S1A C4A 1.704(3) . ?
S1A C8A 1.744(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.387(4) . ?
N2A S2A 1.614(2) . ?
N2A C11A 1.346(3) . ?
O2A N3A 1.222(3) . ?
C3A C4A 1.454(3) . ?
N3A C19A 1.476(3) . ?
O3A N4A 1.221(3) . ?
C4A C5A 1.362(4) . ?
N4A O4A 1.225(3) . ?
N4A C21A 1.470(3) . ?
C5A C6A 1.527(4) . ?
C5A C7A 1.410(4) . ?
N5A O5A 1.229(3) . ?
N5A O6A 1.223(3) . ?
N5A C24A 1.465(3) . ?
C6A C29A 1.525(4) . ?
C6A C37A 1.586(4) . ?
N6A O7A 1.224(3) . ?
N6A O8A 1.221(3) . ?
N6A C26A 1.472(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.382(4) . ?
C8A C9A 1.449(3) . ?
C9A C10A 1.434(4) . ?
C9A C14A 1.384(4) . ?
C10A C11A 1.440(3) . ?
C11A C12A 1.427(4) . ?
C12A C13A 1.386(4) . ?
C12A C15A 1.455(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.397(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.355(4) . ?
C16A C17A 1.465(3) . ?
C16A C28A 1.471(3) . ?
C17A C18A 1.398(4) . ?
C17A C22A 1.420(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(4) . ?
C19A C20A 1.380(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.384(4) . ?
C21A C22A 1.401(4) . ?
C22A C23A 1.465(3) . ?
C23A C24A 1.401(3) . ?
C23A C28A 1.416(3) . ?
C24A C25A 1.378(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.395(4) . ?
C26A C27A 1.382(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.394(4) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.516(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.535(5) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.520(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.538(5) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.497(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.527(5) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.493(6) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.499(5) . ?
C38A H38E 0.9900 . ?
C38A H38F 0.9900 . ?
C38A C39A 1.506(6) . ?
C39A H39E 0.9900 . ?
C39A H39F 0.9900 . ?
C39A C40A 1.461(7) . ?
C40A H40E 0.9900 . ?
C40A H40F 0.9900 . ?
C40A C41A 1.564(7) . ?
C41A H41E 0.9900 . ?
C41A H41F 0.9900 . ?
C41A C42A 1.450(8) . ?
C42A H42E 0.9900 . ?
C42A H42F 0.9900 . ?
C42A C43A 1.480(7) . ?
C43A H43E 0.9900 . ?
C43A H43F 0.9900 . ?
C43A C44A 1.497(8) . ?
C44A H44G 0.9800 . ?
C44A H44H 0.9800 . ?
C44A H44I 0.9800 . ?
C1B C2B 1.391(4) . ?
C1B C3B 1.402(4) 2_655 ?
C1B C6B 1.533(4) 2_655 ?
N1B S2B 1.610(2) . ?
N1B C10B 1.339(4) . ?
O1B N3B 1.219(3) . ?
S1B C4B 1.716(3) . ?
S1B C8B 1.757(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.397(4) . ?
N2B S2B 1.613(2) . ?
N2B C11B 1.344(3) . ?
O2B N3B 1.224(3) . ?
C3B C4B 1.458(3) . ?
N3B C19B 1.475(3) . ?
O3B N4B 1.221(3) . ?
C4B C5B 1.366(4) . ?
N4B O4B 1.231(3) . ?
N4B C21B 1.470(3) . ?
C5B C6B 1.514(4) . ?
C5B C7B 1.402(4) . ?
N5B O5B 1.225(3) . ?
N5B O6B 1.229(3) . ?
N5B C24B 1.470(3) . ?
C6B C29B 1.529(4) . ?
C6B C37B 1.557(4) . ?
N6B O7B 1.223(3) . ?
N6B O8B 1.226(3) . ?
N6B C26B 1.472(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.372(4) . ?
C8B C9B 1.453(3) . ?
C9B C10B 1.442(4) . ?
C9B C14B 1.383(4) . ?
C10B C11B 1.440(3) . ?
C11B C12B 1.426(4) . ?
C12B C13B 1.390(4) . ?
C12B C15B 1.455(3) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.401(4) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.358(4) . ?
C16B C17B 1.465(4) . ?
C16B C28B 1.472(3) . ?
C17B C18B 1.399(4) . ?
C17B C22B 1.420(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.383(4) . ?
C19B C20B 1.380(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.388(4) . ?
C21B C22B 1.400(4) . ?
C22B C23B 1.467(3) . ?
C23B C24B 1.400(3) . ?
C23B C28B 1.415(3) . ?
C24B C25B 1.378(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.393(4) . ?
C26B C27B 1.379(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.394(4) . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30B 1.512(4) . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C31B 1.534(4) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C32B 1.532(5) . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C32B C33B 1.509(5) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33B C34B 1.516(5) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C34B C35B 1.516(5) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36B 1.497(6) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C37B C38B 1.546(5) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39B 1.510(4) . ?
C38B C39D 1.503(5) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.519(6) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C40B C41B 1.492(7) . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C41B C42B 1.551(7) . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C43B 1.552(7) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C43B C44B 1.455(8) . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C39D H39C 0.9900 . ?
C39D H39D 0.9900 . ?
C39D C40D 1.506(15) . ?
C40D H40C 0.9900 . ?
C40D H40D 0.9900 . ?
C40D C41D 1.517(15) . ?
C41D H41C 0.9900 . ?
C41D H41D 0.9900 . ?
C41D C42D 1.486(15) . ?
C42D H42C 0.9900 . ?
C42D H42D 0.9900 . ?
C42D C43D 1.509(14) . ?
C43D H43C 0.9900 . ?
C43D H43D 0.9900 . ?
C43D C44D 1.508(15) . ?
C44D H44D 0.9800 . ?
C44D H44E 0.9800 . ?
C44D H44F 0.9800 . ?
O2C C4C 1.197(4) . ?
C4C C5C 1.470(5) . ?
C4C C6C 1.490(6) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C1C O1C 1.214(5) . ?
C1C C2C 1.476(5) . ?
C1C C3C 1.468(6) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C1E H1E 1.0000 . ?
C1E Cl1E 1.681(13) . ?
C1E Cl2E 1.692(10) . ?
C1E Cl3E 1.648(13) . ?

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
C2A C1A C3A 120.1(3) . 2_765 ?
C2A C1A C6A 127.7(3) . 2_765 ?
C3A C1A C6A 112.2(2) 2_765 2_765 ?
C10A N1A S2A 107.08(17) . . ?
C4A S1A C8A 91.18(13) . . ?
C1A C2A H2A 121.3 . . ?
C3A C2A C1A 117.4(3) . . ?
C3A C2A H2A 121.3 . . ?
C11A N2A S2A 106.67(17) . . ?
N1A S2A N2A 100.68(12) . . ?
C1A C3A C4A 105.6(2) 2_765 . ?
C2A C3A C1A 122.5(2) . 2_765 ?
C2A C3A C4A 131.9(3) . . ?
O1A N3A O2A 124.8(2) . . ?
O1A N3A C19A 118.0(2) . . ?
O2A N3A C19A 117.2(2) . . ?
C3A C4A S1A 135.7(2) . . ?
C5A C4A S1A 112.6(2) . . ?
C5A C4A C3A 111.7(2) . . ?
O3A N4A O4A 125.1(2) . . ?
O3A N4A C21A 117.7(2) . . ?
O4A N4A C21A 117.1(2) . . ?
C4A C5A C6A 110.7(2) . . ?
C4A C5A C7A 113.1(2) . . ?
C7A C5A C6A 136.0(3) . . ?
O5A N5A C24A 116.9(2) . . ?
O6A N5A O5A 124.6(2) . . ?
O6A N5A C24A 118.5(2) . . ?
C1A C6A C37A 111.2(2) 2_765 . ?
C5A C6A C1A 99.6(2) . 2_765 ?
C5A C6A C37A 110.7(2) . . ?
C29A C6A C1A 112.6(2) . 2_765 ?
C29A C6A C5A 114.0(2) . . ?
C29A C6A C37A 108.6(2) . . ?
O7A N6A C26A 117.7(2) . . ?
O8A N6A O7A 124.3(2) . . ?
O8A N6A C26A 117.9(2) . . ?
C5A C7A H7A 124.0 . . ?
C8A C7A C5A 112.0(2) . . ?
C8A C7A H7A 124.0 . . ?
C7A C8A S1A 111.12(19) . . ?
C7A C8A C9A 129.8(2) . . ?
C9A C8A S1A 119.1(2) . . ?
C10A C9A C8A 122.9(2) . . ?
C14A C9A C8A 122.1(2) . . ?
C14A C9A C10A 115.1(2) . . ?
N1A C10A C9A 126.1(2) . . ?
N1A C10A C11A 112.7(2) . . ?
C9A C10A C11A 121.2(2) . . ?
N2A C11A C10A 112.9(2) . . ?
N2A C11A C12A 125.8(2) . . ?
C12A C11A C10A 121.2(2) . . ?
C11A C12A C15A 125.6(2) . . ?
C13A C12A C11A 115.6(2) . . ?
C13A C12A C15A 118.6(2) . . ?
C12A C13A H13A 118.5 . . ?
C12A C13A C14A 123.0(3) . . ?
C14A C13A H13A 118.5 . . ?
C9A C14A C13A 123.8(2) . . ?
C9A C14A H14A 118.1 . . ?
C13A C14A H14A 118.1 . . ?
C12A C15A H15A 114.1 . . ?
C16A C15A C12A 131.8(2) . . ?
C16A C15A H15A 114.1 . . ?
C15A C16A C17A 132.4(2) . . ?
C15A C16A C28A 122.4(2) . . ?
C17A C16A C28A 105.2(2) . . ?
C18A C17A C16A 129.0(2) . . ?
C18A C17A C22A 121.1(2) . . ?
C22A C17A C16A 109.3(2) . . ?
C17A C18A H18A 121.3 . . ?
C19A C18A C17A 117.4(2) . . ?
C19A C18A H18A 121.3 . . ?
C18A C19A N3A 118.5(2) . . ?
C18A C19A C20A 124.0(2) . . ?
C20A C19A N3A 117.4(2) . . ?
C19A C20A H20A 121.2 . . ?
C19A C20A C21A 117.6(2) . . ?
C21A C20A H20A 121.2 . . ?
C20A C21A N4A 115.2(2) . . ?
C20A C21A C22A 122.0(2) . . ?
C22A C21A N4A 122.2(2) . . ?
C17A C22A C23A 108.0(2) . . ?
C21A C22A C17A 117.6(2) . . ?
C21A C22A C23A 134.1(2) . . ?
C24A C23A C22A 135.6(2) . . ?
C24A C23A C28A 117.2(2) . . ?
C28A C23A C22A 107.2(2) . . ?
C23A C24A N5A 122.2(2) . . ?
C25A C24A N5A 115.5(2) . . ?
C25A C24A C23A 122.1(2) . . ?
C24A C25A H25A 121.1 . . ?
C24A C25A C26A 117.8(2) . . ?
C26A C25A H25A 121.1 . . ?
C25A C26A N6A 118.0(2) . . ?
C27A C26A N6A 118.8(2) . . ?
C27A C26A C25A 123.2(2) . . ?
C26A C27A H27A 121.4 . . ?
C26A C27A C28A 117.3(2) . . ?
C28A C27A H27A 121.4 . . ?
C23A C28A C16A 109.5(2) . . ?
C27A C28A C16A 128.7(2) . . ?
C27A C28A C23A 121.8(2) . . ?
C6A C29A H29C 108.4 . . ?
C6A C29A H29D 108.4 . . ?
H29C C29A H29D 107.5 . . ?
C30A C29A C6A 115.5(3) . . ?
C30A C29A H29C 108.4 . . ?
C30A C29A H29D 108.4 . . ?
C29A C30A H30C 109.4 . . ?
C29A C30A H30D 109.4 . . ?
C29A C30A C31A 111.0(3) . . ?
H30C C30A H30D 108.0 . . ?
C31A C30A H30C 109.4 . . ?
C31A C30A H30D 109.4 . . ?
C30A C31A H31C 108.7 . . ?
C30A C31A H31D 108.7 . . ?
H31C C31A H31D 107.6 . . ?
C32A C31A C30A 114.3(3) . . ?
C32A C31A H31C 108.7 . . ?
C32A C31A H31D 108.7 . . ?
C31A C32A H32C 108.9 . . ?
C31A C32A H32D 108.9 . . ?
C31A C32A C33A 113.3(3) . . ?
H32C C32A H32D 107.7 . . ?
C33A C32A H32C 108.9 . . ?
C33A C32A H32D 108.9 . . ?
C32A C33A H33C 108.9 . . ?
C32A C33A H33D 108.9 . . ?
H33C C33A H33D 107.7 . . ?
C34A C33A C32A 113.6(3) . . ?
C34A C33A H33C 108.9 . . ?
C34A C33A H33D 108.9 . . ?
C33A C34A H34C 108.8 . . ?
C33A C34A H34D 108.8 . . ?
C33A C34A C35A 113.9(3) . . ?
H34C C34A H34D 107.7 . . ?
C35A C34A H34C 108.8 . . ?
C35A C34A H34D 108.8 . . ?
C34A C35A H35C 108.7 . . ?
C34A C35A H35D 108.7 . . ?
H35C C35A H35D 107.6 . . ?
C36A C35A C34A 114.3(4) . . ?
C36A C35A H35C 108.7 . . ?
C36A C35A H35D 108.7 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C6A C37A H37C 108.6 . . ?
C6A C37A H37D 108.6 . . ?
H37C C37A H37D 107.6 . . ?
C38A C37A C6A 114.6(3) . . ?
C38A C37A H37C 108.6 . . ?
C38A C37A H37D 108.6 . . ?
C37A C38A H38E 108.7 . . ?
C37A C38A H38F 108.7 . . ?
C37A C38A C39A 114.0(4) . . ?
H38E C38A H38F 107.6 . . ?
C39A C38A H38E 108.7 . . ?
C39A C38A H38F 108.7 . . ?
C38A C39A H39E 108.2 . . ?
C38A C39A H39F 108.2 . . ?
H39E C39A H39F 107.3 . . ?
C40A C39A C38A 116.5(4) . . ?
C40A C39A H39E 108.2 . . ?
C40A C39A H39F 108.2 . . ?
C39A C40A H40E 109.0 . . ?
C39A C40A H40F 109.0 . . ?
C39A C40A C41A 113.1(4) . . ?
H40E C40A H40F 107.8 . . ?
C41A C40A H40E 109.0 . . ?
C41A C40A H40F 109.0 . . ?
C40A C41A H41E 107.9 . . ?
C40A C41A H41F 107.9 . . ?
H41E C41A H41F 107.2 . . ?
C42A C41A C40A 117.7(4) . . ?
C42A C41A H41E 107.9 . . ?
C42A C41A H41F 107.9 . . ?
C41A C42A H42E 108.6 . . ?
C41A C42A H42F 108.6 . . ?
C41A C42A C43A 114.7(5) . . ?
H42E C42A H42F 107.6 . . ?
C43A C42A H42E 108.6 . . ?
C43A C42A H42F 108.6 . . ?
C42A C43A H43E 107.0 . . ?
C42A C43A H43F 107.0 . . ?
C42A C43A C44A 121.4(6) . . ?
H43E C43A H43F 106.7 . . ?
C44A C43A H43E 107.0 . . ?
C44A C43A H43F 107.0 . . ?
C43A C44A H44G 109.5 . . ?
C43A C44A H44H 109.5 . . ?
C43A C44A H44I 109.5 . . ?
H44G C44A H44H 109.5 . . ?
H44G C44A H44I 109.5 . . ?
H44H C44A H44I 109.5 . . ?
C2B C1B C3B 121.0(3) . 2_655 ?
C2B C1B C6B 127.1(3) . 2_655 ?
C3B C1B C6B 111.8(2) 2_655 2_655 ?
C10B N1B S2B 107.16(18) . . ?
C4B S1B C8B 90.86(13) . . ?
C1B C2B H2B 121.4 . . ?
C1B C2B C3B 117.3(3) . . ?
C3B C2B H2B 121.4 . . ?
C11B N2B S2B 106.82(17) . . ?
N1B S2B N2B 100.47(12) . . ?
C1B C3B C4B 106.0(2) 2_655 . ?
C2B C3B C1B 121.7(2) . 2_655 ?
C2B C3B C4B 132.4(3) . . ?
O1B N3B O2B 124.7(2) . . ?
O1B N3B C19B 117.9(2) . . ?
O2B N3B C19B 117.4(2) . . ?
C3B C4B S1B 136.7(2) . . ?
C5B C4B S1B 112.1(2) . . ?
C5B C4B C3B 111.2(2) . . ?
O3B N4B O4B 125.3(2) . . ?
O3B N4B C21B 118.0(2) . . ?
O4B N4B C21B 116.6(2) . . ?
C4B C5B C6B 110.8(2) . . ?
C4B C5B C7B 113.5(2) . . ?
C7B C5B C6B 135.6(3) . . ?
O5B N5B O6B 124.8(2) . . ?
O5B N5B C24B 117.2(2) . . ?
O6B N5B C24B 117.9(2) . . ?
C1B C6B C37B 111.3(2) 2_655 . ?
C5B C6B C1B 100.2(2) . 2_655 ?
C5B C6B C29B 111.9(2) . . ?
C5B C6B C37B 111.4(2) . . ?
C29B C6B C1B 110.9(2) . 2_655 ?
C29B C6B C37B 110.7(2) . . ?
O7B N6B O8B 124.0(2) . . ?
O7B N6B C26B 118.2(2) . . ?
O8B N6B C26B 117.8(2) . . ?
C5B C7B H7B 123.7 . . ?
C8B C7B C5B 112.6(2) . . ?
C8B C7B H7B 123.7 . . ?
C7B C8B S1B 110.97(19) . . ?
C7B C8B C9B 129.7(3) . . ?
C9B C8B S1B 119.3(2) . . ?
C10B C9B C8B 121.6(2) . . ?
C14B C9B C8B 123.0(2) . . ?
C14B C9B C10B 115.3(2) . . ?
N1B C10B C9B 126.3(2) . . ?
N1B C10B C11B 112.7(2) . . ?
C11B C10B C9B 121.0(2) . . ?
N2B C11B C10B 112.8(2) . . ?
N2B C11B C12B 125.9(2) . . ?
C12B C11B C10B 121.3(2) . . ?
C11B C12B C15B 125.2(2) . . ?
C13B C12B C11B 115.8(2) . . ?
C13B C12B C15B 118.9(2) . . ?
C12B C13B H13B 118.5 . . ?
C12B C13B C14B 122.9(3) . . ?
C14B C13B H13B 118.5 . . ?
C9B C14B C13B 123.6(3) . . ?
C9B C14B H14B 118.2 . . ?
C13B C14B H14B 118.2 . . ?
C12B C15B H15B 114.3 . . ?
C16B C15B C12B 131.3(2) . . ?
C16B C15B H15B 114.3 . . ?
C15B C16B C17B 132.6(2) . . ?
C15B C16B C28B 122.4(2) . . ?
C17B C16B C28B 105.0(2) . . ?
C18B C17B C16B 128.9(2) . . ?
C18B C17B C22B 121.0(2) . . ?
C22B C17B C16B 109.6(2) . . ?
C17B C18B H18B 121.3 . . ?
C19B C18B C17B 117.3(2) . . ?
C19B C18B H18B 121.3 . . ?
C18B C19B N3B 118.4(2) . . ?
C20B C19B N3B 117.5(2) . . ?
C20B C19B C18B 124.0(2) . . ?
C19B C20B H20B 121.2 . . ?
C19B C20B C21B 117.6(2) . . ?
C21B C20B H20B 121.2 . . ?
C20B C21B N4B 115.4(2) . . ?
C20B C21B C22B 121.8(2) . . ?
C22B C21B N4B 122.2(2) . . ?
C17B C22B C23B 107.7(2) . . ?
C21B C22B C17B 118.0(2) . . ?
C21B C22B C23B 134.1(2) . . ?
C24B C23B C22B 135.4(2) . . ?
C24B C23B C28B 117.2(2) . . ?
C28B C23B C22B 107.4(2) . . ?
C23B C24B N5B 122.4(2) . . ?
C25B C24B N5B 115.2(2) . . ?
C25B C24B C23B 122.1(2) . . ?
C24B C25B H25B 121.1 . . ?
C24B C25B C26B 117.8(2) . . ?
C26B C25B H25B 121.1 . . ?
C25B C26B N6B 117.7(2) . . ?
C27B C26B N6B 119.0(2) . . ?
C27B C26B C25B 123.3(2) . . ?
C26B C27B H27B 121.3 . . ?
C26B C27B C28B 117.4(2) . . ?
C28B C27B H27B 121.3 . . ?
C23B C28B C16B 109.6(2) . . ?
C27B C28B C16B 128.7(2) . . ?
C27B C28B C23B 121.7(2) . . ?
C6B C29B H29A 108.8 . . ?
C6B C29B H29B 108.8 . . ?
H29A C29B H29B 107.7 . . ?
C30B C29B C6B 113.8(2) . . ?
C30B C29B H29A 108.8 . . ?
C30B C29B H29B 108.8 . . ?
C29B C30B H30A 108.4 . . ?
C29B C30B H30B 108.4 . . ?
C29B C30B C31B 115.6(3) . . ?
H30A C30B H30B 107.4 . . ?
C31B C30B H30A 108.4 . . ?
C31B C30B H30B 108.4 . . ?
C30B C31B H31A 109.0 . . ?
C30B C31B H31B 109.0 . . ?
H31A C31B H31B 107.8 . . ?
C32B C31B C30B 112.8(3) . . ?
C32B C31B H31A 109.0 . . ?
C32B C31B H31B 109.0 . . ?
C31B C32B H32A 108.6 . . ?
C31B C32B H32B 108.6 . . ?
H32A C32B H32B 107.6 . . ?
C33B C32B C31B 114.6(3) . . ?
C33B C32B H32A 108.6 . . ?
C33B C32B H32B 108.6 . . ?
C32B C33B H33A 108.8 . . ?
C32B C33B H33B 108.8 . . ?
C32B C33B C34B 113.8(3) . . ?
H33A C33B H33B 107.7 . . ?
C34B C33B H33A 108.8 . . ?
C34B C33B H33B 108.8 . . ?
C33B C34B H34A 108.7 . . ?
C33B C34B H34B 108.7 . . ?
H34A C34B H34B 107.6 . . ?
C35B C34B C33B 114.3(3) . . ?
C35B C34B H34A 108.7 . . ?
C35B C34B H34B 108.7 . . ?
C34B C35B H35A 108.6 . . ?
C34B C35B H35B 108.6 . . ?
H35A C35B H35B 107.6 . . ?
C36B C35B C34B 114.6(3) . . ?
C36B C35B H35A 108.6 . . ?
C36B C35B H35B 108.6 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C6B C37B H37A 108.7 . . ?
C6B C37B H37B 108.7 . . ?
H37A C37B H37B 107.6 . . ?
C38B C37B C6B 114.2(3) . . ?
C38B C37B H37A 108.7 . . ?
C38B C37B H37B 108.7 . . ?
C37B C38B H38C 108.4 . . ?
C37B C38B H38D 108.4 . . ?
C37B C38B H38A 107.5 . . ?
C37B C38B H38B 107.5 . . ?
H38C C38B H38D 107.5 . . ?
H38A C38B H38B 107.0 . . ?
C39B C38B C37B 115.5(3) . . ?
C39B C38B H38C 108.4 . . ?
C39B C38B H38D 108.4 . . ?
C39D C38B C37B 119.4(14) . . ?
C39D C38B H38A 107.5 . . ?
C39D C38B H38B 107.5 . . ?
C38B C39B H39A 108.3 . . ?
C38B C39B H39B 108.3 . . ?
C38B C39B C40B 115.9(4) . . ?
H39A C39B H39B 107.4 . . ?
C40B C39B H39A 108.3 . . ?
C40B C39B H39B 108.3 . . ?
C39B C40B H40A 108.1 . . ?
C39B C40B H40B 108.1 . . ?
H40A C40B H40B 107.3 . . ?
C41B C40B C39B 116.8(5) . . ?
C41B C40B H40A 108.1 . . ?
C41B C40B H40B 108.1 . . ?
C40B C41B H41A 109.1 . . ?
C40B C41B H41B 109.1 . . ?
C40B C41B C42B 112.6(5) . . ?
H41A C41B H41B 107.8 . . ?
C42B C41B H41A 109.1 . . ?
C42B C41B H41B 109.1 . . ?
C41B C42B H42A 107.1 . . ?
C41B C42B H42B 107.1 . . ?
C41B C42B C43B 120.9(6) . . ?
H42A C42B H42B 106.8 . . ?
C43B C42B H42A 107.1 . . ?
C43B C42B H42B 107.1 . . ?
C42B C43B H43A 109.3 . . ?
C42B C43B H43B 109.3 . . ?
H43A C43B H43B 108.0 . . ?
C44B C43B C42B 111.4(6) . . ?
C44B C43B H43A 109.3 . . ?
C44B C43B H43B 109.3 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C38B C39D H39C 109.1 . . ?
C38B C39D H39D 109.1 . . ?
C38B C39D C40D 112.3(16) . . ?
H39C C39D H39D 107.9 . . ?
C40D C39D H39C 109.1 . . ?
C40D C39D H39D 109.1 . . ?
C39D C40D H40C 113.0 . . ?
C39D C40D H40D 113.0 . . ?
C39D C40D C41D 93.4(9) . . ?
H40C C40D H40D 110.4 . . ?
C41D C40D H40C 113.0 . . ?
C41D C40D H40D 113.0 . . ?
C40D C41D H41C 112.9 . . ?
C40D C41D H41D 112.9 . . ?
H41C C41D H41D 110.3 . . ?
C42D C41D C40D 94.2(9) . . ?
C42D C41D H41C 112.9 . . ?
C42D C41D H41D 112.9 . . ?
C41D C42D H42C 112.8 . . ?
C41D C42D H42D 112.8 . . ?
C41D C42D C43D 94.5(9) . . ?
H42C C42D H42D 110.3 . . ?
C43D C42D H42C 112.8 . . ?
C43D C42D H42D 112.8 . . ?
C42D C43D H43C 113.0 . . ?
C42D C43D H43D 113.0 . . ?
H43C C43D H43D 110.4 . . ?
C44D C43D C42D 93.7(9) . . ?
C44D C43D H43C 113.0 . . ?
C44D C43D H43D 113.0 . . ?
C43D C44D H44D 109.5 . . ?
C43D C44D H44E 109.5 . . ?
C43D C44D H44F 109.5 . . ?
H44D C44D H44E 109.5 . . ?
H44D C44D H44F 109.5 . . ?
H44E C44D H44F 109.5 . . ?
O2C C4C C5C 119.4(4) . . ?
O2C C4C C6C 121.7(4) . . ?
C5C C4C C6C 118.8(4) . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C4C C6C H6CA 109.5 . . ?
C4C C6C H6CB 109.5 . . ?
C4C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
O1C C1C C2C 118.0(4) . . ?
O1C C1C C3C 121.7(4) . . ?
C3C C1C C2C 120.3(4) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C1C C3C H3CA 109.5 . . ?
C1C C3C H3CB 109.5 . . ?
C1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
Cl1E C1E H1E 104.2 . . ?
Cl1E C1E Cl2E 114.4(7) . . ?
Cl2E C1E H1E 104.2 . . ?
Cl3E C1E H1E 104.2 . . ?
Cl3E C1E Cl1E 112.4(9) . . ?
Cl3E C1E Cl2E 115.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7A H7A N1A 0.95 2.44 2.991(3) 116.8 . yes
C20A H20A O2C 0.95 2.56 3.457(4) 158.1 2_666 yes
C25A H25A N2B 0.95 2.44 3.313(3) 152.6 2_666 yes
C7B H7B N1B 0.95 2.38 2.952(3) 118.3 . yes
C25B H25B N2A 0.95 2.48 3.334(3) 150.3 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C1A -0.5(5) . . . 2_765 ?
C1A C2A C3A C4A 179.5(3) . . . . ?
C1A C3A C4A S1A 177.6(3) 2_765 . . . ?
C1A C3A C4A C5A -1.2(3) 2_765 . . . ?
C1A C6A C29A C30A -62.5(3) 2_765 . . . ?
C1A C6A C37A C38A 51.6(4) 2_765 . . . ?
N1A C10A C11A N2A -0.2(3) . . . . ?
N1A C10A C11A C12A -177.0(2) . . . . ?
O1A N3A C19A C18A 10.0(4) . . . . ?
O1A N3A C19A C20A -165.9(3) . . . . ?
S1A C4A C5A C6A -174.9(2) . . . . ?
S1A C4A C5A C7A 0.5(3) . . . . ?
S1A C8A C9A C10A 173.3(2) . . . . ?
S1A C8A C9A C14A -4.9(4) . . . . ?
C2A C3A C4A S1A -2.4(6) . . . . ?
C2A C3A C4A C5A 178.7(3) . . . . ?
N2A C11A C12A C13A -173.1(2) . . . . ?
N2A C11A C12A C15A 1.7(4) . . . . ?
O2A N3A C19A C18A -171.4(3) . . . . ?
O2A N3A C19A C20A 12.7(4) . . . . ?
S2A N1A C10A C9A -177.6(2) . . . . ?
S2A N1A C10A C11A -0.2(3) . . . . ?
S2A N2A C11A C10A 0.4(3) . . . . ?
S2A N2A C11A C12A 177.1(2) . . . . ?
C3A C1A C2A C3A 0.5(5) 2_765 . . . ?
C3A C4A C5A C6A 4.3(4) . . . . ?
C3A C4A C5A C7A 179.6(2) . . . . ?
N3A C19A C20A C21A 176.0(2) . . . . ?
O3A N4A C21A C20A -42.3(4) . . . . ?
O3A N4A C21A C22A 146.7(3) . . . . ?
C4A S1A C8A C7A -0.4(2) . . . . ?
C4A S1A C8A C9A 178.4(2) . . . . ?
C4A C5A C6A C1A -5.1(3) . . . 2_765 ?
C4A C5A C6A C29A -125.3(3) . . . . ?
C4A C5A C6A C37A 112.0(3) . . . . ?
C4A C5A C7A C8A -0.8(4) . . . . ?
N4A C21A C22A C17A 165.9(2) . . . . ?
N4A C21A C22A C23A -7.1(5) . . . . ?
O4A N4A C21A C20A 133.9(3) . . . . ?
O4A N4A C21A C22A -37.0(4) . . . . ?
C5A C6A C29A C30A 50.1(3) . . . . ?
C5A C6A C37A C38A -58.1(3) . . . . ?
C5A C7A C8A S1A 0.7(3) . . . . ?
C5A C7A C8A C9A -177.9(3) . . . . ?
N5A C24A C25A C26A -172.4(2) . . . . ?
O5A N5A C24A C23A -28.4(3) . . . . ?
O5A N5A C24A C25A 145.8(2) . . . . ?
C6A C1A C2A C3A 177.2(3) 2_765 . . . ?
C6A C5A C7A C8A 173.0(3) . . . . ?
C6A C29A C30A C31A 174.6(2) . . . . ?
C6A C37A C38A C39A 163.8(3) . . . . ?
N6A C26A C27A C28A 176.2(2) . . . . ?
O6A N5A C24A C23A 154.7(2) . . . . ?
O6A N5A C24A C25A -31.1(3) . . . . ?
C7A C5A C6A C1A -179.0(3) . . . 2_765 ?
C7A C5A C6A C29A 60.8(5) . . . . ?
C7A C5A C6A C37A -61.9(4) . . . . ?
C7A C8A C9A C10A -8.2(5) . . . . ?
C7A C8A C9A C14A 173.6(3) . . . . ?
O7A N6A C26A C25A 5.6(4) . . . . ?
O7A N6A C26A C27A -174.9(3) . . . . ?
C8A S1A C4A C3A -178.9(3) . . . . ?
C8A S1A C4A C5A -0.1(2) . . . . ?
C8A C9A C10A N1A -4.0(4) . . . . ?
C8A C9A C10A C11A 178.7(2) . . . . ?
C8A C9A C14A C13A 179.8(3) . . . . ?
O8A N6A C26A C25A -177.1(3) . . . . ?
O8A N6A C26A C27A 2.4(4) . . . . ?
C9A C10A C11A N2A 177.4(2) . . . . ?
C9A C10A C11A C12A 0.6(4) . . . . ?
C10A N1A S2A N2A 0.4(2) . . . . ?
C10A C9A C14A C13A 1.5(4) . . . . ?
C10A C11A C12A C13A 3.2(4) . . . . ?
C10A C11A C12A C15A 178.0(2) . . . . ?
C11A N2A S2A N1A -0.5(2) . . . . ?
C11A C12A C13A C14A -4.8(4) . . . . ?
C11A C12A C15A C16A 37.5(4) . . . . ?
C12A C13A C14A C9A 2.5(5) . . . . ?
C12A C15A C16A C17A 12.2(5) . . . . ?
C12A C15A C16A C28A -169.9(3) . . . . ?
C13A C12A C15A C16A -147.9(3) . . . . ?
C14A C9A C10A N1A 174.3(3) . . . . ?
C14A C9A C10A C11A -3.0(4) . . . . ?
C15A C12A C13A C14A 180.0(2) . . . . ?
C15A C16A C17A C18A 9.6(5) . . . . ?
C15A C16A C17A C22A -179.8(3) . . . . ?
C15A C16A C28A C23A 174.0(2) . . . . ?
C15A C16A C28A C27A -4.1(4) . . . . ?
C16A C17A C18A C19A 172.8(2) . . . . ?
C16A C17A C22A C21A -170.7(2) . . . . ?
C16A C17A C22A C23A 4.0(3) . . . . ?
C17A C16A C28A C23A -7.6(3) . . . . ?
C17A C16A C28A C27A 174.3(2) . . . . ?
C17A C18A C19A N3A -179.4(2) . . . . ?
C17A C18A C19A C20A -3.8(4) . . . . ?
C17A C22A C23A C24A 171.3(3) . . . . ?
C17A C22A C23A C28A -8.7(3) . . . . ?
C18A C17A C22A C21A 0.8(4) . . . . ?
C18A C17A C22A C23A 175.6(2) . . . . ?
C18A C19A C20A C21A 0.4(4) . . . . ?
C19A C20A C21A N4A -167.1(2) . . . . ?
C19A C20A C21A C22A 3.9(4) . . . . ?
C20A C21A C22A C17A -4.5(4) . . . . ?
C20A C21A C22A C23A -177.5(3) . . . . ?
C21A C22A C23A C24A -15.2(5) . . . . ?
C21A C22A C23A C28A 164.8(3) . . . . ?
C22A C17A C18A C19A 3.1(4) . . . . ?
C22A C23A C24A N5A -14.3(4) . . . . ?
C22A C23A C24A C25A 171.9(3) . . . . ?
C22A C23A C28A C16A 10.1(3) . . . . ?
C22A C23A C28A C27A -171.6(2) . . . . ?
C23A C24A C25A C26A 1.8(4) . . . . ?
C24A C23A C28A C16A -169.9(2) . . . . ?
C24A C23A C28A C27A 8.3(4) . . . . ?
C24A C25A C26A N6A -175.9(2) . . . . ?
C24A C25A C26A C27A 4.7(4) . . . . ?
C25A C26A C27A C28A -4.3(4) . . . . ?
C26A C27A C28A C16A 175.5(2) . . . . ?
C26A C27A C28A C23A -2.4(4) . . . . ?
C28A C16A C17A C18A -168.7(3) . . . . ?
C28A C16A C17A C22A 2.0(3) . . . . ?
C28A C23A C24A N5A 165.8(2) . . . . ?
C28A C23A C24A C25A -8.0(4) . . . . ?
C29A C6A C37A C38A 176.1(3) . . . . ?
C29A C30A C31A C32A 174.4(3) . . . . ?
C30A C31A C32A C33A 178.8(3) . . . . ?
C31A C32A C33A C34A 177.3(3) . . . . ?
C32A C33A C34A C35A 173.4(4) . . . . ?
C33A C34A C35A C36A 176.5(4) . . . . ?
C37A C6A C29A C30A 173.9(2) . . . . ?
C37A C38A C39A C40A 64.6(6) . . . . ?
C38A C39A C40A C41A 168.1(4) . . . . ?
C39A C40A C41A C42A -177.6(4) . . . . ?
C40A C41A C42A C43A 171.0(4) . . . . ?
C41A C42A C43A C44A -177.0(4) . . . . ?
C1B C2B C3B C1B 2.0(5) . . . 2_655 ?
C1B C2B C3B C4B -178.9(3) . . . . ?
C1B C3B C4B S1B -178.0(3) 2_655 . . . ?
C1B C3B C4B C5B 0.9(3) 2_655 . . . ?
C1B C6B C29B C30B 56.9(3) 2_655 . . . ?
C1B C6B C37B C38B -59.2(3) 2_655 . . . ?
N1B C10B C11B N2B -1.0(3) . . . . ?
N1B C10B C11B C12B -178.4(2) . . . . ?
O1B N3B C19B C18B 7.2(4) . . . . ?
O1B N3B C19B C20B -168.7(3) . . . . ?
S1B C4B C5B C6B 176.4(2) . . . . ?
S1B C4B C5B C7B 0.2(3) . . . . ?
S1B C8B C9B C10B -173.3(2) . . . . ?
S1B C8B C9B C14B 9.3(4) . . . . ?
C2B C3B C4B S1B 2.8(5) . . . . ?
C2B C3B C4B C5B -178.3(3) . . . . ?
N2B C11B C12B C13B -174.2(3) . . . . ?
N2B C11B C12B C15B 1.4(4) . . . . ?
O2B N3B C19B C18B -173.9(3) . . . . ?
O2B N3B C19B C20B 10.3(4) . . . . ?
S2B N1B C10B C9B -178.6(2) . . . . ?
S2B N1B C10B C11B 0.1(3) . . . . ?
S2B N2B C11B C10B 1.3(3) . . . . ?
S2B N2B C11B C12B 178.6(2) . . . . ?
C3B C1B C2B C3B -2.0(5) 2_655 . . . ?
C3B C4B C5B C6B -2.9(4) . . . . ?
C3B C4B C5B C7B -179.0(2) . . . . ?
N3B C19B C20B C21B 176.1(2) . . . . ?
O3B N4B C21B C20B -41.4(4) . . . . ?
O3B N4B C21B C22B 147.7(3) . . . . ?
C4B S1B C8B C7B 0.7(2) . . . . ?
C4B S1B C8B C9B -177.8(2) . . . . ?
C4B C5B C6B C1B 3.3(3) . . . 2_655 ?
C4B C5B C6B C29B 121.0(3) . . . . ?
C4B C5B C6B C37B -114.5(3) . . . . ?
C4B C5B C7B C8B 0.3(4) . . . . ?
N4B C21B C22B C17B 164.9(2) . . . . ?
N4B C21B C22B C23B -9.1(5) . . . . ?
O4B N4B C21B C20B 134.7(3) . . . . ?
O4B N4B C21B C22B -36.2(4) . . . . ?
C5B C6B C29B C30B -54.1(3) . . . . ?
C5B C6B C37B C38B 51.7(3) . . . . ?
C5B C7B C8B S1B -0.7(3) . . . . ?
C5B C7B C8B C9B 177.6(3) . . . . ?
N5B C24B C25B C26B -172.2(2) . . . . ?
O5B N5B C24B C23B -28.9(4) . . . . ?
O5B N5B C24B C25B 145.3(2) . . . . ?
C6B C1B C2B C3B -178.8(3) 2_655 . . . ?
C6B C5B C7B C8B -174.6(3) . . . . ?
C6B C29B C30B C31B -174.2(2) . . . . ?
C6B C37B C38B C39B 166.8(3) . . . . ?
C6B C37B C38B C39D 88.7(15) . . . . ?
N6B C26B C27B C28B 176.1(2) . . . . ?
O6B N5B C24B C23B 154.3(3) . . . . ?
O6B N5B C24B C25B -31.6(3) . . . . ?
C7B C5B C6B C1B 178.3(3) . . . 2_655 ?
C7B C5B C6B C29B -64.1(4) . . . . ?
C7B C5B C6B C37B 60.5(5) . . . . ?
C7B C8B C9B C10B 8.6(5) . . . . ?
C7B C8B C9B C14B -168.8(3) . . . . ?
O7B N6B C26B C25B 4.4(4) . . . . ?
O7B N6B C26B C27B -175.6(2) . . . . ?
C8B S1B C4B C3B 178.5(3) . . . . ?
C8B S1B C4B C5B -0.5(2) . . . . ?
C8B C9B C10B N1B -0.9(4) . . . . ?
C8B C9B C10B C11B -179.4(2) . . . . ?
C8B C9B C14B C13B 177.7(3) . . . . ?
O8B N6B C26B C25B -178.3(3) . . . . ?
O8B N6B C26B C27B 1.7(4) . . . . ?
C9B C10B C11B N2B 177.8(2) . . . . ?
C9B C10B C11B C12B 0.3(4) . . . . ?
C10B N1B S2B N2B 0.6(2) . . . . ?
C10B C9B C14B C13B 0.2(4) . . . . ?
C10B C11B C12B C13B 2.9(4) . . . . ?
C10B C11B C12B C15B 178.6(2) . . . . ?
C11B N2B S2B N1B -1.2(2) . . . . ?
C11B C12B C13B C14B -4.7(4) . . . . ?
C11B C12B C15B C16B 37.8(4) . . . . ?
C12B C13B C14B C9B 3.3(5) . . . . ?
C12B C15B C16B C17B 11.2(5) . . . . ?
C12B C15B C16B C28B -170.8(3) . . . . ?
C13B C12B C15B C16B -146.6(3) . . . . ?
C14B C9B C10B N1B 176.7(3) . . . . ?
C14B C9B C10B C11B -1.9(4) . . . . ?
C15B C12B C13B C14B 179.3(3) . . . . ?
C15B C16B C17B C18B 8.2(5) . . . . ?
C15B C16B C17B C22B 179.6(3) . . . . ?
C15B C16B C28B C23B 174.9(2) . . . . ?
C15B C16B C28B C27B -3.4(4) . . . . ?
C16B C17B C18B C19B 174.7(3) . . . . ?
C16B C17B C22B C21B -171.4(2) . . . . ?
C16B C17B C22B C23B 4.1(3) . . . . ?
C17B C16B C28B C23B -6.6(3) . . . . ?
C17B C16B C28B C27B 175.1(2) . . . . ?
C17B C18B C19B N3B 179.5(2) . . . . ?
C17B C18B C19B C20B -4.9(4) . . . . ?
C17B C22B C23B C24B 172.0(3) . . . . ?
C17B C22B C23B C28B -8.2(3) . . . . ?
C18B C17B C22B C21B 0.8(4) . . . . ?
C18B C17B C22B C23B 176.4(2) . . . . ?
C18B C19B C20B C21B 0.6(4) . . . . ?
C19B C20B C21B N4B -166.2(2) . . . . ?
C19B C20B C21B C22B 4.8(4) . . . . ?
C20B C21B C22B C17B -5.5(4) . . . . ?
C20B C21B C22B C23B -179.5(3) . . . . ?
C21B C22B C23B C24B -13.5(5) . . . . ?
C21B C22B C23B C28B 166.3(3) . . . . ?
C22B C17B C18B C19B 4.1(4) . . . . ?
C22B C23B C24B N5B -13.8(4) . . . . ?
C22B C23B C24B C25B 172.4(3) . . . . ?
C22B C23B C28B C16B 9.1(3) . . . . ?
C22B C23B C28B C27B -172.4(2) . . . . ?
C23B C24B C25B C26B 1.9(4) . . . . ?
C24B C23B C28B C16B -171.0(2) . . . . ?
C24B C23B C28B C27B 7.5(4) . . . . ?
C24B C25B C26B N6B -175.9(2) . . . . ?
C24B C25B C26B C27B 4.0(4) . . . . ?
C25B C26B C27B C28B -3.9(4) . . . . ?
C26B C27B C28B C16B 176.1(2) . . . . ?
C26B C27B C28B C23B -2.0(4) . . . . ?
C28B C16B C17B C18B -170.1(3) . . . . ?
C28B C16B C17B C22B 1.3(3) . . . . ?
C28B C23B C24B N5B 166.3(2) . . . . ?
C28B C23B C24B C25B -7.4(4) . . . . ?
C29B C6B C37B C38B 176.9(3) . . . . ?
C29B C30B C31B C32B 179.2(3) . . . . ?
C30B C31B C32B C33B -171.2(3) . . . . ?
C31B C32B C33B C34B 179.8(3) . . . . ?
C32B C33B C34B C35B -176.1(3) . . . . ?
C33B C34B C35B C36B -174.8(3) . . . . ?
C37B C6B C29B C30B -179.0(2) . . . . ?
C37B C38B C39B C40B -65.7(6) . . . . ?
C37B C38B C39D C40D 51(3) . . . . ?
C38B C39B C40B C41B -71.4(6) . . . . ?
C38B C39D C40D C41D -175(2) . . . . ?
C39B C40B C41B C42B -175.6(5) . . . . ?
C40B C41B C42B C43B 179.2(5) . . . . ?
C41B C42B C43B C44B 74.1(8) . . . . ?
C39D C40D C41D C42D 138(2) . . . . ?
C40D C41D C42D C43D -97.8(19) . . . . ?
C41D C42D C43D C44D -68.0(9) . . . . ?

####################################################################### 
# 
# 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_per1351
_database_code_depnum_ccdc_archive 'CCDC 2223487'
loop_
_audit_author_name
_audit_author_address
'Thierry Maris'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT084_per1351             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The crystal is a two components twin and feature a lot of disorder
in the side alkyl-chains.
;
_vrf_PLAT230_per1351             
;
PROBLEM: Hirshfeld Test Diff for    S4       --C22      .       11.7 s.u.  
RESPONSE: As the assignement of atoms seems correct from the 
interatomic distances, this alert may be due to some translational disorder that
affects the whole group as seen from the shape of the thermal displacement 
ellipsoids.
;
# end Validation Reply Form



_smtbx_masks_special_details     ?
_audit_creation_date             2022-11-28

loop_
_audit_author_email
yuxuan.che@mail.mcgill.ca
thierry.maris@umontreal.ca
_diffrn_source_power             0.1993706
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C112 H156 N6 O4 S8'
_chemical_formula_moiety         'C112 H156 N6 O4 S8'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_chemical_formula_weight         1906.90
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_olex2_date_sample_data_collection 2022-10-28
_olex2_date_sample_submission    2022-10-26
_olex2_exptl_crystal_mounting_method 'mounted on a Cryoloop'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44A-C45A = C45A-C46A = C46A-C47A = C47A-C48A = C48A-C49A = C49A-C50A = C50A-
 C51A = C51A-C52A = C52A-C53A = C53A-C54A = C54A-C55A = C55A-C56A
 1.54 with sigma of 0.002
 C44B-C45B = C45B-C46B = C46B-C47B = C47B-C48B = C48B-C49B = C49B-C50B = C50B-
 C51B = C51B-C52B = C52B-C53B = C53B-C54B = C54B-C55B = C55B-C56B
 1.54 with sigma of 0.002
 C25A-C26A = C26A-C27A = C27A-C28A = C28A-C29A = C29A-C30A = C30A-C31A = C31A-
 C32A = C32A-C33A = C33A-C34A = C34A-C35A = C35A-C36A = C36A-C37A = C37A-C38A =
 C38A-C39A = C39A-C40A
 1.54 with sigma of 0.002
 C27A-C28B = C28B-C29B = C29B-C30B = C30B-C31B = C31B-C32B = C32B-C33B = C33B-
 C34B = C34B-C35B = C35B-C36B = C36B-C37B = C37B-C38B = C38B-C39B = C39B-C40B
 1.54 with sigma of 0.002
 C44A-C45A \\sim C45A-C46A \\sim C46A-C47A \\sim C47A-C48A \\sim C48A-C49A
\\sim C49A-C50A \\sim C50A-
 C51A \\sim C51A-C52A \\sim C52A-C53A \\sim C53A-C54A \\sim C54A-C55A \\sim
C55A-C56A
 with sigma of 0.002
 C44B-C45B \\sim C45B-C46B \\sim C46B-C47B \\sim C47B-C48B \\sim C48B-C49B
\\sim C49B-C50B \\sim C50B-
 C51B \\sim C51B-C52B \\sim C52B-C53B \\sim C53B-C54B \\sim C54B-C55B \\sim
C55B-C56B
 with sigma of 0.002
 C25A-C26A \\sim C26A-C27A \\sim C27A-C28A \\sim C28A-C29A \\sim C29A-C30A
\\sim C30A-C31A \\sim C31A-
 C32A \\sim C32A-C33A \\sim C33A-C34A \\sim C34A-C35A \\sim C35A-C36A \\sim
C36A-C37A \\sim C37A-C38A ~
 C38A-C39A \\sim C39A-C40A
 with sigma of 0.002
 C28B-C29B \\sim C29B-C30B \\sim C30B-C31B \\sim C31B-C32B \\sim C32B-C33B
\\sim C33B-C34B \\sim C34B-
 C35B \\sim C35B-C36B \\sim C36B-C37B \\sim C37B-C38B \\sim C38B-C39B
 with sigma of 0.001
 C28B-C30B \\sim C29B-C31B \\sim C30B-C32B \\sim C31B-C33B \\sim C32B-C34B
\\sim C33B-C35B \\sim C34B-
 C36B \\sim C35B-C37B \\sim C36B-C38B \\sim C37B-C39B \\sim C38B-C40B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C44B \\sim
C45B \\sim C46B \\sim C47B \\sim C48B \\sim C49B \\sim C50B \\sim C51B \\sim
C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B: within 1.5A with sigma of
0.002 and sigma for terminal atoms of 0.02 within 1.5A
C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C28B \\sim
C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim
C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B: within 1.5A with sigma of
0.002 and sigma for terminal atoms of 0.02 within 1.5A
Uanis(C44A) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C45B) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C48A) \\sim Ueq,
Uanis(C48B) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C29B) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C32B) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C35B) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C40B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.004
Uanis(C28A) = Uanis(C28B)
Uanis(C29A) = Uanis(C29B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C30A) = Uanis(C30B)
4. Others
 Sof(H43c)=Sof(H43d)=Sof(C44B)=Sof(H44c)=Sof(H44d)=Sof(C45B)=Sof(H45c)=
 Sof(H45d)=Sof(C46B)=Sof(H46c)=Sof(H46d)=Sof(C47B)=Sof(H47c)=Sof(H47d)=
 Sof(C48B)=Sof(H48c)=Sof(H48d)=Sof(C49B)=Sof(H49c)=Sof(H49d)=Sof(C50B)=
 Sof(H50c)=Sof(H50d)=Sof(C51B)=Sof(H51c)=Sof(H51d)=Sof(C52B)=Sof(H52c)=
 Sof(H52d)=Sof(C53B)=Sof(H53c)=Sof(H53d)=Sof(C54B)=Sof(H54c)=Sof(H54d)=
 Sof(C55B)=Sof(H55c)=Sof(H55d)=Sof(C56B)=Sof(H56d)=Sof(H56e)=Sof(H56f)=1-FVAR(1)
 Sof(H43a)=Sof(H43b)=Sof(C44A)=Sof(H44a)=Sof(H44b)=Sof(C45A)=Sof(H45a)=
 Sof(H45b)=Sof(C46A)=Sof(H46a)=Sof(H46b)=Sof(C47A)=Sof(H47a)=Sof(H47b)=
 Sof(C48A)=Sof(H48a)=Sof(H48b)=Sof(C49A)=Sof(H49a)=Sof(H49b)=Sof(C50A)=
 Sof(H50a)=Sof(H50b)=Sof(C51A)=Sof(H51a)=Sof(H51b)=Sof(C52A)=Sof(H52a)=
 Sof(H52b)=Sof(C53A)=Sof(H53a)=Sof(H53b)=Sof(C54A)=Sof(H54a)=Sof(H54b)=
 Sof(C55A)=Sof(H55a)=Sof(H55b)=Sof(C56A)=Sof(H56a)=Sof(H56b)=Sof(H56c)=FVAR(1)
 Sof(C28B)=Sof(H28c)=Sof(H28d)=Sof(C29B)=Sof(H29c)=Sof(H29d)=Sof(C30B)=
 Sof(H30c)=Sof(H30d)=Sof(C31B)=Sof(H31c)=Sof(H31d)=Sof(C32B)=Sof(H32c)=
 Sof(H32d)=Sof(C33B)=Sof(H33c)=Sof(H33d)=Sof(C34B)=Sof(H34c)=Sof(H34d)=
 Sof(C35B)=Sof(H35c)=Sof(H35d)=Sof(C36B)=Sof(H36c)=Sof(H36d)=Sof(C37B)=
 Sof(H37c)=Sof(H37d)=Sof(C38B)=Sof(H38c)=Sof(H38d)=Sof(C39B)=Sof(H39c)=
 Sof(H39d)=Sof(C40B)=Sof(H40d)=Sof(H40e)=Sof(H40f)=1-FVAR(2)
 Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(C30A)=
 Sof(H30a)=Sof(H30b)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(C32A)=Sof(H32a)=
 Sof(H32b)=Sof(C33A)=Sof(H33a)=Sof(H33b)=Sof(C34A)=Sof(H34a)=Sof(H34b)=
 Sof(C35A)=Sof(H35a)=Sof(H35b)=Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(C37A)=
 Sof(H37a)=Sof(H37b)=Sof(C38A)=Sof(H38a)=Sof(H38b)=Sof(C39A)=Sof(H39a)=
 Sof(H39b)=Sof(C40A)=Sof(H40a)=Sof(H40b)=Sof(H40c)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C25A(H25a,H25b), C26A(H26a,H26b), C27A(H27a,H27b), C28A(H28a,
 H28b), C29A(H29a,H29b), C30A(H30a,H30b), C31A(H31a,H31b), C32A(H32a,H32b),
 C33A(H33a,H33b), C34A(H34a,H34b), C35A(H35a,H35b), C36A(H36a,H36b), C37A(H37a,
 H37b), C38A(H38a,H38b), C39A(H39a,H39b), C28B(H28c,H28d), C29B(H29c,H29d),
 C30B(H30c,H30d), C31B(H31c,H31d), C32B(H32c,H32d), C33B(H33c,H33d), C34B(H34c,
 H34d), C35B(H35c,H35d), C36B(H36c,H36d), C37B(H37c,H37d), C38B(H38c,H38d),
 C39B(H39c,H39d), C41(H41a,H41b), C42(H42a,H42b), C43(H43a,H43b), C43(H43c,
 H43d), C44A(H44a,H44b), C45A(H45a,H45b), C46A(H46a,H46b), C47A(H47a,H47b),
 C48A(H48a,H48b), C49A(H49a,H49b), C50A(H50a,H50b), C51A(H51a,H51b), C52A(H52a,
 H52b), C53A(H53a,H53b), C54A(H54a,H54b), C55A(H55a,H55b), C44B(H44c,H44d),
 C45B(H45c,H45d), C46B(H46c,H46d), C47B(H47c,H47d), C48B(H48c,H48d), C49B(H49c,
 H49d), C50B(H50c,H50d), C51B(H51c,H51d), C52B(H52c,H52d), C53B(H53c,H53d),
 C54B(H54c,H54d), C55B(H55c,H55d)
5.b Me refined with riding coordinates:
 C24(H24a,H24b,H24c), C40A(H40a,H40b,H40c), C40B(H40d,H40e,H40f), C56A(H56a,
 H56b,H56c), C56B(H56d,H56e,H56f)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19)
;
_olex2_submission_original_sample_id 'FBR P/A'
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   28.704(3)
_cell_length_b                   27.446(3)
_cell_length_c                   15.1128(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.631(5)
_cell_angle_gamma                90
_cell_volume                     11882(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9069
_cell_measurement_theta_min      3.136
_cell_measurement_theta_max      54.818
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone, toluene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.302
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 276975 reflections, Rint = 0.0492
 (92844 with I > 3sig(I), Rint = 0.0394)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.785
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon III CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_diffrn_ambient_temperature      150
_diffrn_ambient_environment      ?
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'Metal Jet'
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_target            Ga
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_type            'Bruker CMOS Photon III '
_diffrn_detector_area_resol_mean 10.42
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            11331
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         55.252
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11331
_reflns_number_gt                9959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_cell_refinement       
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11331
_refine_ls_number_parameters     780
_refine_ls_number_restraints     783
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.1250
_refine_ls_wR_factor_ref         0.4420
_refine_ls_wR_factor_gt          0.4312
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_restrained_S_all      1.327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64173(2) 0.64802(3) 0.04971(5) 0.0611(3) Uani 1 1 d . . . . .
C1 C 0.69146(9) 0.66915(12) 0.0059(2) 0.0593(7) Uani 1 1 d . . . . .
O1 O 0.48260(8) 0.45452(9) 0.13858(13) 0.0675(6) Uani 1 1 d . . . . .
N1 N 0.67156(10) 0.48225(11) -0.00269(18) 0.0684(7) Uani 1 1 d . . . . .
O2 O 0.32351(13) 0.4397(2) 0.2727(2) 0.1254(15) Uani 1 1 d . . . . .
S2 S 0.66732(4) 0.42445(3) 0.00347(7) 0.0809(4) Uani 1 1 d . . . . .
N2 N 0.61604(12) 0.41798(11) 0.0384(2) 0.0750(8) Uani 1 1 d . . . . .
C2 C 0.71707(10) 0.71400(12) 0.0075(2) 0.0625(7) Uani 1 1 d . . . . .
C3 C 0.71023(10) 0.75832(12) 0.0500(2) 0.0635(7) Uani 1 1 d . . . . .
H3 H 0.683621 0.763637 0.083055 0.076 Uiso 1 1 calc R U . . .
S3 S 0.41709(4) 0.52453(4) 0.18926(5) 0.0823(4) Uani 1 1 d . . . . .
N3 N 0.33678(14) 0.5214(2) 0.2556(2) 0.1048(14) Uani 1 1 d . . . . .
C4 C 0.75644(10) 0.70569(12) -0.0423(2) 0.0604(7) Uani 1 1 d . . . . .
S4 S 0.36367(7) 0.61422(8) 0.22234(9) 0.1329(7) Uani 1 1 d . . . . .
C5 C 0.75627(11) 0.65398(12) -0.0801(2) 0.0632(7) Uani 1 1 d . . . . .
C6 C 0.71290(10) 0.63331(12) -0.0413(2) 0.0593(7) Uani 1 1 d . . . . .
C7 C 0.69071(10) 0.58831(12) -0.0389(2) 0.0593(7) Uani 1 1 d . . . . .
H7 H 0.701538 0.559769 -0.066610 0.071 Uiso 1 1 calc R U . . .
C8 C 0.65115(10) 0.58988(12) 0.00843(19) 0.0569(7) Uani 1 1 d . . . . .
C9 C 0.61848(10) 0.55139(11) 0.02910(18) 0.0564(7) Uani 1 1 d . . . . .
C10 C 0.57555(10) 0.56056(12) 0.0584(2) 0.0611(7) Uani 1 1 d . . . . .
H10 H 0.566088 0.593592 0.062819 0.073 Uiso 1 1 calc R U . . .
C11 C 0.54411(12) 0.52403(13) 0.0826(2) 0.0633(8) Uani 1 1 d . . . . .
H11 H 0.514959 0.533554 0.103595 0.076 Uiso 1 1 calc R U . . .
C12 C 0.55427(12) 0.47480(13) 0.07697(19) 0.0641(8) Uani 1 1 d . . . . .
C13 C 0.59832(12) 0.46298(12) 0.04712(18) 0.0620(7) Uani 1 1 d . . . . .
C14 C 0.63056(11) 0.50045(12) 0.02339(18) 0.0589(7) Uani 1 1 d . . . . .
C15 C 0.52215(13) 0.43831(14) 0.10312(19) 0.0676(8) Uani 1 1 d . . . . .
C16 C 0.52156(16) 0.38850(14) 0.1014(3) 0.0805(10) Uani 1 1 d . . . . .
H16 H 0.544977 0.367823 0.080291 0.097 Uiso 1 1 calc R U . . .
C17 C 0.47931(18) 0.37358(17) 0.1371(3) 0.0886(12) Uani 1 1 d . . . . .
H17 H 0.468948 0.341070 0.144877 0.106 Uiso 1 1 calc R U . . .
C18 C 0.45685(15) 0.41467(16) 0.1579(2) 0.0790(11) Uani 1 1 d . . . . .
C19 C 0.41314(14) 0.42311(19) 0.1958(2) 0.0844(13) Uani 1 1 d . . . . .
H19 H 0.395557 0.395342 0.210957 0.101 Uiso 1 1 calc R U . . .
C20 C 0.39482(15) 0.4674(2) 0.2119(2) 0.0851(13) Uani 1 1 d . . . . .
C21 C 0.34867(17) 0.4726(3) 0.2490(2) 0.107(2) Uani 1 1 d . . . . .
C22 C 0.36840(17) 0.5538(2) 0.2264(3) 0.0943(13) Uani 1 1 d . . . . .
C23 C 0.2926(2) 0.5363(3) 0.2888(3) 0.129(2) Uani 1 1 d . . . . .
H23A H 0.295656 0.569316 0.314731 0.155 Uiso 1 1 calc R U . . .
H23B H 0.283825 0.513535 0.335778 0.155 Uiso 1 1 calc R U . . .
C24 C 0.2548(2) 0.5362(4) 0.2124(3) 0.154(3) Uani 1 1 d . . . . .
H24A H 0.224981 0.546278 0.234674 0.231 Uiso 1 1 calc R U . . .
H24B H 0.263576 0.558997 0.166326 0.231 Uiso 1 1 calc R U . . .
H24C H 0.251774 0.503356 0.187320 0.231 Uiso 1 1 calc R U . . .
C25A C 0.75178(12) 0.65453(13) -0.1824(2) 0.0763(9) Uani 1 1 d D . . . .
H25A H 0.779384 0.671386 -0.203867 0.092 Uiso 1 1 calc R U . . .
H25B H 0.752541 0.620456 -0.203743 0.092 Uiso 1 1 calc R U . . .
C26A C 0.70758(14) 0.67917(17) -0.2244(2) 0.0997(14) Uani 1 1 d D . . . .
H26A H 0.705179 0.712593 -0.200502 0.120 Uiso 1 1 calc R U . . .
H26B H 0.679725 0.660704 -0.208339 0.120 Uiso 1 1 calc R U . . .
C27A C 0.7084(3) 0.6816(2) -0.3261(2) 0.139(3) Uani 1 1 d D . . . .
H27A H 0.735407 0.701720 -0.341232 0.167 Uiso 1 1 calc R U . A 1
H27B H 0.713625 0.648247 -0.348640 0.167 Uiso 1 1 calc R U . A 1
C28A C 0.6641(3) 0.7024(5) -0.3750(6) 0.159(4) Uani 0.681(4) 1 d D U P B 1
H28A H 0.654584 0.732743 -0.345714 0.191 Uiso 0.681(4) 1 calc R U P B 1
H28B H 0.638271 0.678612 -0.373495 0.191 Uiso 0.681(4) 1 calc R U P B 1
C29A C 0.6749(4) 0.7130(4) -0.4717(6) 0.1350(11) Uani 0.681(4) 1 d D U P B 1
H29A H 0.701419 0.736054 -0.471663 0.162 Uiso 0.681(4) 1 calc R U P B 1
H29B H 0.684660 0.682367 -0.499514 0.162 Uiso 0.681(4) 1 calc R U P B 1
C30A C 0.6335(4) 0.7347(5) -0.5284(6) 0.160(4) Uani 0.681(4) 1 d D U P B 1
H30A H 0.606965 0.711697 -0.526647 0.192 Uiso 0.681(4) 1 calc R U P B 1
H30B H 0.624010 0.765240 -0.499781 0.192 Uiso 0.681(4) 1 calc R U P B 1
C31A C 0.6407(4) 0.7461(5) -0.6264(6) 0.142(3) Uani 0.681(4) 1 d D U P B 1
H31A H 0.653378 0.716872 -0.654977 0.170 Uiso 0.681(4) 1 calc R U P B 1
H31B H 0.663802 0.772671 -0.629794 0.170 Uiso 0.681(4) 1 calc R U P B 1
C32A C 0.5947(4) 0.7612(6) -0.6767(7) 0.169(5) Uani 0.681(4) 1 d D U P B 1
H32A H 0.570326 0.736027 -0.671301 0.203 Uiso 0.681(4) 1 calc R U P B 1
H32B H 0.583141 0.792541 -0.653876 0.203 Uiso 0.681(4) 1 calc R U P B 1
C33A C 0.6078(4) 0.7664(6) -0.7734(7) 0.161(4) Uani 0.681(4) 1 d D U P B 1
H33A H 0.627414 0.795454 -0.782105 0.193 Uiso 0.681(4) 1 calc R U P B 1
H33B H 0.623782 0.736948 -0.794348 0.193 Uiso 0.681(4) 1 calc R U P B 1
C34A C 0.5584(5) 0.7721(7) -0.8180(8) 0.178(5) Uani 0.681(4) 1 d D U P B 1
H34A H 0.545059 0.803675 -0.800662 0.214 Uiso 0.681(4) 1 calc R U P B 1
H34B H 0.538059 0.745776 -0.797528 0.214 Uiso 0.681(4) 1 calc R U P B 1
C35A C 0.5598(5) 0.7698(7) -0.9196(8) 0.1826(18) Uani 0.681(4) 1 d D U P B 1
H35A H 0.576444 0.740551 -0.939459 0.219 Uiso 0.681(4) 1 calc R U P B 1
H35B H 0.573577 0.799475 -0.944342 0.219 Uiso 0.681(4) 1 calc R U P B 1
C36A C 0.5067(5) 0.7666(7) -0.9413(9) 0.1835(19) Uani 0.681(4) 1 d D U P B 1
H36A H 0.493941 0.739286 -0.907608 0.220 Uiso 0.681(4) 1 calc R U P B 1
H36B H 0.491910 0.797030 -0.921954 0.220 Uiso 0.681(4) 1 calc R U P B 1
C37A C 0.4942(5) 0.7589(7) -1.0409(9) 0.1836(11) Uani 0.681(4) 1 d D U P B 1
H37A H 0.509764 0.728190 -1.056792 0.220 Uiso 0.681(4) 1 calc R U P B 1
H37B H 0.510098 0.785288 -1.071774 0.220 Uiso 0.681(4) 1 calc R U P B 1
C38A C 0.4445(6) 0.7561(12) -1.0854(12) 0.2958(9) Uani 0.681(4) 1 d D U P B 1
H38A H 0.424868 0.775952 -1.047598 0.355 Uiso 0.681(4) 1 calc R U P B 1
H38B H 0.434417 0.721917 -1.077985 0.355 Uiso 0.681(4) 1 calc R U P B 1
C39A C 0.4286(11) 0.7697(11) -1.1815(8) 0.2958(9) Uani 0.681(4) 1 d D U P B 1
H39A H 0.397575 0.783518 -1.171267 0.355 Uiso 0.681(4) 1 calc R U P B 1
H39B H 0.448564 0.798726 -1.188654 0.355 Uiso 0.681(4) 1 calc R U P B 1
C40A C 0.4202(5) 0.7551(5) -1.2796(8) 0.152(3) Uani 0.681(4) 1 d D U P B 1
H40A H 0.408257 0.783251 -1.313907 0.228 Uiso 0.681(4) 1 calc R U P B 1
H40B H 0.449607 0.744204 -1.302510 0.228 Uiso 0.681(4) 1 calc R U P B 1
H40C H 0.397305 0.728604 -1.284676 0.228 Uiso 0.681(4) 1 calc R U P B 1
C28B C 0.7232(5) 0.7105(6) -0.4071(8) 0.159(4) Uani 0.319(4) 1 d D U P B 2
H28C H 0.738677 0.739220 -0.378676 0.191 Uiso 0.319(4) 1 calc R U P B 2
H28D H 0.749092 0.690290 -0.427156 0.191 Uiso 0.319(4) 1 calc R U P B 2
C29B C 0.7027(5) 0.7321(5) -0.4952(7) 0.1350(11) Uani 0.319(4) 1 d D U P B 2
H29C H 0.683183 0.705293 -0.520961 0.162 Uiso 0.319(4) 1 calc R U P B 2
H29D H 0.730038 0.733718 -0.531907 0.162 Uiso 0.319(4) 1 calc R U P B 2
C30B C 0.6747(4) 0.7781(4) -0.5232(10) 0.160(4) Uani 0.319(4) 1 d D U P B 2
H30C H 0.672804 0.796074 -0.466724 0.192 Uiso 0.319(4) 1 calc R U P B 2
H30D H 0.696860 0.796885 -0.557354 0.192 Uiso 0.319(4) 1 calc R U P B 2
C31B C 0.6272(3) 0.7886(6) -0.5725(7) 0.143(3) Uani 0.319(4) 1 d D U P B 2
H31C H 0.606961 0.797090 -0.524085 0.171 Uiso 0.319(4) 1 calc R U P B 2
H31D H 0.616519 0.755911 -0.592986 0.171 Uiso 0.319(4) 1 calc R U P B 2
C32B C 0.6093(5) 0.8223(5) -0.6488(6) 0.163(9) Uani 0.319(4) 1 d D U P B 2
H32C H 0.630923 0.850396 -0.643248 0.196 Uiso 0.319(4) 1 calc R U P B 2
H32D H 0.579326 0.834531 -0.628660 0.196 Uiso 0.319(4) 1 calc R U P B 2
C33B C 0.5996(4) 0.8171(10) -0.7497(5) 0.161(4) Uani 0.319(4) 1 d D U P B 2
H33C H 0.619399 0.842779 -0.773974 0.194 Uiso 0.319(4) 1 calc R U P B 2
H33D H 0.615068 0.785994 -0.763274 0.194 Uiso 0.319(4) 1 calc R U P B 2
C34B C 0.5559(4) 0.8172(9) -0.8143(5) 0.178(5) Uani 0.319(4) 1 d D U P B 2
H34C H 0.537288 0.789625 -0.793165 0.214 Uiso 0.319(4) 1 calc R U P B 2
H34D H 0.538978 0.846849 -0.797184 0.214 Uiso 0.319(4) 1 calc R U P B 2
C35B C 0.5463(7) 0.8153(6) -0.9157(5) 0.183(2) Uani 0.319(4) 1 d D U P B 2
H35C H 0.577503 0.820797 -0.938191 0.219 Uiso 0.319(4) 1 calc R U P B 2
H35D H 0.528712 0.845698 -0.928913 0.219 Uiso 0.319(4) 1 calc R U P B 2
C36B C 0.5236(8) 0.7787(6) -0.9826(6) 0.1832(15) Uani 0.319(4) 1 d D U P B 2
H36C H 0.540055 0.747800 -0.967225 0.220 Uiso 0.319(4) 1 calc R U P B 2
H36D H 0.491815 0.774448 -0.961869 0.220 Uiso 0.319(4) 1 calc R U P B 2
C37B C 0.5157(4) 0.7758(8) -1.0842(6) 0.1836(11) Uani 0.319(4) 1 d D U P B 2
H37C H 0.541583 0.754783 -1.101603 0.220 Uiso 0.319(4) 1 calc R U P B 2
H37D H 0.523856 0.809011 -1.103744 0.220 Uiso 0.319(4) 1 calc R U P B 2
C38B C 0.4750(4) 0.7613(11) -1.1502(8) 0.2958(9) Uani 0.319(4) 1 d D U P B 2
H38C H 0.464817 0.792861 -1.176763 0.355 Uiso 0.319(4) 1 calc R U P B 2
H38D H 0.490730 0.744085 -1.197496 0.355 Uiso 0.319(4) 1 calc R U P B 2
C39B C 0.4289(5) 0.7331(7) -1.145(2) 0.2958(9) Uani 0.319(4) 1 d D U P B 2
H39C H 0.435156 0.701985 -1.175383 0.355 Uiso 0.319(4) 1 calc R U P B 2
H39D H 0.428489 0.724654 -1.081459 0.355 Uiso 0.319(4) 1 calc R U P B 2
C40B C 0.3771(4) 0.7428(9) -1.1721(18) 0.152(3) Uani 0.319(4) 1 d D U P B 2
H40D H 0.358380 0.714546 -1.156795 0.228 Uiso 0.319(4) 1 calc R U P B 2
H40E H 0.366560 0.771617 -1.140627 0.228 Uiso 0.319(4) 1 calc R U P B 2
H40F H 0.373344 0.748547 -1.236209 0.228 Uiso 0.319(4) 1 calc R U P B 2
C41 C 0.80075(12) 0.62617(14) -0.0478(2) 0.0710(8) Uani 1 1 d . . . . .
H41A H 0.799747 0.593175 -0.074353 0.085 Uiso 1 1 calc R U . . .
H41B H 0.828223 0.643262 -0.069305 0.085 Uiso 1 1 calc R U . . .
C42 C 0.80687(12) 0.6214(2) 0.0511(3) 0.0872(12) Uani 1 1 d . . . . .
H42A H 0.785157 0.596102 0.070460 0.105 Uiso 1 1 calc R U . . .
H42B H 0.798038 0.652644 0.078161 0.105 Uiso 1 1 calc R U . . .
C43 C 0.85617(14) 0.6082(3) 0.0858(4) 0.116(2) Uani 1 1 d . . . . .
H43A H 0.878888 0.629616 0.058068 0.139 Uiso 0.503(3) 1 calc R U P C 1
H43B H 0.863031 0.574097 0.069859 0.139 Uiso 0.503(3) 1 calc R U P C 1
H43C H 0.868855 0.584167 0.044840 0.139 Uiso 0.497(3) 1 calc R U P C 2
H43D H 0.875784 0.637838 0.084095 0.139 Uiso 0.497(3) 1 calc R U P C 2
C44A C 0.8613(2) 0.6145(3) 0.1921(5) 0.0745(15) Uani 0.503(3) 1 d D U P C 1
H44A H 0.850917 0.647628 0.207653 0.089 Uiso 0.503(3) 1 calc R U P C 1
H44B H 0.840609 0.590796 0.219391 0.089 Uiso 0.503(3) 1 calc R U P C 1
C45A C 0.9117(2) 0.6068(4) 0.2310(6) 0.0887(14) Uani 0.503(3) 1 d D U P C 1
H45A H 0.924500 0.638415 0.252876 0.106 Uiso 0.503(3) 1 calc R U P C 1
H45B H 0.931226 0.595330 0.183481 0.106 Uiso 0.503(3) 1 calc R U P C 1
C46A C 0.9145(2) 0.5697(4) 0.3075(6) 0.0897(14) Uani 0.503(3) 1 d D U P C 1
H46A H 0.893754 0.580360 0.353600 0.108 Uiso 0.503(3) 1 calc R U P C 1
H46B H 0.903202 0.537696 0.284842 0.108 Uiso 0.503(3) 1 calc R U P C 1
C47A C 0.9645(2) 0.5637(4) 0.3497(4) 0.0855(16) Uani 0.503(3) 1 d D U P C 1
H47A H 0.982985 0.592586 0.334117 0.103 Uiso 0.503(3) 1 calc R U P C 1
H47B H 0.978807 0.534869 0.323110 0.103 Uiso 0.503(3) 1 calc R U P C 1
C48A C 0.9682(2) 0.5579(4) 0.4512(4) 0.0897(17) Uani 0.503(3) 1 d D U P C 1
H48A H 0.950234 0.528878 0.467955 0.108 Uiso 0.503(3) 1 calc R U P C 1
H48B H 0.954583 0.586803 0.479000 0.108 Uiso 0.503(3) 1 calc R U P C 1
C49A C 1.0195(2) 0.5521(5) 0.4858(4) 0.097(2) Uani 0.503(3) 1 d D U P C 1
H49A H 1.033105 0.523012 0.458539 0.117 Uiso 0.503(3) 1 calc R U P C 1
H49B H 1.037592 0.580981 0.468734 0.117 Uiso 0.503(3) 1 calc R U P C 1
C50A C 1.0231(2) 0.5467(5) 0.5875(4) 0.097(2) Uani 0.503(3) 1 d D U P C 1
H50A H 1.006698 0.516650 0.604003 0.116 Uiso 0.503(3) 1 calc R U P C 1
H50B H 1.007462 0.574710 0.614240 0.116 Uiso 0.503(3) 1 calc R U P C 1
C51A C 1.0742(2) 0.5443(5) 0.6249(4) 0.095(2) Uani 0.503(3) 1 d D U P C 1
H51A H 1.090110 0.516972 0.596505 0.114 Uiso 0.503(3) 1 calc R U P C 1
H51B H 1.090330 0.574810 0.609814 0.114 Uiso 0.503(3) 1 calc R U P C 1
C52A C 1.0785(2) 0.5373(5) 0.7262(4) 0.093(2) Uani 0.503(3) 1 d D U P C 1
H52A H 1.063610 0.565074 0.755213 0.112 Uiso 0.503(3) 1 calc R U P C 1
H52B H 1.061918 0.507152 0.741931 0.112 Uiso 0.503(3) 1 calc R U P C 1
C53A C 1.1301(2) 0.5337(5) 0.7601(5) 0.096(2) Uani 0.503(3) 1 d D U P C 1
H53A H 1.147393 0.562341 0.739394 0.115 Uiso 0.503(3) 1 calc R U P C 1
H53B H 1.144189 0.504037 0.735917 0.115 Uiso 0.503(3) 1 calc R U P C 1
C54A C 1.1340(3) 0.5319(5) 0.8621(5) 0.092(2) Uani 0.503(3) 1 d D U P C 1
H54A H 1.121948 0.562629 0.886169 0.111 Uiso 0.503(3) 1 calc R U P C 1
H54B H 1.114721 0.504735 0.882787 0.111 Uiso 0.503(3) 1 calc R U P C 1
C55A C 1.1851(4) 0.5245(7) 0.8967(9) 0.121(5) Uani 0.503(3) 1 d D U P C 1
H55A H 1.203799 0.552155 0.875983 0.145 Uiso 0.503(3) 1 calc R U P C 1
H55B H 1.197048 0.494488 0.869768 0.145 Uiso 0.503(3) 1 calc R U P C 1
C56A C 1.1933(8) 0.5207(6) 0.9981(9) 0.101(4) Uani 0.503(3) 1 d D U P C 1
H56A H 1.226629 0.516068 1.013758 0.152 Uiso 0.503(3) 1 calc R U P C 1
H56B H 1.182549 0.550609 1.025679 0.152 Uiso 0.503(3) 1 calc R U P C 1
H56C H 1.175783 0.492807 1.019450 0.152 Uiso 0.503(3) 1 calc R U P C 1
C44B C 0.8610(2) 0.5876(4) 0.1783(6) 0.0758(15) Uani 0.497(3) 1 d D U P C 2
H44C H 0.845155 0.555513 0.177053 0.091 Uiso 0.497(3) 1 calc R U P C 2
H44D H 0.843385 0.609132 0.216850 0.091 Uiso 0.497(3) 1 calc R U P C 2
C45B C 0.9101(2) 0.5805(4) 0.2234(5) 0.0895(14) Uani 0.497(3) 1 d D U P C 2
H45C H 0.932814 0.598331 0.188901 0.107 Uiso 0.497(3) 1 calc R U P C 2
H45D H 0.918173 0.545450 0.221488 0.107 Uiso 0.497(3) 1 calc R U P C 2
C46B C 0.9155(2) 0.5978(4) 0.3205(5) 0.0894(14) Uani 0.497(3) 1 d D U P C 2
H46C H 0.904285 0.631915 0.322207 0.107 Uiso 0.497(3) 1 calc R U P C 2
H46D H 0.894288 0.578011 0.355023 0.107 Uiso 0.497(3) 1 calc R U P C 2
C47B C 0.9643(2) 0.5962(4) 0.3693(4) 0.0840(16) Uani 0.497(3) 1 d D U P C 2
H47C H 0.980496 0.566948 0.348500 0.101 Uiso 0.497(3) 1 calc R U P C 2
H47D H 0.981909 0.624932 0.350165 0.101 Uiso 0.497(3) 1 calc R U P C 2
C48B C 0.9679(2) 0.5953(4) 0.4714(4) 0.0900(17) Uani 0.497(3) 1 d D U P C 2
H48C H 0.949824 0.567383 0.492549 0.108 Uiso 0.497(3) 1 calc R U P C 2
H48D H 0.954153 0.625569 0.494198 0.108 Uiso 0.497(3) 1 calc R U P C 2
C49B C 1.0190(2) 0.5910(5) 0.5079(5) 0.097(2) Uani 0.497(3) 1 d D U P C 2
H49C H 1.036748 0.619485 0.487949 0.116 Uiso 0.497(3) 1 calc R U P C 2
H49D H 1.032960 0.561380 0.483128 0.116 Uiso 0.497(3) 1 calc R U P C 2
C50B C 1.0240(2) 0.5883(5) 0.6099(5) 0.097(2) Uani 0.497(3) 1 d D U P C 2
H50C H 1.004657 0.561268 0.630537 0.116 Uiso 0.497(3) 1 calc R U P C 2
H50D H 1.012492 0.619033 0.635102 0.116 Uiso 0.497(3) 1 calc R U P C 2
C51B C 1.0753(2) 0.5803(5) 0.6431(4) 0.094(2) Uani 0.497(3) 1 d D U P C 2
H51C H 1.086953 0.550177 0.615953 0.113 Uiso 0.497(3) 1 calc R U P C 2
H51D H 1.094312 0.607849 0.623608 0.113 Uiso 0.497(3) 1 calc R U P C 2
C52B C 1.0815(2) 0.5758(5) 0.7448(4) 0.094(2) Uani 0.497(3) 1 d D U P C 2
H52C H 1.069227 0.605470 0.772462 0.113 Uiso 0.497(3) 1 calc R U P C 2
H52D H 1.063428 0.547515 0.764609 0.113 Uiso 0.497(3) 1 calc R U P C 2
C53B C 1.1334(2) 0.5693(5) 0.7746(5) 0.096(2) Uani 0.497(3) 1 d D U P C 2
H53C H 1.150819 0.598942 0.759595 0.115 Uiso 0.497(3) 1 calc R U P C 2
H53D H 1.146309 0.541523 0.742189 0.115 Uiso 0.497(3) 1 calc R U P C 2
C54B C 1.1400(3) 0.5598(5) 0.8750(5) 0.094(2) Uani 0.497(3) 1 d D U P C 2
H54C H 1.130492 0.589156 0.907417 0.112 Uiso 0.497(3) 1 calc R U P C 2
H54D H 1.119625 0.532545 0.891028 0.112 Uiso 0.497(3) 1 calc R U P C 2
C55B C 1.1911(4) 0.5473(7) 0.9040(11) 0.122(5) Uani 0.497(3) 1 d D U P C 2
H55C H 1.212248 0.573471 0.886063 0.146 Uiso 0.497(3) 1 calc R U P C 2
H55D H 1.200400 0.516354 0.876516 0.146 Uiso 0.497(3) 1 calc R U P C 2
C56B C 1.1931(11) 0.5425(8) 1.0057(10) 0.131(7) Uani 0.497(3) 1 d D U P C 2
H56D H 1.225087 0.534461 1.027629 0.197 Uiso 0.497(3) 1 calc R U P C 2
H56E H 1.183727 0.573328 1.031832 0.197 Uiso 0.497(3) 1 calc R U P C 2
H56F H 1.171941 0.516506 1.022335 0.197 Uiso 0.497(3) 1 calc R U P C 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.712(3) . ?
S1 C8 1.741(3) . ?
C1 C2 1.433(5) . ?
C1 C6 1.383(5) . ?
O1 C15 1.360(5) . ?
O1 C18 1.362(4) . ?
N1 S2 1.594(3) . ?
N1 C14 1.360(4) . ?
O2 C21 1.223(7) . ?
S2 N2 1.605(3) . ?
N2 C13 1.346(5) . ?
C2 C3 1.395(5) . ?
C2 C4 1.416(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) 7_665 ?
S3 C20 1.737(5) . ?
S3 C22 1.736(5) . ?
N3 C21 1.387(8) . ?
N3 C22 1.365(7) . ?
N3 C23 1.450(7) . ?
C4 C5 1.530(5) . ?
S4 C22 1.664(6) . ?
C5 C6 1.519(4) . ?
C5 C25A 1.542(5) . ?
C5 C41 1.540(5) . ?
C6 C7 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 C9 1.460(4) . ?
C9 C10 1.359(4) . ?
C9 C14 1.444(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.413(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 C13 1.407(5) . ?
C12 C15 1.434(4) . ?
C13 C14 1.444(4) . ?
C15 C16 1.367(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.419(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.346(7) . ?
C18 C19 1.431(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.352(7) . ?
C20 C21 1.478(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.534(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.5389(13) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.5401(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.5395(13) . ?
C27A C28B 1.540(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.5401(13) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.5397(13) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.5396(13) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.5401(13) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.5399(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.5396(13) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.5397(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.5400(13) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.5398(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.5399(13) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.5400(13) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.5400(13) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.5402(9) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.5402(9) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.5402(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.5402(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.5402(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.5402(9) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.5402(9) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.5402(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.5402(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.5402(9) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.5402(9) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.540(2) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.499(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44A 1.613(10) . ?
C43 C44B 1.507(9) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.5400(13) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.5403(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.5399(13) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.5399(13) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.5399(13) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.5398(13) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51A 1.5400(13) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.5399(13) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.5397(13) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.5400(13) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C55A 1.5399(13) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C56A 1.5399(13) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.5403(13) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.5412(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.5404(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.5399(13) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.5400(13) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.5401(13) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.5401(13) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.5400(13) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.5399(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.5401(13) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C54B C55B 1.5401(13) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.5401(13) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C8 91.12(15) . . ?
C2 C1 S1 136.3(3) . . ?
C6 C1 S1 111.6(2) . . ?
C6 C1 C2 112.0(3) . . ?
C15 O1 C18 107.4(3) . . ?
C14 N1 S2 106.1(2) . . ?
N1 S2 N2 101.79(16) . . ?
C13 N2 S2 106.9(2) . . ?
C3 C2 C1 132.0(3) . . ?
C3 C2 C4 121.7(3) . . ?
C4 C2 C1 106.2(3) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.7(3) 7_665 . ?
C4 C3 H3 121.1 7_665 . ?
C22 S3 C20 92.3(3) . . ?
C21 N3 C23 121.4(6) . . ?
C22 N3 C21 115.8(4) . . ?
C22 N3 C23 122.8(6) . . ?
C2 C4 C5 111.4(3) . . ?
C3 C4 C2 120.6(3) 7_665 . ?
C3 C4 C5 128.0(3) 7_665 . ?
C4 C5 C25A 111.3(3) . . ?
C4 C5 C41 111.0(3) . . ?
C6 C5 C4 100.7(2) . . ?
C6 C5 C25A 111.8(3) . . ?
C6 C5 C41 112.1(3) . . ?
C41 C5 C25A 109.7(3) . . ?
C1 C6 C5 109.6(3) . . ?
C1 C6 C7 113.5(3) . . ?
C7 C6 C5 136.8(3) . . ?
C6 C7 H7 123.9 . . ?
C8 C7 C6 112.3(3) . . ?
C8 C7 H7 123.9 . . ?
C7 C8 S1 111.5(2) . . ?
C7 C8 C9 130.5(3) . . ?
C9 C8 S1 118.1(2) . . ?
C10 C9 C8 122.9(3) . . ?
C10 C9 C14 115.1(3) . . ?
C14 C9 C8 121.9(3) . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 124.1(3) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(3) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 116.2(3) . . ?
C11 C12 C15 121.5(3) . . ?
C13 C12 C15 122.3(3) . . ?
N2 C13 C12 126.6(3) . . ?
N2 C13 C14 112.2(3) . . ?
C12 C13 C14 121.2(3) . . ?
N1 C14 C9 126.1(3) . . ?
N1 C14 C13 113.0(3) . . ?
C13 C14 C9 121.0(3) . . ?
O1 C15 C12 116.6(3) . . ?
O1 C15 C16 109.0(3) . . ?
C16 C15 C12 134.5(4) . . ?
C15 C16 H16 126.5 . . ?
C15 C16 C17 106.9(4) . . ?
C17 C16 H16 126.5 . . ?
C16 C17 H17 126.9 . . ?
C18 C17 C16 106.3(3) . . ?
C18 C17 H17 126.9 . . ?
O1 C18 C19 117.2(4) . . ?
C17 C18 O1 110.4(4) . . ?
C17 C18 C19 132.4(4) . . ?
C18 C19 H19 117.3 . . ?
C20 C19 C18 125.4(4) . . ?
C20 C19 H19 117.3 . . ?
C19 C20 S3 128.6(3) . . ?
C19 C20 C21 121.6(5) . . ?
C21 C20 S3 109.7(5) . . ?
O2 C21 N3 122.6(6) . . ?
O2 C21 C20 126.8(7) . . ?
N3 C21 C20 110.6(5) . . ?
N3 C22 S3 111.6(4) . . ?
N3 C22 S4 127.4(4) . . ?
S4 C22 S3 121.0(3) . . ?
N3 C23 H23A 109.8 . . ?
N3 C23 H23B 109.8 . . ?
N3 C23 C24 109.4(4) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C25A H25A 108.4 . . ?
C5 C25A H25B 108.4 . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A C5 115.6(3) . . ?
C26A C25A H25A 108.4 . . ?
C26A C25A H25B 108.4 . . ?
C25A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
C25A C26A C27A 111.5(4) . . ?
H26A C26A H26B 108.0 . . ?
C27A C26A H26A 109.3 . . ?
C27A C26A H26B 109.3 . . ?
C26A C27A H27A 108.4 . . ?
C26A C27A H27B 108.4 . . ?
C26A C27A C28B 146.9(8) . . ?
H27A C27A H27B 107.5 . . ?
C28A C27A C26A 115.4(5) . . ?
C28A C27A H27A 108.4 . . ?
C28A C27A H27B 108.4 . . ?
C27A C28A H28A 110.0 . . ?
C27A C28A H28B 110.0 . . ?
C27A C28A C29A 108.5(6) . . ?
H28A C28A H28B 108.4 . . ?
C29A C28A H28A 110.0 . . ?
C29A C28A H28B 110.0 . . ?
C28A C29A H29A 108.7 . . ?
C28A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C28A 114.1(7) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C29A C30A H30A 107.8 . . ?
C29A C30A H30B 107.8 . . ?
H30A C30A H30B 107.2 . . ?
C31A C30A C29A 117.9(8) . . ?
C31A C30A H30A 107.8 . . ?
C31A C30A H30B 107.8 . . ?
C30A C31A H31A 109.3 . . ?
C30A C31A H31B 109.3 . . ?
C30A C31A C32A 111.4(8) . . ?
H31A C31A H31B 108.0 . . ?
C32A C31A H31A 109.3 . . ?
C32A C31A H31B 109.3 . . ?
C31A C32A H32A 111.0 . . ?
C31A C32A H32B 111.0 . . ?
H32A C32A H32B 109.0 . . ?
C33A C32A C31A 103.8(8) . . ?
C33A C32A H32A 111.0 . . ?
C33A C32A H32B 111.0 . . ?
C32A C33A H33A 112.0 . . ?
C32A C33A H33B 112.0 . . ?
H33A C33A H33B 109.7 . . ?
C34A C33A C32A 98.6(8) . . ?
C34A C33A H33A 112.0 . . ?
C34A C33A H33B 112.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A C35A 110.5(10) . . ?
H34A C34A H34B 108.1 . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C34A C35A H35A 112.3 . . ?
C34A C35A H35B 112.3 . . ?
C34A C35A C36A 97.3(8) . . ?
H35A C35A H35B 109.9 . . ?
C36A C35A H35A 112.3 . . ?
C36A C35A H35B 112.3 . . ?
C35A C36A H36A 109.1 . . ?
C35A C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
C37A C36A C35A 112.6(11) . . ?
C37A C36A H36A 109.1 . . ?
C37A C36A H36B 109.1 . . ?
C36A C37A H37A 105.8 . . ?
C36A C37A H37B 105.8 . . ?
C36A C37A C38A 125.9(14) . . ?
H37A C37A H37B 106.2 . . ?
C38A C37A H37A 105.8 . . ?
C38A C37A H37B 105.8 . . ?
C37A C38A H38A 105.4 . . ?
C37A C38A H38B 105.4 . . ?
C37A C38A C39A 128(2) . . ?
H38A C38A H38B 106.0 . . ?
C39A C38A H38A 105.4 . . ?
C39A C38A H38B 105.4 . . ?
C38A C39A H39A 99.2 . . ?
C38A C39A H39B 99.2 . . ?
H39A C39A H39B 104.0 . . ?
C40A C39A C38A 150(2) . . ?
C40A C39A H39A 99.2 . . ?
C40A C39A H39B 99.2 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C27A C28B H28C 101.8 . . ?
C27A C28B H28D 101.8 . . ?
H28C C28B H28D 104.7 . . ?
C29B C28B C27A 140.9(13) . . ?
C29B C28B H28C 101.8 . . ?
C29B C28B H28D 101.8 . . ?
C28B C29B H29C 103.2 . . ?
C28B C29B H29D 103.2 . . ?
C28B C29B C30B 135.8(4) . . ?
H29C C29B H29D 105.2 . . ?
C30B C29B H29C 103.2 . . ?
C30B C29B H29D 103.2 . . ?
C29B C30B H30C 103.2 . . ?
C29B C30B H30D 103.2 . . ?
H30C C30B H30D 105.2 . . ?
C31B C30B C29B 135.8(4) . . ?
C31B C30B H30C 103.2 . . ?
C31B C30B H30D 103.2 . . ?
C30B C31B H31C 103.2 . . ?
C30B C31B H31D 103.2 . . ?
C30B C31B C32B 135.8(4) . . ?
H31C C31B H31D 105.2 . . ?
C32B C31B H31C 103.2 . . ?
C32B C31B H31D 103.2 . . ?
C31B C32B H32C 103.2 . . ?
C31B C32B H32D 103.2 . . ?
C31B C32B C33B 135.8(4) . . ?
H32C C32B H32D 105.2 . . ?
C33B C32B H32C 103.2 . . ?
C33B C32B H32D 103.2 . . ?
C32B C33B H33C 103.2 . . ?
C32B C33B H33D 103.2 . . ?
H33C C33B H33D 105.2 . . ?
C34B C33B C32B 135.8(4) . . ?
C34B C33B H33C 103.2 . . ?
C34B C33B H33D 103.2 . . ?
C33B C34B H34C 103.2 . . ?
C33B C34B H34D 103.2 . . ?
H34C C34B H34D 105.2 . . ?
C35B C34B C33B 135.8(4) . . ?
C35B C34B H34C 103.2 . . ?
C35B C34B H34D 103.2 . . ?
C34B C35B H35C 103.2 . . ?
C34B C35B H35D 103.2 . . ?
C34B C35B C36B 135.8(4) . . ?
H35C C35B H35D 105.2 . . ?
C36B C35B H35C 103.2 . . ?
C36B C35B H35D 103.2 . . ?
C35B C36B H36C 103.2 . . ?
C35B C36B H36D 103.2 . . ?
H36C C36B H36D 105.2 . . ?
C37B C36B C35B 135.8(4) . . ?
C37B C36B H36C 103.2 . . ?
C37B C36B H36D 103.2 . . ?
C36B C37B H37C 103.2 . . ?
C36B C37B H37D 103.2 . . ?
C36B C37B C38B 135.8(4) . . ?
H37C C37B H37D 105.2 . . ?
C38B C37B H37C 103.2 . . ?
C38B C37B H37D 103.2 . . ?
C37B C38B H38C 103.2 . . ?
C37B C38B H38D 103.2 . . ?
H38C C38B H38D 105.2 . . ?
C39B C38B C37B 135.8(4) . . ?
C39B C38B H38C 103.2 . . ?
C39B C38B H38D 103.2 . . ?
C38B C39B H39C 103.2 . . ?
C38B C39B H39D 103.2 . . ?
H39C C39B H39D 105.2 . . ?
C40B C39B C38B 135.8(4) . . ?
C40B C39B H39C 103.2 . . ?
C40B C39B H39D 103.2 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C5 C41 H41A 108.8 . . ?
C5 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C5 113.7(3) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.4(3) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C42 C43 H43C 108.3 . . ?
C42 C43 H43D 108.3 . . ?
C42 C43 C44A 110.1(4) . . ?
H43A C43 H43B 108.2 . . ?
H43C C43 H43D 107.4 . . ?
C44A C43 H43A 109.6 . . ?
C44A C43 H43B 109.6 . . ?
C44B C43 C42 116.0(4) . . ?
C44B C43 H43C 108.3 . . ?
C44B C43 H43D 108.3 . . ?
C43 C44A H44A 109.0 . . ?
C43 C44A H44B 109.0 . . ?
H44A C44A H44B 107.8 . . ?
C45A C44A C43 113.0(6) . . ?
C45A C44A H44A 109.0 . . ?
C45A C44A H44B 109.0 . . ?
C44A C45A H45A 109.1 . . ?
C44A C45A H45B 109.1 . . ?
C44A C45A C46A 112.4(6) . . ?
H45A C45A H45B 107.9 . . ?
C46A C45A H45A 109.1 . . ?
C46A C45A H45B 109.1 . . ?
C45A C46A H46A 109.1 . . ?
C45A C46A H46B 109.1 . . ?
H46A C46A H46B 107.8 . . ?
C47A C46A C45A 112.6(5) . . ?
C47A C46A H46A 109.1 . . ?
C47A C46A H46B 109.1 . . ?
C46A C47A H47A 108.4 . . ?
C46A C47A H47B 108.4 . . ?
C46A C47A C48A 115.3(5) . . ?
H47A C47A H47B 107.5 . . ?
C48A C47A H47A 108.4 . . ?
C48A C47A H47B 108.4 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A C49A 110.7(5) . . ?
H48A C48A H48B 108.1 . . ?
C49A C48A H48A 109.5 . . ?
C49A C48A H48B 109.5 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 108.1 . . ?
C50A C49A C48A 110.5(5) . . ?
C50A C49A H49A 109.5 . . ?
C50A C49A H49B 109.5 . . ?
C49A C50A H50A 109.2 . . ?
C49A C50A H50B 109.2 . . ?
C49A C50A C51A 111.9(5) . . ?
H50A C50A H50B 107.9 . . ?
C51A C50A H50A 109.2 . . ?
C51A C50A H50B 109.2 . . ?
C50A C51A H51A 109.1 . . ?
C50A C51A H51B 109.1 . . ?
H51A C51A H51B 107.8 . . ?
C52A C51A C50A 112.6(5) . . ?
C52A C51A H51A 109.1 . . ?
C52A C51A H51B 109.1 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 108.1 . . ?
C53A C52A C51A 110.6(5) . . ?
C53A C52A H52A 109.5 . . ?
C53A C52A H52B 109.5 . . ?
C52A C53A H53A 109.7 . . ?
C52A C53A H53B 109.7 . . ?
C52A C53A C54A 110.0(6) . . ?
H53A C53A H53B 108.2 . . ?
C54A C53A H53A 109.7 . . ?
C54A C53A H53B 109.7 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 108.1 . . ?
C55A C54A C53A 110.5(8) . . ?
C55A C54A H54A 109.5 . . ?
C55A C54A H54B 109.5 . . ?
C54A C55A H55A 108.4 . . ?
C54A C55A H55B 108.4 . . ?
C54A C55A C56A 115.3(11) . . ?
H55A C55A H55B 107.5 . . ?
C56A C55A H55A 108.4 . . ?
C56A C55A H55B 108.4 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C43 C44B H44C 107.6 . . ?
C43 C44B H44D 107.6 . . ?
C43 C44B C45B 119.1(6) . . ?
H44C C44B H44D 107.0 . . ?
C45B C44B H44C 107.6 . . ?
C45B C44B H44D 107.6 . . ?
C44B C45B H45C 108.6 . . ?
C44B C45B H45D 108.6 . . ?
C44B C45B C46B 114.6(6) . . ?
H45C C45B H45D 107.6 . . ?
C46B C45B H45C 108.6 . . ?
C46B C45B H45D 108.6 . . ?
C45B C46B H46C 107.6 . . ?
C45B C46B H46D 107.6 . . ?
H46C C46B H46D 107.1 . . ?
C47B C46B C45B 118.7(6) . . ?
C47B C46B H46C 107.6 . . ?
C47B C46B H46D 107.6 . . ?
C46B C47B H47C 107.6 . . ?
C46B C47B H47D 107.6 . . ?
H47C C47B H47D 107.0 . . ?
C48B C47B C46B 118.8(5) . . ?
C48B C47B H47C 107.6 . . ?
C48B C47B H47D 107.6 . . ?
C47B C48B H48C 109.4 . . ?
C47B C48B H48D 109.4 . . ?
C47B C48B C49B 111.3(5) . . ?
H48C C48B H48D 108.0 . . ?
C49B C48B H48C 109.4 . . ?
C49B C48B H48D 109.4 . . ?
C48B C49B H49C 109.0 . . ?
C48B C49B H49D 109.0 . . ?
C48B C49B C50B 112.8(5) . . ?
H49C C49B H49D 107.8 . . ?
C50B C49B H49C 109.0 . . ?
C50B C49B H49D 109.0 . . ?
C49B C50B H50C 109.4 . . ?
C49B C50B H50D 109.4 . . ?
C49B C50B C51B 111.0(5) . . ?
H50C C50B H50D 108.0 . . ?
C51B C50B H50C 109.4 . . ?
C51B C50B H50D 109.4 . . ?
C50B C51B H51C 109.1 . . ?
C50B C51B H51D 109.1 . . ?
H51C C51B H51D 107.8 . . ?
C52B C51B C50B 112.6(5) . . ?
C52B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C51B C52B H52C 109.6 . . ?
C51B C52B H52D 109.6 . . ?
H52C C52B H52D 108.1 . . ?
C53B C52B C51B 110.5(5) . . ?
C53B C52B H52C 109.6 . . ?
C53B C52B H52D 109.6 . . ?
C52B C53B H53C 109.3 . . ?
C52B C53B H53D 109.3 . . ?
C52B C53B C54B 111.5(6) . . ?
H53C C53B H53D 108.0 . . ?
C54B C53B H53C 109.3 . . ?
C54B C53B H53D 109.3 . . ?
C53B C54B H54C 109.2 . . ?
C53B C54B H54D 109.2 . . ?
H54C C54B H54D 107.9 . . ?
C55B C54B C53B 112.0(9) . . ?
C55B C54B H54C 109.2 . . ?
C55B C54B H54D 109.2 . . ?
C54B C55B H55C 110.5 . . ?
C54B C55B H55D 110.5 . . ?
C54B C55B C56B 106.2(14) . . ?
H55C C55B H55D 108.7 . . ?
C56B C55B H55C 110.5 . . ?
C56B C55B H55D 110.5 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 1.8(6) . . . . ?
S1 C1 C2 C4 178.7(3) . . . . ?
S1 C1 C6 C5 179.0(2) . . . . ?
S1 C1 C6 C7 -2.9(3) . . . . ?
S1 C8 C9 C10 17.3(4) . . . . ?
S1 C8 C9 C14 -159.9(2) . . . . ?
C1 S1 C8 C7 -1.5(2) . . . . ?
C1 S1 C8 C9 177.3(2) . . . . ?
C1 C2 C3 C4 176.1(3) . . . 7_665 ?
C1 C2 C4 C3 -176.9(3) . . . 7_665 ?
C1 C2 C4 C5 1.4(3) . . . . ?
C1 C6 C7 C8 1.8(4) . . . . ?
O1 C15 C16 C17 0.4(4) . . . . ?
O1 C18 C19 C20 1.8(5) . . . . ?
N1 S2 N2 C13 0.4(3) . . . . ?
S2 N1 C14 C9 179.5(2) . . . . ?
S2 N1 C14 C13 0.1(3) . . . . ?
S2 N2 C13 C12 -179.2(2) . . . . ?
S2 N2 C13 C14 -0.3(3) . . . . ?
N2 C13 C14 N1 0.1(4) . . . . ?
N2 C13 C14 C9 -179.3(3) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
C2 C4 C5 C6 -2.7(3) . . . . ?
C2 C4 C5 C25A 116.0(3) . . . . ?
C2 C4 C5 C41 -121.5(3) . . . . ?
C3 C2 C4 C3 0.3(5) . . . 7_665 ?
C3 C2 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 175.5(3) 7_665 . . . ?
C3 C4 C5 C25A -65.8(4) 7_665 . . . ?
C3 C4 C5 C41 56.7(4) 7_665 . . . ?
S3 C20 C21 O2 -179.5(3) . . . . ?
S3 C20 C21 N3 -0.5(4) . . . . ?
C4 C2 C3 C4 -0.3(5) . . . 7_665 ?
C4 C5 C6 C1 3.0(3) . . . . ?
C4 C5 C6 C7 -174.4(3) . . . . ?
C4 C5 C25A C26A -59.4(4) . . . . ?
C4 C5 C41 C42 59.6(4) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C5 C25A C26A C27A 175.3(3) . . . . ?
C5 C41 C42 C43 -162.5(4) . . . . ?
C6 C1 C2 C3 -176.2(3) . . . . ?
C6 C1 C2 C4 0.6(3) . . . . ?
C6 C5 C25A C26A 52.3(4) . . . . ?
C6 C5 C41 C42 -52.1(4) . . . . ?
C6 C7 C8 S1 0.1(3) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C7 C8 C9 C10 -164.2(3) . . . . ?
C7 C8 C9 C14 18.6(4) . . . . ?
C8 S1 C1 C2 -175.6(3) . . . . ?
C8 S1 C1 C6 2.5(2) . . . . ?
C8 C9 C10 C11 -177.0(3) . . . . ?
C8 C9 C14 N1 -1.6(4) . . . . ?
C8 C9 C14 C13 177.8(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C9 C14 N1 -179.0(3) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C10 C11 C12 C15 179.1(3) . . . . ?
C11 C12 C13 N2 178.4(3) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C15 O1 -3.8(4) . . . . ?
C11 C12 C15 C16 176.5(4) . . . . ?
C12 C13 C14 N1 179.1(3) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C12 C15 C16 C17 -179.9(3) . . . . ?
C13 C12 C15 O1 174.0(3) . . . . ?
C13 C12 C15 C16 -5.7(5) . . . . ?
C14 N1 S2 N2 -0.3(3) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C15 O1 C18 C17 1.1(4) . . . . ?
C15 O1 C18 C19 -179.7(3) . . . . ?
C15 C12 C13 N2 0.5(5) . . . . ?
C15 C12 C13 C14 -178.3(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 O1 -0.8(4) . . . . ?
C16 C17 C18 C19 -179.9(4) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C18 O1 C15 C12 179.4(3) . . . . ?
C18 O1 C15 C16 -0.9(3) . . . . ?
C18 C19 C20 S3 2.0(5) . . . . ?
C18 C19 C20 C21 178.2(3) . . . . ?
C19 C20 C21 O2 3.7(6) . . . . ?
C19 C20 C21 N3 -177.3(3) . . . . ?
C20 S3 C22 N3 0.6(3) . . . . ?
C20 S3 C22 S4 -178.4(3) . . . . ?
C21 N3 C22 S3 -1.1(4) . . . . ?
C21 N3 C22 S4 177.8(3) . . . . ?
C21 N3 C23 C24 -85.6(7) . . . . ?
C22 S3 C20 C19 176.5(3) . . . . ?
C22 S3 C20 C21 -0.1(3) . . . . ?
C22 N3 C21 O2 -179.9(4) . . . . ?
C22 N3 C21 C20 1.0(5) . . . . ?
C22 N3 C23 C24 92.2(8) . . . . ?
C23 N3 C21 O2 -2.0(6) . . . . ?
C23 N3 C21 C20 178.9(3) . . . . ?
C23 N3 C22 S3 -178.9(3) . . . . ?
C23 N3 C22 S4 0.0(6) . . . . ?
C25A C5 C6 C1 -115.3(3) . . . . ?
C25A C5 C6 C7 67.3(5) . . . . ?
C25A C5 C41 C42 -177.0(3) . . . . ?
C25A C26A C27A C28A 175.9(7) . . . . ?
C25A C26A C27A C28B -88.6(14) . . . . ?
C26A C27A C28A C29A 167.3(8) . . . . ?
C26A C27A C28B C29B -125.4(17) . . . . ?
C27A C28A C29A C30A -179.4(10) . . . . ?
C27A C28B C29B C30B 79(3) . . . . ?
C28A C29A C30A C31A -179.4(11) . . . . ?
C29A C30A C31A C32A 172.8(12) . . . . ?
C30A C31A C32A C33A -175.0(11) . . . . ?
C31A C32A C33A C34A 170.2(11) . . . . ?
C32A C33A C34A C35A -170.8(13) . . . . ?
C33A C34A C35A C36A 169.9(14) . . . . ?
C34A C35A C36A C37A -174.7(14) . . . . ?
C35A C36A C37A C38A -178(2) . . . . ?
C36A C37A C38A C39A 152(3) . . . . ?
C37A C38A C39A C40A 89(6) . . . . ?
C28B C29B C30B C31B -121.6(16) . . . . ?
C29B C30B C31B C32B -132.2(14) . . . . ?
C30B C31B C32B C33B 95.7(16) . . . . ?
C31B C32B C33B C34B 112(2) . . . . ?
C32B C33B C34B C35B 175.2(14) . . . . ?
C33B C34B C35B C36B 114(3) . . . . ?
C34B C35B C36B C37B -177.1(12) . . . . ?
C35B C36B C37B C38B -136(3) . . . . ?
C36B C37B C38B C39B -17(5) . . . . ?
C37B C38B C39B C40B 127(3) . . . . ?
C41 C5 C6 C1 121.0(3) . . . . ?
C41 C5 C6 C7 -56.4(5) . . . . ?
C41 C5 C25A C26A 177.3(3) . . . . ?
C41 C42 C43 C44A 168.8(5) . . . . ?
C41 C42 C43 C44B -161.2(6) . . . . ?
C42 C43 C44A C45A -174.2(6) . . . . ?
C42 C43 C44B C45B -171.0(7) . . . . ?
C43 C44A C45A C46A -128.1(9) . . . . ?
C43 C44B C45B C46B 135.1(9) . . . . ?
C44A C45A C46A C47A -177.2(8) . . . . ?
C45A C46A C47A C48A 141.2(9) . . . . ?
C46A C47A C48A C49A 179.8(9) . . . . ?
C47A C48A C49A C50A 179.5(9) . . . . ?
C48A C49A C50A C51A -176.2(10) . . . . ?
C49A C50A C51A C52A -178.2(11) . . . . ?
C50A C51A C52A C53A 178.5(11) . . . . ?
C51A C52A C53A C54A 174.4(10) . . . . ?
C52A C53A C54A C55A 175.8(12) . . . . ?
C53A C54A C55A C56A -178.4(13) . . . . ?
C44B C45B C46B C47B -175.1(8) . . . . ?
C45B C46B C47B C48B -158.2(9) . . . . ?
C46B C47B C48B C49B 177.0(9) . . . . ?
C47B C48B C49B C50B -178.2(9) . . . . ?
C48B C49B C50B C51B 175.8(10) . . . . ?
C49B C50B C51B C52B -178.2(10) . . . . ?
C50B C51B C52B C53B -178.4(11) . . . . ?
C51B C52B C53B C54B -174.6(11) . . . . ?
C52B C53B C54B C55B 173.4(12) . . . . ?
C53B C54B C55B C56B 176.1(14) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.141 0.250 112.7 12.0 '0.375 C3H6O'
2 0.000 0.859 0.750 112.7 12.2 '0.375 C3H6O'
3 0.246 0.331 0.697 83.3 15.6 '0.5 C3H6O'
4 0.246 0.669 0.197 83.3 15.6 '0.5 C3H6O'
5 0.254 0.169 0.303 83.3 15.6 '0.5 C3H6O'
6 0.254 0.831 0.803 83.3 15.6 '0.5 C3H6O'
7 0.500 0.359 0.750 112.7 12.2 '0.375 C3H6O'
8 0.500 0.641 0.250 112.7 12.0 '0.375 C3H6O'
9 0.746 0.169 0.197 83.3 15.6 '0.5 C3H6O'
10 0.746 0.831 0.697 83.3 15.6 '0.5 C3H6O'
11 0.754 0.331 0.803 83.3 15.6 '0.5 C3H6O'
12 0.754 0.669 0.303 83.3 15.6 '0.5 C3H6O'

