# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mg207
_audit_block_doi                 10.5517/ccdc.csd.cc265bzq
_database_code_depnum_ccdc_archive 'CCDC 2030933'
loop_
_audit_author_name
_audit_author_address
'Jacques PECAUT'
;CEA
France
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2016-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H56 N4 O2 S3'
_chemical_formula_sum            'C65 H56 N4 O2 S3'
_chemical_formula_weight         1021.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N2 O2 S3 C50 H50'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0016(10)
_cell_length_b                   13.5748(10)
_cell_length_c                   18.1598(16)
_cell_angle_alpha                81.736(7)
_cell_angle_beta                 78.669(8)
_cell_angle_gamma                88.211(7)
_cell_volume                     2631.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    149(1)
_cell_measurement_theta_max      23.3170
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark bronze'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0010
0 0 -1 0.0092
1 -1 0 0.1597
-1 1 0 0.2017
-1 0 0 0.1598
1 1 1 0.2446
2 -1 1 0.1444
1 0 0 0.1754
-1 2 0 0.2406
0 -1 0 0.3986

_exptl_crystal_size_max          0.732
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0028 0.0103 1.0010 0.0362 -0.0175 -0.0020
0.0028 -0.0103 -1.0010 -0.0362 0.0175 0.0020
0.9874 -1.0020 0.0086 -0.0343 -0.0625 0.0442
-0.9874 1.0020 -0.0086 0.0343 0.0625 -0.0442
-0.9958 0.0044 -0.0023 0.0397 0.0515 0.0071
1.0014 1.0035 0.9970 -0.0090 -0.0581 -0.0604
1.9805 -0.9960 1.0120 -0.0379 -0.1315 0.0350
0.9958 -0.0044 0.0023 -0.0397 -0.0515 -0.0071
-0.9791 1.9996 -0.0149 0.0289 0.0734 -0.0954
-0.0084 -0.9976 0.0063 0.0054 -0.0109 0.0513

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.1870
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  96.00   1.00   60.00    --   25.72  77.00  30.00  100
  2  ω    -57.00  43.00   1.00   60.00    --  -26.97  77.00 -60.00  100
  3  ω    -97.00   3.00   1.00   60.00    --  -26.97 -77.00-180.00  100
  4  ω    -97.00   3.00   1.00   60.00    --  -26.97 -77.00  90.00  100
  5  ω    -53.00  45.00   1.00   60.00    --  -26.97  37.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400133000
_diffrn_orient_matrix_UB_12      -0.0048826000
_diffrn_orient_matrix_UB_13      0.0360621000
_diffrn_orient_matrix_UB_21      -0.0516584000
_diffrn_orient_matrix_UB_22      0.0112945000
_diffrn_orient_matrix_UB_23      -0.0177747000
_diffrn_orient_matrix_UB_31      -0.0073504000
_diffrn_orient_matrix_UB_32      -0.0513458000
_diffrn_orient_matrix_UB_33      -0.0015306000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5021
_reflns_number_total             10717
_reflns_odcompleteness_completeness 66.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.018
_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)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C63B \\sim C64B \\sim C65B: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C36 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C65 \\sim C37B \\sim C38B
\\sim C39B \\sim C40B \\sim C41B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(C64B)=Sof(H64C)=
 Sof(H64D)=Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
 Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=
 Sof(H40B)=Sof(C41B)=Sof(H41B)=1-FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C60(H60A,H60B), C61(H61A,H61B), C62(H62C,H62D), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C63B(H63C,H63D), C64B(H64C,H64D)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C18(H18),
 C24(H24), C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C43(H43), C44(H44), C46(H46), C47(H47), C55(H55), C56(H56), C58(H58),
 C59(H59), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C37B(H37B),
 C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
4.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C65B(H65D,H65E,H65F)
;
_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 1.25577(14) 0.96349(12) 0.34238(8) 0.0423(5) Uani 1 1 d . . . . .
S2 S 0.90363(12) 0.79584(11) 0.64963(8) 0.0315(4) Uani 1 1 d . . . . .
S3 S 0.74604(12) 0.64522(10) 0.50731(7) 0.0274(4) Uani 1 1 d . . . . .
O1 O 1.9570(3) 1.4568(3) 0.4215(2) 0.0416(11) Uani 1 1 d . . . . .
H1 H 2.0015 1.4962 0.4340 0.062 Uiso 1 1 calc R . . . .
O2 O 1.8888(3) 1.4197(3) 0.5463(2) 0.0365(10) Uani 1 1 d . . . . .
N1 N 1.3238(4) 1.0252(3) 0.3919(2) 0.0319(11) Uani 1 1 d . . . . .
N2 N 1.1502(4) 0.9060(3) 0.4074(2) 0.0310(11) Uani 1 1 d . . . . .
N3 N 1.7945(4) 1.3519(4) 0.3187(3) 0.0505(15) Uani 1 1 d . . . . .
N4 N 0.2966(4) 0.3632(3) 0.7876(2) 0.0370(13) Uani 1 1 d . . . . .
C1 C 1.1644(4) 0.9330(4) 0.4731(3) 0.0259(12) Uani 1 1 d . . . . .
C2 C 1.2651(4) 1.0031(4) 0.4649(3) 0.0244(12) Uani 1 1 d . . . . .
C3 C 1.2960(4) 1.0389(4) 0.5296(3) 0.0233(12) Uani 1 1 d . . . . .
C4 C 1.2205(5) 1.0067(4) 0.5960(3) 0.0364(15) Uani 1 1 d . . . . .
H4 H 1.2345 1.0306 0.6391 0.044 Uiso 1 1 calc R . . . .
C5 C 1.1222(5) 0.9396(4) 0.6051(3) 0.0397(16) Uani 1 1 d . . . . .
H5 H 1.0767 0.9208 0.6538 0.048 Uiso 1 1 calc R . . . .
C6 C 1.0892(4) 0.8999(4) 0.5460(3) 0.0251(12) Uani 1 1 d . . . . .
C7 C 1.4002(4) 1.1091(3) 0.5238(3) 0.0229(12) Uani 1 1 d . U . . .
C8 C 1.4311(5) 1.1359(4) 0.5888(3) 0.0376(15) Uani 1 1 d . . . . .
H8 H 1.3851 1.1097 0.6358 0.045 Uiso 1 1 calc R . . . .
C9 C 1.5267(5) 1.1994(4) 0.5864(3) 0.0347(15) Uani 1 1 d . . . . .
H9 H 1.5431 1.2161 0.6313 0.042 Uiso 1 1 calc R . . . .
C10 C 1.5994(4) 1.2390(4) 0.5175(3) 0.0249(12) Uani 1 1 d . . . . .
C11 C 1.5698(5) 1.2124(4) 0.4525(3) 0.0374(15) Uani 1 1 d . . . . .
H11 H 1.6164 1.2378 0.4055 0.045 Uiso 1 1 calc R . . . .
C12 C 1.4723(5) 1.1491(4) 0.4558(3) 0.0397(16) Uani 1 1 d . . . . .
H12 H 1.4550 1.1329 0.4109 0.048 Uiso 1 1 calc R . . . .
C13 C 1.7023(4) 1.3042(3) 0.5181(3) 0.0265(12) Uani 1 1 d . . . . .
H13 H 1.7111 1.3141 0.5664 0.032 Uiso 1 1 calc R . . . .
C14 C 1.7861(5) 1.3523(4) 0.4623(3) 0.0284(13) Uani 1 1 d . . . . .
C15 C 1.8839(5) 1.4145(4) 0.4805(3) 0.0281(13) Uani 1 1 d . . . . .
C16 C 1.7901(5) 1.3501(4) 0.3831(4) 0.0355(15) Uani 1 1 d . . . . .
C17 C 0.9864(4) 0.8305(4) 0.5571(3) 0.0216(11) Uani 1 1 d . . . . .
C18 C 0.9397(4) 0.7870(4) 0.5055(3) 0.0232(12) Uani 1 1 d . . . . .
H18 H 0.9703 0.7978 0.4535 0.028 Uiso 1 1 calc R . . . .
C19 C 0.8388(4) 0.7234(4) 0.5408(3) 0.0246(12) Uani 1 1 d . . . . .
C20 C 0.8071(4) 0.7212(4) 0.6175(3) 0.0220(11) Uani 1 1 d . . . . .
C21 C 0.7074(4) 0.6568(4) 0.6523(3) 0.0250(12) Uani 1 1 d . . . . .
C22 C 0.6661(4) 0.6108(4) 0.5990(3) 0.0238(12) Uani 1 1 d . . . . .
C23 C 0.5627(4) 0.5456(4) 0.6339(3) 0.0230(12) Uani 1 1 d . . . . .
C24 C 0.4989(4) 0.4760(4) 0.6066(3) 0.0268(13) Uani 1 1 d . . . . .
H24 H 0.5164 0.4681 0.5555 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4077(5) 0.4184(4) 0.6581(3) 0.0304(13) Uani 1 1 d . . . . .
H25 H 0.3634 0.3727 0.6404 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3815(5) 0.4275(4) 0.7346(3) 0.0298(13) Uani 1 1 d . . . . .
C27 C 0.4432(4) 0.4997(4) 0.7606(3) 0.0270(13) Uani 1 1 d . . . . .
H27 H 0.4229 0.5095 0.8112 0.032 Uiso 1 1 calc R . . . .
C28 C 0.5350(4) 0.5567(4) 0.7110(3) 0.0230(12) Uani 1 1 d . . . . .
C29 C 0.6243(4) 0.6299(4) 0.7309(3) 0.0257(12) Uani 1 1 d . . . . .
C30 C 0.2047(5) 0.3135(4) 0.7610(3) 0.0335(14) Uani 1 1 d . . . . .
C31 C 0.1308(5) 0.3652(5) 0.7150(3) 0.0407(16) Uani 1 1 d . . . . .
H31 H 0.1397 0.4337 0.7015 0.049 Uiso 1 1 calc R . . . .
C32 C 0.0438(6) 0.3151(5) 0.6893(4) 0.059(2) Uani 1 1 d . . . . .
H32 H -0.0060 0.3502 0.6586 0.071 Uiso 1 1 calc R . . . .
C33 C 0.0301(6) 0.2130(6) 0.7088(4) 0.063(2) Uani 1 1 d . . . . .
H33 H -0.0271 0.1789 0.6904 0.076 Uiso 1 1 calc R . . . .
C34 C 0.1011(6) 0.1636(5) 0.7550(4) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.0905 0.0954 0.7696 0.066 Uiso 1 1 calc R . . . .
C35 C 0.1889(5) 0.2120(4) 0.7809(3) 0.0425(16) Uani 1 1 d . . . . .
H35 H 0.2377 0.1763 0.8119 0.051 Uiso 1 1 calc R . . . .
C36 C 0.3266(6) 0.3268(4) 0.8584(3) 0.0462(17) Uani 1 1 d . U . . .
C42 C 0.6903(5) 0.5748(4) 0.7917(3) 0.0308(14) Uani 1 1 d . . . . .
C43 C 0.8055(5) 0.5309(4) 0.7752(3) 0.0390(15) Uani 1 1 d . . . . .
H43 H 0.8487 0.5364 0.7253 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8573(5) 0.4779(5) 0.8340(3) 0.0430(16) Uani 1 1 d . . . . .
H44 H 0.9350 0.4486 0.8221 0.052 Uiso 1 1 calc R . . . .
C45 C 0.7971(6) 0.4681(4) 0.9082(3) 0.0389(15) Uani 1 1 d . . . . .
C46 C 0.6803(5) 0.5119(4) 0.9252(3) 0.0374(15) Uani 1 1 d . . . . .
H46 H 0.6371 0.5062 0.9750 0.045 Uiso 1 1 calc R . . . .
C47 C 0.6296(5) 0.5637(4) 0.8673(3) 0.0342(14) Uani 1 1 d . . . . .
H47 H 0.5516 0.5925 0.8793 0.041 Uiso 1 1 calc R . . . .
C48 C 0.8591(5) 0.4125(5) 0.9704(3) 0.0480(17) Uani 1 1 d . . . . .
H48A H 0.8740 0.3445 0.9602 0.058 Uiso 1 1 calc R . . . .
H48B H 0.9393 0.4427 0.9663 0.058 Uiso 1 1 calc R . . . .
C49 C 0.7911(6) 0.4088(5) 1.0512(4) 0.0572(19) Uani 1 1 d . . . . .
H49A H 0.7190 0.3665 1.0588 0.069 Uiso 1 1 calc R . . . .
H49B H 0.7617 0.4753 1.0593 0.069 Uiso 1 1 calc R . . . .
C50 C 0.8682(7) 0.3704(5) 1.1107(4) 0.062(2) Uani 1 1 d . . . . .
H50A H 0.9400 0.4130 1.1032 0.075 Uiso 1 1 calc R . . . .
H50B H 0.8191 0.3763 1.1605 0.075 Uiso 1 1 calc R . . . .
C51 C 0.9119(6) 0.2650(5) 1.1098(4) 0.0515(18) Uani 1 1 d . . . . .
H51A H 0.9629 0.2589 1.0607 0.062 Uiso 1 1 calc R . . . .
H51B H 0.8406 0.2219 1.1167 0.062 Uiso 1 1 calc R . . . .
C52 C 0.9863(6) 0.2300(5) 1.1714(4) 0.0501(18) Uani 1 1 d . . . . .
H52A H 1.0582 0.2724 1.1640 0.060 Uiso 1 1 calc R . . . .
H52B H 0.9356 0.2370 1.2205 0.060 Uiso 1 1 calc R . . . .
C53 C 1.0288(7) 0.1231(5) 1.1713(4) 0.068(2) Uani 1 1 d . . . . .
H53A H 1.0789 0.1061 1.2091 0.101 Uiso 1 1 calc GR . . . .
H53B H 1.0767 0.1151 1.1223 0.101 Uiso 1 1 calc GR . . . .
H53C H 0.9579 0.0802 1.1825 0.101 Uiso 1 1 calc GR . . . .
C54 C 0.5629(5) 0.7253(4) 0.7552(3) 0.0274(12) Uani 1 1 d . . . . .
C55 C 0.4437(5) 0.7542(4) 0.7464(3) 0.0337(14) Uani 1 1 d . . . . .
H55 H 0.3952 0.7120 0.7283 0.040 Uiso 1 1 calc R . . . .
C56 C 0.3968(5) 0.8449(5) 0.7642(3) 0.0421(15) Uani 1 1 d . . . . .
H56 H 0.3172 0.8628 0.7573 0.051 Uiso 1 1 calc R . . . .
C57 C 0.4643(6) 0.9102(4) 0.7921(4) 0.0459(16) Uani 1 1 d . . . . .
C58 C 0.5817(6) 0.8804(4) 0.8027(3) 0.0417(16) Uani 1 1 d . . . . .
H58 H 0.6284 0.9216 0.8231 0.050 Uiso 1 1 calc R . . . .
C59 C 0.6305(5) 0.7909(4) 0.7838(3) 0.0313(14) Uani 1 1 d . . . . .
H59 H 0.7106 0.7737 0.7902 0.038 Uiso 1 1 calc R . . . .
C60 C 0.4127(7) 1.0099(5) 0.8108(4) 0.071(2) Uani 1 1 d . . . . .
H60A H 0.4710 1.0616 0.7847 0.085 Uiso 1 1 calc R . . . .
H60B H 0.3360 1.0223 0.7922 0.085 Uiso 1 1 calc R . . . .
C61 C 0.3883(7) 1.0160(6) 0.8939(4) 0.075(2) Uani 1 1 d . . . . .
H61A H 0.4660 1.0054 0.9115 0.090 Uiso 1 1 calc R . . A 1
H61B H 0.3605 1.0830 0.9013 0.090 Uiso 1 1 calc R . . A 1
C62 C 0.2963(6) 0.9453(6) 0.9419(4) 0.067(2) Uani 1 1 d . . . . .
H62C H 0.3314 0.8792 0.9392 0.080 Uiso 0.379(11) 1 calc R . P B 2
H62D H 0.2246 0.9486 0.9179 0.080 Uiso 0.379(11) 1 calc R . P B 2
H62A H 0.3178 0.8784 0.9310 0.080 Uiso 0.621(11) 1 calc R . P B 1
H62B H 0.2151 0.9612 0.9300 0.080 Uiso 0.621(11) 1 calc R . P B 1
C37 C 0.218(2) 0.311(3) 0.920(2) 0.042(5) Uani 0.56(4) 1 d . . P C 1
H37 H 0.1386 0.3230 0.9110 0.050 Uiso 0.56(4) 1 calc R . P C 1
C38 C 0.239(3) 0.2766(18) 0.9922(12) 0.054(5) Uani 0.56(4) 1 d . U P C 1
H38 H 0.1720 0.2665 1.0327 0.065 Uiso 0.56(4) 1 calc R . P C 1
C39 C 0.361(3) 0.2572(17) 1.0043(13) 0.054(5) Uani 0.56(4) 1 d . U P C 1
H39 H 0.3747 0.2338 1.0526 0.065 Uiso 0.56(4) 1 calc R . P C 1
C40 C 0.459(3) 0.273(2) 0.9441(15) 0.052(5) Uani 0.56(4) 1 d . U P C 1
H40 H 0.5398 0.2610 0.9518 0.062 Uiso 0.56(4) 1 calc R . P C 1
C41 C 0.439(4) 0.306(4) 0.8740(18) 0.045(5) Uani 0.56(4) 1 d . U P C 1
H41 H 0.5066 0.3145 0.8341 0.054 Uiso 0.56(4) 1 calc R . P C 1
C63 C 0.292(2) 0.949(3) 1.0247(19) 0.088(6) Uani 0.621(11) 1 d . U P B 1
H63A H 0.2538 1.0121 1.0367 0.105 Uiso 0.621(11) 1 calc R . P B 1
H63B H 0.3759 0.9493 1.0331 0.105 Uiso 0.621(11) 1 calc R . P B 1
C64 C 0.2163(18) 0.8596(15) 1.0839(9) 0.099(5) Uani 0.621(11) 1 d . U P B 1
H64A H 0.1278 0.8697 1.0872 0.119 Uiso 0.621(11) 1 calc R . P B 1
H64B H 0.2382 0.7964 1.0657 0.119 Uiso 0.621(11) 1 calc R . P B 1
C65 C 0.2475(12) 0.8574(12) 1.1608(8) 0.106(6) Uani 0.621(11) 1 d . U P B 1
H65A H 0.3351 0.8663 1.1556 0.159 Uiso 0.621(11) 1 calc GR . P B 1
H65B H 0.2235 0.7944 1.1908 0.159 Uiso 0.621(11) 1 calc GR . P B 1
H65C H 0.2039 0.9100 1.1851 0.159 Uiso 0.621(11) 1 calc GR . P B 1
C37B C 0.254(3) 0.311(4) 0.925(3) 0.056(6) Uani 0.44(4) 1 d . U P C 2
H37B H 0.1701 0.3263 0.9281 0.067 Uiso 0.44(4) 1 calc R . P C 2
C38B C 0.292(3) 0.272(2) 0.9937(16) 0.055(6) Uani 0.44(4) 1 d . U P C 2
H38B H 0.2352 0.2568 1.0389 0.066 Uiso 0.44(4) 1 calc R . P C 2
C39B C 0.412(3) 0.258(2) 0.9906(19) 0.055(5) Uani 0.44(4) 1 d . U P C 2
H39B H 0.4390 0.2373 1.0358 0.066 Uiso 0.44(4) 1 calc R . P C 2
C40B C 0.498(3) 0.273(3) 0.9266(18) 0.052(5) Uani 0.44(4) 1 d . U P C 2
H40B H 0.5817 0.2600 0.9268 0.063 Uiso 0.44(4) 1 calc R . P C 2
C41B C 0.456(5) 0.308(5) 0.858(2) 0.044(5) Uani 0.44(4) 1 d . U P C 2
H41B H 0.5132 0.3198 0.8129 0.053 Uiso 0.44(4) 1 calc R . P C 2
C63B C 0.248(4) 0.953(5) 1.025(3) 0.096(8) Uani 0.379(11) 1 d . U P B 2
H63C H 0.3148 0.9329 1.0521 0.115 Uiso 0.379(11) 1 calc R . P B 2
H63D H 0.2299 1.0221 1.0298 0.115 Uiso 0.379(11) 1 calc R . P B 2
C64B C 0.151(3) 0.901(2) 1.0583(17) 0.095(7) Uani 0.379(11) 1 d . U P B 2
H64C H 0.1427 0.9024 1.1123 0.114 Uiso 0.379(11) 1 calc R . P B 2
H64D H 0.1695 0.8324 1.0502 0.114 Uiso 0.379(11) 1 calc R . P B 2
C65B C 0.028(2) 0.9253(17) 1.0389(11) 0.095(9) Uani 0.379(11) 1 d . U P B 2
H65D H -0.0170 0.9662 1.0740 0.142 Uiso 0.379(11) 1 calc GR . P B 2
H65E H -0.0168 0.8650 1.0419 0.142 Uiso 0.379(11) 1 calc GR . P B 2
H65F H 0.0389 0.9606 0.9883 0.142 Uiso 0.379(11) 1 calc GR . 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 N1 1.610(4) . ?
S1 N2 1.614(4) . ?
S2 C17 1.752(5) . ?
S2 C20 1.725(4) . ?
S3 C19 1.743(4) . ?
S3 C22 1.729(5) . ?
O1 H1 0.8200 . ?
O1 C15 1.279(6) . ?
O2 C15 1.219(6) . ?
N1 C2 1.351(6) . ?
N2 C1 1.336(6) . ?
N3 C16 1.157(7) . ?
N4 C26 1.419(6) . ?
N4 C30 1.428(6) . ?
N4 C36 1.408(7) . ?
C1 C2 1.455(6) . ?
C1 C6 1.436(7) . ?
C2 C3 1.436(6) . ?
C3 C4 1.347(7) . ?
C3 C7 1.492(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(7) . ?
C6 C17 1.459(6) . ?
C7 C8 1.389(7) . ?
C7 C12 1.377(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(7) . ?
C10 C11 1.382(7) . ?
C10 C13 1.461(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.335(7) . ?
C14 C15 1.502(6) . ?
C14 C16 1.435(8) . ?
C17 C18 1.363(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.417(6) . ?
C19 C20 1.364(7) . ?
C20 C21 1.413(6) . ?
C21 C22 1.376(6) . ?
C21 C29 1.538(7) . ?
C22 C23 1.448(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.401(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(7) . ?
C26 C27 1.394(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(6) . ?
C28 C29 1.546(6) . ?
C29 C42 1.532(7) . ?
C29 C54 1.523(7) . ?
C30 C31 1.383(7) . ?
C30 C35 1.381(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.351(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.46(3) . ?
C36 C41 1.33(5) . ?
C36 C37B 1.31(5) . ?
C36 C41B 1.44(6) . ?
C42 C43 1.381(8) . ?
C42 C47 1.393(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.406(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.371(8) . ?
C45 C46 1.396(8) . ?
C45 C48 1.528(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(7) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.505(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.525(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.497(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.525(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.511(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.390(7) . ?
C54 C59 1.394(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.376(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(8) . ?
C57 C58 1.383(8) . ?
C57 C60 1.509(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(8) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.494(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.476(9) . ?
C62 H62C 0.9700 . ?
C62 H62D 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.50(3) . ?
C62 C63B 1.51(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.38(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.42(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.38(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.35(4) . ?
C41 H41 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.63(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.497(19) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C37B H37B 0.9300 . ?
C37B C38B 1.41(5) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.32(3) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.34(3) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.42(5) . ?
C41B H41B 0.9300 . ?
C63B H63C 0.9700 . ?
C63B H63D 0.9700 . ?
C63B C64B 1.29(5) . ?
C64B H64C 0.9700 . ?
C64B H64D 0.9700 . ?
C64B C65B 1.48(3) . ?
C65B H65D 0.9600 . ?
C65B H65E 0.9600 . ?
C65B H65F 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
N1 S1 N2 101.1(2) . . ?
C20 S2 C17 91.1(2) . . ?
C22 S3 C19 89.7(2) . . ?
C15 O1 H1 109.5 . . ?
C2 N1 S1 107.0(3) . . ?
C1 N2 S1 106.6(3) . . ?
C26 N4 C30 118.9(4) . . ?
C36 N4 C26 118.8(4) . . ?
C36 N4 C30 119.5(4) . . ?
N2 C1 C2 113.4(4) . . ?
N2 C1 C6 125.5(4) . . ?
C6 C1 C2 121.0(4) . . ?
N1 C2 C1 111.9(4) . . ?
N1 C2 C3 126.7(4) . . ?
C3 C2 C1 121.4(5) . . ?
C2 C3 C7 123.0(5) . . ?
C4 C3 C2 114.6(4) . . ?
C4 C3 C7 122.3(4) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.9(5) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.8(5) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C17 123.2(4) . . ?
C5 C6 C1 114.2(4) . . ?
C5 C6 C17 122.6(5) . . ?
C8 C7 C3 120.4(5) . . ?
C12 C7 C3 123.3(4) . . ?
C12 C7 C8 116.3(4) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C13 118.7(4) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C13 124.2(5) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 121.8(5) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C10 C13 H13 113.9 . . ?
C14 C13 C10 132.2(5) . . ?
C14 C13 H13 113.9 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 C16 124.2(4) . . ?
C16 C14 C15 115.5(5) . . ?
O1 C15 C14 113.3(5) . . ?
O2 C15 O1 126.6(4) . . ?
O2 C15 C14 120.1(5) . . ?
N3 C16 C14 177.6(6) . . ?
C6 C17 S2 118.1(4) . . ?
C18 C17 S2 111.7(3) . . ?
C18 C17 C6 130.1(5) . . ?
C17 C18 H18 124.1 . . ?
C17 C18 C19 111.7(4) . . ?
C19 C18 H18 124.1 . . ?
C18 C19 S3 133.7(4) . . ?
C20 C19 S3 112.1(3) . . ?
C20 C19 C18 114.3(4) . . ?
C19 C20 S2 111.2(3) . . ?
C19 C20 C21 113.8(4) . . ?
C21 C20 S2 135.0(4) . . ?
C20 C21 C29 138.5(4) . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 C29 110.7(4) . . ?
C21 C22 S3 113.9(3) . . ?
C21 C22 C23 111.0(4) . . ?
C23 C22 S3 135.1(4) . . ?
C24 C23 C22 132.8(5) . . ?
C24 C23 C28 120.1(4) . . ?
C28 C23 C22 106.9(4) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(5) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 N4 121.8(4) . . ?
C25 C26 C27 119.0(4) . . ?
C27 C26 N4 119.2(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C29 111.9(4) . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 C29 127.3(4) . . ?
C21 C29 C28 99.4(4) . . ?
C42 C29 C21 114.9(4) . . ?
C42 C29 C28 108.5(4) . . ?
C54 C29 C21 107.9(4) . . ?
C54 C29 C28 114.3(4) . . ?
C54 C29 C42 111.5(4) . . ?
C31 C30 N4 121.2(5) . . ?
C35 C30 N4 119.9(5) . . ?
C35 C30 C31 118.9(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(5) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
N4 C36 C37 113.5(13) . . ?
N4 C36 C41B 115.8(16) . . ?
C41 C36 N4 127.7(14) . . ?
C41 C36 C37 118.8(17) . . ?
C37B C36 N4 129.2(18) . . ?
C37B C36 C41B 115(2) . . ?
C43 C42 C29 123.3(5) . . ?
C43 C42 C47 117.6(5) . . ?
C47 C42 C29 119.0(5) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.1(6) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C48 120.1(6) . . ?
C46 C45 C48 121.5(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 H47 118.6 . . ?
C46 C47 C42 122.7(6) . . ?
C46 C47 H47 118.6 . . ?
C45 C48 H48A 107.9 . . ?
C45 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C49 C48 C45 117.6(6) . . ?
C49 C48 H48A 107.9 . . ?
C49 C48 H48B 107.9 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 C50 114.6(6) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C49 115.1(5) . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C50 C51 C52 112.8(5) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.9(5) . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C29 123.4(4) . . ?
C55 C54 C59 117.1(5) . . ?
C59 C54 C29 119.3(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.2(6) . . ?
C57 C56 H56 118.9 . . ?
C56 C57 C60 121.9(6) . . ?
C58 C57 C56 117.2(6) . . ?
C58 C57 C60 120.9(6) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C54 C59 H59 119.2 . . ?
C58 C59 C54 121.6(5) . . ?
C58 C59 H59 119.2 . . ?
C57 C60 H60A 109.0 . . ?
C57 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C61 C60 C57 112.8(6) . . ?
C61 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C60 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 C60 116.0(6) . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62C 106.9 . . ?
C61 C62 H62D 106.9 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.2(10) . . ?
C61 C62 C63B 122(2) . . ?
H62C C62 H62D 106.7 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C63B C62 H62C 106.9 . . ?
C63B C62 H62D 106.9 . . ?
C36 C37 H37 121.1 . . ?
C38 C37 C36 117.8(16) . . ?
C38 C37 H37 121.1 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(17) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(19) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120(2) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 124(2) . . ?
C36 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C62 C63 H63A 108.2 . . ?
C62 C63 H63B 108.2 . . ?
C62 C63 C64 116.3(16) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 C63 110.1(14) . . ?
C65 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C36 C37B H37B 117.4 . . ?
C36 C37B C38B 125(3) . . ?
C38B C37B H37B 117.4 . . ?
C37B C38B H38B 121.4 . . ?
C39B C38B C37B 117(3) . . ?
C39B C38B H38B 121.4 . . ?
C38B C39B H39B 117.8 . . ?
C38B C39B C40B 124(3) . . ?
C40B C39B H39B 117.8 . . ?
C39B C40B H40B 121.5 . . ?
C39B C40B C41B 117(3) . . ?
C41B C40B H40B 121.5 . . ?
C36 C41B H41B 119.5 . . ?
C40B C41B C36 121(2) . . ?
C40B C41B H41B 119.5 . . ?
C62 C63B H63C 108.0 . . ?
C62 C63B H63D 108.0 . . ?
H63C C63B H63D 107.3 . . ?
C64B C63B C62 117(4) . . ?
C64B C63B H63C 108.0 . . ?
C64B C63B H63D 108.0 . . ?
C63B C64B H64C 107.0 . . ?
C63B C64B H64D 107.0 . . ?
C63B C64B C65B 121(4) . . ?
H64C C64B H64D 106.8 . . ?
C65B C64B H64C 107.0 . . ?
C65B C64B H64D 107.0 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 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 N1 C2 C1 0.2(5) . . . . ?
S1 N1 C2 C3 178.2(4) . . . . ?
S1 N2 C1 C2 0.5(6) . . . . ?
S1 N2 C1 C6 179.6(5) . . . . ?
S2 C17 C18 C19 -1.5(5) . . . . ?
S2 C20 C21 C22 -177.0(5) . . . . ?
S2 C20 C21 C29 10.0(11) . . . . ?
S3 C19 C20 S2 177.9(3) . . . . ?
S3 C19 C20 C21 0.1(6) . . . . ?
S3 C22 C23 C24 9.6(10) . . . . ?
S3 C22 C23 C28 -175.0(4) . . . . ?
N1 S1 N2 C1 -0.3(4) . . . . ?
N1 C2 C3 C4 178.7(5) . . . . ?
N1 C2 C3 C7 0.8(8) . . . . ?
N2 S1 N1 C2 0.1(4) . . . . ?
N2 C1 C2 N1 -0.5(7) . . . . ?
N2 C1 C2 C3 -178.6(5) . . . . ?
N2 C1 C6 C5 -179.4(5) . . . . ?
N2 C1 C6 C17 0.3(9) . . . . ?
N4 C26 C27 C28 173.9(5) . . . . ?
N4 C30 C31 C32 179.2(5) . . . . ?
N4 C30 C35 C34 -179.6(5) . . . . ?
N4 C36 C37 C38 -178.9(19) . . . . ?
N4 C36 C41 C40 179(2) . . . . ?
N4 C36 C37B C38B 179(2) . . . . ?
N4 C36 C41B C40B 179(3) . . . . ?
C1 C2 C3 C4 -3.4(7) . . . . ?
C1 C2 C3 C7 178.7(5) . . . . ?
C1 C6 C17 S2 179.5(4) . . . . ?
C1 C6 C17 C18 -1.8(9) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
C2 C1 C6 C17 179.4(5) . . . . ?
C2 C3 C4 C5 3.1(9) . . . . ?
C2 C3 C7 C8 -175.6(5) . . . . ?
C2 C3 C7 C12 2.9(8) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C3 C7 C8 C9 179.4(5) . . . . ?
C3 C7 C12 C11 -178.8(5) . . . . ?
C4 C3 C7 C8 6.7(8) . . . . ?
C4 C3 C7 C12 -174.8(6) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C4 C5 C6 C17 -179.8(5) . . . . ?
C5 C6 C17 S2 -0.8(7) . . . . ?
C5 C6 C17 C18 177.9(5) . . . . ?
C6 C1 C2 N1 -179.6(5) . . . . ?
C6 C1 C2 C3 2.2(8) . . . . ?
C6 C17 C18 C19 179.7(5) . . . . ?
C7 C3 C4 C5 -179.0(5) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C7 C12 C11 -0.2(9) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C8 C9 C10 C13 -178.4(5) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C9 C10 C13 C14 -179.9(6) . . . . ?
C10 C11 C12 C7 -0.1(9) . . . . ?
C10 C13 C14 C15 -179.4(5) . . . . ?
C10 C13 C14 C16 1.2(10) . . . . ?
C11 C10 C13 C14 1.1(9) . . . . ?
C12 C7 C8 C9 0.8(9) . . . . ?
C13 C10 C11 C12 178.9(5) . . . . ?
C13 C14 C15 O1 -179.4(5) . . . . ?
C13 C14 C15 O2 1.5(8) . . . . ?
C16 C14 C15 O1 0.0(7) . . . . ?
C16 C14 C15 O2 -179.0(5) . . . . ?
C17 S2 C20 C19 0.5(4) . . . . ?
C17 S2 C20 C21 177.7(6) . . . . ?
C17 C18 C19 S3 -177.2(4) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C18 C19 C20 S2 -1.5(6) . . . . ?
C18 C19 C20 C21 -179.3(5) . . . . ?
C19 S3 C22 C21 0.3(4) . . . . ?
C19 S3 C22 C23 178.8(6) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C20 C21 C29 -172.9(6) . . . . ?
C20 S2 C17 C6 179.6(4) . . . . ?
C20 S2 C17 C18 0.6(4) . . . . ?
C20 C21 C22 S3 -0.3(6) . . . . ?
C20 C21 C22 C23 -179.2(5) . . . . ?
C20 C21 C29 C28 175.9(6) . . . . ?
C20 C21 C29 C42 -68.6(8) . . . . ?
C20 C21 C29 C54 56.4(8) . . . . ?
C21 C22 C23 C24 -171.8(6) . . . . ?
C21 C22 C23 C28 3.6(6) . . . . ?
C21 C29 C42 C43 -15.0(7) . . . . ?
C21 C29 C42 C47 168.2(4) . . . . ?
C21 C29 C54 C55 97.4(5) . . . . ?
C21 C29 C54 C59 -78.8(5) . . . . ?
C22 S3 C19 C18 179.0(5) . . . . ?
C22 S3 C19 C20 -0.2(4) . . . . ?
C22 C21 C29 C28 2.9(5) . . . . ?
C22 C21 C29 C42 118.4(5) . . . . ?
C22 C21 C29 C54 -116.6(5) . . . . ?
C22 C23 C24 C25 174.8(6) . . . . ?
C22 C23 C28 C27 -176.8(5) . . . . ?
C22 C23 C28 C29 -1.6(6) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C23 C28 C29 C21 -0.6(6) . . . . ?
C23 C28 C29 C42 -121.0(5) . . . . ?
C23 C28 C29 C54 113.9(5) . . . . ?
C24 C23 C28 C27 -0.7(8) . . . . ?
C24 C23 C28 C29 174.5(5) . . . . ?
C24 C25 C26 N4 -174.6(5) . . . . ?
C24 C25 C26 C27 3.4(8) . . . . ?
C25 C26 C27 C28 -4.1(8) . . . . ?
C26 N4 C30 C31 -50.1(8) . . . . ?
C26 N4 C30 C35 129.7(6) . . . . ?
C26 N4 C36 C37 148.2(17) . . . . ?
C26 N4 C36 C41 -32(3) . . . . ?
C26 N4 C36 C37B 143(3) . . . . ?
C26 N4 C36 C41B -34(3) . . . . ?
C26 C27 C28 C23 2.9(8) . . . . ?
C26 C27 C28 C29 -171.5(5) . . . . ?
C27 C28 C29 C21 174.1(5) . . . . ?
C27 C28 C29 C42 53.8(7) . . . . ?
C27 C28 C29 C54 -71.3(7) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C28 C29 C42 C43 95.2(6) . . . . ?
C28 C29 C42 C47 -81.7(6) . . . . ?
C28 C29 C54 C55 -12.1(7) . . . . ?
C28 C29 C54 C59 171.8(4) . . . . ?
C29 C21 C22 S3 174.8(4) . . . . ?
C29 C21 C22 C23 -4.2(6) . . . . ?
C29 C42 C43 C44 -177.2(5) . . . . ?
C29 C42 C47 C46 177.5(5) . . . . ?
C29 C54 C55 C56 -175.1(5) . . . . ?
C29 C54 C59 C58 176.5(5) . . . . ?
C30 N4 C26 C25 -22.8(8) . . . . ?
C30 N4 C26 C27 159.3(5) . . . . ?
C30 N4 C36 C37 -50.9(17) . . . . ?
C30 N4 C36 C41 129(3) . . . . ?
C30 N4 C36 C37B -56(3) . . . . ?
C30 N4 C36 C41B 127(3) . . . . ?
C30 C31 C32 C33 -0.3(10) . . . . ?
C31 C30 C35 C34 0.2(9) . . . . ?
C31 C32 C33 C34 1.6(11) . . . . ?
C32 C33 C34 C35 -2.0(11) . . . . ?
C33 C34 C35 C30 1.1(10) . . . . ?
C35 C30 C31 C32 -0.6(9) . . . . ?
C36 N4 C26 C25 138.3(6) . . . . ?
C36 N4 C26 C27 -39.7(8) . . . . ?
C36 N4 C30 C31 149.0(6) . . . . ?
C36 N4 C30 C35 -31.2(8) . . . . ?
C36 C37 C38 C39 -1(4) . . . . ?
C36 C37B C38B C39B 6(6) . . . . ?
C42 C29 C54 C55 -135.5(5) . . . . ?
C42 C29 C54 C59 48.3(6) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C43 C42 C47 C46 0.4(8) . . . . ?
C43 C44 C45 C46 0.4(9) . . . . ?
C43 C44 C45 C48 -178.1(5) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C44 C45 C48 C49 176.8(5) . . . . ?
C45 C46 C47 C42 -0.1(8) . . . . ?
C45 C48 C49 C50 -168.6(5) . . . . ?
C46 C45 C48 C49 -1.6(8) . . . . ?
C47 C42 C43 C44 -0.3(8) . . . . ?
C48 C45 C46 C47 178.2(5) . . . . ?
C48 C49 C50 C51 -63.1(8) . . . . ?
C49 C50 C51 C52 -178.9(6) . . . . ?
C50 C51 C52 C53 179.1(6) . . . . ?
C54 C29 C42 C43 -138.1(5) . . . . ?
C54 C29 C42 C47 45.0(6) . . . . ?
C54 C55 C56 C57 -0.7(9) . . . . ?
C55 C54 C59 C58 0.1(8) . . . . ?
C55 C56 C57 C58 -0.9(9) . . . . ?
C55 C56 C57 C60 179.4(6) . . . . ?
C56 C57 C58 C59 2.2(9) . . . . ?
C56 C57 C60 C61 111.9(7) . . . . ?
C57 C58 C59 C54 -1.8(8) . . . . ?
C57 C60 C61 C62 -61.6(9) . . . . ?
C58 C57 C60 C61 -67.8(8) . . . . ?
C59 C54 C55 C56 1.1(8) . . . . ?
C60 C57 C58 C59 -178.1(6) . . . . ?
C60 C61 C62 C63 172.7(16) . . . . ?
C60 C61 C62 C63B -171(3) . . . . ?
C61 C62 C63 C64 -167.5(15) . . . . ?
C61 C62 C63B C64B 167(4) . . . . ?
C62 C63 C64 C65 165(2) . . . . ?
C62 C63B C64B C65B -69(6) . . . . ?
C37 C36 C41 C40 -2(5) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 C41 -1(4) . . . . ?
C39 C40 C41 C36 1(5) . . . . ?
C41 C36 C37 C38 2(4) . . . . ?
C37B C36 C41B C40B 2(6) . . . . ?
C37B C38B C39B C40B -4(4) . . . . ?
C38B C39B C40B C41B 2(4) . . . . ?
C39B C40B C41B C36 -1(5) . . . . ?
C41B C36 C37B C38B -4(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-12-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.798
####################################################################### 
# 
# 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_rk1
_audit_block_doi                 10.5517/ccdc.csd.cc265c0s
_database_code_depnum_ccdc_archive 'CCDC 2030934'
loop_
_audit_author_name
_audit_author_address
'Jacques PECAUT'
;CEA
France
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H40 N4 O2 S2, C H4 O'
_chemical_formula_sum            'C47 H44 N4 O3 S2'
_chemical_formula_weight         776.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S2 O2 C20 H20'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8890(4)
_cell_length_b                   11.1928(4)
_cell_length_c                   21.2986(9)
_cell_angle_alpha                103.005(4)
_cell_angle_beta                 98.248(4)
_cell_angle_gamma                101.816(4)
_cell_volume                     1980.65(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.5180
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.994
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.047
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00   -6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega -104.00  -32.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  178.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00   -1.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  -37.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801   77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega  -57.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801   77.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 10 omega  -49.00   16.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801   57.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega -102.00  -16.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  156.0000   67.0000 86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0265338000
_diffrn_orient_matrix_UB_12      -0.0605473000
_diffrn_orient_matrix_UB_13      -0.0227078000
_diffrn_orient_matrix_UB_21      -0.0122590000
_diffrn_orient_matrix_UB_22      0.0288771000
_diffrn_orient_matrix_UB_23      -0.0260938000
_diffrn_orient_matrix_UB_31      0.0778773000
_diffrn_orient_matrix_UB_32      0.0015355000
_diffrn_orient_matrix_UB_33      -0.0044415000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8656
_reflns_number_total             12068
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.042
_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)+(0.0453P)²+1.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C43 \\sim C43B \\sim C44B \\sim C44 \\sim C45B \\sim C45 \\sim C46B \\sim C46:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C43B) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45B) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C46) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=
 Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D), C43(H43A,H43B), C43B(H43C,H43D), C44(H44A,
 H44B), C44B(H44C,H44D), C45(H45A,H45B), C45B(H45C,H45D)
4.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C46B(H46D,H46E,H46F)
;
_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 0.34367(5) 0.18005(4) 0.72809(2) 0.02552(11) Uani 1 1 d . . . . .
S2 S 0.83848(5) 0.65334(4) 0.71977(2) 0.02061(10) Uani 1 1 d . . . . .
O1 O -0.73761(15) 0.29310(13) 0.45322(7) 0.0288(3) Uani 1 1 d . . . . .
O2 O -0.83079(15) 0.11728(13) 0.48431(7) 0.0275(3) Uani 1 1 d . . . . .
H2 H -0.921(3) 0.119(3) 0.4619(14) 0.061(9) Uiso 1 1 d . . . . .
N3 N -0.57454(18) 0.03291(16) 0.57667(8) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.21676(16) 0.21936(13) 0.68008(7) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.50099(16) 0.28354(14) 0.73052(8) 0.0227(3) Uani 1 1 d . . . . .
N4 N 1.56971(19) 1.01573(17) 0.82772(8) 0.0354(4) Uani 1 1 d . . . . .
C1 C -0.7188(2) 0.21394(17) 0.48169(9) 0.0213(3) Uani 1 1 d . . . . .
C2 C -0.56225(19) 0.21174(16) 0.51790(8) 0.0188(3) Uani 1 1 d . . . . .
C3 C -0.56306(18) 0.11302(16) 0.55076(9) 0.0200(3) Uani 1 1 d . . . . .
C4 C -0.4341(2) 0.30195(16) 0.51942(9) 0.0197(3) Uani 1 1 d . . . . .
H4 H -0.457(2) 0.3638(19) 0.4995(10) 0.020(5) Uiso 1 1 d . . . . .
C5 C -0.26933(19) 0.31790(16) 0.54668(8) 0.0184(3) Uani 1 1 d . . . . .
C6 C -0.20496(19) 0.22113(16) 0.56160(9) 0.0201(3) Uani 1 1 d . . . . .
H6 H -0.269(2) 0.1380(19) 0.5531(10) 0.024(5) Uiso 1 1 d . . . . .
C7 C -0.04574(19) 0.24252(16) 0.58541(9) 0.0199(3) Uani 1 1 d . . . . .
H7 H -0.005(2) 0.1768(19) 0.5939(10) 0.020(5) Uiso 1 1 d . . . . .
C8 C 0.05582(18) 0.36262(15) 0.59655(8) 0.0170(3) Uani 1 1 d . . . . .
C9 C -0.0100(2) 0.45936(16) 0.58223(9) 0.0220(4) Uani 1 1 d . . . . .
H9 H 0.056(2) 0.5438(19) 0.5898(10) 0.024(5) Uiso 1 1 d . . . . .
C10 C -0.1681(2) 0.43763(17) 0.55707(9) 0.0214(4) Uani 1 1 d . . . . .
H10 H -0.206(2) 0.504(2) 0.5481(10) 0.024(5) Uiso 1 1 d . . . . .
C11 C 0.22647(18) 0.38928(15) 0.62249(8) 0.0167(3) Uani 1 1 d . . . . .
C12 C 0.33198(19) 0.48893(16) 0.61176(8) 0.0187(3) Uani 1 1 d . . . . .
H12 H 0.295(2) 0.537(2) 0.5831(10) 0.027(5) Uiso 1 1 d . . . . .
C13 C 0.49464(19) 0.52416(16) 0.63939(8) 0.0196(3) Uani 1 1 d . . . . .
H13 H 0.559(2) 0.5938(18) 0.6289(9) 0.018(5) Uiso 1 1 d . . . . .
C14 C 0.56346(18) 0.46235(16) 0.68024(8) 0.0183(3) Uani 1 1 d . . . . .
C15 C 0.45954(18) 0.35659(16) 0.69178(8) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.29462(18) 0.32003(15) 0.66272(8) 0.0169(3) Uani 1 1 d . . . . .
C17 C 0.72984(19) 0.50078(16) 0.71091(8) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.8215(2) 0.43184(17) 0.73633(9) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.786(2) 0.346(2) 0.7366(10) 0.025(5) Uiso 1 1 d . . . . .
C19 C 0.97986(19) 0.50045(17) 0.76382(9) 0.0220(4) Uani 1 1 d . . . . .
C20 C 1.00621(18) 0.62285(16) 0.75841(8) 0.0197(3) Uani 1 1 d . . . . .
C21 C 1.15326(19) 0.72383(17) 0.77920(8) 0.0203(3) Uani 1 1 d . . . . .
C22 C 1.2904(2) 0.70132(18) 0.75999(9) 0.0254(4) Uani 1 1 d . . . . .
H22 H 1.290(2) 0.616(2) 0.7330(11) 0.031(6) Uiso 1 1 d . . . . .
C23 C 1.4284(2) 0.79600(19) 0.77673(10) 0.0266(4) Uani 1 1 d . . . . .
H23 H 1.523(3) 0.777(2) 0.7626(11) 0.032(6) Uiso 1 1 d . . . . .
C24 C 1.4320(2) 0.91737(18) 0.81281(9) 0.0248(4) Uani 1 1 d . . . . .
C25 C 1.2962(2) 0.94082(18) 0.83335(9) 0.0251(4) Uani 1 1 d . . . . .
H25 H 1.294(3) 1.023(2) 0.8593(11) 0.032(6) Uiso 1 1 d . . . . .
C26 C 1.1589(2) 0.84454(18) 0.81662(9) 0.0235(4) Uani 1 1 d . . . . .
H26 H 1.069(2) 0.8646(19) 0.8301(10) 0.026(5) Uiso 1 1 d . . . . .
C27 C 1.6769(2) 1.01603(17) 0.78422(9) 0.0237(4) Uani 1 1 d . . . . .
C28 C 1.6219(2) 0.98685(19) 0.71660(10) 0.0272(4) Uani 1 1 d . . . . .
H28 H 1.509(3) 0.968(2) 0.6993(11) 0.038(6) Uiso 1 1 d . . . . .
C29 C 1.7262(2) 0.9880(2) 0.67434(10) 0.0297(4) Uani 1 1 d . . . . .
H29 H 1.687(3) 0.972(2) 0.6280(13) 0.046(7) Uiso 1 1 d . . . . .
C30 C 1.8861(2) 1.01940(19) 0.69847(11) 0.0320(4) Uani 1 1 d . . . . .
H30 H 1.954(3) 1.021(2) 0.6696(12) 0.040(6) Uiso 1 1 d . . . . .
C31 C 1.9404(2) 1.0485(2) 0.76513(11) 0.0339(5) Uani 1 1 d . . . . .
H31 H 2.047(3) 1.066(2) 0.7828(12) 0.043(7) Uiso 1 1 d . . . . .
C32 C 1.8376(2) 1.0469(2) 0.80853(11) 0.0301(4) Uani 1 1 d . . . . .
H32 H 1.874(3) 1.063(2) 0.8533(12) 0.034(6) Uiso 1 1 d . . . . .
C33 C 1.60830(19) 1.11084(17) 0.88855(9) 0.0230(4) Uani 1 1 d . . . . .
C34 C 1.6160(2) 1.0782(2) 0.94754(10) 0.0319(4) Uani 1 1 d . . . . .
H34 H 1.599(3) 0.994(2) 0.9464(12) 0.042(7) Uiso 1 1 d . . . . .
C35 C 1.6558(3) 1.1717(3) 1.00626(11) 0.0444(6) Uani 1 1 d . . . . .
H35 H 1.664(3) 1.150(3) 1.0469(15) 0.064(9) Uiso 1 1 d . . . . .
C36 C 1.6878(3) 1.2972(3) 1.00620(12) 0.0478(7) Uani 1 1 d . . . . .
H36 H 1.718(4) 1.364(3) 1.0462(16) 0.074(9) Uiso 1 1 d . . . . .
C37 C 1.6805(3) 1.3299(2) 0.94807(14) 0.0451(6) Uani 1 1 d . . . . .
H37 H 1.704(3) 1.417(3) 0.9458(13) 0.057(8) Uiso 1 1 d . . . . .
C38 C 1.6404(2) 1.2372(2) 0.88877(11) 0.0324(5) Uani 1 1 d . . . . .
H38 H 1.635(3) 1.258(2) 0.8491(13) 0.043(7) Uiso 1 1 d . . . . .
C39 C 1.0958(2) 0.4435(2) 0.79824(10) 0.0274(4) Uani 1 1 d . . . . .
H39A H 1.108(3) 0.369(2) 0.7672(11) 0.035(6) Uiso 1 1 d . . . . .
H39B H 1.196(3) 0.503(2) 0.8116(11) 0.031(6) Uiso 1 1 d . . . . .
C40 C 1.0470(2) 0.4072(2) 0.85864(10) 0.0274(4) Uani 1 1 d . . . . .
H40A H 1.035(3) 0.482(2) 0.8899(11) 0.035(6) Uiso 1 1 d . . . . .
H40B H 0.940(3) 0.347(2) 0.8449(11) 0.038(6) Uiso 1 1 d . . . . .
C41 C 1.1602(2) 0.3456(2) 0.89287(10) 0.0300(4) Uani 1 1 d . . . . .
H41A H 1.266(3) 0.402(2) 0.9035(11) 0.030(6) Uiso 1 1 d . . . . .
H41B H 1.171(3) 0.271(2) 0.8621(13) 0.047(7) Uiso 1 1 d . . . . .
C42 C 1.1118(3) 0.3114(2) 0.95359(10) 0.0347(5) Uani 1 1 d . . . . .
H42A H 1.116016 0.390080 0.986962 0.042 Uiso 0.816(5) 1 calc R . P A 1
H42B H 1.001921 0.260361 0.941490 0.042 Uiso 0.816(5) 1 calc R . P A 1
H42C H 0.996208 0.280861 0.944581 0.042 Uiso 0.184(5) 1 calc R . P A 2
H42D H 1.141204 0.389205 0.990290 0.042 Uiso 0.184(5) 1 calc R . P A 2
C43 C 1.2143(8) 0.2378(6) 0.9837(4) 0.0609(11) Uani 0.816(5) 1 d . U P A 1
H43A H 1.325558 0.283712 0.990391 0.073 Uiso 0.816(5) 1 calc R . P A 1
H43B H 1.199548 0.154368 0.952306 0.073 Uiso 0.816(5) 1 calc R . P A 1
C43B C 1.185(4) 0.209(3) 0.9764(19) 0.061(2) Uani 0.184(5) 1 d . U P A 2
H43C H 1.163342 0.134696 0.938214 0.074 Uiso 0.184(5) 1 calc R . P A 2
H43D H 1.299790 0.243350 0.988721 0.074 Uiso 0.184(5) 1 calc R . P A 2
C44 C 1.1797(6) 0.2171(5) 1.0498(2) 0.0658(10) Uani 0.816(5) 1 d . U P A 1
H44A H 1.065449 0.182848 1.044537 0.079 Uiso 0.816(5) 1 calc R . P A 1
H44B H 1.232505 0.152575 1.060813 0.079 Uiso 0.816(5) 1 calc R . P A 1
C44B C 1.131(3) 0.165(2) 1.0321(10) 0.0660(19) Uani 0.184(5) 1 d . U P A 2
H44C H 1.016362 0.127729 1.021809 0.079 Uiso 0.184(5) 1 calc R . P A 2
H44D H 1.185845 0.102034 1.043523 0.079 Uiso 0.184(5) 1 calc R . P A 2
C45 C 1.2305(6) 0.3321(5) 1.1056(2) 0.0652(10) Uani 0.816(5) 1 d . U P A 1
H45A H 1.199886 0.309192 1.145100 0.078 Uiso 0.816(5) 1 calc R . P A 1
H45B H 1.171946 0.394164 1.095703 0.078 Uiso 0.816(5) 1 calc R . P A 1
C45B C 1.169(3) 0.271(2) 1.0803(12) 0.0694(19) Uani 0.184(5) 1 d . U P A 2
H45C H 1.096275 0.266056 1.111185 0.083 Uiso 0.184(5) 1 calc R . P A 2
H45D H 1.162123 0.344047 1.062044 0.083 Uiso 0.184(5) 1 calc R . P A 2
C46 C 1.4009(5) 0.3953(5) 1.1222(2) 0.0753(13) Uani 0.816(5) 1 d . U P A 1
H46A H 1.424703 0.459735 1.164246 0.113 Uiso 0.816(5) 1 calc GR . P A 1
H46B H 1.428661 0.435422 1.087595 0.113 Uiso 0.816(5) 1 calc GR . P A 1
H46C H 1.461587 0.332312 1.125542 0.113 Uiso 0.816(5) 1 calc GR . P A 1
C46B C 1.329(2) 0.288(2) 1.1148(9) 0.067(3) Uani 0.184(5) 1 d . U P A 2
H46D H 1.327069 0.269267 1.157572 0.100 Uiso 0.184(5) 1 calc GR . P A 2
H46E H 1.388562 0.374875 1.121285 0.100 Uiso 0.184(5) 1 calc GR . P A 2
H46F H 1.379490 0.229443 1.088592 0.100 Uiso 0.184(5) 1 calc GR . P A 2
O51 O 1.10447(16) 0.90714(15) 0.58590(7) 0.0332(3) Uani 1 1 d . . . . .
H51 H 1.187(3) 0.944(3) 0.5776(14) 0.058(8) Uiso 1 1 d . . . . .
C51 C 1.1411(3) 0.8248(2) 0.62455(15) 0.0431(6) Uani 1 1 d . . . . .
H51A H 1.040(3) 0.775(2) 0.6282(12) 0.048(7) Uiso 1 1 d . . . . .
H51B H 1.200(3) 0.774(3) 0.6022(15) 0.065(9) Uiso 1 1 d . . . . .
H51C H 1.204(4) 0.874(3) 0.6694(18) 0.093(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.6082(15) . ?
S1 N2 1.6090(15) . ?
S2 C17 1.7354(17) . ?
S2 C20 1.7320(18) . ?
O1 C1 1.206(2) . ?
O2 H2 0.88(3) . ?
O2 C1 1.329(2) . ?
N3 C3 1.149(2) . ?
N1 C16 1.352(2) . ?
N2 C15 1.351(2) . ?
N4 C24 1.411(2) . ?
N4 C27 1.421(2) . ?
N4 C33 1.425(2) . ?
C1 C2 1.499(2) . ?
C2 C3 1.434(2) . ?
C2 C4 1.349(2) . ?
C4 H4 0.93(2) . ?
C4 C5 1.455(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.403(2) . ?
C6 H6 0.95(2) . ?
C6 C7 1.385(2) . ?
C7 H7 0.93(2) . ?
C7 C8 1.406(2) . ?
C8 C9 1.402(2) . ?
C8 C11 1.482(2) . ?
C9 H9 0.97(2) . ?
C9 C10 1.381(2) . ?
C10 H10 0.92(2) . ?
C11 C12 1.387(2) . ?
C11 C16 1.430(2) . ?
C12 H12 0.97(2) . ?
C12 C13 1.418(2) . ?
C13 H13 0.957(19) . ?
C13 C14 1.379(2) . ?
C14 C15 1.436(2) . ?
C14 C17 1.461(2) . ?
C15 C16 1.442(2) . ?
C17 C18 1.368(3) . ?
C18 H18 0.95(2) . ?
C18 C19 1.426(2) . ?
C19 C20 1.376(2) . ?
C19 C39 1.507(3) . ?
C20 C21 1.478(2) . ?
C21 C22 1.392(3) . ?
C21 C26 1.393(3) . ?
C22 H22 1.00(2) . ?
C22 C23 1.388(2) . ?
C23 H23 0.98(2) . ?
C23 C24 1.394(3) . ?
C24 C25 1.396(3) . ?
C25 H25 0.97(2) . ?
C25 C26 1.393(2) . ?
C26 H26 0.94(2) . ?
C27 C28 1.393(3) . ?
C27 C32 1.391(2) . ?
C28 H28 0.98(2) . ?
C28 C29 1.382(3) . ?
C29 H29 0.96(3) . ?
C29 C30 1.382(3) . ?
C30 H30 0.92(2) . ?
C30 C31 1.373(3) . ?
C31 H31 0.93(2) . ?
C31 C32 1.390(3) . ?
C32 H32 0.93(2) . ?
C33 C34 1.381(3) . ?
C33 C38 1.383(3) . ?
C34 H34 0.91(2) . ?
C34 C35 1.384(3) . ?
C35 H35 0.95(3) . ?
C35 C36 1.375(4) . ?
C36 H36 0.96(3) . ?
C36 C37 1.364(4) . ?
C37 H37 0.96(3) . ?
C37 C38 1.389(3) . ?
C38 H38 0.92(2) . ?
C39 H39A 0.97(2) . ?
C39 H39B 0.96(2) . ?
C39 C40 1.527(3) . ?
C40 H40A 0.98(2) . ?
C40 H40B 1.01(2) . ?
C40 C41 1.523(3) . ?
C41 H41A 0.98(2) . ?
C41 H41B 0.97(3) . ?
C41 C42 1.523(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.515(7) . ?
C42 C43B 1.56(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.541(9) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.49(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.481(6) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.33(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.488(6) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.46(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
O51 H51 0.83(3) . ?
O51 C51 1.421(3) . ?
C51 H51A 0.98(3) . ?
C51 H51B 0.95(3) . ?
C51 H51C 1.01(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2 101.24(8) . . ?
C20 S2 C17 91.95(8) . . ?
C1 O2 H2 110.0(19) . . ?
C16 N1 S1 106.81(11) . . ?
C15 N2 S1 106.46(11) . . ?
C24 N4 C27 120.20(15) . . ?
C24 N4 C33 120.45(15) . . ?
C27 N4 C33 119.21(14) . . ?
O1 C1 O2 125.33(16) . . ?
O1 C1 C2 123.32(16) . . ?
O2 C1 C2 111.35(15) . . ?
C3 C2 C1 115.59(14) . . ?
C4 C2 C1 119.48(16) . . ?
C4 C2 C3 124.90(15) . . ?
N3 C3 C2 175.34(18) . . ?
C2 C4 H4 113.1(12) . . ?
C2 C4 C5 130.98(16) . . ?
C5 C4 H4 116.0(12) . . ?
C6 C5 C4 124.31(15) . . ?
C6 C5 C10 118.10(15) . . ?
C10 C5 C4 117.57(15) . . ?
C5 C6 H6 120.2(12) . . ?
C7 C6 C5 120.99(15) . . ?
C7 C6 H6 118.7(12) . . ?
C6 C7 H7 119.9(12) . . ?
C6 C7 C8 121.11(16) . . ?
C8 C7 H7 119.0(12) . . ?
C7 C8 C11 122.62(15) . . ?
C9 C8 C7 117.50(15) . . ?
C9 C8 C11 119.89(14) . . ?
C8 C9 H9 120.1(12) . . ?
C10 C9 C8 121.53(16) . . ?
C10 C9 H9 118.4(12) . . ?
C5 C10 H10 120.7(13) . . ?
C9 C10 C5 120.74(16) . . ?
C9 C10 H10 118.5(13) . . ?
C12 C11 C8 121.63(15) . . ?
C12 C11 C16 114.81(14) . . ?
C16 C11 C8 123.49(14) . . ?
C11 C12 H12 119.4(12) . . ?
C11 C12 C13 123.88(16) . . ?
C13 C12 H12 116.7(12) . . ?
C12 C13 H13 118.0(11) . . ?
C14 C13 C12 122.88(15) . . ?
C14 C13 H13 119.1(11) . . ?
C13 C14 C15 115.38(14) . . ?
C13 C14 C17 123.32(15) . . ?
C15 C14 C17 121.29(15) . . ?
N2 C15 C14 125.49(15) . . ?
N2 C15 C16 113.04(14) . . ?
C14 C15 C16 121.46(15) . . ?
N1 C16 C11 125.99(14) . . ?
N1 C16 C15 112.44(15) . . ?
C11 C16 C15 121.53(14) . . ?
C14 C17 S2 120.42(13) . . ?
C18 C17 S2 110.55(12) . . ?
C18 C17 C14 129.03(15) . . ?
C17 C18 H18 124.9(13) . . ?
C17 C18 C19 114.09(16) . . ?
C19 C18 H18 121.0(12) . . ?
C18 C19 C39 121.90(16) . . ?
C20 C19 C18 111.71(16) . . ?
C20 C19 C39 126.25(15) . . ?
C19 C20 S2 111.69(12) . . ?
C19 C20 C21 129.08(16) . . ?
C21 C20 S2 119.21(13) . . ?
C22 C21 C20 120.38(16) . . ?
C22 C21 C26 117.86(15) . . ?
C26 C21 C20 121.73(16) . . ?
C21 C22 H22 119.9(13) . . ?
C23 C22 C21 121.46(18) . . ?
C23 C22 H22 118.7(13) . . ?
C22 C23 H23 119.5(13) . . ?
C22 C23 C24 120.28(17) . . ?
C24 C23 H23 120.3(13) . . ?
C23 C24 N4 120.82(17) . . ?
C23 C24 C25 118.91(16) . . ?
C25 C24 N4 120.27(17) . . ?
C24 C25 H25 121.6(13) . . ?
C26 C25 C24 120.11(18) . . ?
C26 C25 H25 118.3(13) . . ?
C21 C26 C25 121.35(17) . . ?
C21 C26 H26 120.9(13) . . ?
C25 C26 H26 117.7(13) . . ?
C28 C27 N4 120.22(16) . . ?
C32 C27 N4 120.57(17) . . ?
C32 C27 C28 119.21(17) . . ?
C27 C28 H28 119.5(14) . . ?
C29 C28 C27 120.22(18) . . ?
C29 C28 H28 120.3(14) . . ?
C28 C29 H29 119.5(15) . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.8(15) . . ?
C29 C30 H30 119.5(15) . . ?
C31 C30 C29 119.17(19) . . ?
C31 C30 H30 121.3(15) . . ?
C30 C31 H31 121.1(15) . . ?
C30 C31 C32 121.21(19) . . ?
C32 C31 H31 117.6(15) . . ?
C27 C32 H32 119.4(14) . . ?
C31 C32 C27 119.56(19) . . ?
C31 C32 H32 121.0(14) . . ?
C34 C33 N4 120.66(18) . . ?
C34 C33 C38 119.49(18) . . ?
C38 C33 N4 119.85(18) . . ?
C33 C34 H34 118.1(16) . . ?
C33 C34 C35 120.0(2) . . ?
C35 C34 H34 121.9(16) . . ?
C34 C35 H35 120.2(18) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.5(18) . . ?
C35 C36 H36 122.0(19) . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 118.0(19) . . ?
C36 C37 H37 122.6(17) . . ?
C36 C37 C38 120.5(2) . . ?
C38 C37 H37 116.9(17) . . ?
C33 C38 C37 119.9(2) . . ?
C33 C38 H38 118.6(16) . . ?
C37 C38 H38 121.6(16) . . ?
C19 C39 H39A 108.7(13) . . ?
C19 C39 H39B 109.4(13) . . ?
C19 C39 C40 112.74(16) . . ?
H39A C39 H39B 107.2(18) . . ?
C40 C39 H39A 109.9(13) . . ?
C40 C39 H39B 108.7(13) . . ?
C39 C40 H40A 109.9(13) . . ?
C39 C40 H40B 108.8(13) . . ?
H40A C40 H40B 105.5(18) . . ?
C41 C40 C39 113.52(17) . . ?
C41 C40 H40A 109.8(13) . . ?
C41 C40 H40B 109.0(13) . . ?
C40 C41 H41A 108.8(13) . . ?
C40 C41 H41B 109.9(15) . . ?
H41A C41 H41B 102.8(19) . . ?
C42 C41 C40 113.21(18) . . ?
C42 C41 H41A 111.5(13) . . ?
C42 C41 H41B 110.0(15) . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C41 C42 H42C 108.4 . . ?
C41 C42 H42D 108.4 . . ?
C41 C42 C43B 115.6(15) . . ?
H42A C42 H42B 107.7 . . ?
H42C C42 H42D 107.5 . . ?
C43 C42 C41 113.4(3) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C43B C42 H42C 108.4 . . ?
C43B C42 H42D 108.4 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C42 C43 C44 113.8(5) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43B H43C 107.9 . . ?
C42 C43B H43D 107.9 . . ?
H43C C43B H43D 107.2 . . ?
C44B C43B C42 118(2) . . ?
C44B C43B H43C 107.9 . . ?
C44B C43B H43D 107.9 . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.7(4) . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C43B C44B H44C 111.3 . . ?
C43B C44B H44D 111.3 . . ?
H44C C44B H44D 109.2 . . ?
C45B C44B C43B 103(2) . . ?
C45B C44B H44C 111.3 . . ?
C45B C44B H44D 111.3 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
C44 C45 C46 116.2(4) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C44B C45B H45C 110.0 . . ?
C44B C45B H45D 110.0 . . ?
C44B C45B C46B 109(2) . . ?
H45C C45B H45D 108.4 . . ?
C46B C45B H45C 110.0 . . ?
C46B C45B H45D 110.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C51 O51 H51 108.3(19) . . ?
O51 C51 H51A 105.4(15) . . ?
O51 C51 H51B 107.5(18) . . ?
O51 C51 H51C 111(2) . . ?
H51A C51 H51B 113(2) . . ?
H51A C51 H51C 111(2) . . ?
H51B C51 H51C 110(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O51 0.88(3) 1.73(3) 2.5940(19) 170(3) 2_566
O51 H51 N3 0.83(3) 2.15(3) 2.967(2) 167(3) 1_765

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0390 -0.0000 1.0000 0.0000 -0.0605 0.0289 0.0015
0 0 1 0.0191 0.0000 0.0000 1.0000 -0.0227 -0.0261 -0.0044
0 0 -1 0.0281 -0.0000 -0.0000 -1.0000 0.0227 0.0261 0.0044
0 -1 0 0.0677 0.0000 -1.0000 -0.0000 0.0605 -0.0289 -0.0015
1 0 0 0.4622 1.0000 0.0000 0.0000 -0.0265 -0.0123 0.0779
-1 0 0 0.4622 -1.0000 -0.0000 -0.0000 0.0265 0.0123 -0.0779

_olex2_submission_special_instructions 'No special instructions were received'
