# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_cazszn_2
_database_code_depnum_ccdc_archive 'CCDC 2048593'
loop_
_audit_author_name
_audit_author_address
'zhongwei man'
;Capital Normal University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-10-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H23 N5 S'
_chemical_formula_sum            'C34 H23 N5 S'
_chemical_formula_weight         533.63
_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'
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      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                   10.3589(3)
_cell_length_b                   11.2429(2)
_cell_length_c                   23.5516(7)
_cell_angle_alpha                89.688(2)
_cell_angle_beta                 78.968(2)
_cell_angle_gamma                87.836(2)
_cell_volume                     2690.30(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7750
_cell_measurement_theta_min      3.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.892
_diffrn_reflns_theta_min         3.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00   3.00   1.00    1.00    --  -40.73  37.00  30.00   56
  2  ω      9.00  53.00   1.00    1.00    --   40.73 -99.00-180.00   44
  3  ω     32.00  85.00   1.00    1.00    --   40.73-125.00 -60.00   53
  4  ω     72.00 109.00   1.00    2.00    --  107.58 -94.00-150.00   37
  5  ω     65.00  91.00   1.00    2.00    --  107.58 -94.00-180.00   26
  6  ω     35.00 137.00   1.00    2.00    --  107.58 -61.00-150.00  102
  7  ω     75.00 107.00   1.00    2.00    --  107.58 -94.00 -60.00   32
  8  ω     41.00 137.00   1.00    2.00    --  107.58 -61.00 -30.00   96
  9  ω     84.00 122.00   1.00    2.00    --  107.58-125.00  90.00   38
 10  ω     53.00  79.00   1.00    2.00    --  107.58-125.00  90.00   26
 11  ω     32.00 132.00   1.00    2.00    --  107.58 -77.00  90.00  100
 12  ω     96.00 176.00   1.00    2.00    --  107.58  45.00 -90.00   80
 13  ω    104.00 145.00   1.00    2.00    --  107.58  45.00 -60.00   41
 14  ω     39.00 127.00   1.00    2.00    --  107.58 -30.00  90.00   88
 15  ω     36.00 160.00   1.00    2.00    --  107.58 -15.00 -90.00  124
 16  ω     32.00  85.00   1.00    1.00    --   40.73-125.00 120.00   53
 17  ω   -129.00  41.00   1.00    1.00    --  -40.73   0.00-180.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1290587000
_diffrn_orient_matrix_UB_12      -0.0760363000
_diffrn_orient_matrix_UB_13      -0.0077770000
_diffrn_orient_matrix_UB_21      -0.0215522000
_diffrn_orient_matrix_UB_22      -0.0196479000
_diffrn_orient_matrix_UB_23      0.0658783000
_diffrn_orient_matrix_UB_31      -0.0766119000
_diffrn_orient_matrix_UB_32      -0.1124074000
_diffrn_orient_matrix_UB_33      -0.0064021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8704
_reflns_number_total             10589
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.031
_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)+(0.0585P)²+0.1738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1157
_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:
 C33(H33A,H33B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C45(H45), C47(H47), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60), C62(H62),
  C63(H63), C65(H65), C66(H66), C67(H67), C68(H68)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.18439(4) 0.75804(4) 0.41795(2) 0.03492(11) Uani 1 1 d . . . . .
N1 N -0.15584(14) 0.93856(14) 0.14768(6) 0.0344(3) Uani 1 1 d . . . . .
N2 N 0.09138(14) 0.79846(14) 0.37328(6) 0.0333(3) Uani 1 1 d . . . . .
N3 N 0.09025(13) 0.79151(12) 0.47906(6) 0.0300(3) Uani 1 1 d . . . . .
N4 N -0.46842(15) 0.88819(13) 0.60352(7) 0.0356(3) Uani 1 1 d . . . . .
N5 N -0.12459(16) 0.72485(15) 0.96471(7) 0.0414(4) Uani 1 1 d . . . . .
C1 C -0.26780(16) 1.08347(16) 0.20709(7) 0.0315(3) Uani 1 1 d . . . . .
C2 C -0.33961(17) 1.19034(16) 0.21950(8) 0.0369(4) Uani 1 1 d . . . . .
H2 H -0.362688 1.218155 0.257340 0.044 Uiso 1 1 calc R U . . .
C3 C -0.37608(18) 1.25457(19) 0.17423(10) 0.0456(5) Uani 1 1 d . . . . .
H3 H -0.424293 1.326080 0.181818 0.055 Uiso 1 1 calc R U . . .
C4 C -0.34120(19) 1.2130(2) 0.11753(9) 0.0495(5) Uani 1 1 d . . . . .
H4 H -0.367422 1.257372 0.087998 0.059 Uiso 1 1 calc R U . . .
C5 C -0.26887(19) 1.1079(2) 0.10391(8) 0.0443(5) Uani 1 1 d . . . . .
H5 H -0.246193 1.081140 0.065882 0.053 Uiso 1 1 calc R U . . .
C6 C -0.23083(17) 1.04307(17) 0.14924(7) 0.0349(4) Uani 1 1 d . . . . .
C7 C -0.21087(15) 0.99761(14) 0.24185(7) 0.0284(3) Uani 1 1 d . . . . .
C8 C -0.21002(15) 0.99034(14) 0.30070(7) 0.0277(3) Uani 1 1 d . . . . .
H8 H -0.257624 1.046337 0.326090 0.033 Uiso 1 1 calc R U . . .
C9 C -0.13747(15) 0.89871(14) 0.32148(7) 0.0271(3) Uani 1 1 d . . . . .
C10 C -0.06835(16) 0.81321(14) 0.28205(7) 0.0307(3) Uani 1 1 d . . . . .
H10 H -0.020638 0.751640 0.295983 0.037 Uiso 1 1 calc R U . . .
C11 C -0.06945(17) 0.81825(15) 0.22355(7) 0.0323(3) Uani 1 1 d . . . . .
H11 H -0.023723 0.761068 0.198295 0.039 Uiso 1 1 calc R U . . .
C12 C -0.14097(16) 0.91136(15) 0.20343(7) 0.0296(3) Uani 1 1 d . . . . .
C13 C -0.13311(15) 0.89304(14) 0.38380(7) 0.0262(3) Uani 1 1 d . . . . .
C14 C -0.23414(16) 0.94070(14) 0.42553(7) 0.0293(3) Uani 1 1 d . . . . .
H14 H -0.306110 0.977516 0.413436 0.035 Uiso 1 1 calc R U . . .
C15 C -0.23382(16) 0.93642(15) 0.48535(7) 0.0303(3) Uani 1 1 d . . . . .
H15 H -0.305224 0.970740 0.510723 0.036 Uiso 1 1 calc R U . . .
C16 C -0.13229(16) 0.88361(14) 0.50796(7) 0.0274(3) Uani 1 1 d . . . . .
C17 C -0.02210(15) 0.83866(14) 0.46598(7) 0.0264(3) Uani 1 1 d . . . . .
C18 C -0.02274(15) 0.84250(14) 0.40526(7) 0.0265(3) Uani 1 1 d . . . . .
C19 C -0.12519(16) 0.86935(14) 0.56869(7) 0.0292(3) Uani 1 1 d . . . . .
H19 H -0.040910 0.860422 0.576748 0.035 Uiso 1 1 calc R U . . .
C20 C -0.22488(16) 0.86736(14) 0.61499(7) 0.0272(3) Uani 1 1 d . . . . .
C21 C -0.36002(16) 0.87828(14) 0.60749(7) 0.0283(3) Uani 1 1 d . . . . .
C22 C -0.20608(16) 0.84724(14) 0.67504(7) 0.0276(3) Uani 1 1 d . . . . .
C23 C -0.30920(16) 0.80927(16) 0.71761(7) 0.0330(4) Uani 1 1 d . . . . .
H23 H -0.391371 0.799183 0.708280 0.040 Uiso 1 1 calc R U . . .
C24 C -0.29147(17) 0.78648(16) 0.77314(7) 0.0344(4) Uani 1 1 d . . . . .
H24 H -0.362176 0.761065 0.800439 0.041 Uiso 1 1 calc R U . . .
C25 C -0.17141(16) 0.80027(14) 0.78959(7) 0.0287(3) Uani 1 1 d . . . . .
C26 C -0.06933(19) 0.84128(19) 0.74759(8) 0.0427(5) Uani 1 1 d . . . . .
H26 H 0.011944 0.853695 0.757380 0.051 Uiso 1 1 calc R U . . .
C27 C -0.08624(19) 0.86388(19) 0.69173(8) 0.0422(4) Uani 1 1 d . . . . .
H27 H -0.015960 0.890821 0.664672 0.051 Uiso 1 1 calc R U . . .
C28 C -0.15405(17) 0.77501(14) 0.84960(7) 0.0302(3) Uani 1 1 d . . . . .
C29 C -0.2611(2) 0.7730(2) 0.89549(9) 0.0522(5) Uani 1 1 d . . . . .
H29 H -0.345816 0.789175 0.889010 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2412(2) 0.7471(2) 0.95059(9) 0.0584(6) Uani 1 1 d . . . . .
H30 H -0.315068 0.745037 0.980042 0.070 Uiso 1 1 calc R U . . .
C31 C -0.02196(18) 0.72789(16) 0.92087(8) 0.0359(4) Uani 1 1 d . . . . .
H31 H 0.061544 0.712948 0.928985 0.043 Uiso 1 1 calc R U . . .
C32 C -0.03163(17) 0.75183(15) 0.86404(7) 0.0324(3) Uani 1 1 d . . . . .
H32 H 0.044010 0.752406 0.835488 0.039 Uiso 1 1 calc R U . . .
C33 C -0.08885(19) 0.87610(18) 0.09567(8) 0.0406(4) Uani 1 1 d . . . . .
H33A H -0.141031 0.886217 0.065778 0.049 Uiso 1 1 calc R U . . .
H33B H -0.082568 0.791734 0.104029 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0484(2) 0.9200(2) 0.07303(10) 0.0527(5) Uani 1 1 d . . . . .
H34A H 0.087890 0.875973 0.038889 0.079 Uiso 1 1 calc R U . . .
H34B H 0.101260 0.908568 0.102088 0.079 Uiso 1 1 calc R U . . .
H34C H 0.042790 1.003043 0.063813 0.079 Uiso 1 1 calc R U . . .
S2 S 0.29275(4) 0.70868(4) 0.56539(2) 0.02982(10) Uani 1 1 d . . . . .
N6 N 0.53800(13) 0.81284(12) 0.22343(6) 0.0284(3) Uani 1 1 d . . . . .
N7 N 0.36891(13) 0.72009(12) 0.49922(6) 0.0285(3) Uani 1 1 d . . . . .
N8 N 0.40700(13) 0.64742(12) 0.59497(6) 0.0273(3) Uani 1 1 d . . . . .
N9 N 1.00009(16) 0.54760(18) 0.57661(7) 0.0478(4) Uani 1 1 d . . . . .
N10 N 0.78250(17) 0.39339(15) 0.99858(7) 0.0427(4) Uani 1 1 d . . . . .
C35 C 0.3182(2) 0.87282(18) 0.20323(11) 0.0512(5) Uani 1 1 d . . . . .
H35A H 0.319256 0.806009 0.177920 0.077 Uiso 1 1 calc R U . . .
H35B H 0.270112 0.938685 0.190064 0.077 Uiso 1 1 calc R U . . .
H35C H 0.276631 0.851700 0.241774 0.077 Uiso 1 1 calc R U . . .
C36 C 0.45851(18) 0.90775(15) 0.20314(8) 0.0336(4) Uani 1 1 d . . . . .
H36A H 0.499609 0.929630 0.164148 0.040 Uiso 1 1 calc R U . . .
H36B H 0.456542 0.977101 0.227657 0.040 Uiso 1 1 calc R U . . .
C37 C 0.60982(15) 0.72344(14) 0.18984(7) 0.0274(3) Uani 1 1 d . . . . .
C38 C 0.66142(15) 0.64065(14) 0.22584(7) 0.0261(3) Uani 1 1 d . . . . .
C39 C 0.73497(16) 0.54112(15) 0.20118(7) 0.0314(3) Uani 1 1 d . . . . .
H39 H 0.768276 0.484999 0.224288 0.038 Uiso 1 1 calc R U . . .
C40 C 0.75762(17) 0.52724(16) 0.14147(8) 0.0359(4) Uani 1 1 d . . . . .
H40 H 0.806426 0.461083 0.124581 0.043 Uiso 1 1 calc R U . . .
C41 C 0.70818(18) 0.61121(16) 0.10641(7) 0.0356(4) Uani 1 1 d . . . . .
H41 H 0.725976 0.600567 0.066499 0.043 Uiso 1 1 calc R U . . .
C42 C 0.63331(17) 0.70981(15) 0.12982(7) 0.0325(3) Uani 1 1 d . . . . .
H42 H 0.599781 0.765122 0.106398 0.039 Uiso 1 1 calc R U . . .
C43 C 0.54085(15) 0.78815(14) 0.28064(7) 0.0262(3) Uani 1 1 d . . . . .
C44 C 0.48222(16) 0.85234(14) 0.32991(7) 0.0290(3) Uani 1 1 d . . . . .
H44 H 0.432292 0.921869 0.327098 0.035 Uiso 1 1 calc R U . . .
C45 C 0.50037(15) 0.80984(14) 0.38282(7) 0.0271(3) Uani 1 1 d . . . . .
H45 H 0.462348 0.852357 0.415957 0.032 Uiso 1 1 calc R U . . .
C46 C 0.57465(15) 0.70396(13) 0.38870(7) 0.0248(3) Uani 1 1 d . . . . .
C47 C 0.63369(15) 0.64090(13) 0.33884(7) 0.0251(3) Uani 1 1 d . . . . .
H47 H 0.683747 0.571493 0.341748 0.030 Uiso 1 1 calc R U . . .
C48 C 0.61698(14) 0.68283(13) 0.28462(7) 0.0243(3) Uani 1 1 d . . . . .
C49 C 0.59348(15) 0.66299(13) 0.44625(7) 0.0247(3) Uani 1 1 d . . . . .
C50 C 0.49191(15) 0.67429(13) 0.49715(7) 0.0248(3) Uani 1 1 d . . . . .
C51 C 0.51360(15) 0.63319(13) 0.55237(7) 0.0242(3) Uani 1 1 d . . . . .
C52 C 0.63885(15) 0.58337(13) 0.55967(7) 0.0247(3) Uani 1 1 d . . . . .
C53 C 0.73364(15) 0.57197(14) 0.50936(7) 0.0273(3) Uani 1 1 d . . . . .
H53 H 0.815608 0.537756 0.511684 0.033 Uiso 1 1 calc R U . . .
C54 C 0.71057(15) 0.61015(14) 0.45501(7) 0.0270(3) Uani 1 1 d . . . . .
H54 H 0.778275 0.599110 0.423096 0.032 Uiso 1 1 calc R U . . .
C55 C 0.65558(15) 0.55318(13) 0.61767(7) 0.0259(3) Uani 1 1 d . . . . .
H55 H 0.577734 0.546262 0.644506 0.031 Uiso 1 1 calc R U . . .
C56 C 0.76716(15) 0.53340(13) 0.63899(7) 0.0253(3) Uani 1 1 d . . . . .
C57 C 0.89508(16) 0.54216(16) 0.60289(7) 0.0315(3) Uani 1 1 d . . . . .
C58 C 0.76916(15) 0.50694(13) 0.70044(7) 0.0251(3) Uani 1 1 d . . . . .
C59 C 0.65461(17) 0.48154(16) 0.73990(7) 0.0343(4) Uani 1 1 d . . . . .
H59 H 0.575354 0.477902 0.727062 0.041 Uiso 1 1 calc R U . . .
C60 C 0.65705(17) 0.46174(15) 0.79766(7) 0.0323(4) Uani 1 1 d . . . . .
H60 H 0.578875 0.446698 0.823010 0.039 Uiso 1 1 calc R U . . .
C61 C 0.77354(16) 0.46374(13) 0.81889(7) 0.0272(3) Uani 1 1 d . . . . .
C62 C 0.88793(17) 0.48792(17) 0.77929(7) 0.0347(4) Uani 1 1 d . . . . .
H62 H 0.967426 0.490206 0.792025 0.042 Uiso 1 1 calc R U . . .
C63 C 0.88581(16) 0.50856(16) 0.72153(7) 0.0328(4) Uani 1 1 d . . . . .
H63 H 0.963972 0.523855 0.696232 0.039 Uiso 1 1 calc R U . . .
C64 C 0.77641(16) 0.44032(14) 0.88063(7) 0.0292(3) Uani 1 1 d . . . . .
C65 C 0.6615(2) 0.4339(2) 0.92262(8) 0.0460(5) Uani 1 1 d . . . . .
H65 H 0.579640 0.445357 0.912338 0.055 Uiso 1 1 calc R U . . .
C66 C 0.6701(2) 0.4105(2) 0.97934(9) 0.0501(5) Uani 1 1 d . . . . .
H66 H 0.591842 0.406276 1.006150 0.060 Uiso 1 1 calc R U . . .
C67 C 0.89198(19) 0.40099(17) 0.95864(8) 0.0388(4) Uani 1 1 d . . . . .
H67 H 0.972394 0.390464 0.970390 0.047 Uiso 1 1 calc R U . . .
C68 C 0.89315(18) 0.42363(16) 0.90067(7) 0.0341(4) Uani 1 1 d . . . . .
H68 H 0.973055 0.427670 0.874949 0.041 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 N2 1.6098(15) . ?
S1 N3 1.6141(14) . ?
N1 C6 1.381(2) . ?
N1 C12 1.382(2) . ?
N1 C33 1.457(2) . ?
N2 C18 1.352(2) . ?
N3 C17 1.349(2) . ?
N4 C21 1.146(2) . ?
N5 C30 1.328(3) . ?
N5 C31 1.334(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.415(2) . ?
C1 C7 1.443(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C7 C8 1.390(2) . ?
C7 C12 1.410(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(2) . ?
C9 C10 1.415(2) . ?
C9 C13 1.478(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(2) . ?
C13 C14 1.385(2) . ?
C13 C18 1.433(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(2) . ?
C16 C17 1.437(2) . ?
C16 C19 1.454(2) . ?
C17 C18 1.432(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.351(2) . ?
C20 C21 1.445(2) . ?
C20 C22 1.479(2) . ?
C22 C23 1.396(2) . ?
C22 C27 1.391(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(2) . ?
C25 C26 1.393(2) . ?
C25 C28 1.483(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(3) . ?
C28 C32 1.390(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(2) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
S2 N7 1.6133(14) . ?
S2 N8 1.6151(14) . ?
N6 C36 1.457(2) . ?
N6 C37 1.384(2) . ?
N6 C43 1.380(2) . ?
N7 C50 1.348(2) . ?
N8 C51 1.348(2) . ?
N9 C57 1.148(2) . ?
N10 C66 1.335(3) . ?
N10 C67 1.333(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.519(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.414(2) . ?
C37 C42 1.396(2) . ?
C38 C39 1.394(2) . ?
C38 C48 1.449(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(2) . ?
C43 C48 1.410(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.413(2) . ?
C46 C47 1.399(2) . ?
C46 C49 1.475(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(2) . ?
C49 C50 1.439(2) . ?
C49 C54 1.381(2) . ?
C50 C51 1.433(2) . ?
C51 C52 1.434(2) . ?
C52 C53 1.390(2) . ?
C52 C55 1.446(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.408(2) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.356(2) . ?
C56 C57 1.437(2) . ?
C56 C58 1.480(2) . ?
C58 C59 1.398(2) . ?
C58 C63 1.392(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.393(2) . ?
C61 C62 1.395(2) . ?
C61 C64 1.482(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.398(2) . ?
C64 C68 1.386(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.379(3) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.385(2) . ?
C68 H68 0.9300 . ?

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
N2 S1 N3 101.14(7) . . ?
C6 N1 C12 108.35(14) . . ?
C6 N1 C33 125.87(15) . . ?
C12 N1 C33 125.30(16) . . ?
C18 N2 S1 106.86(11) . . ?
C17 N3 S1 105.87(11) . . ?
C30 N5 C31 115.21(16) . . ?
C2 C1 C6 120.29(16) . . ?
C2 C1 C7 133.61(17) . . ?
C6 C1 C7 106.02(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.60(19) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.95(18) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.74(19) . . ?
C6 C5 H5 121.1 . . ?
N1 C6 C1 109.56(15) . . ?
N1 C6 C5 129.71(18) . . ?
C5 C6 C1 120.72(18) . . ?
C8 C7 C1 132.96(16) . . ?
C8 C7 C12 120.25(15) . . ?
C12 C7 C1 106.74(15) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.67(15) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.96(15) . . ?
C8 C9 C13 119.72(14) . . ?
C10 C9 C13 121.32(15) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.12(16) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.14(16) . . ?
C12 C11 H11 120.9 . . ?
N1 C12 C7 109.30(15) . . ?
N1 C12 C11 129.85(16) . . ?
C11 C12 C7 120.85(15) . . ?
C14 C13 C9 121.94(14) . . ?
C14 C13 C18 115.25(14) . . ?
C18 C13 C9 122.77(14) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.56(15) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 122.97(15) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 115.29(14) . . ?
C15 C16 C19 127.30(15) . . ?
C17 C16 C19 117.41(14) . . ?
N3 C17 C16 124.42(14) . . ?
N3 C17 C18 113.95(14) . . ?
C18 C17 C16 121.63(14) . . ?
N2 C18 C13 126.61(15) . . ?
N2 C18 C17 112.18(14) . . ?
C17 C18 C13 121.16(14) . . ?
C16 C19 H19 115.7 . . ?
C20 C19 C16 128.57(15) . . ?
C20 C19 H19 115.7 . . ?
C19 C20 C21 120.48(15) . . ?
C19 C20 C22 123.88(15) . . ?
C21 C20 C22 115.55(14) . . ?
N4 C21 C20 177.60(17) . . ?
C23 C22 C20 120.76(15) . . ?
C27 C22 C20 122.24(15) . . ?
C27 C22 C23 116.99(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.20(16) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 121.96(16) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 116.93(16) . . ?
C24 C25 C28 121.21(15) . . ?
C26 C25 C28 121.84(15) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.41(16) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.47(16) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C25 121.56(16) . . ?
C32 C28 C25 122.91(15) . . ?
C32 C28 C29 115.54(16) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.87(19) . . ?
C30 C29 H29 120.1 . . ?
N5 C30 C29 124.92(19) . . ?
N5 C30 H30 117.5 . . ?
C29 C30 H30 117.5 . . ?
N5 C31 H31 117.9 . . ?
N5 C31 C32 124.28(17) . . ?
C32 C31 H31 117.9 . . ?
C28 C32 H32 119.9 . . ?
C31 C32 C28 120.17(16) . . ?
C31 C32 H32 119.9 . . ?
N1 C33 H33A 109.0 . . ?
N1 C33 H33B 109.0 . . ?
N1 C33 C34 112.96(16) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 S2 N8 100.99(7) . . ?
C37 N6 C36 126.19(14) . . ?
C43 N6 C36 125.27(14) . . ?
C43 N6 C37 108.07(13) . . ?
C50 N7 S2 106.64(11) . . ?
C51 N8 S2 106.16(11) . . ?
C67 N10 C66 115.39(16) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N6 C36 C35 112.96(14) . . ?
N6 C36 H36A 109.0 . . ?
N6 C36 H36B 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N6 C37 C38 109.56(14) . . ?
N6 C37 C42 128.76(16) . . ?
C42 C37 C38 121.67(15) . . ?
C37 C38 C48 106.27(14) . . ?
C39 C38 C37 119.46(15) . . ?
C39 C38 C48 134.23(15) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.82(16) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 120.99(16) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.36(16) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 H42 121.2 . . ?
C41 C42 C37 117.68(16) . . ?
C41 C42 H42 121.2 . . ?
N6 C43 C44 128.83(15) . . ?
N6 C43 C48 109.95(13) . . ?
C44 C43 C48 121.22(14) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.05(15) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.46(14) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C49 120.56(14) . . ?
C47 C46 C45 118.85(14) . . ?
C47 C46 C49 120.56(14) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.61(14) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C38 106.13(13) . . ?
C47 C48 C38 134.06(15) . . ?
C47 C48 C43 119.80(14) . . ?
C50 C49 C46 122.83(14) . . ?
C54 C49 C46 122.10(14) . . ?
C54 C49 C50 115.07(14) . . ?
N7 C50 C49 125.96(14) . . ?
N7 C50 C51 112.71(13) . . ?
C51 C50 C49 121.31(14) . . ?
N8 C51 C50 113.51(14) . . ?
N8 C51 C52 125.02(14) . . ?
C50 C51 C52 121.47(14) . . ?
C51 C52 C55 117.88(13) . . ?
C53 C52 C51 115.46(14) . . ?
C53 C52 C55 126.64(14) . . ?
C52 C53 H53 118.7 . . ?
C52 C53 C54 122.65(15) . . ?
C54 C53 H53 118.7 . . ?
C49 C54 C53 123.95(14) . . ?
C49 C54 H54 118.0 . . ?
C53 C54 H54 118.0 . . ?
C52 C55 H55 115.0 . . ?
C56 C55 C52 130.03(14) . . ?
C56 C55 H55 115.0 . . ?
C55 C56 C57 121.43(14) . . ?
C55 C56 C58 124.03(14) . . ?
C57 C56 C58 114.48(13) . . ?
N9 C57 C56 176.33(18) . . ?
C59 C58 C56 121.80(14) . . ?
C63 C58 C56 120.98(14) . . ?
C63 C58 C59 117.21(15) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.17(15) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.70(15) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C62 116.98(15) . . ?
C60 C61 C64 121.65(15) . . ?
C62 C61 C64 121.37(15) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.51(15) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.41(15) . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C61 122.26(16) . . ?
C68 C64 C61 122.26(15) . . ?
C68 C64 C65 115.48(16) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.75(18) . . ?
C66 C65 H65 120.1 . . ?
N10 C66 C65 124.80(19) . . ?
N10 C66 H66 117.6 . . ?
C65 C66 H66 117.6 . . ?
N10 C67 H67 118.0 . . ?
N10 C67 C68 123.92(18) . . ?
C68 C67 H67 118.0 . . ?
C64 C68 H68 119.7 . . ?
C67 C68 C64 120.65(17) . . ?
C67 C68 H68 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N2 C18 C13 177.62(13) . . . . ?
S1 N2 C18 C17 0.13(17) . . . . ?
S1 N3 C17 C16 -178.34(13) . . . . ?
S1 N3 C17 C18 0.68(16) . . . . ?
N2 S1 N3 C17 -0.54(12) . . . . ?
N3 S1 N2 C18 0.24(13) . . . . ?
N3 C17 C18 N2 -0.6(2) . . . . ?
N3 C17 C18 C13 -178.20(14) . . . . ?
N5 C31 C32 C28 0.1(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C7 C8 C9 -175.57(16) . . . . ?
C1 C7 C12 N1 -1.75(17) . . . . ?
C1 C7 C12 C11 177.20(15) . . . . ?
C2 C1 C6 N1 177.34(15) . . . . ?
C2 C1 C6 C5 -1.8(2) . . . . ?
C2 C1 C7 C8 1.5(3) . . . . ?
C2 C1 C7 C12 -175.70(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 N1 -177.83(17) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C6 N1 C12 C7 1.85(18) . . . . ?
C6 N1 C12 C11 -176.97(17) . . . . ?
C6 N1 C33 C34 87.5(2) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C6 C1 C7 C8 178.18(17) . . . . ?
C6 C1 C7 C12 0.98(17) . . . . ?
C7 C1 C2 C3 177.59(17) . . . . ?
C7 C1 C6 N1 0.12(18) . . . . ?
C7 C1 C6 C5 -179.02(15) . . . . ?
C7 C8 C9 C10 -1.4(2) . . . . ?
C7 C8 C9 C13 178.08(14) . . . . ?
C8 C7 C12 N1 -179.38(14) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C13 C14 26.9(2) . . . . ?
C8 C9 C13 C18 -150.58(15) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C13 C14 C15 179.63(15) . . . . ?
C9 C13 C18 N2 2.7(2) . . . . ?
C9 C13 C18 C17 179.97(14) . . . . ?
C10 C9 C13 C14 -153.63(15) . . . . ?
C10 C9 C13 C18 28.9(2) . . . . ?
C10 C11 C12 N1 178.34(16) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C12 N1 C6 C1 -1.21(18) . . . . ?
C12 N1 C6 C5 177.84(17) . . . . ?
C12 N1 C33 C34 -83.7(2) . . . . ?
C12 C7 C8 C9 1.3(2) . . . . ?
C13 C9 C10 C11 -178.87(15) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C13 C18 N2 -174.94(15) . . . . ?
C14 C13 C18 C17 2.3(2) . . . . ?
C14 C15 C16 C17 3.4(2) . . . . ?
C14 C15 C16 C19 -176.78(16) . . . . ?
C15 C16 C17 N3 175.26(15) . . . . ?
C15 C16 C17 C18 -3.7(2) . . . . ?
C15 C16 C19 C20 23.5(3) . . . . ?
C16 C17 C18 N2 178.49(14) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C16 C19 C20 C21 1.1(3) . . . . ?
C16 C19 C20 C22 177.38(15) . . . . ?
C17 C16 C19 C20 -156.73(16) . . . . ?
C18 C13 C14 C15 -2.7(2) . . . . ?
C19 C16 C17 N3 -4.5(2) . . . . ?
C19 C16 C17 C18 176.51(14) . . . . ?
C19 C20 C22 C23 -159.66(16) . . . . ?
C19 C20 C22 C27 19.8(3) . . . . ?
C20 C22 C23 C24 177.80(16) . . . . ?
C20 C22 C27 C26 -178.05(18) . . . . ?
C21 C20 C22 C23 16.8(2) . . . . ?
C21 C20 C22 C27 -163.81(17) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C22 C27 C26 1.4(3) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C23 C24 C25 C28 -179.85(16) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C24 C25 C28 C29 -20.3(3) . . . . ?
C24 C25 C28 C32 159.64(17) . . . . ?
C25 C26 C27 C22 0.3(3) . . . . ?
C25 C28 C29 C30 178.8(2) . . . . ?
C25 C28 C32 C31 -179.47(16) . . . . ?
C26 C25 C28 C29 158.2(2) . . . . ?
C26 C25 C28 C32 -21.8(3) . . . . ?
C27 C22 C23 C24 -1.7(3) . . . . ?
C28 C25 C26 C27 179.61(19) . . . . ?
C28 C29 C30 N5 1.2(4) . . . . ?
C29 C28 C32 C31 0.5(3) . . . . ?
C30 N5 C31 C32 -0.1(3) . . . . ?
C31 N5 C30 C29 -0.5(4) . . . . ?
C32 C28 C29 C30 -1.1(3) . . . . ?
C33 N1 C6 C1 -173.60(15) . . . . ?
C33 N1 C6 C5 5.4(3) . . . . ?
C33 N1 C12 C7 174.29(15) . . . . ?
C33 N1 C12 C11 -4.5(3) . . . . ?
S2 N7 C50 C49 178.16(12) . . . . ?
S2 N7 C50 C51 -0.46(15) . . . . ?
S2 N8 C51 C50 -0.40(15) . . . . ?
S2 N8 C51 C52 179.01(12) . . . . ?
N6 C37 C38 C39 178.52(13) . . . . ?
N6 C37 C38 C48 0.37(17) . . . . ?
N6 C37 C42 C41 -179.50(15) . . . . ?
N6 C43 C44 C45 -179.40(15) . . . . ?
N6 C43 C48 C38 -0.77(17) . . . . ?
N6 C43 C48 C47 179.83(13) . . . . ?
N7 S2 N8 C51 0.11(12) . . . . ?
N7 C50 C51 N8 0.59(19) . . . . ?
N7 C50 C51 C52 -178.84(13) . . . . ?
N8 S2 N7 C50 0.21(12) . . . . ?
N8 C51 C52 C53 177.19(14) . . . . ?
N8 C51 C52 C55 -4.4(2) . . . . ?
N10 C67 C68 C64 0.1(3) . . . . ?
C36 N6 C37 C38 -173.30(14) . . . . ?
C36 N6 C37 C42 6.9(3) . . . . ?
C36 N6 C43 C44 -7.2(3) . . . . ?
C36 N6 C43 C48 173.55(14) . . . . ?
C37 N6 C36 C35 87.7(2) . . . . ?
C37 N6 C43 C44 -179.71(15) . . . . ?
C37 N6 C43 C48 1.01(17) . . . . ?
C37 C38 C39 C40 1.2(2) . . . . ?
C37 C38 C48 C43 0.24(16) . . . . ?
C37 C38 C48 C47 179.52(16) . . . . ?
C38 C37 C42 C41 0.7(2) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C38 C48 C43 -177.51(17) . . . . ?
C39 C38 C48 C47 1.8(3) . . . . ?
C39 C40 C41 C42 -1.1(3) . . . . ?
C40 C41 C42 C37 0.7(2) . . . . ?
C42 C37 C38 C39 -1.6(2) . . . . ?
C42 C37 C38 C48 -179.78(14) . . . . ?
C43 N6 C36 C35 -83.5(2) . . . . ?
C43 N6 C37 C38 -0.85(17) . . . . ?
C43 N6 C37 C42 179.31(16) . . . . ?
C43 C44 C45 C46 -0.6(2) . . . . ?
C44 C43 C48 C38 179.88(14) . . . . ?
C44 C43 C48 C47 0.5(2) . . . . ?
C44 C45 C46 C47 1.0(2) . . . . ?
C44 C45 C46 C49 178.87(14) . . . . ?
C45 C46 C47 C48 -0.7(2) . . . . ?
C45 C46 C49 C50 37.8(2) . . . . ?
C45 C46 C49 C54 -142.57(15) . . . . ?
C46 C47 C48 C38 -179.22(15) . . . . ?
C46 C47 C48 C43 0.0(2) . . . . ?
C46 C49 C50 N7 1.3(2) . . . . ?
C46 C49 C50 C51 179.85(13) . . . . ?
C46 C49 C54 C53 178.65(14) . . . . ?
C47 C46 C49 C50 -144.42(15) . . . . ?
C47 C46 C49 C54 35.2(2) . . . . ?
C48 C38 C39 C40 178.72(16) . . . . ?
C48 C43 C44 C45 -0.2(2) . . . . ?
C49 C46 C47 C48 -178.55(13) . . . . ?
C49 C50 C51 N8 -178.11(13) . . . . ?
C49 C50 C51 C52 2.5(2) . . . . ?
C50 C49 C54 C53 -1.7(2) . . . . ?
C50 C51 C52 C53 -3.5(2) . . . . ?
C50 C51 C52 C55 174.98(13) . . . . ?
C51 C52 C53 C54 2.0(2) . . . . ?
C51 C52 C55 C56 -161.93(15) . . . . ?
C52 C53 C54 C49 0.5(3) . . . . ?
C52 C55 C56 C57 0.7(3) . . . . ?
C52 C55 C56 C58 177.84(15) . . . . ?
C53 C52 C55 C56 16.3(3) . . . . ?
C54 C49 C50 N7 -178.36(14) . . . . ?
C54 C49 C50 C51 0.2(2) . . . . ?
C55 C52 C53 C54 -176.24(15) . . . . ?
C55 C56 C58 C59 10.4(2) . . . . ?
C55 C56 C58 C63 -168.39(16) . . . . ?
C56 C58 C59 C60 -177.34(16) . . . . ?
C56 C58 C63 C62 177.78(16) . . . . ?
C57 C56 C58 C59 -172.27(15) . . . . ?
C57 C56 C58 C63 8.9(2) . . . . ?
C58 C59 C60 C61 -1.3(3) . . . . ?
C59 C58 C63 C62 -1.1(3) . . . . ?
C59 C60 C61 C62 0.7(3) . . . . ?
C59 C60 C61 C64 -178.87(16) . . . . ?
C60 C61 C62 C63 -0.2(3) . . . . ?
C60 C61 C64 C65 -10.5(3) . . . . ?
C60 C61 C64 C68 169.71(16) . . . . ?
C61 C62 C63 C58 0.5(3) . . . . ?
C61 C64 C65 C66 179.24(19) . . . . ?
C61 C64 C68 C67 -179.49(16) . . . . ?
C62 C61 C64 C65 170.04(18) . . . . ?
C62 C61 C64 C68 -9.8(2) . . . . ?
C63 C58 C59 C60 1.5(3) . . . . ?
C64 C61 C62 C63 179.31(16) . . . . ?
C64 C65 C66 N10 0.4(4) . . . . ?
C65 C64 C68 C67 0.7(3) . . . . ?
C66 N10 C67 C68 -0.7(3) . . . . ?
C67 N10 C66 C65 0.4(3) . . . . ?
C68 C64 C65 C66 -0.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.171 0.657 0.699 20.1 0.0 ?
2 0.500 0.000 0.000 119.6 47.5 ?
3 0.829 0.343 0.301 20.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.614
