# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_965_rh-bit-2f
_database_code_depnum_ccdc_archive 'CCDC 2202193'
loop_
_audit_author_name
_audit_author_address
'Prof.Jayanty Subbalakshmi'
;Birla Institute of Technology and science, Hyderabad
India
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H33 N5 O4 S'
_chemical_formula_sum            'C35 H33 N5 O4 S'
_chemical_formula_weight         619.72
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.65490(10)
_cell_length_b                   24.1161(3)
_cell_length_c                   12.8100(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.908(2)
_cell_angle_gamma                90
_cell_volume                     3053.88(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18772
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.7700
_cell_measurement_theta_min      4.1400
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37072
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.782
_diffrn_reflns_theta_min         3.719
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  46.00   0.50    5.09    --    0.00   0.00  60.00  102
  2  ω     63.00  88.00   0.50    5.09    --    0.00  77.00 150.00   50
  3  ω    -30.00  56.00   0.50    5.09    --    0.00  77.00 150.00  172
  4  ω    -29.00  84.00   0.50    5.09    --    0.00  82.00   0.00  226
  5  ω    -88.00 -25.00   0.50    5.09    --    0.00   0.00  60.00  126
  6  ω     50.00  89.00   0.50    5.09    --    0.00  57.00  60.00   78
  7  ω     19.00 139.00   0.50   20.35    --  107.20 -82.00-150.00  240
  8  ω     48.00 140.00   0.50   20.35    --  107.20 -82.00  60.00  184
  9  ω     80.00 197.00   0.50   20.35    --  107.20  15.00 150.00  234
 10  ω     48.00 110.00   0.50   20.35    --  107.20 -82.00   0.00  124
 11  ω    112.00 138.00   0.50   20.35    --  107.20 -82.00   0.00   52
 12  ω     19.00  89.00   0.50   20.35    --  107.20 -30.00  90.00  140
 13  ω     19.00 125.00   0.50   20.35    --  107.20 -61.00-150.00  212
 14  ω     19.00  79.00   0.50   20.35    --  107.20 -15.00 -90.00  120
 15  ω    160.00 186.00   0.50   20.35    --  107.20  82.00  30.00   52
 16  ω     69.00 114.00   0.50   20.35    --  107.20 -82.00 -60.00   90
 17  ω     45.00 104.00   0.50   20.35    --  107.20 -82.00 150.00  118
 18  ω     93.00 183.00   0.50   20.35    --  107.20  61.00  60.00  180
 19  ω    103.00 135.00   0.50   20.35    --  107.20 -15.00 150.00   64
 20  ω     99.00 125.00   0.50   20.35    --  107.20 -15.00 -90.00   52
 21  ω     19.00  98.00   0.50   20.35    --  107.20 -15.00 150.00  158
 22  ω     18.00 131.00   0.50   20.35    --  107.20 -61.00   0.00  226
 23  ω     20.00  45.00   0.50   20.35    --  107.20 -15.00  60.00   50
 24  ω     87.00 112.00   0.50   20.35    --  107.20 -15.00  60.00   50
 25  ω     79.00 104.00   0.50   20.35    --  107.20 -82.00 120.00   50
 26  ω    100.00 125.00   0.50   20.35    --  107.20 -61.00-120.00   50
 27  ω     82.00 107.00   0.50   20.35    --  107.20 -82.00-180.00   50
 28  ω    103.00 143.00   0.50   20.35    --  107.20  82.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0645767000
_diffrn_orient_matrix_UB_12      0.0573474000
_diffrn_orient_matrix_UB_13      -0.0023802000
_diffrn_orient_matrix_UB_21      0.1415841000
_diffrn_orient_matrix_UB_22      0.0266384000
_diffrn_orient_matrix_UB_23      0.0452514000
_diffrn_orient_matrix_UB_31      -0.0080679000
_diffrn_orient_matrix_UB_32      0.0088291000
_diffrn_orient_matrix_UB_33      -0.1215353000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                11761
_reflns_number_total             12789
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 5220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.174(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         12789
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.038
_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)+(0.0910P)²+0.8800P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C49(H49A,
 H49B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C33(H33), C34(H34), C37(H37), C40(H40), C44(H44),
  C45(H45), C47(H47), C58(H58), C59(H59), C60(H60), C61(H61), C66(H66),
 C68(H68), C69(H69), C39(H39)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.59121(10) 0.49553(4) 1.06892(8) 0.0336(2) Uani 1 1 d . . . . .
O1 O 0.3001(3) 0.52545(10) 1.1468(2) 0.0309(6) Uani 1 1 d . . . . .
O2 O 0.4620(3) 0.56347(12) 0.7200(2) 0.0313(6) Uani 1 1 d . . . . .
O3 O 0.9727(3) 0.68179(16) 0.8731(4) 0.0547(9) Uani 1 1 d . . . . .
O4 O 0.7625(3) 0.68017(13) 0.7629(3) 0.0412(7) Uani 1 1 d . . . . .
N1 N 0.2505(3) 0.33127(13) 1.0934(3) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.3018(4) 0.71652(14) 1.2325(3) 0.0404(9) Uani 1 1 d . . . . .
N3 N 0.4223(3) 0.55082(13) 0.8850(2) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.7547(3) 0.50640(17) 1.1214(3) 0.0384(8) Uani 1 1 d . . . . .
N5 N 0.8568(4) 0.66426(14) 0.8470(3) 0.0347(7) Uani 1 1 d . . . . .
C1 C 0.2895(4) 0.48231(15) 1.0745(3) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.2732(4) 0.43091(15) 1.1157(3) 0.0271(7) Uani 1 1 d . . . . .
H2 H 0.2679 0.4283 1.1879 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2644(4) 0.38254(15) 1.0524(3) 0.0262(7) Uani 1 1 d . . . . .
C4 C 0.2738(4) 0.38901(15) 0.9458(3) 0.0280(7) Uani 1 1 d . . . . .
H4 H 0.2712 0.3572 0.9012 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2868(4) 0.44084(15) 0.9061(3) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.2906 0.4438 0.8334 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2945(3) 0.48941(15) 0.9682(3) 0.0249(7) Uani 1 1 d . . . . .
C7 C 0.3026(4) 0.54569(14) 0.9204(3) 0.0239(7) Uani 1 1 d . . . . .
C8 C 0.3055(4) 0.59059(15) 1.0039(3) 0.0252(7) Uani 1 1 d . . . . .
C9 C 0.3035(4) 0.64685(16) 0.9771(3) 0.0308(8) Uani 1 1 d . . . . .
H9 H 0.3031 0.6568 0.9053 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3020(4) 0.68844(16) 1.0501(3) 0.0327(8) Uani 1 1 d . . . . .
H10 H 0.2994 0.7261 1.0275 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3042(4) 0.67574(16) 1.1588(3) 0.0305(8) Uani 1 1 d . . . . .
C12 C 0.3077(4) 0.61927(15) 1.1864(3) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.3111 0.6088 1.2588 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3063(4) 0.57879(14) 1.1101(3) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.2363(4) 0.28137(16) 1.0261(4) 0.0344(8) Uani 1 1 d . . . . .
H14A H 0.2650 0.2491 1.0774 0.041 Uiso 1 1 calc R U . . .
H14B H 0.2985 0.2841 0.9850 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0941(5) 0.2706(2) 0.9413(4) 0.0448(10) Uani 1 1 d . . . . .
H15A H 0.0656 0.3015 0.8881 0.067 Uiso 1 1 calc R U . . .
H15B H 0.0316 0.2670 0.9810 0.067 Uiso 1 1 calc R U . . .
H15C H 0.0935 0.2362 0.9004 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2296(4) 0.32626(16) 1.1998(3) 0.0345(8) Uani 1 1 d . . . . .
H16A H 0.2947 0.3509 1.2559 0.041 Uiso 1 1 calc R U . . .
H16B H 0.2507 0.2877 1.2274 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0891(5) 0.3402(2) 1.1937(5) 0.0526(12) Uani 1 1 d . . . . .
H17A H 0.0238 0.3150 1.1409 0.079 Uiso 1 1 calc R U . . .
H17B H 0.0673 0.3785 1.1677 0.079 Uiso 1 1 calc R U . . .
H17C H 0.0850 0.3362 1.2684 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2966(5) 0.77494(16) 1.2021(4) 0.0374(9) Uani 1 1 d . . . . .
H18A H 0.2601 0.7965 1.2502 0.045 Uiso 1 1 calc R U . . .
H18B H 0.2339 0.7796 1.1230 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4340(5) 0.79785(19) 1.2152(5) 0.0472(11) Uani 1 1 d . . . . .
H19A H 0.4748 0.7742 1.1741 0.071 Uiso 1 1 calc R U . . .
H19B H 0.4925 0.7985 1.2951 0.071 Uiso 1 1 calc R U . . .
H19C H 0.4235 0.8356 1.1847 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2956(6) 0.70271(19) 1.3415(4) 0.0439(11) Uani 1 1 d . . . . .
H20A H 0.3257 0.7351 1.3921 0.053 Uiso 1 1 calc R U . . .
H20B H 0.3588 0.6718 1.3755 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1537(6) 0.6861(2) 1.3323(5) 0.0534(12) Uani 1 1 d . . . . .
H21A H 0.1219 0.6550 1.2797 0.080 Uiso 1 1 calc R U . . .
H21B H 0.0923 0.7176 1.3047 0.080 Uiso 1 1 calc R U . . .
H21C H 0.1559 0.6749 1.4065 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1886(4) 0.55440(14) 0.8078(3) 0.0256(7) Uani 1 1 d . . . . .
C23 C 0.0502(4) 0.55613(17) 0.7843(4) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.0156 0.5527 0.8425 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0355(5) 0.56301(19) 0.6731(4) 0.0442(11) Uani 1 1 d . . . . .
H24 H -0.1303 0.5648 0.6552 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0138(5) 0.5674(2) 0.5869(4) 0.0454(11) Uani 1 1 d . . . . .
H25 H -0.0477 0.5714 0.5113 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1508(4) 0.56589(17) 0.6102(3) 0.0347(8) Uani 1 1 d . . . . .
H26 H 0.1855 0.5689 0.5520 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2366(4) 0.55981(15) 0.7222(3) 0.0284(7) Uani 1 1 d . . . . .
C28 C 0.3851(4) 0.55809(14) 0.7694(3) 0.0258(7) Uani 1 1 d . . . . .
C29 C 0.5537(4) 0.54115(15) 0.9592(3) 0.0255(7) Uani 1 1 d . . . . .
C30 C 0.6756(4) 0.56535(16) 0.9630(3) 0.0274(7) Uani 1 1 d . . . . .
C31 C 0.7002(4) 0.60633(15) 0.8935(3) 0.0278(7) Uani 1 1 d . . . . .
H31 H 0.6285 0.6217 0.8312 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8310(4) 0.62288(16) 0.9198(4) 0.0309(8) Uani 1 1 d . . . . .
C33 C 0.9420(4) 0.60240(19) 1.0125(4) 0.0364(9) Uani 1 1 d . . . . .
H33 H 1.0305 0.6162 1.0273 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9215(4) 0.5630(2) 1.0803(4) 0.0387(9) Uani 1 1 d . . . . .
H34 H 0.9954 0.5488 1.1424 0.046 Uiso 1 1 calc R U . . .
C35 C 0.7867(4) 0.54318(18) 1.0571(4) 0.0328(8) Uani 1 1 d . . . . .
S2 S 0.30367(9) 0.50872(4) 0.39402(8) 0.0332(2) Uani 1 1 d . . . . .
O5 O 0.6271(3) 0.46983(11) 0.3228(2) 0.0324(6) Uani 1 1 d . . . . .
O6 O 0.4330(3) 0.44090(12) 0.7396(2) 0.0325(6) Uani 1 1 d . . . . .
O7 O 0.1405(4) 0.31114(14) 0.6805(3) 0.0463(8) Uani 1 1 d . . . . .
O8 O -0.0708(4) 0.31134(17) 0.5708(4) 0.0655(12) Uani 1 1 d . . . . .
N6 N 0.5708(4) 0.27962(15) 0.2261(3) 0.0354(7) Uani 1 1 d . . . . .
N7 N 0.7044(5) 0.66259(15) 0.3781(3) 0.0463(10) Uani 1 1 d . . . . .
N8 N 0.4750(3) 0.45163(12) 0.5754(2) 0.0232(6) Uani 1 1 d . . . . .
N9 N 0.1402(4) 0.49683(16) 0.3413(3) 0.0364(7) Uani 1 1 d . . . . .
N10 N 0.0457(4) 0.32885(15) 0.5991(4) 0.0418(9) Uani 1 1 d . . . . .
C36 C 0.5996(4) 0.41831(16) 0.3540(3) 0.0270(7) Uani 1 1 d . . . . .
C37 C 0.5963(4) 0.37659(16) 0.2786(3) 0.0297(8) Uani 1 1 d . . . . .
H37 H 0.6085 0.3857 0.2109 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5754(4) 0.32118(16) 0.3006(3) 0.0309(8) Uani 1 1 d . . . . .
C40 C 0.5605(4) 0.35289(16) 0.4755(4) 0.0332(8) Uani 1 1 d . . . . .
H40 H 0.5477 0.3442 0.5432 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5815(4) 0.40813(15) 0.4541(3) 0.0258(7) Uani 1 1 d . . . . .
C42 C 0.5925(4) 0.45361(15) 0.5378(3) 0.0259(7) Uani 1 1 d . . . . .
C43 C 0.6069(3) 0.50977(15) 0.4900(3) 0.0254(7) Uani 1 1 d . . . . .
C44 C 0.6072(4) 0.55917(16) 0.5468(3) 0.0290(7) Uani 1 1 d . . . . .
H44 H 0.5886 0.5578 0.6138 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6335(4) 0.60977(16) 0.5095(3) 0.0296(8) Uani 1 1 d . . . . .
H45 H 0.6301 0.6425 0.5496 0.036 Uiso 1 1 calc R U . . .
C46 C 0.6657(4) 0.61364(16) 0.4120(3) 0.0319(8) Uani 1 1 d . . . . .
C47 C 0.6595(4) 0.56422(17) 0.3522(3) 0.0328(8) Uani 1 1 d . . . . .
H47 H 0.6762 0.5652 0.2844 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6298(4) 0.51437(16) 0.3904(3) 0.0277(7) Uani 1 1 d . . . . .
C49 C 0.5725(6) 0.22171(19) 0.2586(4) 0.0493(12) Uani 1 1 d . . . . .
H49A H 0.5468 0.1984 0.1902 0.059 Uiso 1 1 calc R U . . .
H49B H 0.5035 0.2161 0.2922 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7076(8) 0.2026(2) 0.3411(5) 0.073(2) Uani 1 1 d . . . . .
H50A H 0.7699 0.1972 0.3018 0.110 Uiso 1 1 calc R U . . .
H50B H 0.6963 0.1675 0.3752 0.110 Uiso 1 1 calc R U . . .
H50C H 0.7445 0.2306 0.4000 0.110 Uiso 1 1 calc R U . . .
C51 C 0.5967(4) 0.29290(19) 0.1242(4) 0.0368(9) Uani 1 1 d . . . . .
H51A H 0.5440 0.3264 0.0893 0.044 Uiso 1 1 calc R U . . .
H51B H 0.5626 0.2620 0.0701 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7447(5) 0.3031(3) 0.1423(5) 0.0553(14) Uani 1 1 d . . . . .
H52A H 0.7511 0.3154 0.0716 0.083 Uiso 1 1 calc R U . . .
H52B H 0.7961 0.2687 0.1673 0.083 Uiso 1 1 calc R U . . .
H52C H 0.7818 0.3318 0.1998 0.083 Uiso 1 1 calc R U . . .
C53 C 0.7186(5) 0.71324(17) 0.4427(4) 0.0441(10) Uani 1 1 d . . . . .
H53A H 0.6466 0.7145 0.4740 0.053 Uiso 1 1 calc R U . . .
H53B H 0.7059 0.7455 0.3919 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8547(6) 0.7179(2) 0.5378(5) 0.0550(13) Uani 1 1 d . . . . .
H54A H 0.9265 0.7157 0.5076 0.082 Uiso 1 1 calc R U . . .
H54B H 0.8652 0.6876 0.5913 0.082 Uiso 1 1 calc R U . . .
H54C H 0.8606 0.7535 0.5763 0.082 Uiso 1 1 calc R U . . .
C55 C 0.7728(6) 0.6617(2) 0.2916(4) 0.0517(12) Uani 1 1 d . . . . .
H55A H 0.8390 0.6924 0.3076 0.062 Uiso 1 1 calc R U . . .
H55B H 0.8226 0.6263 0.2984 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6726(6) 0.6673(3) 0.1765(5) 0.0600(13) Uani 1 1 d . . . . .
H56A H 0.7191 0.6682 0.1234 0.090 Uiso 1 1 calc R U . . .
H56B H 0.6216 0.7018 0.1703 0.090 Uiso 1 1 calc R U . . .
H56C H 0.6103 0.6357 0.1591 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7065(4) 0.44286(15) 0.6503(3) 0.0287(8) Uani 1 1 d . . . . .
C58 C 0.8431(4) 0.43614(18) 0.6711(4) 0.0363(9) Uani 1 1 d . . . . .
H58 H 0.8764 0.4379 0.6119 0.044 Uiso 1 1 calc R U . . .
C59 C 0.9293(5) 0.4267(2) 0.7816(5) 0.0488(12) Uani 1 1 d . . . . .
H59 H 1.0231 0.4217 0.7978 0.059 Uiso 1 1 calc R U . . .
C60 C 0.8828(5) 0.4245(2) 0.8685(4) 0.0467(11) Uani 1 1 d . . . . .
H60 H 0.9450 0.4185 0.9432 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7446(5) 0.43110(18) 0.8482(4) 0.0390(9) Uani 1 1 d . . . . .
H61 H 0.7110 0.4299 0.9072 0.047 Uiso 1 1 calc R U . . .
C62 C 0.6595(4) 0.43955(15) 0.7360(3) 0.0307(8) Uani 1 1 d . . . . .
C63 C 0.5109(4) 0.44427(15) 0.6901(3) 0.0275(7) Uani 1 1 d . . . . .
C64 C 0.3426(4) 0.46112(16) 0.5000(3) 0.0260(7) Uani 1 1 d . . . . .
C65 C 0.2232(4) 0.43483(15) 0.4945(3) 0.0270(7) Uani 1 1 d . . . . .
C66 C 0.2007(4) 0.39155(16) 0.5598(3) 0.0299(8) Uani 1 1 d . . . . .
H66 H 0.2730 0.3757 0.6209 0.036 Uiso 1 1 calc R U . . .
C67 C 0.0709(4) 0.37352(17) 0.5315(4) 0.0333(8) Uani 1 1 d . . . . .
C68 C -0.0419(4) 0.39586(19) 0.4410(4) 0.0380(9) Uani 1 1 d . . . . .
H68 H -0.1301 0.3815 0.4252 0.046 Uiso 1 1 calc R U . . .
C69 C -0.0224(4) 0.43752(19) 0.3778(4) 0.0363(9) Uani 1 1 d . . . . .
H69 H -0.0971 0.4530 0.3181 0.044 Uiso 1 1 calc R U . . .
C70 C 0.1108(4) 0.45798(17) 0.4015(3) 0.0318(8) Uani 1 1 d . . . . .
C39 C 0.5576(5) 0.31037(17) 0.4029(4) 0.0358(9) Uani 1 1 d . . . . .
H39 H 0.5434 0.2734 0.4217 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N4 1.637(4) . ?
S1 C29 1.711(4) . ?
O1 C1 1.370(4) . ?
O1 C13 1.380(4) . ?
O2 C28 1.214(5) . ?
O3 N5 1.227(5) . ?
O4 N5 1.229(5) . ?
N1 C3 1.373(5) . ?
N1 C14 1.455(5) . ?
N1 C16 1.466(5) . ?
N2 C11 1.370(5) . ?
N2 C18 1.457(5) . ?
N2 C20 1.460(6) . ?
N3 C7 1.510(4) . ?
N3 C28 1.395(5) . ?
N3 C29 1.387(5) . ?
N4 C35 1.338(6) . ?
N5 C32 1.460(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.392(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(5) . ?
C3 C4 1.415(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C7 1.505(5) . ?
C7 C8 1.513(5) . ?
C7 C22 1.515(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(6) . ?
C11 C12 1.404(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.392(5) . ?
C22 C27 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C27 C28 1.468(5) . ?
C29 C30 1.408(5) . ?
C30 C31 1.418(5) . ?
C30 C35 1.440(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(5) . ?
C32 C33 1.416(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.358(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.436(6) . ?
S2 N9 1.641(4) . ?
S2 C64 1.707(4) . ?
O5 C36 1.370(4) . ?
O5 C48 1.373(4) . ?
O6 C63 1.221(5) . ?
O7 N10 1.226(5) . ?
O8 N10 1.230(5) . ?
N6 C38 1.372(5) . ?
N6 C49 1.455(6) . ?
N6 C51 1.467(6) . ?
N7 C46 1.373(5) . ?
N7 C53 1.451(6) . ?
N7 C55 1.536(7) . ?
N8 C42 1.501(4) . ?
N8 C63 1.384(5) . ?
N8 C64 1.400(5) . ?
N9 C70 1.323(5) . ?
N10 C67 1.469(6) . ?
C36 C37 1.386(5) . ?
C36 C41 1.387(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(6) . ?
C38 C39 1.418(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(5) . ?
C40 C39 1.376(6) . ?
C41 C42 1.508(5) . ?
C42 C43 1.517(5) . ?
C42 C57 1.521(5) . ?
C43 C44 1.395(5) . ?
C43 C48 1.390(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.417(6) . ?
C46 C47 1.405(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.506(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.511(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.469(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.388(6) . ?
C57 C62 1.369(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.405(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(6) . ?
C62 C63 1.473(6) . ?
C64 C65 1.399(5) . ?
C65 C66 1.413(5) . ?
C65 C70 1.449(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.364(6) . ?
C67 C68 1.427(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.354(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.424(6) . ?
C39 H39 0.9500 . ?

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
N4 S1 C29 96.95(18) . . ?
C1 O1 C13 118.7(3) . . ?
C3 N1 C14 121.4(3) . . ?
C3 N1 C16 120.4(3) . . ?
C14 N1 C16 117.7(3) . . ?
C11 N2 C18 121.2(4) . . ?
C11 N2 C20 120.9(3) . . ?
C18 N2 C20 117.7(3) . . ?
C28 N3 C7 113.1(3) . . ?
C29 N3 C7 122.0(3) . . ?
C29 N3 C28 124.3(3) . . ?
C35 N4 S1 109.3(3) . . ?
O3 N5 O4 122.8(4) . . ?
O3 N5 C32 118.1(4) . . ?
O4 N5 C32 119.1(3) . . ?
O1 C1 C2 114.4(3) . . ?
O1 C1 C6 123.0(3) . . ?
C2 C1 C6 122.6(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
N1 C3 C2 121.4(3) . . ?
N1 C3 C4 121.7(3) . . ?
C2 C3 C4 116.9(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(4) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 115.9(3) . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 121.5(3) . . ?
N3 C7 C8 110.9(3) . . ?
N3 C7 C22 99.7(3) . . ?
C6 C7 N3 112.3(3) . . ?
C6 C7 C8 110.3(3) . . ?
C6 C7 C22 111.4(3) . . ?
C8 C7 C22 111.8(3) . . ?
C9 C8 C7 121.8(3) . . ?
C13 C8 C7 122.5(3) . . ?
C13 C8 C9 115.7(3) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(4) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C10 121.6(4) . . ?
N2 C11 C12 121.9(4) . . ?
C12 C11 C10 116.5(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
O1 C13 C8 122.8(3) . . ?
C12 C13 O1 114.1(3) . . ?
C12 C13 C8 123.0(3) . . ?
N1 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
N1 C14 C15 114.9(4) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
N1 C16 C17 115.2(4) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
N2 C18 C19 112.6(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C21 112.5(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C7 128.2(4) . . ?
C27 C22 C7 111.6(3) . . ?
C27 C22 C23 120.3(4) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 121.2 . . ?
C25 C26 C27 117.5(4) . . ?
C27 C26 H26 121.2 . . ?
C22 C27 C26 122.2(4) . . ?
C22 C27 C28 109.4(3) . . ?
C26 C27 C28 128.3(4) . . ?
O2 C28 N3 125.9(4) . . ?
O2 C28 C27 128.0(3) . . ?
N3 C28 C27 106.1(3) . . ?
N3 C29 S1 122.5(3) . . ?
N3 C29 C30 129.5(3) . . ?
C30 C29 S1 108.0(3) . . ?
C29 C30 C31 130.6(4) . . ?
C29 C30 C35 109.5(3) . . ?
C31 C30 C35 119.8(3) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.4(4) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 N5 117.4(4) . . ?
C31 C32 C33 124.1(4) . . ?
C33 C32 N5 118.5(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
N4 C35 C30 116.2(4) . . ?
N4 C35 C34 124.0(4) . . ?
C34 C35 C30 119.7(4) . . ?
N9 S2 C64 96.61(18) . . ?
C36 O5 C48 118.8(3) . . ?
C38 N6 C49 120.6(4) . . ?
C38 N6 C51 119.3(4) . . ?
C49 N6 C51 118.5(4) . . ?
C46 N7 C53 121.5(4) . . ?
C46 N7 C55 119.6(4) . . ?
C53 N7 C55 116.5(4) . . ?
C63 N8 C42 114.3(3) . . ?
C63 N8 C64 124.2(3) . . ?
C64 N8 C42 121.3(3) . . ?
C70 N9 S2 109.3(3) . . ?
O7 N10 O8 123.5(4) . . ?
O7 N10 C67 118.9(4) . . ?
O8 N10 C67 117.7(4) . . ?
O5 C36 C37 114.1(3) . . ?
O5 C36 C41 123.3(3) . . ?
C37 C36 C41 122.6(3) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
N6 C38 C37 121.7(4) . . ?
N6 C38 C39 121.8(4) . . ?
C37 C38 C39 116.6(4) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.9(4) . . ?
C36 C41 C40 116.0(3) . . ?
C36 C41 C42 121.9(3) . . ?
C40 C41 C42 122.0(3) . . ?
N8 C42 C41 110.7(3) . . ?
N8 C42 C43 112.4(3) . . ?
N8 C42 C57 99.1(3) . . ?
C41 C42 C43 110.8(3) . . ?
C41 C42 C57 111.9(3) . . ?
C43 C42 C57 111.6(3) . . ?
C44 C43 C42 122.2(3) . . ?
C48 C43 C42 121.4(3) . . ?
C48 C43 C44 116.3(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.5(4) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
N7 C46 C45 122.4(4) . . ?
N7 C46 C47 121.0(4) . . ?
C47 C46 C45 116.6(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.4 . . ?
O5 C48 C43 123.2(3) . . ?
O5 C48 C47 114.3(3) . . ?
C47 C48 C43 122.5(3) . . ?
N6 C49 H49A 108.8 . . ?
N6 C49 H49B 108.8 . . ?
N6 C49 C50 113.7(5) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 H51A 108.5 . . ?
N6 C51 H51B 108.5 . . ?
N6 C51 C52 115.3(4) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.0 . . ?
N7 C53 H53B 109.0 . . ?
N7 C53 C54 112.8(4) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 H55A 109.4 . . ?
N7 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 N7 111.1(5) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C42 127.7(4) . . ?
C62 C57 C42 111.6(3) . . ?
C62 C57 C58 120.7(4) . . ?
C57 C58 H58 121.3 . . ?
C57 C58 C59 117.5(4) . . ?
C59 C58 H58 121.3 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(5) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 120.9(4) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 122.0 . . ?
C62 C61 C60 116.1(4) . . ?
C62 C61 H61 122.0 . . ?
C57 C62 C61 122.8(4) . . ?
C57 C62 C63 109.6(3) . . ?
C61 C62 C63 127.6(4) . . ?
O6 C63 N8 126.0(4) . . ?
O6 C63 C62 128.7(3) . . ?
N8 C63 C62 105.3(3) . . ?
N8 C64 S2 122.8(3) . . ?
C65 C64 S2 108.6(3) . . ?
C65 C64 N8 128.6(3) . . ?
C64 C65 C66 131.0(4) . . ?
C64 C65 C70 108.9(3) . . ?
C66 C65 C70 120.0(3) . . ?
C65 C66 H66 121.4 . . ?
C67 C66 C65 117.2(4) . . ?
C67 C66 H66 121.4 . . ?
C66 C67 N10 117.9(4) . . ?
C66 C67 C68 123.9(4) . . ?
C68 C67 N10 118.2(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.7(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.5(4) . . ?
C70 C69 H69 120.3 . . ?
N9 C70 C65 116.7(4) . . ?
N9 C70 C69 123.7(4) . . ?
C69 C70 C65 119.6(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.6 . . ?

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 N4 C35 C30 1.9(5) . . . . ?
S1 N4 C35 C34 178.6(4) . . . . ?
S1 C29 C30 C31 -178.3(3) . . . . ?
S1 C29 C30 C35 -0.1(4) . . . . ?
O1 C1 C2 C3 -178.3(3) . . . . ?
O1 C1 C6 C5 177.9(3) . . . . ?
O1 C1 C6 C7 -4.3(5) . . . . ?
O3 N5 C32 C31 176.0(4) . . . . ?
O3 N5 C32 C33 -4.0(6) . . . . ?
O4 N5 C32 C31 -3.8(5) . . . . ?
O4 N5 C32 C33 176.2(4) . . . . ?
N1 C3 C4 C5 179.5(3) . . . . ?
N2 C11 C12 C13 178.1(4) . . . . ?
N3 C7 C8 C9 59.5(4) . . . . ?
N3 C7 C8 C13 -122.5(4) . . . . ?
N3 C7 C22 C23 -177.9(4) . . . . ?
N3 C7 C22 C27 3.5(4) . . . . ?
N3 C29 C30 C31 0.3(7) . . . . ?
N3 C29 C30 C35 178.5(4) . . . . ?
N4 S1 C29 N3 -177.7(3) . . . . ?
N4 S1 C29 C30 1.0(3) . . . . ?
N5 C32 C33 C34 -178.6(4) . . . . ?
C1 O1 C13 C8 -1.6(5) . . . . ?
C1 O1 C13 C12 175.9(3) . . . . ?
C1 C2 C3 N1 178.9(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C6 C7 N3 124.7(4) . . . . ?
C1 C6 C7 C8 0.5(5) . . . . ?
C1 C6 C7 C22 -124.3(4) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C2 C1 C6 C7 175.7(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 N1 C14 C15 -81.3(5) . . . . ?
C3 N1 C16 C17 76.0(5) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C5 C6 C7 N3 -57.6(4) . . . . ?
C5 C6 C7 C8 178.2(3) . . . . ?
C5 C6 C7 C22 53.4(4) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C6 C7 C8 C9 -175.5(3) . . . . ?
C6 C7 C8 C13 2.5(5) . . . . ?
C6 C7 C22 C23 63.4(5) . . . . ?
C6 C7 C22 C27 -115.2(3) . . . . ?
C7 N3 C28 O2 179.7(3) . . . . ?
C7 N3 C28 C27 1.6(4) . . . . ?
C7 N3 C29 S1 29.9(5) . . . . ?
C7 N3 C29 C30 -148.6(4) . . . . ?
C7 C8 C9 C10 178.0(4) . . . . ?
C7 C8 C13 O1 -2.1(5) . . . . ?
C7 C8 C13 C12 -179.4(4) . . . . ?
C7 C22 C23 C24 -178.1(4) . . . . ?
C7 C22 C27 C26 177.3(3) . . . . ?
C7 C22 C27 C28 -2.8(4) . . . . ?
C8 C7 C22 C23 -60.6(5) . . . . ?
C8 C7 C22 C27 120.7(3) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C8 C13 O1 176.0(4) . . . . ?
C9 C8 C13 C12 -1.3(5) . . . . ?
C9 C10 C11 N2 -179.5(4) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
C11 N2 C18 C19 -80.7(5) . . . . ?
C11 N2 C20 C21 -78.0(6) . . . . ?
C11 C12 C13 O1 -175.5(3) . . . . ?
C11 C12 C13 C8 2.0(6) . . . . ?
C13 O1 C1 C2 -175.1(3) . . . . ?
C13 O1 C1 C6 4.8(5) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C14 N1 C3 C2 177.6(3) . . . . ?
C14 N1 C3 C4 -3.9(5) . . . . ?
C14 N1 C16 C17 -95.3(4) . . . . ?
C16 N1 C3 C2 6.7(5) . . . . ?
C16 N1 C3 C4 -174.8(4) . . . . ?
C16 N1 C14 C15 89.8(5) . . . . ?
C18 N2 C11 C10 0.0(7) . . . . ?
C18 N2 C11 C12 -179.3(4) . . . . ?
C18 N2 C20 C21 98.3(5) . . . . ?
C20 N2 C11 C10 176.1(4) . . . . ?
C20 N2 C11 C12 -3.2(7) . . . . ?
C20 N2 C18 C19 103.1(5) . . . . ?
C22 C7 C8 C9 -50.9(5) . . . . ?
C22 C7 C8 C13 127.1(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C22 C27 C28 O2 -177.3(4) . . . . ?
C22 C27 C28 N3 0.7(4) . . . . ?
C23 C22 C27 C26 -1.4(6) . . . . ?
C23 C22 C27 C28 178.5(3) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C22 1.1(6) . . . . ?
C25 C26 C27 C28 -178.8(4) . . . . ?
C26 C27 C28 O2 2.6(7) . . . . ?
C26 C27 C28 N3 -179.4(4) . . . . ?
C27 C22 C23 C24 0.4(6) . . . . ?
C28 N3 C7 C6 115.0(3) . . . . ?
C28 N3 C7 C8 -121.0(3) . . . . ?
C28 N3 C7 C22 -3.1(4) . . . . ?
C28 N3 C29 S1 -140.5(3) . . . . ?
C28 N3 C29 C30 41.1(6) . . . . ?
C29 S1 N4 C35 -1.7(3) . . . . ?
C29 N3 C7 C6 -56.3(4) . . . . ?
C29 N3 C7 C8 67.6(4) . . . . ?
C29 N3 C7 C22 -174.4(3) . . . . ?
C29 N3 C28 O2 -9.2(6) . . . . ?
C29 N3 C28 C27 172.8(3) . . . . ?
C29 C30 C31 C32 178.4(4) . . . . ?
C29 C30 C35 N4 -1.2(5) . . . . ?
C29 C30 C35 C34 -178.0(4) . . . . ?
C30 C31 C32 N5 178.8(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C30 C35 N4 177.3(4) . . . . ?
C31 C30 C35 C34 0.4(6) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C33 C34 C35 N4 -176.9(4) . . . . ?
C33 C34 C35 C30 -0.3(7) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?
S2 N9 C70 C65 -1.1(5) . . . . ?
S2 N9 C70 C69 -179.5(3) . . . . ?
S2 C64 C65 C66 177.7(4) . . . . ?
S2 C64 C65 C70 -0.4(4) . . . . ?
O5 C36 C37 C38 177.2(3) . . . . ?
O5 C36 C41 C40 -177.0(4) . . . . ?
O5 C36 C41 C42 -0.6(6) . . . . ?
O7 N10 C67 C66 2.9(6) . . . . ?
O7 N10 C67 C68 -176.5(4) . . . . ?
O8 N10 C67 C66 -177.4(4) . . . . ?
O8 N10 C67 C68 3.2(6) . . . . ?
N6 C38 C39 C40 -179.0(4) . . . . ?
N7 C46 C47 C48 175.5(4) . . . . ?
N8 C42 C43 C44 50.0(4) . . . . ?
N8 C42 C43 C48 -134.4(3) . . . . ?
N8 C42 C57 C58 175.6(4) . . . . ?
N8 C42 C57 C62 -3.7(4) . . . . ?
N8 C64 C65 C66 -1.2(7) . . . . ?
N8 C64 C65 C70 -179.3(4) . . . . ?
N9 S2 C64 N8 178.8(3) . . . . ?
N9 S2 C64 C65 -0.1(3) . . . . ?
N10 C67 C68 C69 179.2(4) . . . . ?
C36 O5 C48 C43 0.6(5) . . . . ?
C36 O5 C48 C47 179.5(3) . . . . ?
C36 C37 C38 N6 179.4(4) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C36 C41 C42 N8 132.4(3) . . . . ?
C36 C41 C42 C43 7.1(5) . . . . ?
C36 C41 C42 C57 -118.2(4) . . . . ?
C37 C36 C41 C40 0.4(6) . . . . ?
C37 C36 C41 C42 176.8(3) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 N6 C49 C50 -71.9(6) . . . . ?
C38 N6 C51 C52 75.3(5) . . . . ?
C40 C41 C42 N8 -51.4(5) . . . . ?
C40 C41 C42 C43 -176.7(4) . . . . ?
C40 C41 C42 C57 58.1(5) . . . . ?
C41 C36 C37 C38 -0.5(6) . . . . ?
C41 C40 C39 C38 -0.4(7) . . . . ?
C41 C42 C43 C44 174.4(3) . . . . ?
C41 C42 C43 C48 -10.0(5) . . . . ?
C41 C42 C57 C58 58.9(5) . . . . ?
C41 C42 C57 C62 -120.4(3) . . . . ?
C42 N8 C63 O6 -179.3(3) . . . . ?
C42 N8 C63 C62 -1.3(4) . . . . ?
C42 N8 C64 S2 -36.8(5) . . . . ?
C42 N8 C64 C65 141.9(4) . . . . ?
C42 C43 C44 C45 173.5(4) . . . . ?
C42 C43 C48 O5 6.8(5) . . . . ?
C42 C43 C48 C47 -171.9(4) . . . . ?
C42 C57 C58 C59 179.9(4) . . . . ?
C42 C57 C62 C61 -178.6(4) . . . . ?
C42 C57 C62 C63 3.3(4) . . . . ?
C43 C42 C57 C58 -65.8(5) . . . . ?
C43 C42 C57 C62 114.8(4) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C44 C43 C48 O5 -177.3(3) . . . . ?
C44 C43 C48 C47 3.9(6) . . . . ?
C44 C45 C46 N7 -173.9(4) . . . . ?
C44 C45 C46 C47 4.4(6) . . . . ?
C45 C46 C47 C48 -2.9(6) . . . . ?
C46 N7 C53 C54 84.0(6) . . . . ?
C46 N7 C55 C56 92.0(5) . . . . ?
C46 C47 C48 O5 179.8(4) . . . . ?
C46 C47 C48 C43 -1.3(6) . . . . ?
C48 O5 C36 C37 178.6(3) . . . . ?
C48 O5 C36 C41 -3.8(5) . . . . ?
C48 C43 C44 C45 -2.3(6) . . . . ?
C49 N6 C38 C37 169.3(4) . . . . ?
C49 N6 C38 C39 -11.5(6) . . . . ?
C49 N6 C51 C52 -90.4(5) . . . . ?
C51 N6 C38 C37 3.8(6) . . . . ?
C51 N6 C38 C39 -176.9(4) . . . . ?
C51 N6 C49 C50 93.7(5) . . . . ?
C53 N7 C46 C45 1.9(7) . . . . ?
C53 N7 C46 C47 -176.4(4) . . . . ?
C53 N7 C55 C56 -105.0(5) . . . . ?
C55 N7 C46 C45 164.1(4) . . . . ?
C55 N7 C46 C47 -14.2(7) . . . . ?
C55 N7 C53 C54 -78.7(5) . . . . ?
C57 C42 C43 C44 -60.3(4) . . . . ?
C57 C42 C43 C48 115.4(4) . . . . ?
C57 C58 C59 C60 -0.6(7) . . . . ?
C57 C62 C63 O6 176.7(4) . . . . ?
C57 C62 C63 N8 -1.3(4) . . . . ?
C58 C57 C62 C61 2.0(6) . . . . ?
C58 C57 C62 C63 -176.1(4) . . . . ?
C58 C59 C60 C61 0.8(7) . . . . ?
C59 C60 C61 C62 0.3(7) . . . . ?
C60 C61 C62 C57 -1.7(6) . . . . ?
C60 C61 C62 C63 176.0(4) . . . . ?
C61 C62 C63 O6 -1.3(7) . . . . ?
C61 C62 C63 N8 -179.3(4) . . . . ?
C62 C57 C58 C59 -0.8(6) . . . . ?
C63 N8 C42 C41 120.6(3) . . . . ?
C63 N8 C42 C43 -115.0(3) . . . . ?
C63 N8 C42 C57 3.0(4) . . . . ?
C63 N8 C64 S2 137.8(3) . . . . ?
C63 N8 C64 C65 -43.5(6) . . . . ?
C64 S2 N9 C70 0.7(3) . . . . ?
C64 N8 C42 C41 -64.3(4) . . . . ?
C64 N8 C42 C43 60.1(4) . . . . ?
C64 N8 C42 C57 178.1(3) . . . . ?
C64 N8 C63 O6 5.8(6) . . . . ?
C64 N8 C63 C62 -176.2(3) . . . . ?
C64 C65 C66 C67 -178.2(4) . . . . ?
C64 C65 C70 N9 1.0(5) . . . . ?
C64 C65 C70 C69 179.4(4) . . . . ?
C65 C66 C67 N10 -179.5(3) . . . . ?
C65 C66 C67 C68 -0.2(6) . . . . ?
C66 C65 C70 N9 -177.3(4) . . . . ?
C66 C65 C70 C69 1.1(6) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C67 C68 C69 C70 0.9(7) . . . . ?
C68 C69 C70 N9 176.9(4) . . . . ?
C68 C69 C70 C65 -1.4(6) . . . . ?
C70 C65 C66 C67 -0.3(6) . . . . ?
C39 C40 C41 C36 0.1(6) . . . . ?
C39 C40 C41 C42 -176.4(4) . . . . ?

_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 2.597
_oxdiff_exptl_absorpt_empirical_full_min 0.585
# start Validation Reply Form
_vrf_PLAT230_exp_965_rh-bit-2f   
;
PROBLEM: Hirshfeld Test Diff for    N7       --C55      .        7.3 s.u.  
RESPONSE: No contamination of atoms and chemically N and C are correct
;
