# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_bth-tpa
_database_code_depnum_ccdc_archive 'CCDC 1446682'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.67(C54 H42 N2 O4 S4), 1.07(C7), 0.61(C4 O)'
_chemical_formula_sum            'C52 H42 N2 O4 S4'
_chemical_formula_weight         887.11
_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      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                   10.0156(5)
_cell_length_b                   10.1116(3)
_cell_length_c                   29.1958(10)
_cell_angle_alpha                92.445(2)
_cell_angle_beta                 96.700(3)
_cell_angle_gamma                104.735(3)
_cell_volume                     2831.93(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                8124
_reflns_number_total             13349
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0794P)²+1.9410P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C61B)=1-FVAR(1)
 Sof(C61A)=FVAR(1)
 Sof(C63)=Sof(C64)=Sof(C65)=Sof(C66)=Sof(O62)=FVAR(2)
 Sof(C70)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(C76)=FVAR(3)
 Sof(C81)=Sof(C82)=Sof(C83)=Sof(C84)=Sof(O80)=FVAR(4)
3.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C10(H10), C12(H12), C15(H15), C17(H17), C25(H25),
 C30(H30), C34(H34), C35(H35), C36(H36), C42(H42), C46(H46), C50(H50), C4(H4),
 C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C16(H16), C18(H18),
 C21(H21), C31(H31), C33(H33), C38(H38), C45(H45), C48(H48)
3.c Fitted hexagon refined as free rotating group:
 C70(C71,C72,C73,C74,C75)
;
_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
C1 C 0.7793(3) 0.2048(3) -0.08761(10) 0.0247(7) Uani 1 1 d . . . . .
H1 H 0.8328 0.1828 -0.1102 0.030 Uiso 1 1 calc R . . . .
C3 C 0.6792(3) 0.3053(3) -0.18760(10) 0.0220(6) Uani 1 1 d . . . . .
H3 H 0.6750 0.3694 -0.1634 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8466(3) 0.2631(3) -0.04434(10) 0.0252(7) Uani 1 1 d . . . . .
H6 H 0.9450 0.2821 -0.0375 0.030 Uiso 1 1 calc R . . . .
C10 C 0.5578(3) 0.2110(3) -0.06511(10) 0.0256(7) Uani 1 1 d . . . . .
H10 H 0.4598 0.1956 -0.0722 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6999(3) 0.1204(3) -0.25738(10) 0.0265(7) Uani 1 1 d . . . . .
H12 H 0.7076 0.0562 -0.2810 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7293(3) 0.3515(3) -0.22773(10) 0.0220(6) Uani 1 1 d . . . . .
H15 H 0.7579 0.4473 -0.2309 0.026 Uiso 1 1 calc R . . . .
C17 C 0.6237(3) 0.2659(3) -0.02168(10) 0.0261(7) Uani 1 1 d . . . . .
H17 H 0.5702 0.2854 0.0013 0.031 Uiso 1 1 calc R . . . .
C22 C 0.6361(3) 0.1782(3) -0.09862(10) 0.0222(6) Uani 1 1 d . . . . .
C23 C 0.4461(3) 0.0115(3) -0.14930(10) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.3610(3) -0.0162(3) -0.19172(11) 0.0283(7) Uani 1 1 d . . . . .
H25 H 0.3838 0.0407 -0.2162 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7390(3) 0.2605(3) -0.26380(9) 0.0219(6) Uani 1 1 d . . . . .
C27 C 0.9656(4) 0.3639(3) 0.04737(11) 0.0325(8) Uani 1 1 d . . . . .
H27A H 0.9915 0.4085 0.0788 0.049 Uiso 1 1 calc R . . . .
H27B H 1.0230 0.4184 0.0263 0.049 Uiso 1 1 calc R . . . .
H27C H 0.9808 0.2719 0.0472 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7850(3) 0.3098(3) -0.30709(10) 0.0245(6) Uani 1 1 d . . . . .
C30 C 0.6502(3) 0.0736(3) -0.21720(10) 0.0270(7) Uani 1 1 d . . . . .
H30 H 0.6264 -0.0220 -0.2132 0.032 Uiso 1 1 calc R . . . .
C32 C 0.8445(3) 0.3241(3) -0.38118(10) 0.0262(7) Uani 1 1 d . . . . .
C34 C 0.7959(3) 0.2355(3) -0.34648(10) 0.0290(7) Uani 1 1 d . . . . .
H34 H 0.7740 0.1383 -0.3501 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2855(3) -0.1768(3) -0.12011(11) 0.0264(7) Uani 1 1 d . . . . .
H35 H 0.2582 -0.2298 -0.0951 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4049(3) -0.0700(3) -0.11337(10) 0.0247(6) Uani 1 1 d . . . . .
H36 H 0.4599 -0.0516 -0.0839 0.030 Uiso 1 1 calc R . . . .
C39 C 0.7674(3) 0.2929(3) -0.01128(10) 0.0243(7) Uani 1 1 d . . . . .
C40 C 0.9335(4) 0.4775(3) -0.44125(11) 0.0315(7) Uani 1 1 d . . . . .
C42 C 0.9200(4) 0.5490(3) -0.40276(11) 0.0339(8) Uani 1 1 d . . . . .
H42 H 0.9419 0.6463 -0.3991 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6348(3) 0.1652(3) -0.18247(10) 0.0236(6) Uani 1 1 d . . . . .
C46 C 0.9883(4) 0.5348(3) -0.48157(11) 0.0325(7) Uani 1 1 d . . . . .
H46 H 1.0100 0.6318 -0.4821 0.039 Uiso 1 1 calc R . . . .
C47 C 0.2055(3) -0.2073(3) -0.16282(12) 0.0297(7) Uani 1 1 d . . . . .
C50 C 0.2430(3) -0.1262(3) -0.19853(11) 0.0331(8) Uani 1 1 d . . . . .
H50 H 0.1878 -0.1458 -0.2280 0.040 Uiso 1 1 calc R . . . .
C51 C 0.8690(4) 0.4612(3) -0.36833(11) 0.0317(7) Uani 1 1 d . . . . .
C52 C 0.0833(4) -0.4172(3) -0.20274(14) 0.0439(9) Uani 1 1 d . . . . .
H52A H -0.0032 -0.4902 -0.2042 0.066 Uiso 1 1 calc R . . . .
H52B H 0.1632 -0.4559 -0.1960 0.066 Uiso 1 1 calc R . . . .
H52C H 0.0873 -0.3760 -0.2325 0.066 Uiso 1 1 calc R . . . .
N2 N 0.5718(3) 0.1174(2) -0.14315(8) 0.0260(6) Uani 1 1 d . . . . .
O1 O 0.8223(2) 0.3537(2) 0.03251(7) 0.0305(5) Uani 1 1 d . . . . .
O4 O 0.0871(2) -0.3157(2) -0.16742(9) 0.0409(6) Uani 1 1 d . . . . .
S3 S 0.88211(11) 0.29986(8) -0.43662(3) 0.0406(2) Uani 1 1 d . . . . .
S4 S 0.83431(13) 0.48618(8) -0.31288(3) 0.0493(3) Uani 1 1 d . . . . .
C2 C 0.2196(3) 0.1875(3) 0.30656(10) 0.0224(6) Uani 1 1 d . . . . .
C4 C 0.3188(3) 0.1890(3) 0.08918(10) 0.0242(6) Uani 1 1 d . . . . .
H4 H 0.3280 0.1291 0.1129 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2882(3) 0.1874(3) 0.35004(10) 0.0249(7) Uani 1 1 d . . . . .
H5 H 0.3862 0.2197 0.3580 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4204(3) 0.2793(3) 0.26342(10) 0.0273(7) Uani 1 1 d . . . . .
H7 H 0.4822 0.2771 0.2905 0.033 Uiso 1 1 calc R . . . .
C8 C 0.1948(3) 0.1331(3) 0.38160(10) 0.0255(7) Uani 1 1 d . . . . .
C9 C 0.4750(3) 0.3255(3) 0.22397(10) 0.0271(7) Uani 1 1 d . . . . .
H9 H 0.5732 0.3516 0.2241 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2436(3) 0.2906(3) 0.18442(10) 0.0229(6) Uani 1 1 d . . . . .
H11 H 0.1820 0.2940 0.1574 0.028 Uiso 1 1 calc R . . . .
C13 C -0.0367(4) 0.0429(3) 0.39468(11) 0.0297(7) Uani 1 1 d . . . . .
H13 H -0.1349 0.0116 0.3868 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6560(3) 0.4883(3) 0.11153(10) 0.0246(7) Uani 1 1 d . . . . .
H14 H 0.6305 0.4169 0.0874 0.030 Uiso 1 1 calc R . . . .
C16 C 0.1906(3) 0.2425(3) 0.22392(10) 0.0219(6) Uani 1 1 d . . . . .
H16 H 0.0925 0.2131 0.2234 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2554(3) 0.1339(3) 0.04520(10) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.2208 0.0375 0.0389 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2769(3) 0.2357(3) 0.26473(10) 0.0221(6) Uani 1 1 d . . . . .
C20 C 0.5699(3) 0.4886(3) 0.14573(10) 0.0221(6) Uani 1 1 d . . . . .
C21 C 0.3522(3) 0.4151(3) 0.06439(11) 0.0279(7) Uani 1 1 d . . . . .
H21 H 0.3827 0.5117 0.0711 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8176(3) 0.6946(3) 0.14728(11) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.0318(3) 0.0453(3) 0.43825(10) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.7781(3) 0.5906(3) 0.11220(10) 0.0270(7) Uani 1 1 d . . . . .
H31 H 0.8351 0.5894 0.0884 0.032 Uiso 1 1 calc R . . . .
C33 C 0.6105(3) 0.5931(3) 0.18063(10) 0.0257(7) Uani 1 1 d . . . . .
H33 H 0.5530 0.5953 0.2042 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3878(3) 0.3342(3) 0.18388(10) 0.0221(6) Uani 1 1 d . . . . .
C38 C -0.0335(4) 0.0013(3) 0.47868(11) 0.0320(7) Uani 1 1 d . . . . .
H38 H -0.1324 -0.0284 0.4748 0.038 Uiso 1 1 calc R . . . .
C41 C 0.2433(3) 0.2218(3) 0.01046(10) 0.0272(7) Uani 1 1 d . . . . .
C44 C 0.0568(3) 0.0927(3) 0.36278(10) 0.0276(7) Uani 1 1 d . . . . .
C45 C 0.2922(3) 0.3625(3) 0.02050(11) 0.0301(7) Uani 1 1 d . . . . .
H45 H 0.2840 0.4228 -0.0031 0.036 Uiso 1 1 calc R . . . .
C48 C 0.7343(3) 0.6953(3) 0.18181(11) 0.0274(7) Uani 1 1 d . . . . .
H48 H 0.7615 0.7654 0.2063 0.033 Uiso 1 1 calc R . . . .
C49 C 0.3688(3) 0.3286(3) 0.09920(10) 0.0231(6) Uani 1 1 d . . . . .
C53 C 0.1459(4) 0.0374(3) -0.04745(12) 0.0408(9) Uani 1 1 d . . . . .
H53A H 0.1055 0.0220 -0.0801 0.061 Uiso 1 1 calc R . . . .
H53B H 0.0774 -0.0107 -0.0284 0.061 Uiso 1 1 calc R . . . .
H53C H 0.2289 0.0025 -0.0431 0.061 Uiso 1 1 calc R . . . .
C54 C 0.9857(4) 0.8978(4) 0.18038(15) 0.0503(10) Uani 1 1 d . . . . .
H54A H 1.0748 0.9582 0.1749 0.075 Uiso 1 1 calc R . . . .
H54B H 0.9969 0.8597 0.2105 0.075 Uiso 1 1 calc R . . . .
H54C H 0.9158 0.9503 0.1802 0.075 Uiso 1 1 calc R . . . .
N1 N 0.4416(3) 0.3848(2) 0.14376(8) 0.0248(6) Uani 1 1 d . . . . .
O2 O 0.9416(2) 0.7895(2) 0.14507(8) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.1833(3) 0.1799(2) -0.03411(8) 0.0385(6) Uani 1 1 d . . . . .
S1 S 0.04006(9) 0.11941(9) 0.30472(3) 0.0318(2) Uani 1 1 d . . . . .
S2 S 0.21208(9) 0.10831(9) 0.44015(3) 0.0353(2) Uani 1 1 d . . . . .
C55 C 0.7022(5) 0.2231(6) 0.3516(3) 0.090(2) Uani 1 1 d . . . . .
C56 C 0.6326(6) 0.0865(6) 0.3357(2) 0.091(2) Uani 1 1 d . . . . .
C57 C 0.5777(8) 0.0469(11) 0.4126(4) 0.141(4) Uani 1 1 d . . . . .
C58 C 0.7073(7) 0.2725(8) 0.3973(3) 0.108(2) Uani 1 1 d . . . . .
C59 C 0.5690(7) 0.0008(8) 0.3681(4) 0.122(3) Uani 1 1 d . . . . .
C60 C 0.6447(8) 0.1817(11) 0.4272(3) 0.132(3) Uani 1 1 d . . . . .
C61A C 0.7677(12) 0.3176(14) 0.3224(4) 0.072(4) Uani 0.430(13) 1 d . . P A 1
C61B C 0.5257(15) -0.047(2) 0.4471(6) 0.181(9) Uani 0.570(13) 1 d . . P A 2
C63 C -0.1418(12) -0.2550(13) 0.3095(5) 0.082(4) Uani 0.507(7) 1 d . . P B 1
C64 C -0.358(2) -0.3976(19) 0.3142(7) 0.111(7) Uani 0.507(7) 1 d . . P B 1
C65 C -0.3624(14) -0.2486(14) 0.3089(5) 0.092(4) Uani 0.507(7) 1 d . . P B 1
C66 C -0.2131(18) -0.3980(14) 0.3093(5) 0.109(5) Uani 0.507(7) 1 d . . P B 1
C70 C -0.3349(14) -0.3497(10) 0.3554(3) 0.158(8) Uani 0.602(10) 1 d . . P C 2
C71 C -0.4721(12) -0.4178(12) 0.3590(5) 0.29(3) Uani 0.602(10) 1 d G . P C 2
C72 C -0.5129(8) -0.4477(13) 0.4021(7) 0.42(5) Uani 0.602(10) 1 d G . P C 2
C73 C -0.4164(13) -0.4094(15) 0.4417(5) 0.193(11) Uani 0.602(10) 1 d G . P C 2
C74 C -0.2791(11) -0.3413(12) 0.4382(3) 0.077(4) Uani 0.602(10) 1 d G . P C 2
C75 C -0.2384(8) -0.3115(8) 0.3951(3) 0.080(3) Uani 0.602(10) 1 d G . P C 2
C76 C -0.319(7) -0.325(3) 0.3101(6) 0.38(4) Uani 0.602(10) 1 d . . P C 2
O62 O -0.2414(8) -0.1842(7) 0.2939(2) 0.071(2) Uani 0.507(7) 1 d . . P B 1
C81 C -0.5017(18) -0.319(3) 0.4330(9) 0.138(10) Uani 0.413(10) 1 d . . P D 3
C82 C -0.510(3) -0.458(5) 0.4376(16) 0.202(17) Uani 0.413(10) 1 d . . P D 3
C83 C -0.388(3) -0.472(2) 0.4667(15) 0.219(19) Uani 0.413(10) 1 d . . P D 3
C84 C -0.288(4) -0.357(3) 0.4576(10) 0.135(11) Uani 0.413(10) 1 d . . P D 3
O80 O -0.3570(10) -0.2583(11) 0.4368(4) 0.091(4) Uani 0.413(10) 1 d . . P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C6 1.390(4) . ?
C1 C22 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C15 1.381(4) . ?
C3 C43 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C39 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C17 1.382(4) . ?
C10 C22 1.402(4) . ?
C12 H12 0.9500 . ?
C12 C26 1.398(4) . ?
C12 C30 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C26 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C39 1.389(4) . ?
C22 N2 1.420(4) . ?
C23 C25 1.394(4) . ?
C23 C36 1.397(4) . ?
C23 N2 1.417(4) . ?
C25 H25 0.9500 . ?
C25 C50 1.389(4) . ?
C26 C29 1.460(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O1 1.426(4) . ?
C29 C34 1.377(4) . ?
C29 S4 1.747(3) . ?
C30 H30 0.9500 . ?
C30 C43 1.393(4) . ?
C32 C34 1.427(4) . ?
C32 C51 1.372(4) . ?
C32 S3 1.725(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C35 C47 1.378(4) . ?
C36 H36 0.9500 . ?
C39 O1 1.382(3) . ?
C40 C42 1.349(5) . ?
C40 C46 1.439(4) . ?
C40 S3 1.754(3) . ?
C42 H42 0.9500 . ?
C42 C51 1.423(4) . ?
C43 N2 1.418(4) . ?
C46 C46 1.336(7) 2_764 ?
C46 H46 0.9500 . ?
C47 C50 1.382(4) . ?
C47 O4 1.384(4) . ?
C50 H50 0.9500 . ?
C51 S4 1.717(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O4 1.414(4) . ?
C2 C5 1.371(4) . ?
C2 C19 1.459(4) . ?
C2 S1 1.748(3) . ?
C4 H4 0.9500 . ?
C4 C18 1.390(4) . ?
C4 C49 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C8 1.417(4) . ?
C7 H7 0.9500 . ?
C7 C9 1.381(4) . ?
C7 C19 1.398(4) . ?
C8 C44 1.377(4) . ?
C8 S2 1.733(3) . ?
C9 H9 0.9500 . ?
C9 C37 1.397(4) . ?
C11 H11 0.9500 . ?
C11 C16 1.381(4) . ?
C11 C37 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C28 1.369(4) . ?
C13 C44 1.415(4) . ?
C14 H14 0.9500 . ?
C14 C20 1.394(4) . ?
C14 C31 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C19 1.403(4) . ?
C18 H18 0.9500 . ?
C18 C41 1.392(4) . ?
C20 C33 1.383(4) . ?
C20 N1 1.431(4) . ?
C21 H21 0.9500 . ?
C21 C45 1.373(4) . ?
C21 C49 1.392(4) . ?
C24 C31 1.383(4) . ?
C24 C48 1.382(4) . ?
C24 O2 1.373(4) . ?
C28 C38 1.448(4) . ?
C28 S2 1.749(3) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C48 1.393(4) . ?
C37 N1 1.408(4) . ?
C38 C38 1.348(6) 2_556 ?
C38 H38 0.9500 . ?
C41 C45 1.388(4) . ?
C41 O3 1.370(4) . ?
C44 S1 1.723(3) . ?
C45 H45 0.9500 . ?
C48 H48 0.9500 . ?
C49 N1 1.433(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 O3 1.418(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 O2 1.417(4) . ?
C55 C56 1.411(8) . ?
C55 C58 1.396(10) . ?
C55 C61A 1.396(12) . ?
C56 C59 1.407(10) . ?
C57 C59 1.348(13) . ?
C57 C60 1.381(12) . ?
C57 C61B 1.465(14) . ?
C58 C60 1.378(10) . ?
C63 C66 1.44(2) . ?
C63 O62 1.415(13) . ?
C64 C65 1.53(2) . ?
C64 C66 1.48(3) . ?
C65 O62 1.353(13) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 C76 1.38(3) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C81 C82 1.40(5) . ?
C81 O80 1.412(19) . ?
C82 C83 1.44(5) . ?
C83 C84 1.39(4) . ?
C84 O80 1.46(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 H1 119.2 . . ?
C22 C1 H1 119.2 . . ?
C22 C1 C6 121.7(3) . . ?
C15 C3 H3 119.9 . . ?
C15 C3 C43 120.3(3) . . ?
C43 C3 H3 119.9 . . ?
C1 C6 H6 120.6 . . ?
C39 C6 C1 118.8(3) . . ?
C39 C6 H6 120.6 . . ?
C17 C10 H10 120.1 . . ?
C17 C10 C22 119.8(3) . . ?
C22 C10 H10 120.1 . . ?
C26 C12 H12 119.5 . . ?
C30 C12 H12 119.5 . . ?
C30 C12 C26 121.1(3) . . ?
C3 C15 H15 119.2 . . ?
C3 C15 C26 121.5(3) . . ?
C26 C15 H15 119.2 . . ?
C10 C17 H17 119.7 . . ?
C10 C17 C39 120.7(3) . . ?
C39 C17 H17 119.7 . . ?
C1 C22 C10 118.8(3) . . ?
C1 C22 N2 119.6(3) . . ?
C10 C22 N2 121.5(3) . . ?
C25 C23 C36 117.9(3) . . ?
C25 C23 N2 120.9(3) . . ?
C36 C23 N2 121.2(3) . . ?
C23 C25 H25 119.7 . . ?
C50 C25 C23 120.7(3) . . ?
C50 C25 H25 119.7 . . ?
C12 C26 C29 121.2(3) . . ?
C15 C26 C12 117.6(3) . . ?
C15 C26 C29 121.2(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
C26 C29 S4 119.1(2) . . ?
C34 C29 C26 129.0(3) . . ?
C34 C29 S4 111.9(2) . . ?
C12 C30 H30 119.7 . . ?
C12 C30 C43 120.6(3) . . ?
C43 C30 H30 119.7 . . ?
C34 C32 S3 134.8(2) . . ?
C51 C32 C34 114.3(3) . . ?
C51 C32 S3 110.8(2) . . ?
C29 C34 C32 111.0(3) . . ?
C29 C34 H34 124.5 . . ?
C32 C34 H34 124.5 . . ?
C36 C35 H35 119.7 . . ?
C47 C35 H35 119.7 . . ?
C47 C35 C36 120.7(3) . . ?
C23 C36 H36 119.5 . . ?
C35 C36 C23 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C6 C39 C17 120.2(3) . . ?
O1 C39 C6 124.2(3) . . ?
O1 C39 C17 115.5(3) . . ?
C42 C40 C46 126.0(3) . . ?
C42 C40 S3 112.2(2) . . ?
C46 C40 S3 121.8(3) . . ?
C40 C42 H42 124.1 . . ?
C40 C42 C51 111.8(3) . . ?
C51 C42 H42 124.1 . . ?
C3 C43 C30 118.7(3) . . ?
C3 C43 N2 120.4(3) . . ?
C30 C43 N2 120.9(3) . . ?
C40 C46 H46 116.7 . . ?
C46 C46 C40 126.5(4) 2_764 . ?
C46 C46 H46 116.7 2_764 . ?
C35 C47 C50 119.2(3) . . ?
C35 C47 O4 118.0(3) . . ?
C50 C47 O4 122.8(3) . . ?
C25 C50 H50 119.8 . . ?
C47 C50 C25 120.5(3) . . ?
C47 C50 H50 119.8 . . ?
C32 C51 C42 114.0(3) . . ?
C32 C51 S4 111.1(2) . . ?
C42 C51 S4 134.8(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
C23 N2 C22 121.8(2) . . ?
C23 N2 C43 119.3(2) . . ?
C43 N2 C22 118.9(2) . . ?
C39 O1 C27 117.5(2) . . ?
C47 O4 C52 113.9(3) . . ?
C32 S3 C40 91.09(15) . . ?
C51 S4 C29 91.72(15) . . ?
C5 C2 C19 128.8(3) . . ?
C5 C2 S1 111.4(2) . . ?
C19 C2 S1 119.8(2) . . ?
C18 C4 H4 119.3 . . ?
C49 C4 H4 119.3 . . ?
C49 C4 C18 121.5(3) . . ?
C2 C5 H5 124.2 . . ?
C2 C5 C8 111.7(3) . . ?
C8 C5 H5 124.2 . . ?
C9 C7 H7 119.0 . . ?
C9 C7 C19 122.0(3) . . ?
C19 C7 H7 119.0 . . ?
C5 C8 S2 134.9(2) . . ?
C44 C8 C5 114.6(3) . . ?
C44 C8 S2 110.5(2) . . ?
C7 C9 H9 119.6 . . ?
C7 C9 C37 120.8(3) . . ?
C37 C9 H9 119.6 . . ?
C16 C11 H11 119.8 . . ?
C16 C11 C37 120.4(3) . . ?
C37 C11 H11 119.8 . . ?
C28 C13 H13 124.2 . . ?
C28 C13 C44 111.7(3) . . ?
C44 C13 H13 124.2 . . ?
C20 C14 H14 119.6 . . ?
C31 C14 H14 119.6 . . ?
C31 C14 C20 120.9(3) . . ?
C11 C16 H16 118.9 . . ?
C11 C16 C19 122.2(3) . . ?
C19 C16 H16 118.9 . . ?
C4 C18 H18 120.4 . . ?
C4 C18 C41 119.1(3) . . ?
C41 C18 H18 120.4 . . ?
C7 C19 C2 121.8(3) . . ?
C7 C19 C16 116.5(3) . . ?
C16 C19 C2 121.7(3) . . ?
C14 C20 N1 120.3(3) . . ?
C33 C20 C14 118.2(3) . . ?
C33 C20 N1 121.5(3) . . ?
C45 C21 H21 119.6 . . ?
C45 C21 C49 120.7(3) . . ?
C49 C21 H21 119.6 . . ?
C48 C24 C31 119.5(3) . . ?
O2 C24 C31 115.6(3) . . ?
O2 C24 C48 124.9(3) . . ?
C13 C28 C38 125.4(3) . . ?
C13 C28 S2 111.9(2) . . ?
C38 C28 S2 122.6(2) . . ?
C14 C31 H31 119.8 . . ?
C24 C31 C14 120.3(3) . . ?
C24 C31 H31 119.8 . . ?
C20 C33 H33 119.4 . . ?
C20 C33 C48 121.1(3) . . ?
C48 C33 H33 119.4 . . ?
C9 C37 C11 118.1(3) . . ?
C9 C37 N1 121.6(3) . . ?
C11 C37 N1 120.3(3) . . ?
C28 C38 H38 117.1 . . ?
C38 C38 C28 125.8(4) 2_556 . ?
C38 C38 H38 117.1 2_556 . ?
C45 C41 C18 119.6(3) . . ?
O3 C41 C18 124.5(3) . . ?
O3 C41 C45 115.9(3) . . ?
C8 C44 C13 114.5(3) . . ?
C8 C44 S1 110.3(2) . . ?
C13 C44 S1 135.2(3) . . ?
C21 C45 C41 120.4(3) . . ?
C21 C45 H45 119.8 . . ?
C41 C45 H45 119.8 . . ?
C24 C48 C33 120.0(3) . . ?
C24 C48 H48 120.0 . . ?
C33 C48 H48 120.0 . . ?
C4 C49 C21 118.6(3) . . ?
C4 C49 N1 121.3(3) . . ?
C21 C49 N1 120.0(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C54 H54A 109.5 . . ?
O2 C54 H54B 109.5 . . ?
O2 C54 H54C 109.5 . . ?
C20 N1 C49 118.2(2) . . ?
C37 N1 C20 122.2(2) . . ?
C37 N1 C49 119.6(2) . . ?
C24 O2 C54 117.3(3) . . ?
C41 O3 C53 118.0(2) . . ?
C44 S1 C2 92.00(15) . . ?
C8 S2 C28 91.38(15) . . ?
C58 C55 C56 121.9(6) . . ?
C58 C55 C61A 116.0(8) . . ?
C61A C55 C56 122.0(9) . . ?
C59 C56 C55 117.1(7) . . ?
C59 C57 C60 120.6(8) . . ?
C59 C57 C61B 120.6(13) . . ?
C60 C57 C61B 118.6(14) . . ?
C60 C58 C55 117.6(7) . . ?
C57 C59 C56 121.2(7) . . ?
C58 C60 C57 121.6(9) . . ?
O62 C63 C66 107.8(10) . . ?
C66 C64 C65 104.5(12) . . ?
O62 C65 C64 106.6(12) . . ?
C63 C66 C64 104.1(13) . . ?
C71 C70 C75 120.0 . . ?
C76 C70 C71 110(3) . . ?
C76 C70 C75 130(3) . . ?
C70 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C65 O62 C63 107.0(10) . . ?
C82 C81 O80 103.4(19) . . ?
C81 C82 C83 110(2) . . ?
C84 C83 C82 101(3) . . ?
C83 C84 O80 109(3) . . ?
C81 O80 C84 106.5(18) . . ?

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
C1 C6 C39 C17 -0.6(4) . . . . ?
C1 C6 C39 O1 -178.4(3) . . . . ?
C1 C22 N2 C23 137.5(3) . . . . ?
C1 C22 N2 C43 -43.1(4) . . . . ?
C3 C15 C26 C12 -1.9(5) . . . . ?
C3 C15 C26 C29 176.7(3) . . . . ?
C3 C43 N2 C22 -47.4(4) . . . . ?
C3 C43 N2 C23 132.1(3) . . . . ?
C6 C1 C22 C10 0.0(4) . . . . ?
C6 C1 C22 N2 -179.4(2) . . . . ?
C6 C39 O1 C27 -11.6(4) . . . . ?
C10 C17 C39 C6 -0.9(4) . . . . ?
C10 C17 C39 O1 177.1(3) . . . . ?
C10 C22 N2 C23 -42.0(4) . . . . ?
C10 C22 N2 C43 137.4(3) . . . . ?
C12 C26 C29 C34 1.0(5) . . . . ?
C12 C26 C29 S4 -179.3(2) . . . . ?
C12 C30 C43 C3 -4.3(5) . . . . ?
C12 C30 C43 N2 174.0(3) . . . . ?
C15 C3 C43 C30 4.0(5) . . . . ?
C15 C3 C43 N2 -174.3(3) . . . . ?
C15 C26 C29 C34 -177.5(3) . . . . ?
C15 C26 C29 S4 2.2(4) . . . . ?
C17 C10 C22 C1 -1.5(4) . . . . ?
C17 C10 C22 N2 177.9(3) . . . . ?
C17 C39 O1 C27 170.5(2) . . . . ?
C22 C1 C6 C39 1.0(4) . . . . ?
C22 C10 C17 C39 2.0(4) . . . . ?
C23 C25 C50 C47 2.2(5) . . . . ?
C25 C23 C36 C35 1.6(4) . . . . ?
C25 C23 N2 C22 158.8(3) . . . . ?
C25 C23 N2 C43 -20.6(4) . . . . ?
C26 C12 C30 C43 1.5(5) . . . . ?
C26 C29 C34 C32 179.5(3) . . . . ?
C26 C29 S4 C51 -179.4(3) . . . . ?
C30 C12 C26 C15 1.6(5) . . . . ?
C30 C12 C26 C29 -177.0(3) . . . . ?
C30 C43 N2 C22 134.3(3) . . . . ?
C30 C43 N2 C23 -46.2(4) . . . . ?
C32 C51 S4 C29 -0.4(3) . . . . ?
C34 C29 S4 C51 0.3(3) . . . . ?
C34 C32 C51 C42 178.8(3) . . . . ?
C34 C32 C51 S4 0.4(4) . . . . ?
C34 C32 S3 C40 -178.5(4) . . . . ?
C35 C47 C50 C25 0.8(5) . . . . ?
C35 C47 O4 C52 -124.0(3) . . . . ?
C36 C23 C25 C50 -3.4(5) . . . . ?
C36 C23 N2 C22 -22.4(4) . . . . ?
C36 C23 N2 C43 158.2(3) . . . . ?
C36 C35 C47 C50 -2.6(5) . . . . ?
C36 C35 C47 O4 179.9(3) . . . . ?
C40 C42 C51 C32 0.0(5) . . . . ?
C40 C42 C51 S4 177.9(3) . . . . ?
C42 C40 C46 C46 174.7(5) . . . 2_764 ?
C42 C40 S3 C32 -0.9(3) . . . . ?
C42 C51 S4 C29 -178.4(4) . . . . ?
C43 C3 C15 C26 -1.0(5) . . . . ?
C46 C40 C42 C51 -176.9(3) . . . . ?
C46 C40 S3 C32 176.8(3) . . . . ?
C47 C35 C36 C23 1.4(5) . . . . ?
C50 C47 O4 C52 58.5(4) . . . . ?
C51 C32 C34 C29 -0.2(4) . . . . ?
C51 C32 S3 C40 0.9(3) . . . . ?
N2 C23 C25 C50 175.4(3) . . . . ?
N2 C23 C36 C35 -177.2(3) . . . . ?
O4 C47 C50 C25 178.2(3) . . . . ?
S3 C32 C34 C29 179.1(3) . . . . ?
S3 C32 C51 C42 -0.7(4) . . . . ?
S3 C32 C51 S4 -179.08(18) . . . . ?
S3 C40 C42 C51 0.7(4) . . . . ?
S3 C40 C46 C46 -2.7(7) . . . 2_764 ?
S4 C29 C34 C32 -0.1(4) . . . . ?
C2 C5 C8 C44 -0.2(4) . . . . ?
C2 C5 C8 S2 -178.3(3) . . . . ?
C4 C18 C41 C45 -1.2(5) . . . . ?
C4 C18 C41 O3 179.9(3) . . . . ?
C4 C49 N1 C20 132.2(3) . . . . ?
C4 C49 N1 C37 -46.0(4) . . . . ?
C5 C2 C19 C7 6.2(5) . . . . ?
C5 C2 C19 C16 -172.9(3) . . . . ?
C5 C2 S1 C44 0.7(2) . . . . ?
C5 C8 C44 C13 -177.9(3) . . . . ?
C5 C8 C44 S1 0.8(4) . . . . ?
C5 C8 S2 C28 177.5(3) . . . . ?
C7 C9 C37 C11 -2.1(4) . . . . ?
C7 C9 C37 N1 178.1(3) . . . . ?
C8 C44 S1 C2 -0.9(2) . . . . ?
C9 C7 C19 C2 -179.8(3) . . . . ?
C9 C7 C19 C16 -0.6(4) . . . . ?
C9 C37 N1 C20 -32.2(4) . . . . ?
C9 C37 N1 C49 145.9(3) . . . . ?
C11 C16 C19 C2 178.7(3) . . . . ?
C11 C16 C19 C7 -0.5(4) . . . . ?
C11 C37 N1 C20 148.0(3) . . . . ?
C11 C37 N1 C49 -33.9(4) . . . . ?
C13 C28 C38 C38 177.5(4) . . . 2_556 ?
C13 C28 S2 C8 0.5(3) . . . . ?
C13 C44 S1 C2 177.5(4) . . . . ?
C14 C20 C33 C48 -0.3(4) . . . . ?
C14 C20 N1 C37 146.5(3) . . . . ?
C14 C20 N1 C49 -31.6(4) . . . . ?
C16 C11 C37 C9 1.0(4) . . . . ?
C16 C11 C37 N1 -179.2(3) . . . . ?
C18 C4 C49 C21 1.2(5) . . . . ?
C18 C4 C49 N1 -176.2(3) . . . . ?
C18 C41 C45 C21 0.0(5) . . . . ?
C18 C41 O3 C53 -7.9(5) . . . . ?
C19 C2 C5 C8 179.3(3) . . . . ?
C19 C2 S1 C44 -179.0(2) . . . . ?
C19 C7 C9 C37 2.0(5) . . . . ?
C20 C14 C31 C24 0.7(5) . . . . ?
C20 C33 C48 C24 1.2(5) . . . . ?
C21 C49 N1 C20 -45.2(4) . . . . ?
C21 C49 N1 C37 136.7(3) . . . . ?
C28 C13 C44 C8 -0.2(4) . . . . ?
C28 C13 C44 S1 -178.5(3) . . . . ?
C31 C14 C20 C33 -0.7(4) . . . . ?
C31 C14 C20 N1 177.8(3) . . . . ?
C31 C24 C48 C33 -1.1(5) . . . . ?
C31 C24 O2 C54 179.9(3) . . . . ?
C33 C20 N1 C37 -35.1(4) . . . . ?
C33 C20 N1 C49 146.9(3) . . . . ?
C37 C11 C16 C19 0.2(4) . . . . ?
C38 C28 S2 C8 -179.7(3) . . . . ?
C44 C8 S2 C28 -0.6(2) . . . . ?
C44 C13 C28 C38 180.0(3) . . . . ?
C44 C13 C28 S2 -0.2(4) . . . . ?
C45 C21 C49 C4 -2.4(5) . . . . ?
C45 C21 C49 N1 175.0(3) . . . . ?
C45 C41 O3 C53 173.1(3) . . . . ?
C48 C24 C31 C14 0.2(5) . . . . ?
C48 C24 O2 C54 -1.5(5) . . . . ?
C49 C4 C18 C41 0.6(5) . . . . ?
C49 C21 C45 C41 1.8(5) . . . . ?
N1 C20 C33 C48 -178.7(3) . . . . ?
O2 C24 C31 C14 178.9(3) . . . . ?
O2 C24 C48 C33 -179.7(3) . . . . ?
O3 C41 C45 C21 179.0(3) . . . . ?
S1 C2 C5 C8 -0.4(3) . . . . ?
S1 C2 C19 C7 -174.1(2) . . . . ?
S1 C2 C19 C16 6.8(4) . . . . ?
S2 C8 C44 C13 0.6(4) . . . . ?
S2 C8 C44 S1 179.29(16) . . . . ?
S2 C28 C38 C38 -2.3(6) . . . 2_556 ?
C55 C56 C59 C57 -1.7(9) . . . . ?
C55 C58 C60 C57 -0.7(11) . . . . ?
C56 C55 C58 C60 1.7(9) . . . . ?
C58 C55 C56 C59 -0.5(8) . . . . ?
C59 C57 C60 C58 -1.5(12) . . . . ?
C60 C57 C59 C56 2.7(12) . . . . ?
C61A C55 C56 C59 -179.3(7) . . . . ?
C61A C55 C58 C60 -179.5(7) . . . . ?
C61B C57 C59 C56 -172.7(8) . . . . ?
C61B C57 C60 C58 174.0(8) . . . . ?
C64 C65 O62 C63 -26.5(16) . . . . ?
C65 C64 C66 C63 9.1(17) . . . . ?
C66 C63 O62 C65 33.6(14) . . . . ?
C66 C64 C65 O62 10.5(18) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C76 C70 C71 C72 -177.1(14) . . . . ?
C76 C70 C75 C74 176.4(17) . . . . ?
O62 C63 C66 C64 -25.4(15) . . . . ?
C81 C82 C83 C84 -30(5) . . . . ?
C82 C81 O80 C84 -17(3) . . . . ?
C82 C83 C84 O80 18(4) . . . . ?
C83 C84 O80 C81 -1(3) . . . . ?
O80 C81 C82 C83 30(4) . . . . ?

_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_ometpa-bith
_database_code_depnum_ccdc_archive 'CCDC 1446683'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H40 N2 O4 S2, C2 O2'
_chemical_formula_sum            'C48 H40 N2 O4 S2'
_chemical_formula_weight         772.94
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   19.904(2)
_cell_length_b                   8.9529(11)
_cell_length_c                   24.941(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4444.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44352
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                2110
_reflns_number_total             3910
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0906P)²+4.2591P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2315
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C25(H25A,H25B,H25C)
;
_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
C1 C 0.6055(3) 0.6896(8) 0.1299(3) 0.088(2) Uani 1 1 d . . . . .
H1A H 0.6533 0.6912 0.1249 0.133 Uiso 1 1 calc GR . . . .
H1B H 0.5836 0.7111 0.0965 0.133 Uiso 1 1 calc GR . . . .
H1C H 0.5920 0.5927 0.1423 0.133 Uiso 1 1 calc GR . . . .
C2 C 0.5206(2) 0.8096(6) 0.1826(2) 0.0587(14) Uani 1 1 d . . . . .
C3 C 0.4707(2) 0.7213(6) 0.1617(2) 0.0615(14) Uani 1 1 d . . . . .
H3 H 0.4809 0.6504 0.1357 0.074 Uiso 1 1 calc R . . . .
C4 C 0.4049(2) 0.7377(6) 0.1796(2) 0.0605(14) Uani 1 1 d . . . . .
H4 H 0.3716 0.6760 0.1657 0.073 Uiso 1 1 calc R . . . .
C5 C 0.3880(2) 0.8434(6) 0.21739(19) 0.0488(12) Uani 1 1 d . . . . .
C6 C 0.4387(2) 0.9350(6) 0.2371(2) 0.0623(15) Uani 1 1 d . . . . .
H6 H 0.4284 1.0094 0.2618 0.075 Uiso 1 1 calc R . . . .
C7 C 0.5039(3) 0.9165(7) 0.2204(2) 0.0684(16) Uani 1 1 d . . . . .
H7 H 0.5375 0.9767 0.2347 0.082 Uiso 1 1 calc R . . . .
C9 C 0.2710(2) 0.9286(6) 0.1536(2) 0.0551(13) Uani 1 1 d . . . . .
H9 H 0.3118 0.9704 0.1434 0.066 Uiso 1 1 calc R . . . .
C10 C 0.2163(2) 0.9362(6) 0.11919(19) 0.0546(13) Uani 1 1 d . . . . .
H10 H 0.2213 0.9833 0.0862 0.066 Uiso 1 1 calc R . . . .
C11 C 0.1541(2) 0.8749(5) 0.13281(18) 0.0446(11) Uani 1 1 d . . . . .
C12 C 0.1495(2) 0.8057(5) 0.1821(2) 0.0529(13) Uani 1 1 d . . . . .
H12 H 0.1086 0.7638 0.1922 0.063 Uiso 1 1 calc R . . . .
C13 C 0.2034(2) 0.7961(6) 0.2174(2) 0.0552(13) Uani 1 1 d . . . . .
H13 H 0.1982 0.7480 0.2502 0.066 Uiso 1 1 calc R . . . .
C14 C 0.2653(2) 0.8589(5) 0.20351(18) 0.0477(12) Uani 1 1 d . . . . .
C15 C 0.0949(2) 0.8895(5) 0.09737(18) 0.0463(12) Uani 1 1 d . . . . .
C16 C 0.0147(2) 0.9675(5) 0.02406(19) 0.0486(12) Uani 1 1 d . . . . .
C17 C -0.0137(2) 0.8813(6) 0.0625(2) 0.0635(15) Uani 1 1 d . . . . .
H17 H -0.0585 0.8522 0.0616 0.076 Uiso 1 1 calc R . . . .
C18 C 0.0305(2) 0.8390(6) 0.1044(2) 0.0623(15) Uani 1 1 d . . . . .
H18 H 0.0171 0.7825 0.1338 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3137(2) 0.8286(5) 0.29466(19) 0.0474(12) Uani 1 1 d . . . . .
C20 C 0.3526(2) 0.7196(5) 0.3199(2) 0.0552(13) Uani 1 1 d . . . . .
H20 H 0.3827 0.6633 0.2997 0.066 Uiso 1 1 calc R . . . .
C21 C 0.3470(3) 0.6942(6) 0.3744(2) 0.0610(14) Uani 1 1 d . . . . .
H21 H 0.3739 0.6224 0.3906 0.073 Uiso 1 1 calc R . . . .
C22 C 0.3017(3) 0.7744(6) 0.4050(2) 0.0588(14) Uani 1 1 d . . . . .
C23 C 0.2632(3) 0.8829(6) 0.3805(2) 0.0617(14) Uani 1 1 d . . . . .
H23 H 0.2329 0.9387 0.4007 0.074 Uiso 1 1 calc R . . . .
C24 C 0.2698(2) 0.9091(6) 0.3255(2) 0.0563(13) Uani 1 1 d . . . . .
H24 H 0.2437 0.9828 0.3095 0.068 Uiso 1 1 calc R . . . .
C25 C 0.2476(4) 0.8068(9) 0.4899(2) 0.100(2) Uani 1 1 d . . . . .
H25A H 0.2521 0.7764 0.5266 0.150 Uiso 1 1 calc GR . . . .
H25B H 0.2043 0.7772 0.4767 0.150 Uiso 1 1 calc GR . . . .
H25C H 0.2519 0.9134 0.4874 0.150 Uiso 1 1 calc GR . . . .
N1 N 0.32118(18) 0.8539(5) 0.23831(16) 0.0561(11) Uani 1 1 d . . . . .
O1 O 0.2985(2) 0.7380(5) 0.45880(15) 0.0878(13) Uani 1 1 d . . . . .
O2 O 0.58712(17) 0.7994(5) 0.16857(17) 0.0841(13) Uani 1 1 d . . . . .
S1 S 0.09941(5) 0.99388(15) 0.03845(5) 0.0539(4) Uani 1 1 d . . . . .
C0AA C 0.5120(11) 0.4472(12) 0.4572(4) 0.179(5) Uani 1 1 d . . . . .
O3 O 0.4432(7) 0.4756(11) 0.4881(9) 0.310(8) Uani 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O2 1.424(7) . ?
C2 C3 1.371(7) . ?
C2 C7 1.384(7) . ?
C2 O2 1.372(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C5 C6 1.391(7) . ?
C5 N1 1.432(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.388(6) . ?
C9 C14 1.397(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(6) . ?
C11 C12 1.380(6) . ?
C11 C15 1.478(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(6) . ?
C14 N1 1.411(5) . ?
C15 C18 1.371(6) . ?
C15 S1 1.744(5) . ?
C16 C16 1.456(9) 5_575 ?
C16 C17 1.355(7) . ?
C16 S1 1.740(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.417(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(6) . ?
C19 C24 1.369(6) . ?
C19 N1 1.431(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 C23 1.379(7) . ?
C22 O1 1.383(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(7) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 O1 1.416(8) . ?
C0AA O3 1.592(16) . ?
C0AA O3 1.769(13) 5_666 ?
O3 C0AA 1.769(13) 5_666 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C3 C2 C7 118.9(5) . . ?
C3 C2 O2 124.3(5) . . ?
O2 C2 C7 116.8(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 N1 121.4(4) . . ?
C6 C5 N1 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C14 120.7(4) . . ?
C14 C9 H9 119.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C15 121.7(4) . . ?
C12 C11 C10 116.9(4) . . ?
C12 C11 C15 121.3(4) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.7(4) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 118.1(4) . . ?
C9 C14 N1 119.9(4) . . ?
C13 C14 N1 122.0(4) . . ?
C11 C15 S1 120.7(3) . . ?
C18 C15 C11 129.7(4) . . ?
C18 C15 S1 109.4(3) . . ?
C16 C16 S1 120.3(5) 5_575 . ?
C17 C16 C16 130.1(5) . 5_575 ?
C17 C16 S1 109.5(3) . . ?
C16 C17 H17 122.7 . . ?
C16 C17 C18 114.6(4) . . ?
C18 C17 H17 122.7 . . ?
C15 C18 C17 113.4(5) . . ?
C15 C18 H18 123.3 . . ?
C17 C18 H18 123.3 . . ?
C20 C19 N1 119.7(4) . . ?
C24 C19 C20 118.0(5) . . ?
C24 C19 N1 122.3(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 O1 116.4(5) . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 O1 124.7(5) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.5(5) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
C14 N1 C5 120.6(4) . . ?
C14 N1 C19 121.8(4) . . ?
C19 N1 C5 116.4(4) . . ?
C22 O1 C25 117.5(5) . . ?
C2 O2 C1 117.8(4) . . ?
C16 S1 C15 93.0(2) . . ?
O3 C0AA O3 89.9(9) . 5_666 ?
C0AA O3 C0AA 90.1(9) . 5_666 ?

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
C2 C3 C4 C5 1.2(8) . . . . ?
C3 C2 C7 C6 -0.1(8) . . . . ?
C3 C2 O2 C1 -0.1(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C3 C4 C5 N1 -175.9(5) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C4 C5 N1 C14 -49.9(7) . . . . ?
C4 C5 N1 C19 117.9(5) . . . . ?
C5 C6 C7 C2 1.9(9) . . . . ?
C6 C5 N1 C14 133.7(5) . . . . ?
C6 C5 N1 C19 -58.5(6) . . . . ?
C7 C2 C3 C4 -1.4(8) . . . . ?
C7 C2 O2 C1 179.7(5) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C15 176.9(5) . . . . ?
C9 C14 N1 C5 -33.1(7) . . . . ?
C9 C14 N1 C19 159.7(5) . . . . ?
C10 C9 C14 C13 0.6(7) . . . . ?
C10 C9 C14 N1 -179.2(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C15 C18 -179.0(5) . . . . ?
C10 C11 C15 S1 -3.7(6) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 C15 C18 C17 177.0(5) . . . . ?
C11 C15 S1 C16 -176.4(4) . . . . ?
C12 C11 C15 C18 -2.1(8) . . . . ?
C12 C11 C15 S1 173.3(4) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C12 C13 C14 N1 179.0(4) . . . . ?
C13 C14 N1 C5 147.1(5) . . . . ?
C13 C14 N1 C19 -20.0(7) . . . . ?
C14 C9 C10 C11 -0.1(8) . . . . ?
C15 C11 C12 C13 -177.0(4) . . . . ?
C16 C16 C17 C18 -179.4(6) 5_575 . . . ?
C16 C16 S1 C15 -179.9(5) 5_575 . . . ?
C16 C17 C18 C15 -2.0(7) . . . . ?
C17 C16 S1 C15 -0.9(4) . . . . ?
C18 C15 S1 C16 -0.2(4) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
C20 C19 N1 C5 -37.6(6) . . . . ?
C20 C19 N1 C14 130.1(5) . . . . ?
C20 C21 C22 C23 -1.6(8) . . . . ?
C20 C21 C22 O1 178.2(4) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C21 C22 O1 C25 -173.3(5) . . . . ?
C22 C23 C24 C19 0.3(8) . . . . ?
C23 C22 O1 C25 6.4(8) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
C24 C19 N1 C5 141.8(5) . . . . ?
C24 C19 N1 C14 -50.6(7) . . . . ?
N1 C5 C6 C7 174.4(5) . . . . ?
N1 C19 C20 C21 179.2(4) . . . . ?
N1 C19 C24 C23 -179.9(4) . . . . ?
O1 C22 C23 C24 -179.0(5) . . . . ?
O2 C2 C3 C4 178.3(5) . . . . ?
O2 C2 C7 C6 -179.8(5) . . . . ?
S1 C15 C18 C17 1.2(6) . . . . ?
S1 C16 C17 C18 1.8(6) . . . . ?
O3 C0AA O3 C0AA 0.001(1) 5_666 . . 5_666 ?

_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_ometpa-thth
_database_code_depnum_ccdc_archive 'CCDC 1446684'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H38 N2 O4 S2'
_chemical_formula_sum            'C46 H38 N2 O4 S2'
_chemical_formula_weight         746.90
_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                   11.0264(6)
_cell_length_b                   10.3433(14)
_cell_length_c                   17.0214(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.313(5)
_cell_angle_gamma                90
_cell_volume                     1938.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             784
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_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                4221
_reflns_number_total             5567
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0020(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.164
_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)+(0.0468P)²+1.1828P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1336
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_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
C1 C 0.6742(2) 1.0578(2) 0.39136(14) 0.0388(5) Uani 1 1 d . . . . .
H1A H 0.7351 1.0787 0.4337 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5972 1.1001 0.4018 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.7022 1.0886 0.3411 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.57325(16) 0.87579(19) 0.33102(11) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.51373(16) 0.95266(18) 0.27354(11) 0.0232(4) Uani 1 1 d . . . . .
H3 H 0.5263 1.0435 0.2735 0.028 Uiso 1 1 calc R . . . .
C4 C 0.43565(16) 0.89565(19) 0.21599(11) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.3973 0.9479 0.1759 0.029 Uiso 1 1 calc R . . . .
C5 C 0.41333(16) 0.76320(18) 0.21664(10) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.47012(18) 0.68770(19) 0.27660(11) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.4534 0.5977 0.2789 0.033 Uiso 1 1 calc R . . . .
C7 C 0.55036(19) 0.7431(2) 0.33253(11) 0.0287(4) Uani 1 1 d . . . . .
H7 H 0.5899 0.6906 0.3720 0.034 Uiso 1 1 calc R . . . .
C8 C 0.21047(16) 0.75420(17) 0.15010(10) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.14599(17) 0.77580(18) 0.21658(11) 0.0243(4) Uani 1 1 d . . . . .
H9 H 0.1826 0.7565 0.2671 0.029 Uiso 1 1 calc R . . . .
C10 C 0.02810(16) 0.82552(18) 0.21011(11) 0.0239(4) Uani 1 1 d . . . . .
H10 H -0.0151 0.8404 0.2559 0.029 Uiso 1 1 calc R . . . .
C11 C -0.21406(19) 0.9110(3) 0.18982(13) 0.0392(5) Uani 1 1 d . . . . .
H11A H -0.2956 0.9412 0.1727 0.059 Uiso 1 1 calc GR . . . .
H11B H -0.1766 0.9725 0.2277 0.059 Uiso 1 1 calc GR . . . .
H11C H -0.2198 0.8260 0.2147 0.059 Uiso 1 1 calc GR . . . .
C12 C -0.02554(16) 0.85304(19) 0.13613(11) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.03837(17) 0.8307(2) 0.06903(11) 0.0299(4) Uani 1 1 d . . . . .
H13 H 0.0016 0.8495 0.0185 0.036 Uiso 1 1 calc R . . . .
C14 C 0.15548(17) 0.7810(2) 0.07598(11) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.1983 0.7652 0.0301 0.034 Uiso 1 1 calc R . . . .
C15 C 0.35919(16) 0.58252(17) 0.12793(10) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.26824(16) 0.48942(18) 0.11184(10) 0.0232(4) Uani 1 1 d . . . . .
H16 H 0.1857 0.5101 0.1192 0.028 Uiso 1 1 calc R . . . .
C17 C 0.29843(16) 0.36707(18) 0.08511(10) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.2358 0.3053 0.0749 0.026 Uiso 1 1 calc R . . . .
C19 C 0.50886(16) 0.42725(17) 0.08771(10) 0.0208(3) Uani 1 1 d . . . . .
H19 H 0.5911 0.4069 0.0793 0.025 Uiso 1 1 calc R . . . .
C20 C 0.47985(16) 0.54982(18) 0.11445(10) 0.0216(3) Uani 1 1 d . . . . .
H20 H 0.5423 0.6121 0.1237 0.026 Uiso 1 1 calc R . . . .
C21 C 0.41861(15) 0.33268(17) 0.07289(9) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.44929(15) 0.20283(18) 0.04485(10) 0.0202(3) Uani 1 1 d . . . . .
C23 C 0.37493(16) 0.11459(18) 0.00528(11) 0.0241(4) Uani 1 1 d . . . . .
H23 H 0.2912 0.1285 -0.0083 0.029 Uiso 1 1 calc R . . . .
C24 C 0.56065(16) 0.00026(18) 0.01272(10) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.33230(14) 0.70573(16) 0.15772(9) 0.0249(3) Uani 1 1 d . . . . .
O1 O -0.14134(12) 0.90134(16) 0.12310(8) 0.0347(4) Uani 1 1 d . . . . .
O2 O 0.65678(13) 0.92114(14) 0.38786(9) 0.0342(3) Uani 1 1 d . . . . .
S1 S 0.59770(4) 0.14380(5) 0.06105(3) 0.02577(13) Uani 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.428(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.396(3) . ?
C2 O2 1.379(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C6 1.404(3) . ?
C5 N1 1.433(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(2) . ?
C8 C14 1.396(3) . ?
C8 N1 1.433(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.389(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 O1 1.431(2) . ?
C12 C13 1.396(3) . ?
C12 O1 1.377(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(3) . ?
C15 C20 1.404(2) . ?
C15 N1 1.409(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C21 1.399(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C21 1.408(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.471(2) . ?
C22 C23 1.377(2) . ?
C22 S1 1.7535(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.426(2) 3_655 ?
C24 C23 1.426(2) 3_655 ?
C24 C24 1.382(3) 3_655 ?
C24 S1 1.7347(18) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C3 C2 C7 119.67(17) . . ?
O2 C2 C3 124.49(17) . . ?
O2 C2 C7 115.83(17) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.82(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.79(17) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.80(17) . . ?
C4 C5 N1 120.40(17) . . ?
C6 C5 N1 120.80(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.67(18) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.17(18) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C14 119.24(16) . . ?
C9 C8 N1 120.26(16) . . ?
C14 C8 N1 120.49(16) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.86(17) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C12 C10 C9 119.51(16) . . ?
C12 C10 H10 120.2 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
C10 C12 C13 119.94(17) . . ?
O1 C12 C10 124.23(16) . . ?
O1 C12 C13 115.83(16) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.18(17) . . ?
C14 C13 H13 119.9 . . ?
C8 C14 H14 119.9 . . ?
C13 C14 C8 120.26(17) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 N1 121.80(16) . . ?
C20 C15 C16 118.36(16) . . ?
C20 C15 N1 119.84(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.34(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C21 121.75(16) . . ?
C21 C17 H17 119.1 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C21 121.24(16) . . ?
C21 C19 H19 119.4 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.73(16) . . ?
C19 C20 H20 119.6 . . ?
C17 C21 C19 117.55(16) . . ?
C17 C21 C22 121.18(16) . . ?
C19 C21 C22 121.26(15) . . ?
C21 C22 S1 119.79(13) . . ?
C23 C22 C21 128.49(16) . . ?
C23 C22 S1 111.72(14) . . ?
C22 C23 H23 124.2 . . ?
C22 C23 C24 111.55(16) . 3_655 ?
C24 C23 H23 124.2 3_655 . ?
C23 C24 S1 135.08(14) 3_655 . ?
C24 C24 C23 114.5(2) 3_655 3_655 ?
C24 C24 S1 110.43(18) 3_655 . ?
C8 N1 C5 117.49(14) . . ?
C15 N1 C5 119.42(15) . . ?
C15 N1 C8 119.97(15) . . ?
C12 O1 C11 117.03(16) . . ?
C2 O2 C1 116.68(16) . . ?
C24 S1 C22 91.80(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C3 C2 O2 C1 5.8(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 N1 179.49(16) . . . . ?
C4 C5 C6 C7 -2.3(3) . . . . ?
C4 C5 N1 C8 -57.3(2) . . . . ?
C4 C5 N1 C15 142.68(17) . . . . ?
C5 C6 C7 C2 1.7(3) . . . . ?
C6 C5 N1 C8 121.74(19) . . . . ?
C6 C5 N1 C15 -38.3(2) . . . . ?
C7 C2 C3 C4 -2.7(3) . . . . ?
C7 C2 O2 C1 -175.08(18) . . . . ?
C8 C9 C10 C12 0.4(3) . . . . ?
C9 C8 C14 C13 1.0(3) . . . . ?
C9 C8 N1 C5 -45.0(2) . . . . ?
C9 C8 N1 C15 114.9(2) . . . . ?
C9 C10 C12 C13 0.1(3) . . . . ?
C9 C10 C12 O1 179.52(18) . . . . ?
C10 C12 C13 C14 0.0(3) . . . . ?
C10 C12 O1 C11 -6.5(3) . . . . ?
C12 C13 C14 C8 -0.6(3) . . . . ?
C13 C12 O1 C11 172.9(2) . . . . ?
C14 C8 C9 C10 -0.9(3) . . . . ?
C14 C8 N1 C5 134.59(19) . . . . ?
C14 C8 N1 C15 -65.5(2) . . . . ?
C15 C16 C17 C21 -0.4(3) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C16 C15 N1 C5 140.42(18) . . . . ?
C16 C15 N1 C8 -19.1(3) . . . . ?
C16 C17 C21 C19 -0.8(3) . . . . ?
C16 C17 C21 C22 179.81(16) . . . . ?
C17 C21 C22 C23 21.4(3) . . . . ?
C17 C21 C22 S1 -158.58(14) . . . . ?
C19 C21 C22 C23 -157.98(18) . . . . ?
C19 C21 C22 S1 22.0(2) . . . . ?
C20 C15 C16 C17 1.6(3) . . . . ?
C20 C15 N1 C5 -38.9(2) . . . . ?
C20 C15 N1 C8 161.61(17) . . . . ?
C20 C19 C21 C17 0.8(2) . . . . ?
C20 C19 C21 C22 -179.80(16) . . . . ?
C21 C19 C20 C15 0.4(3) . . . . ?
C21 C22 C23 C24 179.20(16) . . . 3_655 ?
C21 C22 S1 C24 -178.97(14) . . . . ?
C23 C22 S1 C24 1.02(14) . . . . ?
C23 C24 S1 C22 179.9(2) 3_655 . . . ?
C24 C24 S1 C22 -0.96(19) 3_655 . . . ?
N1 C5 C6 C7 178.65(17) . . . . ?
N1 C8 C9 C10 178.67(17) . . . . ?
N1 C8 C14 C13 -178.57(18) . . . . ?
N1 C15 C16 C17 -177.70(16) . . . . ?
N1 C15 C20 C19 177.72(16) . . . . ?
O1 C12 C13 C14 -179.46(19) . . . . ?
O2 C2 C3 C4 176.47(17) . . . . ?
O2 C2 C7 C6 -178.38(17) . . . . ?
S1 C22 C23 C24 -0.8(2) . . . 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
