# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1976667'
loop_
_audit_author_name
_audit_author_address
Luona
;Guizhou University
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H33 N3 O4 S2), F, C16 H36 N'
_chemical_formula_sum            'C72 H102 F N7 O8 S4'
_chemical_formula_weight         1340.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.4040(17)
_cell_length_b                   16.5999(19)
_cell_length_c                   29.998(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8168.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.7201.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1695
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100660
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.018
_diffrn_reflns_theta_max         67.018
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                8879
_reflns_number_total             14480
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 2762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         14480
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2'B-H3B
 2.315 with sigma of 0.02
 H3B-H1'B
 2.96 with sigma of 0.02
 H1'B-H2'B
 2.404 with sigma of 0.02
 C68-C67 = C64-C63
 1.53 with sigma of 0.02
 C30-C29 \\sim C30-C31 \\sim C29-C31
 with sigma of 0.04
 C32-C33 \\sim C32-C30 \\sim C32-C29 \\sim C32-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17: within 1.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.8A
C32: within 1.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.8A
C69 \\sim C70 \\sim C71 \\sim C72: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
C32 \\sim C30 \\sim C29' \\sim C31': within 1.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.8A
C1' \\sim C2' \\sim C3: within 1.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.8A
C4 \\sim C1' \\sim C2' \\sim C3: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
C4 \\sim C1 \\sim C2 \\sim C10B: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
Uanis(C2) \\sim Ueq, Uanis(C1') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C32, C29, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C1, C2, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1', C2', C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(H1'C)=Sof(C2')=Sof(H2'A)=Sof(H2'B)=Sof(H2'C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C29')=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31')=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B), C49(H49A,H49B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B),
  C70(H70A,H70B), C71(H71A,H71B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C6(H6), C10(H10), C14(H14), C16(H16), C23(H23),
 C24(H24), C25(H25), C27(H27), N4(H4), N5(H5), N6(H6A), C34(H34), C38(H38),
 C40(H40), C46(H46), C51(H51), C52(H52), C53(H53), C55(H55)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C10B(H10A,H10B,H10C), C1'(H1'A,H1'B,H1'C), C2'(H2'A,
 H2'B,H2'C), C3(H3A,H3B,H3C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C31'(H31D,H31E,H31F),
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C72(H72A,H72B,
 H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.07987(15) 0.59750(11) 0.82310(7) 0.0700(6) Uani 1 1 d . . . . .
S2 S -0.18168(12) 0.33531(11) 0.82637(7) 0.0640(5) Uani 1 1 d . . . . .
O1 O 0.1176(5) 0.6682(3) 0.8420(2) 0.105(2) Uani 1 1 d . . . . .
O2 O -0.0075(4) 0.5903(3) 0.8214(2) 0.0765(16) Uani 1 1 d . . . . .
O3 O -0.1739(4) 0.4218(3) 0.8218(2) 0.0746(16) Uani 1 1 d . . . . .
O4 O -0.2504(4) 0.3019(4) 0.8492(2) 0.090(2) Uani 1 1 d . . . . .
N1 N -0.0088(4) 0.4270(3) 0.8489(2) 0.0582(15) Uani 1 1 d . . . . .
H1 H -0.041676 0.458329 0.834877 0.070 Uiso 1 1 calc R U . . .
N2 N 0.1137(4) 0.5882(4) 0.7740(2) 0.0687(18) Uani 1 1 d . . . . .
H2 H 0.162159 0.605448 0.768765 0.082 Uiso 1 1 calc R U . . .
N3 N -0.1811(4) 0.2976(4) 0.7781(2) 0.0652(18) Uani 1 1 d . . . . .
H3 H -0.202977 0.250890 0.774697 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3117(6) 0.4615(7) 0.9198(4) 0.097(3) Uani 1 1 d . U . . .
C5 C 0.2256(6) 0.4547(5) 0.8983(3) 0.077(3) Uani 1 1 d . . . . .
C6 C 0.1920(6) 0.5191(5) 0.8737(3) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.222916 0.565593 0.870029 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1137(5) 0.5161(4) 0.8546(3) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.0687(5) 0.4466(4) 0.8616(3) 0.0616(19) Uani 1 1 d . . . . .
C9 C 0.1031(5) 0.3802(5) 0.8851(3) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.1799(5) 0.3862(5) 0.9031(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.201348 0.342809 0.918865 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0423(5) 0.3180(4) 0.8849(3) 0.0587(19) Uani 1 1 d . . . . .
C12 C -0.0263(5) 0.3495(4) 0.8620(2) 0.0562(17) Uani 1 1 d . . . . .
C13 C -0.0955(5) 0.3026(4) 0.8557(3) 0.0580(18) Uani 1 1 d . . . . .
C14 C -0.0945(5) 0.2222(4) 0.8728(3) 0.063(2) Uani 1 1 d . . . . .
H14 H -0.139641 0.189307 0.868405 0.076 Uiso 1 1 calc R U . . .
C15 C -0.0271(5) 0.1918(4) 0.8962(2) 0.0577(19) Uani 1 1 d . . . . .
C16 C 0.0412(5) 0.2395(5) 0.9022(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.086113 0.219665 0.917534 0.078 Uiso 1 1 calc R U . . .
C17 C -0.0286(6) 0.1046(5) 0.9146(3) 0.066(2) Uani 1 1 d . . . . .
C18 C -0.1140(7) 0.0736(6) 0.9227(5) 0.122(5) Uani 1 1 d . . . . .
H18A H -0.111840 0.017334 0.930001 0.183 Uiso 1 1 calc R U . . .
H18B H -0.146232 0.081077 0.896340 0.183 Uiso 1 1 calc R U . . .
H18C H -0.138155 0.102760 0.947010 0.183 Uiso 1 1 calc R U . . .
C19 C 0.0126(8) 0.1021(7) 0.9604(4) 0.120(4) Uani 1 1 d . . . . .
H19A H 0.001512 0.151217 0.976096 0.179 Uiso 1 1 calc R U . . .
H19B H 0.070420 0.096053 0.956620 0.179 Uiso 1 1 calc R U . . .
H19C H -0.008251 0.057290 0.977119 0.179 Uiso 1 1 calc R U . . .
C20 C 0.0132(11) 0.0498(6) 0.8819(4) 0.165(7) Uani 1 1 d . . . . .
H20A H 0.071135 0.052639 0.886188 0.247 Uiso 1 1 calc R U . . .
H20B H 0.000130 0.066379 0.852048 0.247 Uiso 1 1 calc R U . . .
H20C H -0.004932 -0.004528 0.886454 0.247 Uiso 1 1 calc R U . . .
C21 C 0.0689(5) 0.5524(4) 0.7369(3) 0.067(2) Uani 1 1 d . . . . .
H21A H 0.101686 0.557153 0.710110 0.080 Uiso 1 1 calc R U . . .
H21B H 0.019326 0.583176 0.732166 0.080 Uiso 1 1 calc R U . . .
C22 C 0.0460(5) 0.4639(4) 0.7433(2) 0.0595(19) Uani 1 1 d . . . . .
C23 C 0.1036(6) 0.4068(5) 0.7537(3) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.157789 0.422028 0.757356 0.090 Uiso 1 1 calc R U . . .
C24 C 0.0819(6) 0.3277(5) 0.7588(3) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.121542 0.289809 0.766044 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0039(6) 0.3037(5) 0.7535(3) 0.075(2) Uani 1 1 d . . . . .
H25 H -0.009289 0.249537 0.756716 0.091 Uiso 1 1 calc R U . . .
C26 C -0.0578(5) 0.3597(4) 0.7432(2) 0.0599(19) Uani 1 1 d . . . . .
C27 C -0.0334(5) 0.4402(4) 0.7381(3) 0.0582(18) Uani 1 1 d . . . . .
H27 H -0.072364 0.478739 0.730887 0.070 Uiso 1 1 calc R U . . .
C28 C -0.1459(6) 0.3363(5) 0.7385(3) 0.074(2) Uani 1 1 d . . . . .
H28A H -0.177320 0.384230 0.731778 0.089 Uiso 1 1 calc R U . . .
H28B H -0.151139 0.299835 0.713439 0.089 Uiso 1 1 calc R U . . .
C1 C 0.3412(16) 0.5501(16) 0.9219(11) 0.110(6) Uani 0.434(13) 1 d . U P A 1
H1A H 0.334547 0.574746 0.893165 0.165 Uiso 0.434(13) 1 calc R U P A 1
H1B H 0.397763 0.551342 0.930155 0.165 Uiso 0.434(13) 1 calc R U P A 1
H1C H 0.309746 0.579002 0.943578 0.165 Uiso 0.434(13) 1 calc R U P A 1
C2 C 0.298(2) 0.4261(19) 0.9657(10) 0.113(5) Uani 0.434(13) 1 d . U P A 1
H2A H 0.282590 0.468106 0.985959 0.170 Uiso 0.434(13) 1 calc R U P A 1
H2B H 0.347612 0.401324 0.975902 0.170 Uiso 0.434(13) 1 calc R U P A 1
H2C H 0.255680 0.386419 0.964252 0.170 Uiso 0.434(13) 1 calc R U P A 1
C10B C 0.3657(18) 0.405(2) 0.8946(11) 0.118(7) Uani 0.434(13) 1 d . U P A 1
H10A H 0.372926 0.356443 0.911392 0.177 Uiso 0.434(13) 1 calc R U P A 1
H10B H 0.417788 0.430062 0.889722 0.177 Uiso 0.434(13) 1 calc R U P A 1
H10C H 0.341177 0.392607 0.866347 0.177 Uiso 0.434(13) 1 calc R U P A 1
C1' C 0.3079(16) 0.5305(15) 0.9556(9) 0.133(8) Uani 0.566(13) 1 d . U P A 2
H1'A H 0.293314 0.580254 0.941320 0.199 Uiso 0.566(13) 1 calc R U P A 2
H1'B H 0.360222 0.536125 0.969534 0.199 Uiso 0.566(13) 1 calc DR U P A 2
H1'C H 0.267765 0.517310 0.977687 0.199 Uiso 0.566(13) 1 calc R U P A 2
C2' C 0.3344(12) 0.3835(13) 0.9457(7) 0.104(6) Uani 0.566(13) 1 d . U P A 2
H2'A H 0.291510 0.370472 0.966259 0.155 Uiso 0.566(13) 1 calc R U P A 2
H2'B H 0.384213 0.391976 0.961827 0.155 Uiso 0.566(13) 1 calc DR U P A 2
H2'C H 0.341426 0.339949 0.925021 0.155 Uiso 0.566(13) 1 calc R U P A 2
C3 C 0.3808(13) 0.4704(18) 0.8838(8) 0.136(8) Uani 0.566(13) 1 d . U P A 2
H3A H 0.363311 0.446027 0.856391 0.205 Uiso 0.566(13) 1 calc R U P A 2
H3B H 0.429383 0.444147 0.894133 0.205 Uiso 0.566(13) 1 calc DR U P A 2
H3C H 0.391882 0.526497 0.878841 0.205 Uiso 0.566(13) 1 calc R U P A 2
S3 S 0.30158(12) 0.46776(11) 0.68109(7) 0.0585(5) Uani 1 1 d . . . . .
S4 S 0.57589(14) 0.21733(10) 0.69022(7) 0.0627(5) Uani 1 1 d . . . . .
O5 O 0.2273(3) 0.4944(4) 0.6612(2) 0.0783(17) Uani 1 1 d . . . . .
O6 O 0.3139(3) 0.3824(3) 0.69027(19) 0.0652(14) Uani 1 1 d . . . . .
O7 O 0.4881(3) 0.2242(3) 0.69570(19) 0.0705(15) Uani 1 1 d . . . . .
O8 O 0.6111(4) 0.1447(3) 0.6721(2) 0.0849(19) Uani 1 1 d . . . . .
N4 N 0.4765(4) 0.3789(3) 0.65841(19) 0.0520(14) Uani 1 1 d . . . . .
H4 H 0.447873 0.350458 0.676538 0.062 Uiso 1 1 calc R U . . .
N5 N 0.6171(4) 0.2326(4) 0.7376(2) 0.0624(16) Uani 1 1 d . . . . .
H5 H 0.666068 0.215687 0.741682 0.075 Uiso 1 1 calc R U . . .
N6 N 0.3129(4) 0.5146(3) 0.72684(19) 0.0595(16) Uani 1 1 d . . . . .
H6A H 0.294635 0.563030 0.728617 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4246(6) 0.6721(4) 0.5647(3) 0.077(2) Uani 1 1 d D U . . .
C33 C 0.4346(5) 0.5950(4) 0.5907(3) 0.064(2) Uani 1 1 d D . . . .
C34 C 0.3734(5) 0.5661(4) 0.6194(3) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.325352 0.595621 0.621434 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3799(5) 0.4964(4) 0.6450(2) 0.0546(17) Uani 1 1 d . . . . .
C36 C 0.4523(5) 0.4513(4) 0.6396(2) 0.0540(17) Uani 1 1 d . . . . .
C37 C 0.5138(5) 0.4778(4) 0.6112(3) 0.0576(18) Uani 1 1 d . . . . .
C38 C 0.5042(5) 0.5500(4) 0.5876(3) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.546307 0.567762 0.569368 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5785(5) 0.4199(4) 0.6140(3) 0.0554(18) Uani 1 1 d . . . . .
C40 C 0.6533(5) 0.4141(4) 0.5925(3) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.667990 0.453102 0.571687 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7062(5) 0.3516(4) 0.6013(3) 0.062(2) Uani 1 1 d . . . . .
C42 C 0.7893(6) 0.3452(5) 0.5798(3) 0.073(2) Uani 1 1 d . . . . .
C43 C 0.7989(7) 0.4032(7) 0.5424(4) 0.113(4) Uani 1 1 d . . . . .
H43A H 0.800221 0.457094 0.554015 0.170 Uiso 1 1 calc R U . . .
H43B H 0.753853 0.397741 0.522245 0.170 Uiso 1 1 calc R U . . .
H43C H 0.848875 0.392230 0.526909 0.170 Uiso 1 1 calc R U . . .
C44 C 0.8009(7) 0.2614(6) 0.5598(4) 0.115(4) Uani 1 1 d . . . . .
H44A H 0.755293 0.248756 0.541007 0.172 Uiso 1 1 calc R U . . .
H44B H 0.804779 0.222381 0.583265 0.172 Uiso 1 1 calc R U . . .
H44C H 0.850081 0.260524 0.542377 0.172 Uiso 1 1 calc R U . . .
C45 C 0.8551(7) 0.3591(7) 0.6160(4) 0.103(3) Uani 1 1 d . . . . .
H45A H 0.908211 0.353117 0.602993 0.154 Uiso 1 1 calc R U . . .
H45B H 0.848292 0.320324 0.639436 0.154 Uiso 1 1 calc R U . . .
H45C H 0.849473 0.412437 0.627929 0.154 Uiso 1 1 calc R U . . .
C46 C 0.6784(6) 0.2925(4) 0.6327(3) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.713579 0.250338 0.639568 0.082 Uiso 1 1 calc R U . . .
C47 C 0.6034(5) 0.2937(4) 0.6536(2) 0.0540(17) Uani 1 1 d . . . . .
C48 C 0.5529(5) 0.3597(4) 0.6437(2) 0.0553(18) Uani 1 1 d . . . . .
C49 C 0.5768(6) 0.2730(5) 0.7740(3) 0.073(2) Uani 1 1 d . . . . .
H49A H 0.613417 0.273603 0.799426 0.088 Uiso 1 1 calc R U . . .
H49B H 0.529190 0.241876 0.782397 0.088 Uiso 1 1 calc R U . . .
C50 C 0.5502(5) 0.3586(5) 0.7645(3) 0.063(2) Uani 1 1 d . . . . .
C51 C 0.6043(5) 0.4140(5) 0.7481(3) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.658733 0.400260 0.744020 0.088 Uiso 1 1 calc R U . . .
C52 C 0.5766(6) 0.4920(5) 0.7375(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.613169 0.529423 0.725958 0.106 Uiso 1 1 calc R U . . .
C53 C 0.4971(5) 0.5136(5) 0.7438(3) 0.069(2) Uani 1 1 d . . . . .
H53 H 0.480485 0.565916 0.737357 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4405(5) 0.4575(4) 0.7600(3) 0.0584(19) Uani 1 1 d . . . . .
C55 C 0.4691(5) 0.3796(4) 0.7701(3) 0.0607(19) Uani 1 1 d . . . . .
H55 H 0.432543 0.341297 0.780741 0.073 Uiso 1 1 calc R U . . .
C56 C 0.3529(5) 0.4799(5) 0.7665(3) 0.064(2) Uani 1 1 d . . . . .
H56A H 0.322992 0.432189 0.775455 0.077 Uiso 1 1 calc R U . . .
H56B H 0.349366 0.518538 0.790638 0.077 Uiso 1 1 calc R U . . .
C29 C 0.3443(16) 0.7154(17) 0.5719(10) 0.095(8) Uani 0.434(13) 1 d D . P A 1
H29A H 0.340220 0.759821 0.551550 0.143 Uiso 0.434(13) 1 calc R U P A 1
H29B H 0.341685 0.735055 0.601973 0.143 Uiso 0.434(13) 1 calc R U P A 1
H29C H 0.300011 0.678688 0.566777 0.143 Uiso 0.434(13) 1 calc R U P A 1
C30 C 0.433(2) 0.653(2) 0.5154(8) 0.095(7) Uani 0.434(13) 1 d D U P A 1
H30A H 0.409269 0.601247 0.509352 0.143 Uiso 0.434(13) 1 calc R U P A 1
H30B H 0.490006 0.651674 0.507578 0.143 Uiso 0.434(13) 1 calc R U P A 1
H30C H 0.406041 0.693438 0.498158 0.143 Uiso 0.434(13) 1 calc R U P A 1
C31 C 0.4953(14) 0.7291(12) 0.5764(9) 0.092(6) Uani 0.434(13) 1 d D . P A 1
H31A H 0.492749 0.776031 0.557732 0.139 Uiso 0.434(13) 1 calc R U P A 1
H31B H 0.546222 0.701948 0.571709 0.139 Uiso 0.434(13) 1 calc R U P A 1
H31C H 0.491033 0.745038 0.607087 0.139 Uiso 0.434(13) 1 calc R U P A 1
C29' C 0.3448(19) 0.6849(19) 0.5477(11) 0.142(9) Uani 0.566(13) 1 d . U P A 2
H29D H 0.316330 0.634458 0.546227 0.213 Uiso 0.566(13) 1 calc R U P A 2
H29E H 0.348290 0.707848 0.518365 0.213 Uiso 0.566(13) 1 calc R U P A 2
H29F H 0.315821 0.721144 0.566961 0.213 Uiso 0.566(13) 1 calc R U P A 2
C30' C 0.481(2) 0.6782(18) 0.5253(10) 0.167(18) Uani 0.566(13) 1 d . . P A 2
H30D H 0.536037 0.682709 0.535564 0.251 Uiso 0.566(13) 1 calc R U P A 2
H30E H 0.466900 0.724916 0.508065 0.251 Uiso 0.566(13) 1 calc R U P A 2
H30F H 0.475313 0.630857 0.507190 0.251 Uiso 0.566(13) 1 calc R U P A 2
C31' C 0.432(2) 0.7411(11) 0.5976(8) 0.131(8) Uani 0.566(13) 1 d . U P A 2
H31D H 0.391828 0.734737 0.620692 0.196 Uiso 0.566(13) 1 calc R U P A 2
H31E H 0.422658 0.791210 0.582349 0.196 Uiso 0.566(13) 1 calc R U P A 2
H31F H 0.485317 0.741168 0.610458 0.196 Uiso 0.566(13) 1 calc R U P A 2
F1 F 0.2468(2) 0.6572(2) 0.7416(2) 0.0791(15) Uani 1 1 d . . . . .
N7 N 0.2717(5) 0.1660(4) 0.6455(2) 0.0683(18) Uani 1 1 d . . . . .
C57 C 0.2855(6) 0.1792(5) 0.6958(3) 0.071(2) Uani 1 1 d . . . . .
H57A H 0.341955 0.166511 0.702457 0.085 Uiso 1 1 calc R U . . .
H57B H 0.277682 0.235985 0.702146 0.085 Uiso 1 1 calc R U . . .
C58 C 0.2332(6) 0.1324(6) 0.7265(3) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.242998 0.075273 0.722339 0.107 Uiso 1 1 calc R U . . .
H58B H 0.176313 0.143157 0.720055 0.107 Uiso 1 1 calc R U . . .
C59 C 0.2522(6) 0.1558(6) 0.7737(3) 0.086(3) Uani 1 1 d . . . . .
H59A H 0.242981 0.213220 0.776745 0.104 Uiso 1 1 calc R U . . .
H59B H 0.309702 0.146125 0.778905 0.104 Uiso 1 1 calc R U . . .
C60 C 0.2039(11) 0.1127(11) 0.8100(5) 0.186(8) Uani 1 1 d . . . . .
H60A H 0.150258 0.100358 0.799126 0.280 Uiso 1 1 calc R U . . .
H60B H 0.199706 0.146902 0.835684 0.280 Uiso 1 1 calc R U . . .
H60C H 0.231268 0.063680 0.818011 0.280 Uiso 1 1 calc R U . . .
C61 C 0.2863(6) 0.0812(5) 0.6315(3) 0.078(2) Uani 1 1 d . . . . .
H61A H 0.276994 0.077702 0.599674 0.093 Uiso 1 1 calc R U . . .
H61B H 0.245644 0.047659 0.645929 0.093 Uiso 1 1 calc R U . . .
C62 C 0.3688(7) 0.0457(5) 0.6412(3) 0.093(3) Uani 1 1 d . . . . .
H62A H 0.410152 0.083580 0.631503 0.112 Uiso 1 1 calc R U . . .
H62B H 0.374332 0.039341 0.673197 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3848(8) -0.0337(7) 0.6195(4) 0.112(4) Uani 1 1 d D . . . .
H63A H 0.342486 -0.071113 0.628638 0.135 Uiso 1 1 calc R U . . .
H63B H 0.436255 -0.054372 0.630548 0.135 Uiso 1 1 calc R U . . .
C64 C 0.3879(9) -0.0326(8) 0.5694(4) 0.134(5) Uani 1 1 d D . . . .
H64A H 0.335731 -0.016887 0.557876 0.201 Uiso 1 1 calc R U . . .
H64B H 0.401595 -0.085300 0.558638 0.201 Uiso 1 1 calc R U . . .
H64C H 0.428562 0.005276 0.559808 0.201 Uiso 1 1 calc R U . . .
C65 C 0.1858(6) 0.1884(6) 0.6317(3) 0.086(3) Uani 1 1 d . . . . .
H65A H 0.182117 0.182400 0.599592 0.104 Uiso 1 1 calc R U . . .
H65B H 0.149047 0.149200 0.644768 0.104 Uiso 1 1 calc R U . . .
C66 C 0.1544(7) 0.2711(6) 0.6434(4) 0.100(3) Uani 1 1 d . . . . .
H66A H 0.145057 0.273050 0.675340 0.119 Uiso 1 1 calc R U . . .
H66B H 0.196609 0.310126 0.636580 0.119 Uiso 1 1 calc R U . . .
C67 C 0.0807(8) 0.2952(9) 0.6212(5) 0.134(5) Uani 1 1 d D . . . .
H67A H 0.061870 0.345055 0.634553 0.161 Uiso 1 1 calc R U . . .
H67B H 0.039449 0.254603 0.626711 0.161 Uiso 1 1 calc R U . . .
C68 C 0.0877(10) 0.3083(9) 0.5691(5) 0.156(6) Uani 1 1 d D . . . .
H68A H 0.100668 0.257984 0.554978 0.234 Uiso 1 1 calc R U . . .
H68B H 0.130017 0.346693 0.562965 0.234 Uiso 1 1 calc R U . . .
H68C H 0.036809 0.328059 0.557790 0.234 Uiso 1 1 calc R U . . .
C69 C 0.3325(6) 0.2226(5) 0.6225(3) 0.074(2) Uani 1 1 d . U . . .
H69A H 0.322563 0.276956 0.633155 0.088 Uiso 1 1 calc R U . . .
H69B H 0.387070 0.207677 0.631905 0.088 Uiso 1 1 calc R U . . .
C70 C 0.3305(7) 0.2238(7) 0.5717(3) 0.097(3) Uani 1 1 d . U . . .
H70A H 0.335139 0.169263 0.560377 0.116 Uiso 1 1 calc R U . . .
H70B H 0.279064 0.246014 0.561575 0.116 Uiso 1 1 calc R U . . .
C71 C 0.4006(9) 0.2747(8) 0.5544(4) 0.125(4) Uani 1 1 d . U . . .
H71A H 0.405266 0.322632 0.572677 0.150 Uiso 1 1 calc R U . . .
H71B H 0.387942 0.291911 0.524243 0.150 Uiso 1 1 calc R U . . .
C72 C 0.4871(11) 0.2291(11) 0.5540(5) 0.176(6) Uani 1 1 d . U . . .
H72A H 0.530108 0.267724 0.557683 0.263 Uiso 1 1 calc R U . . .
H72B H 0.493907 0.201582 0.526067 0.263 Uiso 1 1 calc R U . . .
H72C H 0.488855 0.190777 0.577909 0.263 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.443(5) . ?
S1 O2 1.438(6) . ?
S1 N2 1.581(7) . ?
S1 C7 1.740(8) . ?
S2 O3 1.447(5) . ?
S2 O4 1.430(6) . ?
S2 N3 1.578(6) . ?
S2 C13 1.750(8) . ?
N1 H1 0.8600 . ?
N1 C8 1.367(10) . ?
N1 C12 1.375(9) . ?
N2 H2 0.8600 . ?
N2 C21 1.460(10) . ?
N3 H3 0.8600 . ?
N3 C28 1.468(10) . ?
C4 C5 1.558(12) . ?
C4 C1 1.55(3) . ?
C4 C2 1.51(3) . ?
C4 C10B 1.50(3) . ?
C4 C1' 1.57(3) . ?
C4 C2' 1.56(2) . ?
C4 C3 1.57(2) . ?
C5 C6 1.411(12) . ?
C5 C10 1.369(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(11) . ?
C7 C8 1.384(10) . ?
C8 C9 1.426(10) . ?
C9 C10 1.375(11) . ?
C9 C11 1.435(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(10) . ?
C11 C16 1.401(10) . ?
C12 C13 1.390(10) . ?
C13 C14 1.430(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(11) . ?
C15 C16 1.384(11) . ?
C15 C17 1.549(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.513(14) . ?
C17 C19 1.531(12) . ?
C17 C20 1.504(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(9) . ?
C22 C23 1.374(11) . ?
C22 C27 1.369(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(12) . ?
C26 C27 1.404(9) . ?
C26 C28 1.503(11) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
S3 O5 1.426(5) . ?
S3 O6 1.457(5) . ?
S3 N6 1.588(6) . ?
S3 C35 1.746(7) . ?
S4 O7 1.454(6) . ?
S4 O8 1.443(5) . ?
S4 N5 1.594(6) . ?
S4 C47 1.737(7) . ?
N4 H4 0.8600 . ?
N4 C36 1.385(8) . ?
N4 C48 1.366(9) . ?
N5 H5 0.8600 . ?
N5 C49 1.442(10) . ?
N6 H6A 0.8600 . ?
N6 C56 1.474(9) . ?
C32 C33 1.507(9) . ?
C32 C29 1.517(18) . ?
C32 C30 1.52(2) . ?
C32 C31 1.538(18) . ?
C32 C29' 1.42(3) . ?
C32 C30' 1.50(2) . ?
C32 C31' 1.52(2) . ?
C33 C34 1.408(11) . ?
C33 C38 1.367(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(10) . ?
C35 C36 1.414(10) . ?
C36 C37 1.392(10) . ?
C37 C38 1.400(9) . ?
C37 C39 1.434(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(11) . ?
C39 C48 1.403(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(10) . ?
C41 C42 1.513(12) . ?
C41 C46 1.434(10) . ?
C42 C43 1.487(12) . ?
C42 C44 1.526(12) . ?
C42 C45 1.547(14) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(11) . ?
C47 C48 1.405(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.513(11) . ?
C50 C51 1.369(12) . ?
C50 C55 1.387(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.408(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.366(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.402(11) . ?
C54 C55 1.409(10) . ?
C54 C56 1.498(10) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
N7 C57 1.543(10) . ?
N7 C61 1.487(10) . ?
N7 C65 1.515(11) . ?
N7 C69 1.534(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.478(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.500(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.525(16) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.503(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.494(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.503(14) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.508(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.438(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.581(16) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.524(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.520(14) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.61(2) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
O1 S1 N2 107.2(4) . . ?
O1 S1 C7 106.4(4) . . ?
O2 S1 O1 120.6(4) . . ?
O2 S1 N2 108.0(4) . . ?
O2 S1 C7 105.8(4) . . ?
N2 S1 C7 108.5(4) . . ?
O3 S2 N3 107.9(4) . . ?
O3 S2 C13 106.5(4) . . ?
O4 S2 O3 120.0(4) . . ?
O4 S2 N3 106.9(4) . . ?
O4 S2 C13 106.0(4) . . ?
N3 S2 C13 109.4(4) . . ?
C8 N1 H1 125.1 . . ?
C8 N1 C12 109.8(6) . . ?
C12 N1 H1 125.1 . . ?
S1 N2 H2 117.5 . . ?
C21 N2 S1 125.0(6) . . ?
C21 N2 H2 117.5 . . ?
S2 N3 H3 117.6 . . ?
C28 N3 S2 124.8(5) . . ?
C28 N3 H3 117.6 . . ?
C5 C4 C1' 107.5(13) . . ?
C5 C4 C3 112.0(11) . . ?
C1 C4 C5 111.7(12) . . ?
C2 C4 C5 102.4(14) . . ?
C2 C4 C1 112.3(19) . . ?
C10B C4 C5 106.3(14) . . ?
C10B C4 C1 115.4(19) . . ?
C10B C4 C2 108(2) . . ?
C1' C4 C3 115.5(16) . . ?
C2' C4 C5 111.3(10) . . ?
C2' C4 C1' 106.0(14) . . ?
C2' C4 C3 104.4(15) . . ?
C6 C5 C4 121.0(8) . . ?
C10 C5 C4 120.9(8) . . ?
C10 C5 C6 118.1(8) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(8) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 S1 119.0(6) . . ?
C8 C7 S1 123.9(6) . . ?
C8 C7 C6 117.1(7) . . ?
N1 C8 C7 130.8(7) . . ?
N1 C8 C9 108.7(7) . . ?
C7 C8 C9 120.5(7) . . ?
C8 C9 C11 106.3(7) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 C11 133.7(7) . . ?
C5 C10 C9 121.3(8) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C9 106.7(6) . . ?
C16 C11 C9 132.5(7) . . ?
C16 C11 C12 120.8(7) . . ?
N1 C12 C11 108.5(6) . . ?
N1 C12 C13 131.0(7) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 S2 123.7(6) . . ?
C12 C13 C14 117.6(7) . . ?
C14 C13 S2 118.7(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C17 120.2(7) . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 C17 120.1(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(7) . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C15 112.9(7) . . ?
C18 C17 C19 104.8(9) . . ?
C19 C17 C15 109.8(7) . . ?
C20 C17 C15 109.0(7) . . ?
C20 C17 C18 108.8(10) . . ?
C20 C17 C19 111.6(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C22 114.7(6) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C23 C22 C21 121.5(8) . . ?
C27 C22 C21 119.6(7) . . ?
C27 C22 C23 118.8(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(9) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C28 122.7(7) . . ?
C27 C26 C25 116.6(8) . . ?
C27 C26 C28 120.7(7) . . ?
C22 C27 C26 122.1(7) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
N3 C28 C26 114.6(7) . . ?
N3 C28 H28A 108.6 . . ?
N3 C28 H28B 108.6 . . ?
C26 C28 H28A 108.6 . . ?
C26 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C10B H10A 109.5 . . ?
C4 C10B H10B 109.5 . . ?
C4 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C4 C1' H1'A 109.5 . . ?
C4 C1' H1'B 109.5 . . ?
C4 C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C4 C2' H2'A 109.5 . . ?
C4 C2' H2'B 109.5 . . ?
C4 C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 S3 O6 119.9(4) . . ?
O5 S3 N6 108.0(4) . . ?
O5 S3 C35 106.6(4) . . ?
O6 S3 N6 107.2(3) . . ?
O6 S3 C35 106.3(3) . . ?
N6 S3 C35 108.5(4) . . ?
O7 S4 N5 107.8(3) . . ?
O7 S4 C47 105.8(3) . . ?
O8 S4 O7 120.3(4) . . ?
O8 S4 N5 107.4(4) . . ?
O8 S4 C47 105.5(3) . . ?
N5 S4 C47 109.8(4) . . ?
C36 N4 H4 125.3 . . ?
C48 N4 H4 125.3 . . ?
C48 N4 C36 109.5(6) . . ?
S4 N5 H5 118.1 . . ?
C49 N5 S4 123.7(5) . . ?
C49 N5 H5 118.1 . . ?
S3 N6 H6A 118.1 . . ?
C56 N6 S3 123.9(5) . . ?
C56 N6 H6A 118.1 . . ?
C33 C32 C29 115.1(12) . . ?
C33 C32 C30 108.3(16) . . ?
C33 C32 C31 108.8(11) . . ?
C33 C32 C31' 107.3(10) . . ?
C29 C32 C30 108.7(17) . . ?
C29 C32 C31 109.3(15) . . ?
C30 C32 C31 106.3(14) . . ?
C29' C32 C33 114.4(14) . . ?
C29' C32 C30' 106(2) . . ?
C29' C32 C31' 101.0(17) . . ?
C30' C32 C33 113.4(12) . . ?
C30' C32 C31' 114.4(18) . . ?
C34 C33 C32 121.8(7) . . ?
C38 C33 C32 121.4(7) . . ?
C38 C33 C34 116.7(6) . . ?
C33 C34 H34 117.8 . . ?
C35 C34 C33 124.5(7) . . ?
C35 C34 H34 117.8 . . ?
C34 C35 S3 120.8(6) . . ?
C34 C35 C36 116.2(7) . . ?
C36 C35 S3 123.0(5) . . ?
N4 C36 C35 130.8(7) . . ?
N4 C36 C37 108.4(6) . . ?
C37 C36 C35 120.8(6) . . ?
C36 C37 C38 119.9(7) . . ?
C36 C37 C39 106.8(6) . . ?
C38 C37 C39 133.4(7) . . ?
C33 C38 C37 121.9(7) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C37 132.3(6) . . ?
C40 C39 C48 120.6(6) . . ?
C48 C39 C37 107.1(6) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(7) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 122.6(7) . . ?
C40 C41 C46 116.3(7) . . ?
C46 C41 C42 121.2(7) . . ?
C41 C42 C44 110.2(8) . . ?
C41 C42 C45 108.6(7) . . ?
C43 C42 C41 111.8(7) . . ?
C43 C42 C44 106.2(9) . . ?
C43 C42 C45 111.0(9) . . ?
C44 C42 C45 109.0(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46 117.6 . . ?
C47 C46 C41 124.8(7) . . ?
C47 C46 H46 117.6 . . ?
C46 C47 S4 120.5(5) . . ?
C46 C47 C48 116.2(7) . . ?
C48 C47 S4 123.3(6) . . ?
N4 C48 C39 108.3(6) . . ?
N4 C48 C47 130.9(7) . . ?
C39 C48 C47 120.9(7) . . ?
N5 C49 H49A 108.5 . . ?
N5 C49 H49B 108.5 . . ?
N5 C49 C50 115.3(7) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C51 C50 C49 120.8(8) . . ?
C51 C50 C55 119.7(8) . . ?
C55 C50 C49 119.4(8) . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(9) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(9) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 117.7(7) . . ?
C53 C54 C56 121.0(7) . . ?
C55 C54 C56 121.3(7) . . ?
C50 C55 C54 121.6(8) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
N6 C56 C54 114.8(6) . . ?
N6 C56 H56A 108.6 . . ?
N6 C56 H56B 108.6 . . ?
C54 C56 H56A 108.6 . . ?
C54 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C29' H29D 109.5 . . ?
C32 C29' H29E 109.5 . . ?
C32 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C32 C30' H30D 109.5 . . ?
C32 C30' H30E 109.5 . . ?
C32 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32 C31' H31D 109.5 . . ?
C32 C31' H31E 109.5 . . ?
C32 C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C61 N7 C57 112.7(6) . . ?
C61 N7 C65 107.8(7) . . ?
C61 N7 C69 110.5(7) . . ?
C65 N7 C57 111.6(7) . . ?
C65 N7 C69 109.4(7) . . ?
C69 N7 C57 104.8(6) . . ?
N7 C57 H57A 108.1 . . ?
N7 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 N7 116.7(8) . . ?
C58 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.4(9) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
C58 C59 C60 116.5(10) . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N7 C61 H61A 107.9 . . ?
N7 C61 H61B 107.9 . . ?
N7 C61 C62 117.5(8) . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 H61A 107.9 . . ?
C62 C61 H61B 107.9 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 C61 114.8(9) . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 108.4 . . ?
C62 C63 H63B 108.4 . . ?
C62 C63 C64 115.5(10) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 107.7 . . ?
N7 C65 H65B 107.7 . . ?
H65A C65 H65B 107.1 . . ?
C66 C65 N7 118.5(8) . . ?
C66 C65 H65A 107.7 . . ?
C66 C65 H65B 107.7 . . ?
C65 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 C65 115.6(10) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
C66 C67 H67A 108.3 . . ?
C66 C67 H67B 108.3 . . ?
C66 C67 C68 115.8(11) . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 108.2 . . ?
N7 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 N7 116.2(7) . . ?
C70 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 C69 109.5(8) . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
C70 C71 C72 114.1(12) . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 N2 C21 C22 -62.0(10) . . . . ?
S1 C7 C8 N1 -3.8(13) . . . . ?
S1 C7 C8 C9 175.5(7) . . . . ?
S2 N3 C28 C26 55.8(10) . . . . ?
S2 C13 C14 C15 179.3(6) . . . . ?
O1 S1 N2 C21 -149.8(6) . . . . ?
O1 S1 C7 C6 -31.3(8) . . . . ?
O1 S1 C7 C8 150.0(8) . . . . ?
O2 S1 N2 C21 -18.5(7) . . . . ?
O2 S1 C7 C6 -160.6(7) . . . . ?
O2 S1 C7 C8 20.6(8) . . . . ?
O3 S2 N3 C28 22.9(8) . . . . ?
O3 S2 C13 C12 -14.8(8) . . . . ?
O3 S2 C13 C14 167.6(6) . . . . ?
O4 S2 N3 C28 153.2(7) . . . . ?
O4 S2 C13 C12 -143.5(7) . . . . ?
O4 S2 C13 C14 38.8(7) . . . . ?
N1 C8 C9 C10 -177.3(8) . . . . ?
N1 C8 C9 C11 1.5(9) . . . . ?
N1 C12 C13 S2 1.2(12) . . . . ?
N1 C12 C13 C14 178.8(8) . . . . ?
N2 S1 C7 C6 83.7(7) . . . . ?
N2 S1 C7 C8 -95.0(8) . . . . ?
N2 C21 C22 C23 -53.8(11) . . . . ?
N2 C21 C22 C27 127.1(8) . . . . ?
N3 S2 C13 C12 101.6(7) . . . . ?
N3 S2 C13 C14 -76.1(7) . . . . ?
C4 C5 C6 C7 -178.5(9) . . . . ?
C4 C5 C10 C9 178.4(9) . . . . ?
C5 C6 C7 S1 -177.5(7) . . . . ?
C5 C6 C7 C8 1.3(13) . . . . ?
C6 C5 C10 C9 -0.8(15) . . . . ?
C6 C7 C8 N1 177.4(8) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C7 S1 N2 C21 95.7(7) . . . . ?
C7 C8 C9 C10 3.3(13) . . . . ?
C7 C8 C9 C11 -177.9(8) . . . . ?
C8 N1 C12 C11 1.2(9) . . . . ?
C8 N1 C12 C13 -178.0(8) . . . . ?
C8 C9 C10 C5 -1.2(14) . . . . ?
C8 C9 C11 C12 -0.7(9) . . . . ?
C8 C9 C11 C16 179.1(9) . . . . ?
C9 C11 C12 N1 -0.3(9) . . . . ?
C9 C11 C12 C13 179.1(7) . . . . ?
C9 C11 C16 C15 -179.0(9) . . . . ?
C10 C5 C6 C7 0.7(14) . . . . ?
C10 C9 C11 C12 177.8(10) . . . . ?
C10 C9 C11 C16 -2.3(18) . . . . ?
C11 C9 C10 C5 -179.6(10) . . . . ?
C11 C12 C13 S2 -178.0(6) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C12 N1 C8 C7 177.6(8) . . . . ?
C12 N1 C8 C9 -1.7(9) . . . . ?
C12 C11 C16 C15 0.9(12) . . . . ?
C12 C13 C14 C15 1.5(11) . . . . ?
C13 S2 N3 C28 -92.5(7) . . . . ?
C13 C14 C15 C16 -1.5(12) . . . . ?
C13 C14 C15 C17 179.6(7) . . . . ?
C14 C15 C16 C11 0.3(12) . . . . ?
C14 C15 C17 C18 -24.9(11) . . . . ?
C14 C15 C17 C19 -141.4(9) . . . . ?
C14 C15 C17 C20 96.1(11) . . . . ?
C16 C11 C12 N1 179.8(7) . . . . ?
C16 C11 C12 C13 -0.8(12) . . . . ?
C16 C15 C17 C18 156.1(9) . . . . ?
C16 C15 C17 C19 39.7(11) . . . . ?
C16 C15 C17 C20 -82.8(11) . . . . ?
C17 C15 C16 C11 179.2(7) . . . . ?
C21 C22 C23 C24 -179.2(8) . . . . ?
C21 C22 C27 C26 179.4(7) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C23 C22 C27 C26 0.3(12) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C24 C25 C26 C27 1.0(13) . . . . ?
C24 C25 C26 C28 -177.8(8) . . . . ?
C25 C26 C27 C22 -0.8(12) . . . . ?
C25 C26 C28 N3 57.6(11) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C27 C26 C28 N3 -121.2(8) . . . . ?
C28 C26 C27 C22 178.1(7) . . . . ?
C1 C4 C5 C6 16(2) . . . . ?
C1 C4 C5 C10 -163.6(17) . . . . ?
C2 C4 C5 C6 135.9(16) . . . . ?
C2 C4 C5 C10 -43.3(19) . . . . ?
C10B C4 C5 C6 -111.2(18) . . . . ?
C10B C4 C5 C10 69.6(19) . . . . ?
C1' C4 C5 C6 63.3(16) . . . . ?
C1' C4 C5 C10 -115.9(15) . . . . ?
C2' C4 C5 C6 179.0(13) . . . . ?
C2' C4 C5 C10 -0.2(17) . . . . ?
C3 C4 C5 C6 -64.5(17) . . . . ?
C3 C4 C5 C10 116.3(16) . . . . ?
S3 N6 C56 C54 61.9(9) . . . . ?
S3 C35 C36 N4 2.2(12) . . . . ?
S3 C35 C36 C37 -178.4(6) . . . . ?
S4 N5 C49 C50 -59.8(10) . . . . ?
S4 C47 C48 N4 -0.7(12) . . . . ?
S4 C47 C48 C39 179.6(6) . . . . ?
O5 S3 N6 C56 147.4(6) . . . . ?
O5 S3 C35 C34 31.9(8) . . . . ?
O5 S3 C35 C36 -147.7(7) . . . . ?
O6 S3 N6 C56 16.9(7) . . . . ?
O6 S3 C35 C34 160.9(7) . . . . ?
O6 S3 C35 C36 -18.7(7) . . . . ?
O7 S4 N5 C49 -19.6(7) . . . . ?
O7 S4 C47 C46 -164.1(7) . . . . ?
O7 S4 C47 C48 16.8(7) . . . . ?
O8 S4 N5 C49 -150.7(6) . . . . ?
O8 S4 C47 C46 -35.7(8) . . . . ?
O8 S4 C47 C48 145.2(7) . . . . ?
N4 C36 C37 C38 179.6(7) . . . . ?
N4 C36 C37 C39 -1.6(9) . . . . ?
N5 S4 C47 C46 79.8(7) . . . . ?
N5 S4 C47 C48 -99.3(7) . . . . ?
N5 C49 C50 C51 -52.4(11) . . . . ?
N5 C49 C50 C55 123.8(9) . . . . ?
N6 S3 C35 C34 -84.1(7) . . . . ?
N6 S3 C35 C36 96.3(7) . . . . ?
C32 C33 C34 C35 -178.4(8) . . . . ?
C32 C33 C38 C37 -179.3(8) . . . . ?
C33 C34 C35 S3 177.8(7) . . . . ?
C33 C34 C35 C36 -2.6(12) . . . . ?
C34 C33 C38 C37 1.2(13) . . . . ?
C34 C35 C36 N4 -177.4(7) . . . . ?
C34 C35 C36 C37 1.9(11) . . . . ?
C35 S3 N6 C56 -97.5(7) . . . . ?
C35 C36 C37 C38 0.1(12) . . . . ?
C35 C36 C37 C39 178.9(7) . . . . ?
C36 N4 C48 C39 -1.2(8) . . . . ?
C36 N4 C48 C47 179.1(8) . . . . ?
C36 C37 C38 C33 -1.8(13) . . . . ?
C36 C37 C39 C40 178.2(9) . . . . ?
C36 C37 C39 C48 0.9(9) . . . . ?
C37 C39 C40 C41 179.5(9) . . . . ?
C37 C39 C48 N4 0.2(9) . . . . ?
C37 C39 C48 C47 179.9(7) . . . . ?
C38 C33 C34 C35 1.1(13) . . . . ?
C38 C37 C39 C40 -3.2(16) . . . . ?
C38 C37 C39 C48 179.5(9) . . . . ?
C39 C37 C38 C33 179.8(9) . . . . ?
C39 C40 C41 C42 -177.7(8) . . . . ?
C39 C40 C41 C46 1.8(13) . . . . ?
C40 C39 C48 N4 -177.5(7) . . . . ?
C40 C39 C48 C47 2.2(12) . . . . ?
C40 C41 C42 C43 -11.5(14) . . . . ?
C40 C41 C42 C44 -129.4(10) . . . . ?
C40 C41 C42 C45 111.3(10) . . . . ?
C40 C41 C46 C47 1.0(13) . . . . ?
C41 C46 C47 S4 178.7(7) . . . . ?
C41 C46 C47 C48 -2.1(12) . . . . ?
C42 C41 C46 C47 -179.5(8) . . . . ?
C46 C41 C42 C43 169.1(9) . . . . ?
C46 C41 C42 C44 51.2(12) . . . . ?
C46 C41 C42 C45 -68.1(11) . . . . ?
C46 C47 C48 N4 -179.9(8) . . . . ?
C46 C47 C48 C39 0.5(11) . . . . ?
C47 S4 N5 C49 95.1(7) . . . . ?
C48 N4 C36 C35 -178.8(8) . . . . ?
C48 N4 C36 C37 1.8(8) . . . . ?
C48 C39 C40 C41 -3.4(13) . . . . ?
C49 C50 C51 C52 176.8(8) . . . . ?
C49 C50 C55 C54 -177.3(7) . . . . ?
C50 C51 C52 C53 0.9(15) . . . . ?
C51 C50 C55 C54 -1.2(12) . . . . ?
C51 C52 C53 C54 -1.8(15) . . . . ?
C52 C53 C54 C55 1.3(12) . . . . ?
C52 C53 C54 C56 -179.1(8) . . . . ?
C53 C54 C55 C50 0.2(11) . . . . ?
C53 C54 C56 N6 53.8(10) . . . . ?
C55 C50 C51 C52 0.6(13) . . . . ?
C55 C54 C56 N6 -126.6(8) . . . . ?
C56 C54 C55 C50 -179.4(7) . . . . ?
C29 C32 C33 C34 -0.1(19) . . . . ?
C29 C32 C33 C38 -179.6(16) . . . . ?
C30 C32 C33 C34 -121.9(15) . . . . ?
C30 C32 C33 C38 58.6(17) . . . . ?
C31 C32 C33 C34 123.0(14) . . . . ?
C31 C32 C33 C38 -56.5(15) . . . . ?
C29' C32 C33 C34 -39(2) . . . . ?
C29' C32 C33 C38 141.9(18) . . . . ?
C30' C32 C33 C34 -160(2) . . . . ?
C30' C32 C33 C38 20(2) . . . . ?
C31' C32 C33 C34 72.6(17) . . . . ?
C31' C32 C33 C38 -106.9(16) . . . . ?
N7 C57 C58 C59 -177.2(7) . . . . ?
N7 C61 C62 C63 -169.6(9) . . . . ?
N7 C65 C66 C67 166.6(11) . . . . ?
N7 C69 C70 C71 -173.2(9) . . . . ?
C57 N7 C61 C62 -57.2(11) . . . . ?
C57 N7 C65 C66 53.7(12) . . . . ?
C57 N7 C69 C70 -178.3(8) . . . . ?
C57 C58 C59 C60 -179.6(11) . . . . ?
C61 N7 C57 C58 -60.8(11) . . . . ?
C61 N7 C65 C66 177.9(9) . . . . ?
C61 N7 C69 C70 60.1(11) . . . . ?
C61 C62 C63 C64 65.0(15) . . . . ?
C65 N7 C57 C58 60.7(10) . . . . ?
C65 N7 C61 C62 179.1(8) . . . . ?
C65 N7 C69 C70 -58.5(10) . . . . ?
C65 C66 C67 C68 -66.8(18) . . . . ?
C69 N7 C57 C58 179.0(8) . . . . ?
C69 N7 C61 C62 59.6(10) . . . . ?
C69 N7 C65 C66 -61.9(11) . . . . ?
C69 C70 C71 C72 79.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_1115_7_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 1976672'
loop_
_audit_author_name
_audit_author_address
'Na Luo'
;Guizhou University
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 N3 O4 S2'
_chemical_formula_sum            'C28 H33 N3 O4 S2'
_chemical_formula_weight         539.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.5696(4)
_cell_length_b                   26.4247(6)
_cell_length_c                   6.52480(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3201.69(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150.03
_cell_measurement_theta_max      74.50
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.1112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            21398
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_temperature      150.03
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                5533
_reflns_number_total             6171
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.439(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1465P)²+0.8859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C20 \\sim C22-C18 \\sim C20-C18 \\sim C23-C21 \\sim C23-C19 \\sim C21-C19
 with sigma of 0.04
 C17-C14 \\sim C17-C22 \\sim C17-C20 \\sim C17-C18 \\sim C17-C23 \\sim C17-C21
\\sim C17-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C18, C22, C17, C20, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C21, C23, C17, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C31(H31A,H31B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C6(H6), C10(H10), C13(H13), C15(H15), C26(H26),
 C27(H27), C28(H28), C30(H30)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.43322(10) 0.29247(5) 0.2304(3) 0.0800(5) Uani 1 1 d . . . . .
S2 S 0.68674(7) 0.43750(5) 0.2884(2) 0.0625(4) Uani 1 1 d . . . . .
O1 O 0.3892(3) 0.26106(17) 0.1071(10) 0.0963(16) Uani 1 1 d . . . . .
O2 O 0.5091(3) 0.29265(15) 0.2005(9) 0.0842(13) Uani 1 1 d . . . . .
O3 O 0.6720(2) 0.38579(14) 0.2439(7) 0.0681(10) Uani 1 1 d . . . . .
O4 O 0.7444(2) 0.46265(16) 0.1845(9) 0.0746(12) Uani 1 1 d . . . . .
N1 N 0.5206(2) 0.40013(16) 0.2187(8) 0.0608(10) Uani 1 1 d . . . . .
H1 H 0.5502 0.3743 0.2305 0.073 Uiso 1 1 calc R U . . .
N2 N 0.4173(4) 0.2769(2) 0.4660(11) 0.0913(19) Uani 1 1 d . . . . .
H2 H 0.3750 0.2641 0.4979 0.110 Uiso 1 1 calc R U . . .
N3 N 0.7040(3) 0.44081(19) 0.5297(9) 0.0698(13) Uani 1 1 d . . . . .
H3 H 0.7310 0.4659 0.5739 0.084 Uiso 1 1 calc R U . . .
C1 C 0.1745(4) 0.3815(4) 0.254(2) 0.122(4) Uani 1 1 d . . . . .
H1A H 0.1909 0.3465 0.2385 0.182 Uiso 1 1 calc R U . . .
H1B H 0.1230 0.3836 0.2219 0.182 Uiso 1 1 calc R U . . .
H1C H 0.1826 0.3927 0.3954 0.182 Uiso 1 1 calc R U . . .
C2 C 0.2063(5) 0.3999(4) -0.1171(16) 0.102(3) Uani 1 1 d . . . . .
H2A H 0.2347 0.4219 -0.2070 0.152 Uiso 1 1 calc R U . . .
H2B H 0.1552 0.4026 -0.1529 0.152 Uiso 1 1 calc R U . . .
H2C H 0.2221 0.3647 -0.1342 0.152 Uiso 1 1 calc R U . . .
C3 C 0.1893(4) 0.4693(3) 0.1279(14) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.1988 0.4815 0.2672 0.133 Uiso 1 1 calc R U . . .
H3B H 0.1373 0.4698 0.1019 0.133 Uiso 1 1 calc R U . . .
H3C H 0.2137 0.4913 0.0289 0.133 Uiso 1 1 calc R U . . .
C4 C 0.2171(3) 0.4160(3) 0.1061(13) 0.083(2) Uani 1 1 d . . . . .
C5 C 0.2991(3) 0.4105(2) 0.1503(10) 0.0696(15) Uani 1 1 d . . . . .
C6 C 0.3287(3) 0.3628(2) 0.1697(10) 0.0695(15) Uani 1 1 d . . . . .
H6 H 0.2977 0.3342 0.1665 0.083 Uiso 1 1 calc R U . . .
C7 C 0.4007(3) 0.3551(2) 0.1933(10) 0.0666(14) Uani 1 1 d . . . . .
C8 C 0.4483(3) 0.39648(19) 0.1985(9) 0.0597(12) Uani 1 1 d . . . . .
C9 C 0.4177(3) 0.44564(19) 0.1820(9) 0.0583(11) Uani 1 1 d . . . . .
C10 C 0.3448(3) 0.4524(2) 0.1577(10) 0.0630(13) Uani 1 1 d . . . . .
H10 H 0.3255 0.4855 0.1461 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4793(3) 0.48026(19) 0.1949(9) 0.0578(11) Uani 1 1 d . . . . .
C12 C 0.5409(3) 0.44986(18) 0.2181(9) 0.0574(11) Uani 1 1 d . . . . .
C13 C 0.4853(3) 0.5327(2) 0.1916(11) 0.0642(13) Uani 1 1 d . . . . .
H13 H 0.4432 0.5528 0.1765 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5516(3) 0.5560(2) 0.2099(12) 0.0692(14) Uani 1 1 d D U . . .
C15 C 0.6128(3) 0.5253(2) 0.2334(10) 0.0645(13) Uani 1 1 d . . . . .
H15 H 0.6587 0.5408 0.2460 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6077(3) 0.4728(2) 0.2387(9) 0.0589(12) Uani 1 1 d . . . . .
C17 C 0.5579(3) 0.6138(2) 0.2189(15) 0.091(2) Uani 1 1 d D U . . .
C24 C 0.4714(5) 0.2834(3) 0.6279(14) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.5140 0.2625 0.5937 0.113 Uiso 1 1 calc R U . . .
H24B H 0.4513 0.2704 0.7582 0.113 Uiso 1 1 calc R U . . .
C25 C 0.4958(4) 0.3375(2) 0.6606(11) 0.0754(16) Uani 1 1 d . . . . .
C26 C 0.4491(4) 0.3783(3) 0.6834(11) 0.0767(16) Uani 1 1 d . . . . .
H26 H 0.3986 0.3728 0.6800 0.092 Uiso 1 1 calc R U . . .
C27 C 0.4752(3) 0.4264(3) 0.7108(11) 0.0743(15) Uani 1 1 d . . . . .
H27 H 0.4423 0.4536 0.7291 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5487(3) 0.4360(2) 0.7123(11) 0.0717(14) Uani 1 1 d . . . . .
H28 H 0.5663 0.4695 0.7305 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5961(4) 0.3958(3) 0.6866(10) 0.0727(14) Uani 1 1 d . . . . .
C30 C 0.5708(4) 0.3483(3) 0.6585(11) 0.0760(16) Uani 1 1 d . . . . .
H30 H 0.6040 0.3215 0.6368 0.091 Uiso 1 1 calc R U . . .
C31 C 0.6772(4) 0.4043(3) 0.6786(12) 0.0803(17) Uani 1 1 d . . . . .
H31A H 0.6932 0.4153 0.8163 0.096 Uiso 1 1 calc R U . . .
H31B H 0.7005 0.3713 0.6502 0.096 Uiso 1 1 calc R U . . .
C18 C 0.5238(10) 0.6317(5) 0.420(3) 0.127(5) Uani 0.702(17) 1 d D U P A 1
H18A H 0.4724 0.6382 0.3981 0.191 Uiso 0.702(17) 1 calc R U P A 1
H18B H 0.5475 0.6629 0.4653 0.191 Uiso 0.702(17) 1 calc R U P A 1
H18C H 0.5297 0.6055 0.5247 0.191 Uiso 0.702(17) 1 calc R U P A 1
C20 C 0.6345(5) 0.6322(3) 0.223(3) 0.094(4) Uani 0.702(17) 1 d D U P A 1
H20A H 0.6568 0.6228 0.3533 0.141 Uiso 0.702(17) 1 calc R U P A 1
H20B H 0.6353 0.6690 0.2074 0.141 Uiso 0.702(17) 1 calc R U P A 1
H20C H 0.6613 0.6166 0.1096 0.141 Uiso 0.702(17) 1 calc R U P A 1
C22 C 0.5170(10) 0.6364(5) 0.051(3) 0.130(6) Uani 0.702(17) 1 d D U P A 1
H22A H 0.5428 0.6313 -0.0782 0.195 Uiso 0.702(17) 1 calc R U P A 1
H22B H 0.5111 0.6728 0.0760 0.195 Uiso 0.702(17) 1 calc R U P A 1
H22C H 0.4695 0.6204 0.0428 0.195 Uiso 0.702(17) 1 calc R U P A 1
C19 C 0.587(2) 0.6226(15) 0.431(4) 0.134(10) Uani 0.298(17) 1 d D U P A 2
H19A H 0.5969 0.5900 0.4959 0.201 Uiso 0.298(17) 1 calc R U P A 2
H19B H 0.5506 0.6410 0.5118 0.201 Uiso 0.298(17) 1 calc R U P A 2
H19C H 0.6309 0.6427 0.4228 0.201 Uiso 0.298(17) 1 calc R U P A 2
C21 C 0.6155(16) 0.6293(11) 0.066(5) 0.107(8) Uani 0.298(17) 1 d D U P A 2
H21A H 0.6306 0.6642 0.0934 0.160 Uiso 0.298(17) 1 calc R U P A 2
H21B H 0.5960 0.6270 -0.0734 0.160 Uiso 0.298(17) 1 calc R U P A 2
H21C H 0.6571 0.6066 0.0789 0.160 Uiso 0.298(17) 1 calc R U P A 2
C23 C 0.4912(10) 0.6414(8) 0.186(6) 0.093(8) Uani 0.298(17) 1 d D U P A 2
H23A H 0.4613 0.6232 0.0867 0.139 Uiso 0.298(17) 1 calc R U P A 2
H23B H 0.5021 0.6753 0.1331 0.139 Uiso 0.298(17) 1 calc R U P A 2
H23C H 0.4652 0.6445 0.3161 0.139 Uiso 0.298(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.416(5) . ?
S1 O2 1.422(6) . ?
S1 N2 1.618(8) . ?
S1 C7 1.779(6) . ?
S2 O3 1.424(4) . ?
S2 O4 1.431(5) . ?
S2 N3 1.609(6) . ?
S2 C16 1.769(5) . ?
N1 H1 0.8800 . ?
N1 C8 1.353(7) . ?
N1 C12 1.367(6) . ?
N2 H2 0.8800 . ?
N2 C24 1.468(10) . ?
N3 H3 0.8800 . ?
N3 C31 1.457(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.545(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.531(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.507(11) . ?
C4 C5 1.556(9) . ?
C5 C6 1.383(9) . ?
C5 C10 1.394(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(9) . ?
C7 C8 1.405(7) . ?
C8 C9 1.422(7) . ?
C9 C10 1.375(8) . ?
C9 C11 1.468(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(7) . ?
C11 C13 1.390(7) . ?
C12 C16 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 C15 1.403(8) . ?
C14 C17 1.535(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(7) . ?
C17 C18 1.531(14) . ?
C17 C20 1.502(10) . ?
C17 C22 1.461(14) . ?
C17 C19 1.498(19) . ?
C17 C21 1.519(18) . ?
C17 C23 1.454(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(9) . ?
C25 C26 1.390(10) . ?
C25 C30 1.423(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(9) . ?
C29 C30 1.353(9) . ?
C29 C31 1.524(9) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 S1 O2 119.7(4) . . ?
O1 S1 N2 106.6(4) . . ?
O1 S1 C7 105.8(3) . . ?
O2 S1 N2 108.2(4) . . ?
O2 S1 C7 108.3(3) . . ?
N2 S1 C7 107.7(4) . . ?
O3 S2 O4 119.5(3) . . ?
O3 S2 N3 106.9(3) . . ?
O3 S2 C16 108.0(2) . . ?
O4 S2 N3 106.8(3) . . ?
O4 S2 C16 106.8(3) . . ?
N3 S2 C16 108.4(3) . . ?
C8 N1 H1 125.0 . . ?
C8 N1 C12 110.0(4) . . ?
C12 N1 H1 125.0 . . ?
S1 N2 H2 119.0 . . ?
C24 N2 S1 121.9(6) . . ?
C24 N2 H2 119.0 . . ?
S2 N3 H3 118.4 . . ?
C31 N3 S2 123.3(5) . . ?
C31 N3 H3 118.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C5 109.3(7) . . ?
C2 C4 C1 111.2(8) . . ?
C2 C4 C5 106.2(7) . . ?
C3 C4 C1 108.4(8) . . ?
C3 C4 C2 107.8(7) . . ?
C3 C4 C5 113.9(6) . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 C10 118.6(6) . . ?
C10 C5 C4 121.8(6) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 S1 119.1(4) . . ?
C6 C7 C8 120.3(5) . . ?
C8 C7 S1 120.5(5) . . ?
N1 C8 C7 132.9(5) . . ?
N1 C8 C9 109.8(4) . . ?
C7 C8 C9 117.3(5) . . ?
C8 C9 C11 104.7(4) . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 C11 134.0(5) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C9 106.5(4) . . ?
C13 C11 C9 133.0(5) . . ?
C13 C11 C12 120.4(5) . . ?
N1 C12 C11 109.0(4) . . ?
N1 C12 C16 131.8(5) . . ?
C16 C12 C11 119.2(4) . . ?
C11 C13 H13 119.6 . . ?
C14 C13 C11 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.3(5) . . ?
C13 C14 C17 121.0(5) . . ?
C15 C14 C17 120.6(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2 . . ?
C12 C16 S2 122.0(4) . . ?
C12 C16 C15 119.6(5) . . ?
C15 C16 S2 118.2(4) . . ?
C18 C17 C14 108.0(8) . . ?
C20 C17 C14 113.2(5) . . ?
C20 C17 C18 106.2(9) . . ?
C22 C17 C14 109.8(8) . . ?
C22 C17 C18 107.5(11) . . ?
C22 C17 C20 111.9(10) . . ?
C19 C17 C14 102.5(16) . . ?
C19 C17 C21 108.3(18) . . ?
C21 C17 C14 107.2(12) . . ?
C23 C17 C14 115.4(10) . . ?
C23 C17 C19 111.1(18) . . ?
C23 C17 C21 111.6(16) . . ?
N2 C24 H24A 108.6 . . ?
N2 C24 H24B 108.6 . . ?
N2 C24 C25 114.6(6) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C26 C25 C24 124.1(7) . . ?
C26 C25 C30 117.1(6) . . ?
C30 C25 C24 118.7(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(6) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C31 121.2(6) . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 C31 118.3(6) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
N3 C31 C29 117.3(6) . . ?
N3 C31 H31A 108.0 . . ?
N3 C31 H31B 108.0 . . ?
C29 C31 H31A 108.0 . . ?
C29 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N2 C24 C25 60.4(11) . . . . ?
S1 C7 C8 N1 3.6(10) . . . . ?
S1 C7 C8 C9 -175.7(5) . . . . ?
S2 N3 C31 C29 -55.3(9) . . . . ?
O1 S1 N2 C24 152.6(7) . . . . ?
O1 S1 C7 C6 36.3(7) . . . . ?
O1 S1 C7 C8 -146.9(6) . . . . ?
O2 S1 N2 C24 22.6(7) . . . . ?
O2 S1 C7 C6 165.9(6) . . . . ?
O2 S1 C7 C8 -17.3(6) . . . . ?
O3 S2 N3 C31 -25.2(6) . . . . ?
O3 S2 C16 C12 16.2(6) . . . . ?
O3 S2 C16 C15 -167.9(5) . . . . ?
O4 S2 N3 C31 -154.2(5) . . . . ?
O4 S2 C16 C12 146.0(5) . . . . ?
O4 S2 C16 C15 -38.2(6) . . . . ?
N1 C8 C9 C10 179.3(6) . . . . ?
N1 C8 C9 C11 -0.2(7) . . . . ?
N1 C12 C16 S2 -3.8(10) . . . . ?
N1 C12 C16 C15 -179.6(6) . . . . ?
N2 S1 C7 C6 -77.3(6) . . . . ?
N2 S1 C7 C8 99.5(6) . . . . ?
N2 C24 C25 C26 49.2(12) . . . . ?
N2 C24 C25 C30 -127.6(8) . . . . ?
N3 S2 C16 C12 -99.2(5) . . . . ?
N3 S2 C16 C15 76.6(6) . . . . ?
C1 C4 C5 C6 47.7(10) . . . . ?
C1 C4 C5 C10 -136.6(8) . . . . ?
C2 C4 C5 C6 -72.5(9) . . . . ?
C2 C4 C5 C10 103.3(8) . . . . ?
C3 C4 C5 C6 169.1(7) . . . . ?
C3 C4 C5 C10 -15.2(11) . . . . ?
C4 C5 C6 C7 175.1(7) . . . . ?
C4 C5 C10 C9 -175.1(7) . . . . ?
C5 C6 C7 S1 176.8(5) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C6 C5 C10 C9 0.6(10) . . . . ?
C6 C7 C8 N1 -179.6(7) . . . . ?
C6 C7 C8 C9 1.1(9) . . . . ?
C7 S1 N2 C24 -94.3(7) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C7 C8 C9 C11 179.3(5) . . . . ?
C8 N1 C12 C11 -0.5(7) . . . . ?
C8 N1 C12 C16 178.4(6) . . . . ?
C8 C9 C10 C5 0.4(9) . . . . ?
C8 C9 C11 C12 -0.1(6) . . . . ?
C8 C9 C11 C13 -178.9(7) . . . . ?
C9 C11 C12 N1 0.3(7) . . . . ?
C9 C11 C12 C16 -178.7(5) . . . . ?
C9 C11 C13 C14 179.0(7) . . . . ?
C10 C5 C6 C7 -0.8(11) . . . . ?
C10 C9 C11 C12 -179.5(7) . . . . ?
C10 C9 C11 C13 1.7(12) . . . . ?
C11 C9 C10 C5 179.7(6) . . . . ?
C11 C12 C16 S2 175.0(5) . . . . ?
C11 C12 C16 C15 -0.8(9) . . . . ?
C11 C13 C14 C15 -0.4(11) . . . . ?
C11 C13 C14 C17 -176.4(7) . . . . ?
C12 N1 C8 C7 -178.9(7) . . . . ?
C12 N1 C8 C9 0.4(7) . . . . ?
C12 C11 C13 C14 0.3(10) . . . . ?
C13 C11 C12 N1 179.4(6) . . . . ?
C13 C11 C12 C16 0.3(9) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C13 C14 C17 C18 67.2(12) . . . . ?
C13 C14 C17 C20 -175.6(10) . . . . ?
C13 C14 C17 C22 -49.7(14) . . . . ?
C13 C14 C17 C19 115.0(19) . . . . ?
C13 C14 C17 C21 -131.0(18) . . . . ?
C13 C14 C17 C23 -6(2) . . . . ?
C14 C15 C16 S2 -175.2(6) . . . . ?
C14 C15 C16 C12 0.7(10) . . . . ?
C15 C14 C17 C18 -108.7(10) . . . . ?
C15 C14 C17 C20 8.6(13) . . . . ?
C15 C14 C17 C22 134.4(12) . . . . ?
C15 C14 C17 C19 -60.9(19) . . . . ?
C15 C14 C17 C21 53.1(18) . . . . ?
C15 C14 C17 C23 178.1(18) . . . . ?
C16 S2 N3 C31 91.0(6) . . . . ?
C17 C14 C15 C16 175.9(7) . . . . ?
C24 C25 C26 C27 -179.4(7) . . . . ?
C24 C25 C30 C29 180.0(7) . . . . ?
C25 C26 C27 C28 1.4(11) . . . . ?
C26 C25 C30 C29 2.9(10) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C27 C28 C29 C30 0.7(10) . . . . ?
C27 C28 C29 C31 177.6(6) . . . . ?
C28 C29 C30 C25 -2.0(11) . . . . ?
C28 C29 C31 N3 -54.0(10) . . . . ?
C30 C25 C26 C27 -2.5(10) . . . . ?
C30 C29 C31 N3 122.9(7) . . . . ?
C31 C29 C30 C25 -179.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2021529'
loop_
_audit_author_name
_audit_author_address
'Na Luo'
;Guizhou university
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H32 N4 O4 S2'
_chemical_formula_sum            'C27 H32 N4 O4 S2'
_chemical_formula_weight         540.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.948(4)
_cell_length_b                   6.6912(8)
_cell_length_c                   30.949(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.496(4)
_cell_angle_gamma                90
_cell_volume                     5578.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1336 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.9242.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            172216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         0.756
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11124
_reflns_number_total             13837
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13837
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+4.6675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5384(11)
 0.4616(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, C49, C50, C54, C54A, C50A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C51, C52, C53, C53A, C52A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
6.a Riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F),
 C50A(H50D,H50E,H50F), C49A(H49D,H49E,H49F), C53A(H53D,H53E,H53F), C52A(H52D,
 H52E,H52F), C51A(H51D,H51E,H51F)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15), C18(H18), N4(H4),
 C21(H21), N5(H5), N7(H7), N8(H8A), C26(H26), C31(H31), C33(H33), C34(H34),
 C37(H37), C43(H43), C44(H44)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C40(H40A,H40B,H40C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68096(3) 0.73504(13) 0.24397(3) 0.03078(18) Uani 1 1 d . . . . .
S2 S 0.51731(3) 0.85737(15) 0.29076(3) 0.0387(2) Uani 1 1 d . . . . .
O1 O 0.62842(9) 0.7072(4) 0.22149(9) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.51000(10) 0.7152(5) 0.25384(10) 0.0534(7) Uani 1 1 d . . . . .
O3 O 0.70985(10) 0.6087(4) 0.23056(10) 0.0468(6) Uani 1 1 d . . . . .
O4 O 0.47807(10) 0.8945(5) 0.30152(11) 0.0565(8) Uani 1 1 d . . . . .
N1 N 0.62613(10) 0.7352(4) 0.31070(10) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.6049 0.7319 0.2795 0.032 Uiso 1 1 calc R . . . .
N2 N 0.69028(11) 0.9562(5) 0.23114(11) 0.0398(7) Uani 1 1 d . . . . .
H2 H 0.7142 0.9778 0.2250 0.048 Uiso 1 1 calc R . . . .
C1 C 0.85769(19) 0.9047(10) 0.4078(2) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.8447 1.0206 0.4157 0.128 Uiso 1 1 calc GR . . . .
H1B H 0.8475 0.9058 0.3730 0.128 Uiso 1 1 calc GR . . . .
H1C H 0.8933 0.9059 0.4269 0.128 Uiso 1 1 calc GR . . . .
C2 C 0.65963(12) 0.7439(5) 0.39453(12) 0.0289(7) Uani 1 1 d . . . . .
C3 C 0.61482(11) 0.7537(5) 0.34830(12) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.69956(11) 0.7270(4) 0.38290(12) 0.0274(6) Uani 1 1 d . . . . .
C5 C 0.85780(15) 0.7150(8) 0.47565(15) 0.0549(11) Uani 1 1 d . . . . .
H5A H 0.8934 0.7151 0.4926 0.082 Uiso 1 1 calc GR . . . .
H5B H 0.8463 0.5971 0.4845 0.082 Uiso 1 1 calc GR . . . .
H5C H 0.8462 0.8314 0.4850 0.082 Uiso 1 1 calc GR . . . .
C6 C 0.65815(13) 0.7650(5) 0.43823(13) 0.0355(8) Uani 1 1 d . . . . .
H6 H 0.6874 0.7565 0.4685 0.043 Uiso 1 1 calc R . . . .
C7 C 0.67701(11) 0.7226(4) 0.33100(12) 0.0260(6) Uani 1 1 d . . . . .
C8 C 0.75138(12) 0.7224(5) 0.41246(13) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.7660 0.7245 0.4469 0.038 Uiso 1 1 calc R . . . .
C9 C 0.65512(17) 1.2458(5) 0.36160(16) 0.0448(9) Uani 1 1 d . . . . .
H9 H 0.6526 1.2673 0.3900 0.054 Uiso 1 1 calc R . . . .
C10 C 0.75788(12) 0.7123(5) 0.33872(12) 0.0319(7) Uani 1 1 d . . . . .
H10 H 0.7776 0.7074 0.3238 0.038 Uiso 1 1 calc R . . . .
C11 C 0.70670(12) 0.7169(5) 0.30857(11) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.57037(12) 0.7953(5) 0.34690(12) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.78082(11) 0.7147(5) 0.39014(12) 0.0310(7) Uani 1 1 d . . . . .
C14 C 0.61339(14) 0.7987(7) 0.43739(14) 0.0446(9) Uani 1 1 d . . . . .
C15 C 0.70115(16) 1.2388(5) 0.36437(15) 0.0450(9) Uani 1 1 d . . . . .
H15 H 0.7300 1.2556 0.3947 0.054 Uiso 1 1 calc R . . . .
C16 C 0.85803(17) 0.5280(9) 0.40725(18) 0.0747(16) Uani 1 1 d . . . . .
H16A H 0.8496 0.5320 0.3730 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.8435 0.4116 0.4131 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.8935 0.5226 0.4278 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.83798(13) 0.7173(6) 0.41995(13) 0.0400(8) Uani 1 1 d . . . . .
C18 C 0.57027(13) 0.8175(6) 0.39139(13) 0.0400(8) Uani 1 1 d . . . . .
H18 H 0.5405 0.8460 0.3906 0.048 Uiso 1 1 calc R . . . .
C19 C 0.56076(15) 1.2242(6) 0.30825(17) 0.0482(9) Uani 1 1 d . . . . .
H19A H 0.5616 1.2031 0.3397 0.058 Uiso 1 1 calc R . . . .
H19B H 0.5458 1.3537 0.2954 0.058 Uiso 1 1 calc R . . . .
C20 C 0.61309(14) 1.2205(5) 0.31619(15) 0.0386(8) Uani 1 1 d . . . . .
N3 N 0.61539(11) 1.1821(4) 0.27514(11) 0.0387(6) Uani 1 1 d . . . . .
N4 N 0.53080(12) 1.0668(5) 0.27291(12) 0.0474(8) Uani 1 1 d . . . . .
H4 H 0.5200 1.0857 0.2418 0.057 Uiso 1 1 calc R . . . .
C21 C 0.70360(14) 1.2063(5) 0.32151(15) 0.0414(8) Uani 1 1 d . . . . .
H21 H 0.7340 1.2056 0.3222 0.050 Uiso 1 1 calc R . . . .
C22 C 0.65987(13) 1.1751(5) 0.27766(13) 0.0366(7) Uani 1 1 d . . . . .
C23 C 0.65859(15) 1.1248(6) 0.22952(15) 0.0445(8) Uani 1 1 d . . . . .
H23A H 0.6245 1.0946 0.2049 0.053 Uiso 1 1 calc R . . . .
H23B H 0.6684 1.2428 0.2183 0.053 Uiso 1 1 calc R . . . .
S3 S 0.70868(3) 0.70853(15) 0.98149(3) 0.0379(2) Uani 1 1 d . . . . .
S4 S 0.75612(3) 0.60568(13) 0.81790(3) 0.0362(2) Uani 1 1 d . . . . .
O5 O 0.77825(9) 0.5663(4) 0.86967(10) 0.0464(6) Uani 1 1 d . . . . .
O6 O 0.69762(10) 0.7387(5) 1.02037(9) 0.0500(7) Uani 1 1 d . . . . .
O7 O 0.76900(10) 0.4829(5) 0.78799(10) 0.0517(7) Uani 1 1 d . . . . .
O8 O 0.74545(10) 0.5638(5) 0.98757(11) 0.0549(7) Uani 1 1 d . . . . .
C24 C 0.77309(14) 0.9941(6) 0.84420(15) 0.0483(9) Uani 1 1 d . . . . .
H24A H 0.7848 1.1137 0.8354 0.058 Uiso 1 1 calc R . . . .
H24B H 0.7975 0.9589 0.8780 0.058 Uiso 1 1 calc R . . . .
N5 N 0.68895(10) 0.6010(4) 0.87229(10) 0.0330(6) Uani 1 1 d . . . . .
H5 H 0.7201 0.5963 0.8936 0.040 Uiso 1 1 calc R . . . .
C25 C 0.69212(19) 1.0721(6) 0.94014(17) 0.0557(11) Uani 1 1 d . . . . .
H25A H 0.7041 1.2007 0.9560 0.067 Uiso 1 1 calc R . . . .
H25B H 0.6605 1.0464 0.9384 0.067 Uiso 1 1 calc R . . . .
N6 N 0.72664(11) 1.0424(4) 0.88659(11) 0.0399(7) Uani 1 1 d . . . . .
N7 N 0.72776(12) 0.9152(5) 0.97001(12) 0.0471(8) Uani 1 1 d . . . . .
H7 H 0.7590 0.9341 0.9814 0.057 Uiso 1 1 calc R . . . .
N8 N 0.77044(11) 0.8323(5) 0.81128(11) 0.0405(7) Uani 1 1 d . . . . .
H8A H 0.7767 0.8581 0.7877 0.049 Uiso 1 1 calc R . . . .
C26 C 0.60796(13) 0.6605(6) 0.92915(13) 0.0407(8) Uani 1 1 d . . . . .
H26 H 0.6089 0.6808 0.9593 0.049 Uiso 1 1 calc R . . . .
C27 C 0.66855(13) 0.5955(4) 0.82156(12) 0.0305(7) Uani 1 1 d . . . . .
C28 C 0.65260(13) 0.6509(5) 0.92842(12) 0.0353(7) Uani 1 1 d . . . . .
C29 C 0.69131(12) 0.5921(5) 0.79247(12) 0.0314(7) Uani 1 1 d . . . . .
C30 C 0.56175(13) 0.6406(7) 0.88617(14) 0.0446(9) Uani 1 1 d . . . . .
C31 C 0.56100(14) 0.6173(6) 0.84085(14) 0.0419(8) Uani 1 1 d . . . . .
H31 H 0.5308 0.6083 0.8116 0.050 Uiso 1 1 calc R . . . .
C32 C 0.61623(12) 0.5973(5) 0.79902(12) 0.0308(7) Uani 1 1 d . . . . .
C33 C 0.58728(13) 0.6017(5) 0.74816(13) 0.0348(7) Uani 1 1 d . . . . .
H33 H 0.5529 0.6057 0.7338 0.042 Uiso 1 1 calc R . . . .
C34 C 0.66108(13) 0.5956(5) 0.74131(13) 0.0339(7) Uani 1 1 d . . . . .
H34 H 0.6759 0.5951 0.7215 0.041 Uiso 1 1 calc R . . . .
C35 C 0.60503(12) 0.6077(5) 0.83938(12) 0.0311(7) Uani 1 1 d . . . . .
C36 C 0.60891(13) 0.6000(5) 0.71805(13) 0.0337(7) Uani 1 1 d . . . . .
C37 C 0.64007(16) 1.1138(5) 0.84641(17) 0.0479(10) Uani 1 1 d . . . . .
H37 H 0.6116 1.1368 0.8487 0.057 Uiso 1 1 calc R . . . .
C38 C 0.65085(12) 0.6153(5) 0.88304(12) 0.0323(7) Uani 1 1 d . . . . .
C39 C 0.72483(13) 1.0420(5) 0.84291(13) 0.0379(7) Uani 1 1 d . . . . .
C40 C 0.52335(15) 0.6273(8) 0.64225(15) 0.0593(12) Uani 1 1 d . . . . .
H40A H 0.5126 0.5214 0.6557 0.089 Uiso 1 1 calc GR . . . .
H40B H 0.5055 0.6201 0.6067 0.089 Uiso 1 1 calc GR . . . .
H40C H 0.5170 0.7538 0.6527 0.089 Uiso 1 1 calc GR . . . .
C41 C 0.68501(15) 1.0787(5) 0.88828(15) 0.0430(8) Uani 1 1 d . . . . .
C42 C 0.57883(14) 0.6061(6) 0.66087(14) 0.0441(9) Uani 1 1 d . . . . .
C43 C 0.68118(16) 1.0803(6) 0.79933(15) 0.0460(9) Uani 1 1 d . . . . .
H43 H 0.6809 1.0831 0.7692 0.055 Uiso 1 1 calc R . . . .
C44 C 0.63836(16) 1.1138(5) 0.80094(17) 0.0507(10) Uani 1 1 d . . . . .
H44 H 0.6086 1.1364 0.7719 0.061 Uiso 1 1 calc R . . . .
C45 C 0.5960(2) 0.7838(9) 0.6427(2) 0.0747(16) Uani 1 1 d . . . . .
H45A H 0.5912 0.9046 0.6565 0.112 Uiso 1 1 calc GR . . . .
H45B H 0.5772 0.7902 0.6071 0.112 Uiso 1 1 calc GR . . . .
H45C H 0.6306 0.7689 0.6529 0.112 Uiso 1 1 calc GR . . . .
C46 C 0.5877(2) 0.4125(9) 0.64086(19) 0.0820(18) Uani 1 1 d . . . . .
H46A H 0.6226 0.3966 0.6528 0.123 Uiso 1 1 calc GR . . . .
H46B H 0.5704 0.4164 0.6052 0.123 Uiso 1 1 calc GR . . . .
H46C H 0.5759 0.3021 0.6519 0.123 Uiso 1 1 calc GR . . . .
C47 C 0.61136(17) 0.8339(9) 0.48491(15) 0.0623(12) Uani 1 1 d . U . . .
C48 C 0.51306(17) 0.6455(10) 0.88924(17) 0.0674(13) Uani 1 1 d . U . . .
C49 C 0.6473(7) 0.703(3) 0.5264(6) 0.118(5) Uani 0.623(14) 1 d . U P A 1
H49A H 0.6376 0.5648 0.5212 0.177 Uiso 0.623(14) 1 d R . P A 1
H49B H 0.6501 0.7475 0.5572 0.177 Uiso 0.623(14) 1 d R . P A 1
H49C H 0.6787 0.7179 0.5276 0.177 Uiso 0.623(14) 1 d R . P A 1
C50 C 0.5601(4) 0.828(3) 0.4785(4) 0.092(4) Uani 0.623(14) 1 d . U P A 1
H50A H 0.5404 0.9335 0.4564 0.138 Uiso 0.623(14) 1 d R . P A 1
H50B H 0.5619 0.8457 0.5101 0.138 Uiso 0.623(14) 1 d R . P A 1
H50C H 0.5451 0.7016 0.4647 0.138 Uiso 0.623(14) 1 d R . P A 1
C51 C 0.5204(4) 0.567(3) 0.9366(4) 0.118(4) Uani 0.694(10) 1 d . U P B 1
H51A H 0.5297 0.4286 0.9387 0.177 Uiso 0.694(10) 1 d R . P B 1
H51B H 0.4900 0.5768 0.9377 0.177 Uiso 0.694(10) 1 d R . P B 1
H51C H 0.5461 0.6388 0.9640 0.177 Uiso 0.694(10) 1 d R . P B 1
C52 C 0.4701(3) 0.5616(17) 0.8464(3) 0.083(3) Uani 0.694(10) 1 d . U P B 1
H52A H 0.4663 0.6308 0.8175 0.125 Uiso 0.694(10) 1 d R . P B 1
H52B H 0.4413 0.5833 0.8498 0.125 Uiso 0.694(10) 1 d R . P B 1
H52C H 0.4740 0.4212 0.8429 0.125 Uiso 0.694(10) 1 d R . P B 1
C53 C 0.4994(4) 0.8894(16) 0.8834(5) 0.114(4) Uani 0.694(10) 1 d . U P B 1
H53A H 0.5281 0.9582 0.9084 0.171 Uiso 0.694(10) 1 d R . P B 1
H53B H 0.4719 0.9105 0.8891 0.171 Uiso 0.694(10) 1 d R . P B 1
H53C H 0.4912 0.9399 0.8512 0.171 Uiso 0.694(10) 1 d R . P B 1
C54 C 0.6304(6) 1.0657(18) 0.5015(4) 0.102(4) Uani 0.623(14) 1 d . U P A 1
H54A H 0.6647 1.0774 0.5105 0.153 Uiso 0.623(14) 1 d R . P A 1
H54B H 0.6264 1.1021 0.5293 0.153 Uiso 0.623(14) 1 d R . P A 1
H54C H 0.6108 1.1531 0.4741 0.153 Uiso 0.623(14) 1 d R . P A 1
C54A C 0.5911(10) 1.021(4) 0.4865(8) 0.117(6) Uani 0.377(14) 1 d . U P A 2
H54D H 0.6086 1.1268 0.4806 0.176 Uiso 0.377(14) 1 d R . P A 2
H54E H 0.5933 1.0411 0.5183 0.176 Uiso 0.377(14) 1 d R . P A 2
H54F H 0.5569 1.0226 0.4611 0.176 Uiso 0.377(14) 1 d R . P A 2
C50A C 0.5720(7) 0.670(4) 0.4837(5) 0.084(5) Uani 0.377(14) 1 d . U P A 2
H50D H 0.5403 0.6928 0.4549 0.126 Uiso 0.377(14) 1 d R . P A 2
H50E H 0.5689 0.6819 0.5130 0.126 Uiso 0.377(14) 1 d R . P A 2
H50F H 0.5833 0.5377 0.4822 0.126 Uiso 0.377(14) 1 d R . P A 2
C49A C 0.6603(8) 0.787(4) 0.5313(7) 0.076(5) Uani 0.377(14) 1 d . U P A 2
H49D H 0.6598 0.6655 0.5476 0.114 Uiso 0.377(14) 1 d R . P A 2
H49E H 0.6652 0.8985 0.5527 0.114 Uiso 0.377(14) 1 d R . P A 2
H49F H 0.6870 0.7812 0.5239 0.114 Uiso 0.377(14) 1 d R . P A 2
C53A C 0.4756(7) 0.743(5) 0.8518(8) 0.092(6) Uani 0.306(10) 1 d . U P B 2
H53D H 0.4934 0.8671 0.8607 0.138 Uiso 0.306(10) 1 d R . P B 2
H53E H 0.4468 0.7535 0.8556 0.138 Uiso 0.306(10) 1 d R . P B 2
H53F H 0.4656 0.7120 0.8178 0.138 Uiso 0.306(10) 1 d R . P B 2
C52A C 0.4960(8) 0.395(4) 0.8809(9) 0.098(6) Uani 0.306(10) 1 d . U P B 2
H52D H 0.5015 0.3421 0.8552 0.147 Uiso 0.306(10) 1 d R . P B 2
H52E H 0.4615 0.3845 0.8711 0.147 Uiso 0.306(10) 1 d R . P B 2
H52F H 0.5154 0.3210 0.9110 0.147 Uiso 0.306(10) 1 d R . P B 2
C51A C 0.5222(7) 0.717(4) 0.9400(7) 0.068(5) Uani 0.306(10) 1 d . U P B 2
H51D H 0.5476 0.6350 0.9650 0.102 Uiso 0.306(10) 1 d R . P B 2
H51E H 0.4922 0.7041 0.9416 0.102 Uiso 0.306(10) 1 d R . P B 2
H51F H 0.5327 0.8545 0.9455 0.102 Uiso 0.306(10) 1 d R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.431(2) . ?
S1 O3 1.433(2) . ?
S1 N2 1.595(3) . ?
S1 C11 1.754(3) . ?
S2 O2 1.417(3) . ?
S2 O4 1.430(3) . ?
S2 C12 1.755(3) . ?
S2 N4 1.634(3) . ?
N1 H1 0.8600 . ?
N1 C3 1.376(4) . ?
N1 C7 1.381(4) . ?
N2 H2 0.8600 . ?
N2 C23 1.480(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C17 1.521(6) . ?
C2 C3 1.422(4) . ?
C2 C4 1.452(4) . ?
C2 C6 1.383(5) . ?
C3 C12 1.383(4) . ?
C4 C7 1.401(4) . ?
C4 C8 1.402(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C17 1.519(5) . ?
C6 H6 0.9300 . ?
C6 C14 1.391(5) . ?
C7 C11 1.399(4) . ?
C8 H8 0.9300 . ?
C8 C13 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C15 1.385(6) . ?
C9 C20 1.377(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C10 C13 1.387(5) . ?
C12 C18 1.387(5) . ?
C13 C17 1.541(5) . ?
C14 C18 1.397(5) . ?
C14 C47 1.521(5) . ?
C15 H15 0.9300 . ?
C15 C21 1.383(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.544(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.514(5) . ?
C19 N4 1.472(5) . ?
C20 N3 1.332(5) . ?
N3 C22 1.340(4) . ?
N4 H4 0.8600 . ?
C21 H21 0.9300 . ?
C21 C22 1.382(5) . ?
C22 C23 1.509(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
S3 O6 1.418(3) . ?
S3 O8 1.434(3) . ?
S3 N7 1.611(3) . ?
S3 C28 1.747(4) . ?
S4 O5 1.423(3) . ?
S4 O7 1.433(3) . ?
S4 N8 1.621(3) . ?
S4 C29 1.760(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N8 1.461(5) . ?
C24 C39 1.509(5) . ?
N5 H5 0.8600 . ?
N5 C27 1.375(4) . ?
N5 C38 1.377(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N7 1.473(6) . ?
C25 C41 1.509(6) . ?
N6 C39 1.325(4) . ?
N6 C41 1.337(5) . ?
N7 H7 0.8600 . ?
N8 H8A 0.8600 . ?
C26 H26 0.9300 . ?
C26 C28 1.394(5) . ?
C26 C30 1.400(5) . ?
C27 C29 1.390(5) . ?
C27 C32 1.413(5) . ?
C28 C38 1.399(5) . ?
C29 C34 1.387(5) . ?
C30 C31 1.400(5) . ?
C30 C48 1.556(5) . ?
C31 H31 0.9300 . ?
C31 C35 1.387(5) . ?
C32 C33 1.376(5) . ?
C32 C35 1.453(5) . ?
C33 H33 0.9300 . ?
C33 C36 1.389(5) . ?
C34 H34 0.9300 . ?
C34 C36 1.408(5) . ?
C35 C38 1.397(5) . ?
C36 C42 1.542(5) . ?
C37 H37 0.9300 . ?
C37 C41 1.376(6) . ?
C37 C44 1.382(6) . ?
C39 C43 1.384(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C42 1.525(6) . ?
C42 C45 1.520(6) . ?
C42 C46 1.519(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(6) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.499(15) . ?
C47 C50 1.499(10) . ?
C47 C54 1.649(13) . ?
C47 C54A 1.41(2) . ?
C47 C50A 1.628(17) . ?
C47 C49A 1.52(2) . ?
C48 C51 1.467(11) . ?
C48 C52 1.451(10) . ?
C48 C53 1.673(12) . ?
C48 C53A 1.34(2) . ?
C48 C52A 1.74(2) . ?
C48 C51A 1.529(18) . ?
C49 H49A 0.9601 . ?
C49 H49B 0.9604 . ?
C49 H49C 0.9599 . ?
C50 H50A 0.9601 . ?
C50 H50B 0.9602 . ?
C50 H50C 0.9599 . ?
C51 H51A 0.9601 . ?
C51 H51B 0.9598 . ?
C51 H51C 0.9603 . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9596 . ?
C52 H52C 0.9599 . ?
C53 H53A 0.9599 . ?
C53 H53B 0.9605 . ?
C53 H53C 0.9594 . ?
C54 H54A 0.9598 . ?
C54 H54B 0.9599 . ?
C54 H54C 0.9602 . ?
C54A H54D 0.9598 . ?
C54A H54E 0.9597 . ?
C54A H54F 0.9601 . ?
C50A H50D 0.9598 . ?
C50A H50E 0.9596 . ?
C50A H50F 0.9601 . ?
C49A H49D 0.9598 . ?
C49A H49E 0.9599 . ?
C49A H49F 0.9603 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9604 . ?
C53A H53F 0.9598 . ?
C52A H52D 0.9601 . ?
C52A H52E 0.9597 . ?
C52A H52F 0.9601 . ?
C51A H51D 0.9602 . ?
C51A H51E 0.9590 . ?
C51A H51F 0.9601 . ?

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
O1 S1 O3 120.27(17) . . ?
O1 S1 N2 107.53(17) . . ?
O1 S1 C11 108.34(15) . . ?
O3 S1 N2 105.09(17) . . ?
O3 S1 C11 106.93(15) . . ?
N2 S1 C11 108.17(16) . . ?
O2 S2 O4 119.20(18) . . ?
O2 S2 C12 109.85(17) . . ?
O2 S2 N4 105.60(19) . . ?
O4 S2 C12 107.37(17) . . ?
O4 S2 N4 108.51(18) . . ?
N4 S2 C12 105.51(17) . . ?
C3 N1 H1 125.4 . . ?
C3 N1 C7 109.2(3) . . ?
C7 N1 H1 125.4 . . ?
S1 N2 H2 119.4 . . ?
C23 N2 S1 121.2(2) . . ?
C23 N2 H2 119.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C1 H1A 109.5 . . ?
C17 C1 H1B 109.5 . . ?
C17 C1 H1C 109.5 . . ?
C3 C2 C4 106.4(3) . . ?
C6 C2 C3 119.6(3) . . ?
C6 C2 C4 133.8(3) . . ?
N1 C3 C2 108.6(3) . . ?
N1 C3 C12 130.9(3) . . ?
C12 C3 C2 120.2(3) . . ?
C7 C4 C2 106.3(3) . . ?
C7 C4 C8 120.8(3) . . ?
C8 C4 C2 132.8(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C5 H5A 109.5 . . ?
C17 C5 H5B 109.5 . . ?
C17 C5 H5C 109.5 . . ?
C2 C6 H6 119.6 . . ?
C2 C6 C14 120.7(3) . . ?
C14 C6 H6 119.6 . . ?
N1 C7 C4 109.5(3) . . ?
N1 C7 C11 131.0(3) . . ?
C11 C7 C4 119.4(3) . . ?
C4 C8 H8 120.1 . . ?
C13 C8 C4 119.7(3) . . ?
C13 C8 H8 120.1 . . ?
C15 C9 H9 120.5 . . ?
C20 C9 H9 120.5 . . ?
C20 C9 C15 119.0(4) . . ?
C11 C10 H10 118.6 . . ?
C13 C10 H10 118.6 . . ?
C13 C10 C11 122.8(3) . . ?
C7 C11 S1 121.5(2) . . ?
C10 C11 S1 119.7(2) . . ?
C10 C11 C7 118.6(3) . . ?
C3 C12 S2 120.7(2) . . ?
C3 C12 C18 118.6(3) . . ?
C18 C12 S2 120.0(3) . . ?
C8 C13 C17 122.9(3) . . ?
C10 C13 C8 118.7(3) . . ?
C10 C13 C17 118.4(3) . . ?
C6 C14 C18 118.4(3) . . ?
C6 C14 C47 121.5(3) . . ?
C18 C14 C47 119.9(3) . . ?
C9 C15 H15 120.4 . . ?
C21 C15 C9 119.1(4) . . ?
C21 C15 H15 120.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C1 C17 C13 110.1(3) . . ?
C1 C17 C16 110.7(4) . . ?
C5 C17 C1 107.6(4) . . ?
C5 C17 C13 112.5(3) . . ?
C5 C17 C16 107.0(4) . . ?
C13 C17 C16 109.0(3) . . ?
C12 C18 C14 122.3(3) . . ?
C12 C18 H18 118.9 . . ?
C14 C18 H18 118.9 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
N4 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
N4 C19 C20 109.9(3) . . ?
C9 C20 C19 124.1(4) . . ?
N3 C20 C9 122.0(4) . . ?
N3 C20 C19 113.8(4) . . ?
C20 N3 C22 119.1(3) . . ?
S2 N4 H4 118.8 . . ?
C19 N4 S2 122.3(3) . . ?
C19 N4 H4 118.8 . . ?
C15 C21 H21 120.8 . . ?
C22 C21 C15 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
N3 C22 C21 122.2(3) . . ?
N3 C22 C23 115.0(3) . . ?
C21 C22 C23 122.7(3) . . ?
N2 C23 C22 116.2(3) . . ?
N2 C23 H23A 108.2 . . ?
N2 C23 H23B 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
O6 S3 O8 119.49(18) . . ?
O6 S3 N7 109.43(19) . . ?
O6 S3 C28 106.63(17) . . ?
O8 S3 N7 104.78(19) . . ?
O8 S3 C28 109.34(18) . . ?
N7 S3 C28 106.53(17) . . ?
O5 S4 O7 119.24(17) . . ?
O5 S4 N8 107.79(17) . . ?
O5 S4 C29 107.74(16) . . ?
O7 S4 N8 105.92(17) . . ?
O7 S4 C29 107.44(16) . . ?
N8 S4 C29 108.31(16) . . ?
H24A C24 H24B 107.5 . . ?
N8 C24 H24A 108.5 . . ?
N8 C24 H24B 108.5 . . ?
N8 C24 C39 115.1(3) . . ?
C39 C24 H24A 108.5 . . ?
C39 C24 H24B 108.5 . . ?
C27 N5 H5 125.9 . . ?
C27 N5 C38 108.1(3) . . ?
C38 N5 H5 125.9 . . ?
H25A C25 H25B 108.0 . . ?
N7 C25 H25A 109.4 . . ?
N7 C25 H25B 109.4 . . ?
N7 C25 C41 111.1(3) . . ?
C41 C25 H25A 109.4 . . ?
C41 C25 H25B 109.4 . . ?
C39 N6 C41 118.9(3) . . ?
S3 N7 H7 119.7 . . ?
C25 N7 S3 120.5(3) . . ?
C25 N7 H7 119.7 . . ?
S4 N8 H8A 119.0 . . ?
C24 N8 S4 122.0(3) . . ?
C24 N8 H8A 119.0 . . ?
C28 C26 H26 118.8 . . ?
C28 C26 C30 122.5(3) . . ?
C30 C26 H26 118.8 . . ?
N5 C27 C29 130.3(3) . . ?
N5 C27 C32 109.5(3) . . ?
C29 C27 C32 120.2(3) . . ?
C26 C28 S3 120.5(3) . . ?
C26 C28 C38 118.4(3) . . ?
C38 C28 S3 120.7(3) . . ?
C27 C29 S4 122.6(3) . . ?
C34 C29 S4 119.3(3) . . ?
C34 C29 C27 117.8(3) . . ?
C26 C30 C31 117.9(3) . . ?
C26 C30 C48 120.5(3) . . ?
C31 C30 C48 121.7(3) . . ?
C30 C31 H31 119.8 . . ?
C35 C31 C30 120.4(3) . . ?
C35 C31 H31 119.8 . . ?
C27 C32 C35 106.0(3) . . ?
C33 C32 C27 120.5(3) . . ?
C33 C32 C35 133.3(3) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C36 120.7(3) . . ?
C36 C33 H33 119.7 . . ?
C29 C34 H34 118.6 . . ?
C29 C34 C36 122.9(3) . . ?
C36 C34 H34 118.6 . . ?
C31 C35 C32 133.2(3) . . ?
C31 C35 C38 120.8(3) . . ?
C38 C35 C32 106.0(3) . . ?
C33 C36 C34 117.9(3) . . ?
C33 C36 C42 123.5(3) . . ?
C34 C36 C42 118.7(3) . . ?
C41 C37 H37 120.9 . . ?
C41 C37 C44 118.2(4) . . ?
C44 C37 H37 120.9 . . ?
N5 C38 C28 129.8(3) . . ?
N5 C38 C35 110.2(3) . . ?
C35 C38 C28 119.7(3) . . ?
N6 C39 C24 115.4(3) . . ?
N6 C39 C43 121.6(3) . . ?
C43 C39 C24 122.9(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
N6 C41 C25 113.4(4) . . ?
N6 C41 C37 122.7(4) . . ?
C37 C41 C25 123.8(4) . . ?
C40 C42 C36 111.5(3) . . ?
C45 C42 C36 108.8(4) . . ?
C45 C42 C40 108.8(4) . . ?
C46 C42 C36 108.5(3) . . ?
C46 C42 C40 108.8(4) . . ?
C46 C42 C45 110.5(4) . . ?
C39 C43 H43 120.2 . . ?
C44 C43 C39 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C37 C44 H44 120.5 . . ?
C43 C44 C37 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C14 C47 C54 105.6(5) . . ?
C14 C47 C50A 105.1(7) . . ?
C14 C47 C49A 112.6(10) . . ?
C49 C47 C14 111.8(8) . . ?
C49 C47 C54 106.4(9) . . ?
C50 C47 C14 114.3(5) . . ?
C50 C47 C49 112.9(9) . . ?
C50 C47 C54 104.9(7) . . ?
C54A C47 C14 113.7(9) . . ?
C54A C47 C50A 105.1(13) . . ?
C54A C47 C49A 113.8(13) . . ?
C49A C47 C50A 105.5(11) . . ?
C30 C48 C53 102.4(5) . . ?
C30 C48 C52A 101.7(7) . . ?
C51 C48 C30 112.1(5) . . ?
C51 C48 C53 111.5(8) . . ?
C52 C48 C30 114.4(5) . . ?
C52 C48 C51 113.4(8) . . ?
C52 C48 C53 102.1(7) . . ?
C53A C48 C30 114.1(8) . . ?
C53A C48 C52A 105.7(16) . . ?
C53A C48 C51A 112.3(14) . . ?
C51A C48 C30 112.0(7) . . ?
C51A C48 C52A 110.2(12) . . ?
C47 C49 H49A 112.4 . . ?
C47 C49 H49B 109.6 . . ?
C47 C49 H49C 106.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.6 . . ?
C47 C50 H50B 109.6 . . ?
C47 C50 H50C 109.2 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.4 . . ?
C48 C51 H51A 107.9 . . ?
C48 C51 H51B 109.7 . . ?
C48 C51 H51C 110.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 107.7 . . ?
C48 C52 H52B 108.8 . . ?
C48 C52 H52C 111.9 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.4 . . ?
C48 C53 H53A 107.2 . . ?
C48 C53 H53B 108.8 . . ?
C48 C53 H53C 112.3 . . ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C54 H54A 109.9 . . ?
C47 C54 H54B 109.6 . . ?
C47 C54 H54C 108.9 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C54A H54D 110.1 . . ?
C47 C54A H54E 110.4 . . ?
C47 C54A H54F 107.9 . . ?
H54D C54A H54E 109.4 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.4 . . ?
C47 C50A H50D 108.9 . . ?
C47 C50A H50E 110.0 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C47 C49A H49D 113.8 . . ?
C47 C49A H49E 103.5 . . ?
C47 C49A H49F 110.8 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48 C53A H53D 92.4 . . ?
C48 C53A H53E 113.0 . . ?
C48 C53A H53F 121.4 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.4 . . ?
C48 C52A H52D 108.4 . . ?
C48 C52A H52E 109.2 . . ?
C48 C52A H52F 110.9 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C48 C51A H51D 108.1 . . ?
C48 C51A H51E 109.4 . . ?
C48 C51A H51F 110.9 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 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 N2 C23 C22 63.0(4) . . . . ?
S2 C12 C18 C14 -170.4(3) . . . . ?
O1 S1 N2 C23 37.3(3) . . . . ?
O1 S1 C11 C7 -13.5(3) . . . . ?
O1 S1 C11 C10 171.6(3) . . . . ?
O2 S2 C12 C3 49.8(3) . . . . ?
O2 S2 C12 C18 -140.2(3) . . . . ?
O2 S2 N4 C19 -153.4(3) . . . . ?
O3 S1 N2 C23 166.6(3) . . . . ?
O3 S1 C11 C7 -144.5(3) . . . . ?
O3 S1 C11 C10 40.6(3) . . . . ?
O4 S2 C12 C3 -179.1(3) . . . . ?
O4 S2 C12 C18 -9.2(4) . . . . ?
O4 S2 N4 C19 77.7(3) . . . . ?
N1 C3 C12 S2 -5.9(5) . . . . ?
N1 C3 C12 C18 -176.0(3) . . . . ?
N1 C7 C11 S1 2.4(5) . . . . ?
N1 C7 C11 C10 177.3(3) . . . . ?
N2 S1 C11 C7 102.7(3) . . . . ?
N2 S1 C11 C10 -72.1(3) . . . . ?
C2 C3 C12 S2 167.1(2) . . . . ?
C2 C3 C12 C18 -3.0(5) . . . . ?
C2 C4 C7 N1 -0.2(3) . . . . ?
C2 C4 C7 C11 176.9(3) . . . . ?
C2 C4 C8 C13 -176.8(3) . . . . ?
C2 C6 C14 C18 -2.2(6) . . . . ?
C2 C6 C14 C47 -176.5(4) . . . . ?
C3 N1 C7 C4 1.8(3) . . . . ?
C3 N1 C7 C11 -174.8(3) . . . . ?
C3 C2 C4 C7 -1.4(3) . . . . ?
C3 C2 C4 C8 176.1(3) . . . . ?
C3 C2 C6 C14 -1.0(5) . . . . ?
C3 C12 C18 C14 -0.2(6) . . . . ?
C4 C2 C3 N1 2.5(3) . . . . ?
C4 C2 C3 C12 -172.0(3) . . . . ?
C4 C2 C6 C14 173.2(4) . . . . ?
C4 C7 C11 S1 -173.9(2) . . . . ?
C4 C7 C11 C10 1.1(5) . . . . ?
C4 C8 C13 C10 0.2(5) . . . . ?
C4 C8 C13 C17 177.6(3) . . . . ?
C6 C2 C3 N1 178.1(3) . . . . ?
C6 C2 C3 C12 3.6(5) . . . . ?
C6 C2 C4 C7 -176.1(4) . . . . ?
C6 C2 C4 C8 1.4(6) . . . . ?
C6 C14 C18 C12 2.8(6) . . . . ?
C6 C14 C47 C49 -38.9(11) . . . . ?
C6 C14 C47 C50 -168.8(9) . . . . ?
C6 C14 C47 C54 76.5(7) . . . . ?
C6 C14 C47 C54A 119.8(14) . . . . ?
C6 C14 C47 C50A -125.9(10) . . . . ?
C6 C14 C47 C49A -11.5(12) . . . . ?
C7 N1 C3 C2 -2.7(3) . . . . ?
C7 N1 C3 C12 171.0(3) . . . . ?
C7 C4 C8 C13 0.4(5) . . . . ?
C8 C4 C7 N1 -178.1(3) . . . . ?
C8 C4 C7 C11 -1.0(5) . . . . ?
C8 C13 C17 C1 -116.2(4) . . . . ?
C8 C13 C17 C5 3.8(5) . . . . ?
C8 C13 C17 C16 122.3(4) . . . . ?
C9 C15 C21 C22 -2.2(5) . . . . ?
C9 C20 N3 C22 -2.5(5) . . . . ?
C10 C13 C17 C1 61.3(5) . . . . ?
C10 C13 C17 C5 -178.7(3) . . . . ?
C10 C13 C17 C16 -60.2(5) . . . . ?
C11 S1 N2 C23 -79.5(3) . . . . ?
C11 C10 C13 C8 -0.1(5) . . . . ?
C11 C10 C13 C17 -177.7(3) . . . . ?
C12 S2 N4 C19 -37.1(3) . . . . ?
C13 C10 C11 S1 174.5(3) . . . . ?
C13 C10 C11 C7 -0.5(5) . . . . ?
C15 C9 C20 C19 179.8(3) . . . . ?
C15 C9 C20 N3 2.5(5) . . . . ?
C15 C21 C22 N3 2.3(5) . . . . ?
C15 C21 C22 C23 -175.8(3) . . . . ?
C18 C14 C47 C49 146.8(10) . . . . ?
C18 C14 C47 C50 16.9(10) . . . . ?
C18 C14 C47 C54 -97.8(7) . . . . ?
C18 C14 C47 C54A -54.5(15) . . . . ?
C18 C14 C47 C50A 59.8(11) . . . . ?
C18 C14 C47 C49A 174.2(10) . . . . ?
C19 C20 N3 C22 180.0(3) . . . . ?
C20 C9 C15 C21 -0.1(5) . . . . ?
C20 C19 N4 S2 103.1(4) . . . . ?
C20 N3 C22 C21 0.0(5) . . . . ?
C20 N3 C22 C23 178.3(3) . . . . ?
N3 C22 C23 N2 -126.7(3) . . . . ?
N4 S2 C12 C3 -63.6(3) . . . . ?
N4 S2 C12 C18 106.4(3) . . . . ?
N4 C19 C20 C9 -139.1(4) . . . . ?
N4 C19 C20 N3 38.4(4) . . . . ?
C21 C22 C23 N2 51.6(5) . . . . ?
S3 C28 C38 N5 6.1(5) . . . . ?
S3 C28 C38 C35 -167.7(3) . . . . ?
S4 C29 C34 C36 -175.3(3) . . . . ?
O5 S4 N8 C24 -37.5(3) . . . . ?
O5 S4 C29 C27 15.2(3) . . . . ?
O5 S4 C29 C34 -170.6(3) . . . . ?
O6 S3 N7 C25 -78.9(3) . . . . ?
O6 S3 C28 C26 6.0(4) . . . . ?
O6 S3 C28 C38 179.1(3) . . . . ?
O7 S4 N8 C24 -166.2(3) . . . . ?
O7 S4 C29 C27 144.8(3) . . . . ?
O7 S4 C29 C34 -40.9(3) . . . . ?
O8 S3 N7 C25 151.9(3) . . . . ?
O8 S3 C28 C26 136.5(3) . . . . ?
O8 S3 C28 C38 -50.4(3) . . . . ?
C24 C39 C43 C44 177.1(3) . . . . ?
N5 C27 C29 S4 -2.9(5) . . . . ?
N5 C27 C29 C34 -177.2(3) . . . . ?
N5 C27 C32 C33 177.1(3) . . . . ?
N5 C27 C32 C35 0.9(3) . . . . ?
N6 C39 C43 C44 -1.9(5) . . . . ?
N7 S3 C28 C26 -110.8(3) . . . . ?
N7 S3 C28 C38 62.3(3) . . . . ?
N7 C25 C41 N6 -36.7(5) . . . . ?
N7 C25 C41 C37 141.9(4) . . . . ?
N8 S4 C29 C27 -101.1(3) . . . . ?
N8 S4 C29 C34 73.1(3) . . . . ?
N8 C24 C39 N6 126.8(4) . . . . ?
N8 C24 C39 C43 -52.2(5) . . . . ?
C26 C28 C38 N5 179.3(3) . . . . ?
C26 C28 C38 C35 5.6(5) . . . . ?
C26 C30 C31 C35 2.1(6) . . . . ?
C26 C30 C48 C51 -30.4(10) . . . . ?
C26 C30 C48 C52 -161.3(6) . . . . ?
C26 C30 C48 C53 89.1(6) . . . . ?
C26 C30 C48 C53A 141.4(16) . . . . ?
C26 C30 C48 C52A -105.3(9) . . . . ?
C26 C30 C48 C51A 12.3(12) . . . . ?
C27 N5 C38 C28 -170.9(3) . . . . ?
C27 N5 C38 C35 3.4(4) . . . . ?
C27 C29 C34 C36 -0.8(5) . . . . ?
C27 C32 C33 C36 1.4(5) . . . . ?
C27 C32 C35 C31 178.7(4) . . . . ?
C27 C32 C35 C38 1.1(3) . . . . ?
C28 S3 N7 C25 36.0(3) . . . . ?
C28 C26 C30 C31 -2.3(6) . . . . ?
C28 C26 C30 C48 178.0(4) . . . . ?
C29 S4 N8 C24 78.8(3) . . . . ?
C29 C27 C32 C33 -1.9(5) . . . . ?
C29 C27 C32 C35 -178.1(3) . . . . ?
C29 C34 C36 C33 0.3(5) . . . . ?
C29 C34 C36 C42 179.3(3) . . . . ?
C30 C26 C28 S3 171.7(3) . . . . ?
C30 C26 C28 C38 -1.6(6) . . . . ?
C30 C31 C35 C32 -175.4(4) . . . . ?
C30 C31 C35 C38 1.8(5) . . . . ?
C31 C30 C48 C51 149.9(9) . . . . ?
C31 C30 C48 C52 19.0(8) . . . . ?
C31 C30 C48 C53 -90.6(7) . . . . ?
C31 C30 C48 C53A -38.3(17) . . . . ?
C31 C30 C48 C52A 75.0(9) . . . . ?
C31 C30 C48 C51A -167.4(11) . . . . ?
C31 C35 C38 N5 179.3(3) . . . . ?
C31 C35 C38 C28 -5.8(5) . . . . ?
C32 C27 C29 S4 175.8(2) . . . . ?
C32 C27 C29 C34 1.6(5) . . . . ?
C32 C33 C36 C34 -0.6(5) . . . . ?
C32 C33 C36 C42 -179.6(3) . . . . ?
C32 C35 C38 N5 -2.7(4) . . . . ?
C32 C35 C38 C28 172.1(3) . . . . ?
C33 C32 C35 C31 3.2(6) . . . . ?
C33 C32 C35 C38 -174.4(3) . . . . ?
C33 C36 C42 C40 3.6(5) . . . . ?
C33 C36 C42 C45 123.6(4) . . . . ?
C33 C36 C42 C46 -116.2(4) . . . . ?
C34 C36 C42 C40 -175.4(3) . . . . ?
C34 C36 C42 C45 -55.4(5) . . . . ?
C34 C36 C42 C46 64.8(5) . . . . ?
C35 C32 C33 C36 176.3(3) . . . . ?
C38 N5 C27 C29 176.2(3) . . . . ?
C38 N5 C27 C32 -2.6(3) . . . . ?
C39 C24 N8 S4 -62.8(4) . . . . ?
C39 N6 C41 C25 179.3(3) . . . . ?
C39 N6 C41 C37 0.7(5) . . . . ?
C39 C43 C44 C37 1.6(6) . . . . ?
C41 C25 N7 S3 -104.4(4) . . . . ?
C41 N6 C39 C24 -178.3(3) . . . . ?
C41 N6 C39 C43 0.7(5) . . . . ?
C41 C37 C44 C43 -0.3(6) . . . . ?
C44 C37 C41 C25 -179.3(3) . . . . ?
C44 C37 C41 N6 -0.9(6) . . . . ?
C47 C14 C18 C12 177.3(4) . . . . ?
C48 C30 C31 C35 -178.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5384(11)
2 0.4616(11)

