# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_zh036
_database_code_depnum_ccdc_archive 'CCDC 1953988'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4,7-bis(4-(10H-phenothiazin-10-yl)phenyl)-2,1,3-benzothiadiazole
_chemical_formula_moiety         'C42 H26 N4 S3'
_chemical_formula_sum            'C42 H26 N4 S3'
_chemical_formula_weight         682.85
_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'
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                   7.1069(5)
_cell_length_b                   29.8434(19)
_cell_length_c                   15.2458(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.180(2)
_cell_angle_gamma                90
_cell_volume                     3214.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0556 before and 0.0511 after correction. The ratio of minimum to maximum transmission is 0.9441. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of hexane and THF  by slow evaporation'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7248
_reflns_number_total             9823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.021
_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)+(0.0470P)²+1.5095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38),
 C39(H39), C40(H40), C41(H41)
;
_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 0.71356(6) 0.54098(2) 0.49607(3) 0.01740(10) Uani 1 1 d . . . . .
S2 S 1.58031(6) 0.84290(2) 0.34895(3) 0.02013(10) Uani 1 1 d . . . . .
S3 S -0.57409(6) 0.38559(2) 0.16200(3) 0.01871(10) Uani 1 1 d . . . . .
N1 N 0.78835(19) 0.58818(5) 0.46201(9) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.52691(19) 0.53315(5) 0.42726(9) 0.0137(3) Uani 1 1 d . . . . .
N3 N -0.24319(19) 0.45421(5) 0.21131(9) 0.0136(3) Uani 1 1 d . . . . .
N4 N 1.2757(2) 0.76780(5) 0.36375(9) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.6699(2) 0.64176(5) 0.34427(10) 0.0104(3) Uani 1 1 d . . . . .
C2 C 0.6644(2) 0.60085(5) 0.39315(10) 0.0107(3) Uani 1 1 d . . . . .
C3 C 0.5140(2) 0.56894(5) 0.37316(10) 0.0099(3) Uani 1 1 d . . . . .
C4 C 0.3655(2) 0.57662(5) 0.30367(10) 0.0103(3) Uani 1 1 d . . . . .
C5 C 0.3752(2) 0.61641(5) 0.25914(10) 0.0125(3) Uani 1 1 d . . . . .
H5 H 0.278300 0.623095 0.213119 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5229(2) 0.64802(5) 0.27852(10) 0.0128(3) Uani 1 1 d . . . . .
H6 H 0.520471 0.674775 0.244647 0.015 Uiso 1 1 calc R . . . .
C7 C 0.8252(2) 0.67501(5) 0.35953(10) 0.0107(3) Uani 1 1 d . . . . .
C8 C 0.7883(2) 0.72075(6) 0.34487(11) 0.0149(3) Uani 1 1 d . . . . .
H8 H 0.661398 0.730730 0.331909 0.018 Uiso 1 1 calc R . . . .
C9 C 0.9351(2) 0.75152(6) 0.34912(11) 0.0153(3) Uani 1 1 d . . . . .
H9 H 0.908865 0.782438 0.339319 0.018 Uiso 1 1 calc R . . . .
C10 C 1.1212(2) 0.73695(5) 0.36780(10) 0.0127(3) Uani 1 1 d . . . . .
C11 C 1.1591(2) 0.69239(5) 0.38731(10) 0.0126(3) Uani 1 1 d . . . . .
H11 H 1.285800 0.682820 0.402956 0.015 Uiso 1 1 calc R . . . .
C12 C 1.0118(2) 0.66166(5) 0.38401(10) 0.0116(3) Uani 1 1 d . . . . .
H12 H 1.038316 0.631191 0.398566 0.014 Uiso 1 1 calc R . . . .
C13 C 0.2104(2) 0.54399(5) 0.28081(10) 0.0107(3) Uani 1 1 d . . . . .
C14 C 0.2450(2) 0.49797(5) 0.27411(10) 0.0132(3) Uani 1 1 d . . . . .
H14 H 0.370153 0.486759 0.286476 0.016 Uiso 1 1 calc R . . . .
C15 C 0.0963(2) 0.46860(6) 0.24937(11) 0.0140(3) Uani 1 1 d . . . . .
H15 H 0.120983 0.437531 0.243275 0.017 Uiso 1 1 calc R . . . .
C16 C -0.0878(2) 0.48455(5) 0.23358(10) 0.0122(3) Uani 1 1 d . . . . .
C17 C -0.1249(2) 0.52986(5) 0.24053(10) 0.0131(3) Uani 1 1 d . . . . .
H17 H -0.250931 0.540732 0.230103 0.016 Uiso 1 1 calc R . . . .
C18 C 0.0242(2) 0.55935(5) 0.26291(10) 0.0126(3) Uani 1 1 d . . . . .
H18 H -0.000978 0.590537 0.266117 0.015 Uiso 1 1 calc R . . . .
C19 C -0.3009(2) 0.42755(5) 0.27985(10) 0.0117(3) Uani 1 1 d . . . . .
C20 C -0.2195(2) 0.43382(6) 0.36673(10) 0.0144(3) Uani 1 1 d . . . . .
H20 H -0.124548 0.456057 0.378764 0.017 Uiso 1 1 calc R . . . .
C21 C -0.2742(2) 0.40828(6) 0.43568(11) 0.0184(3) Uani 1 1 d . . . . .
H21 H -0.217259 0.413327 0.494109 0.022 Uiso 1 1 calc R . . . .
C22 C -0.4114(3) 0.37551(7) 0.41980(12) 0.0225(4) Uani 1 1 d . . . . .
H22 H -0.447176 0.357580 0.466752 0.027 Uiso 1 1 calc R . . . .
C23 C -0.4958(2) 0.36920(6) 0.33437(12) 0.0188(3) Uani 1 1 d . . . . .
H23 H -0.590785 0.346905 0.323077 0.023 Uiso 1 1 calc R . . . .
C24 C -0.4438(2) 0.39498(6) 0.26506(11) 0.0136(3) Uani 1 1 d . . . . .
C25 C -0.4505(2) 0.41839(6) 0.09101(11) 0.0132(3) Uani 1 1 d . . . . .
C26 C -0.5095(2) 0.41404(6) 0.00125(11) 0.0184(3) Uani 1 1 d . . . . .
H26 H -0.606539 0.393252 -0.017927 0.022 Uiso 1 1 calc R . . . .
C27 C -0.4280(3) 0.43977(6) -0.06040(11) 0.0210(4) Uani 1 1 d . . . . .
H27 H -0.470292 0.437029 -0.121428 0.025 Uiso 1 1 calc R . . . .
C28 C -0.2848(3) 0.46941(6) -0.03213(11) 0.0202(4) Uani 1 1 d . . . . .
H28 H -0.228873 0.487248 -0.073948 0.024 Uiso 1 1 calc R . . . .
C29 C -0.2221(2) 0.47328(6) 0.05706(11) 0.0165(3) Uani 1 1 d . . . . .
H29 H -0.121359 0.493256 0.075334 0.020 Uiso 1 1 calc R . . . .
C30 C -0.3049(2) 0.44826(5) 0.12050(10) 0.0122(3) Uani 1 1 d . . . . .
C31 C 1.3206(2) 0.77883(5) 0.27829(10) 0.0116(3) Uani 1 1 d . . . . .
C32 C 1.2372(2) 0.75504(6) 0.20498(11) 0.0161(3) Uani 1 1 d . . . . .
H32 H 1.150041 0.731696 0.213432 0.019 Uiso 1 1 calc R . . . .
C33 C 1.2793(3) 0.76490(6) 0.12001(12) 0.0213(4) Uani 1 1 d . . . . .
H33 H 1.221449 0.748217 0.071299 0.026 Uiso 1 1 calc R . . . .
C34 C 1.4050(3) 0.79890(7) 0.10629(12) 0.0243(4) Uani 1 1 d . . . . .
H34 H 1.432067 0.806138 0.048271 0.029 Uiso 1 1 calc R . . . .
C35 C 1.4911(2) 0.82227(6) 0.17825(12) 0.0211(4) Uani 1 1 d . . . . .
H35 H 1.578719 0.845407 0.169135 0.025 Uiso 1 1 calc R . . . .
C36 C 1.4517(2) 0.81250(5) 0.26350(11) 0.0145(3) Uani 1 1 d . . . . .
C37 C 1.4639(2) 0.82820(6) 0.44120(11) 0.0145(3) Uani 1 1 d . . . . .
C38 C 1.5132(2) 0.85257(7) 0.51821(13) 0.0227(4) Uani 1 1 d . . . . .
H38 H 1.600455 0.876668 0.517800 0.027 Uiso 1 1 calc R . . . .
C39 C 1.4365(3) 0.84204(7) 0.59526(13) 0.0272(4) Uani 1 1 d . . . . .
H39 H 1.470712 0.858831 0.647491 0.033 Uiso 1 1 calc R . . . .
C40 C 1.3098(3) 0.80692(7) 0.59576(12) 0.0239(4) Uani 1 1 d . . . . .
H40 H 1.259260 0.799125 0.648896 0.029 Uiso 1 1 calc R . . . .
C41 C 1.2561(2) 0.78299(6) 0.51911(11) 0.0176(3) Uani 1 1 d . . . . .
H41 H 1.166780 0.759357 0.520033 0.021 Uiso 1 1 calc R . . . .
C42 C 1.3318(2) 0.79322(5) 0.44042(11) 0.0127(3) 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
S1 N1 1.6112(14) . ?
S1 N2 1.6172(14) . ?
S2 C36 1.7605(18) . ?
S2 C37 1.7622(18) . ?
S3 C24 1.7583(17) . ?
S3 C25 1.7625(17) . ?
N1 C2 1.350(2) . ?
N2 C3 1.347(2) . ?
N3 C16 1.440(2) . ?
N3 C19 1.409(2) . ?
N3 C30 1.418(2) . ?
N4 C10 1.439(2) . ?
N4 C31 1.413(2) . ?
N4 C42 1.414(2) . ?
C1 C2 1.433(2) . ?
C1 C6 1.381(2) . ?
C1 C7 1.484(2) . ?
C2 C3 1.440(2) . ?
C3 C4 1.431(2) . ?
C4 C5 1.373(2) . ?
C4 C13 1.484(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(2) . ?
C7 C12 1.397(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 C11 1.383(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(2) . ?
C13 C18 1.399(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(2) . ?
C19 C24 1.406(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.403(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(2) . ?
C31 C32 1.401(2) . ?
C31 C36 1.405(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(2) . ?
C37 C38 1.393(2) . ?
C37 C42 1.403(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 N2 101.14(7) . . ?
C36 S2 C37 102.20(8) . . ?
C24 S3 C25 102.16(8) . . ?
C2 N1 S1 106.58(11) . . ?
C3 N2 S1 106.25(11) . . ?
C19 N3 C16 117.21(13) . . ?
C19 N3 C30 124.71(13) . . ?
C30 N3 C16 117.23(13) . . ?
C31 N4 C10 115.96(13) . . ?
C31 N4 C42 124.41(13) . . ?
C42 N4 C10 117.16(13) . . ?
C2 C1 C7 123.36(14) . . ?
C6 C1 C2 115.59(14) . . ?
C6 C1 C7 121.01(14) . . ?
N1 C2 C1 126.23(14) . . ?
N1 C2 C3 112.77(14) . . ?
C1 C2 C3 120.97(14) . . ?
N2 C3 C2 113.25(13) . . ?
N2 C3 C4 125.23(14) . . ?
C4 C3 C2 121.50(14) . . ?
C3 C4 C13 122.60(14) . . ?
C5 C4 C3 115.61(14) . . ?
C5 C4 C13 121.79(14) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.20(14) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 123.12(15) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C8 C7 C1 120.18(14) . . ?
C12 C7 C1 121.33(14) . . ?
C12 C7 C8 118.41(14) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.67(15) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.76(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 N4 120.23(15) . . ?
C11 C10 N4 119.52(15) . . ?
C11 C10 C9 120.22(14) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.91(15) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.79(15) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C4 121.90(14) . . ?
C18 C13 C4 119.60(14) . . ?
C18 C13 C14 118.48(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.16(15) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.28(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 N3 120.63(15) . . ?
C17 C16 N3 119.03(14) . . ?
C17 C16 C15 120.33(14) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.40(15) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.31(15) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 N3 120.17(14) . . ?
C20 C19 C24 117.51(15) . . ?
C24 C19 N3 122.29(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.49(16) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.37(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.06(16) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.02(16) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 S3 123.73(13) . . ?
C23 C24 S3 115.69(13) . . ?
C23 C24 C19 120.52(15) . . ?
C26 C25 S3 115.72(13) . . ?
C26 C25 C30 120.51(16) . . ?
C30 C25 S3 123.74(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.67(16) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.34(16) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.42(17) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.14(16) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 N3 122.18(15) . . ?
C29 C30 N3 119.93(14) . . ?
C29 C30 C25 117.88(15) . . ?
C32 C31 N4 119.94(14) . . ?
C32 C31 C36 117.75(15) . . ?
C36 C31 N4 122.28(14) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.36(16) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.20(17) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.14(17) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.25(17) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 S2 123.39(13) . . ?
C35 C36 S2 116.31(13) . . ?
C35 C36 C31 120.27(16) . . ?
C38 C37 S2 116.45(13) . . ?
C38 C37 C42 120.19(16) . . ?
C42 C37 S2 123.33(13) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.71(17) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.56(17) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.41(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.85(17) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 N4 122.36(15) . . ?
C41 C42 N4 119.38(15) . . ?
C41 C42 C37 118.25(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C1 177.27(13) . . . . ?
S1 N1 C2 C3 -0.72(16) . . . . ?
S1 N2 C3 C2 0.33(16) . . . . ?
S1 N2 C3 C4 -177.90(13) . . . . ?
S2 C37 C38 C39 -176.77(15) . . . . ?
S2 C37 C42 N4 -2.5(2) . . . . ?
S2 C37 C42 C41 176.52(13) . . . . ?
S3 C25 C26 C27 177.07(14) . . . . ?
S3 C25 C30 N3 0.7(2) . . . . ?
S3 C25 C30 C29 -178.14(12) . . . . ?
N1 S1 N2 C3 -0.68(12) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
N1 C2 C3 C4 178.57(14) . . . . ?
N2 S1 N1 C2 0.83(13) . . . . ?
N2 C3 C4 C5 177.01(15) . . . . ?
N2 C3 C4 C13 -2.8(2) . . . . ?
N3 C16 C17 C18 179.33(14) . . . . ?
N3 C19 C20 C21 179.60(15) . . . . ?
N3 C19 C24 S3 -3.3(2) . . . . ?
N3 C19 C24 C23 179.63(15) . . . . ?
N4 C10 C11 C12 -174.53(14) . . . . ?
N4 C31 C32 C33 -179.62(16) . . . . ?
N4 C31 C36 S2 2.6(2) . . . . ?
N4 C31 C36 C35 -179.85(16) . . . . ?
C1 C2 C3 N2 -177.84(14) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C7 C8 C9 -172.60(15) . . . . ?
C1 C7 C12 C11 171.84(14) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C1 C7 C8 -149.17(15) . . . . ?
C2 C1 C7 C12 34.3(2) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C2 C3 C4 C13 179.07(14) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C3 C4 C13 C14 -44.6(2) . . . . ?
C3 C4 C13 C18 137.16(16) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C13 C14 C15 -177.66(14) . . . . ?
C4 C13 C18 C17 179.45(14) . . . . ?
C5 C4 C13 C14 135.52(17) . . . . ?
C5 C4 C13 C18 -42.7(2) . . . . ?
C6 C1 C2 N1 -177.58(15) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C7 C8 33.2(2) . . . . ?
C6 C1 C7 C12 -143.37(16) . . . . ?
C7 C1 C2 N1 4.7(2) . . . . ?
C7 C1 C2 C3 -177.50(14) . . . . ?
C7 C1 C6 C5 177.49(15) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C7 C12 C11 -4.8(2) . . . . ?
C8 C9 C10 N4 173.81(15) . . . . ?
C8 C9 C10 C11 -3.9(2) . . . . ?
C9 C10 C11 C12 3.2(2) . . . . ?
C10 N4 C31 C32 -9.7(2) . . . . ?
C10 N4 C31 C36 172.02(15) . . . . ?
C10 N4 C42 C37 -171.87(15) . . . . ?
C10 N4 C42 C41 9.1(2) . . . . ?
C10 C11 C12 C7 1.2(2) . . . . ?
C12 C7 C8 C9 4.0(2) . . . . ?
C13 C4 C5 C6 -179.11(15) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C13 C18 C17 1.2(2) . . . . ?
C14 C15 C16 N3 -177.58(14) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 N3 C19 C20 5.5(2) . . . . ?
C16 N3 C19 C24 -176.37(15) . . . . ?
C16 N3 C30 C25 177.75(15) . . . . ?
C16 N3 C30 C29 -3.5(2) . . . . ?
C16 C17 C18 C13 -1.7(2) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
C19 N3 C16 C15 74.00(19) . . . . ?
C19 N3 C16 C17 -104.90(17) . . . . ?
C19 N3 C30 C25 8.6(2) . . . . ?
C19 N3 C30 C29 -172.63(15) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C19 C24 S3 174.92(12) . . . . ?
C20 C19 C24 C23 -2.2(2) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 S3 -176.00(14) . . . . ?
C22 C23 C24 C19 1.3(3) . . . . ?
C24 S3 C25 C26 173.39(13) . . . . ?
C24 S3 C25 C30 -8.34(16) . . . . ?
C24 C19 C20 C21 1.3(2) . . . . ?
C25 S3 C24 C19 9.63(16) . . . . ?
C25 S3 C24 C23 -173.17(13) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C26 C25 C30 N3 178.84(15) . . . . ?
C26 C25 C30 C29 0.1(2) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 N3 -177.46(16) . . . . ?
C28 C29 C30 C25 1.4(2) . . . . ?
C30 N3 C16 C15 -95.98(18) . . . . ?
C30 N3 C16 C17 85.12(19) . . . . ?
C30 N3 C19 C20 174.61(15) . . . . ?
C30 N3 C19 C24 -7.2(2) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C31 N4 C10 C9 -76.78(19) . . . . ?
C31 N4 C10 C11 100.94(18) . . . . ?
C31 N4 C42 C37 -10.5(2) . . . . ?
C31 N4 C42 C41 170.53(15) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C31 C36 S2 -175.71(12) . . . . ?
C32 C31 C36 C35 1.9(2) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 S2 176.86(14) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C36 S2 C37 C38 -170.00(14) . . . . ?
C36 S2 C37 C42 11.78(16) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
C37 S2 C36 C31 -11.82(16) . . . . ?
C37 S2 C36 C35 170.52(13) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C37 C42 N4 179.35(15) . . . . ?
C38 C37 C42 C41 -1.6(2) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C39 C40 C41 C42 1.4(3) . . . . ?
C40 C41 C42 N4 179.25(16) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
C42 N4 C10 C9 86.20(19) . . . . ?
C42 N4 C10 C11 -96.08(18) . . . . ?
C42 N4 C31 C32 -171.32(15) . . . . ?
C42 N4 C31 C36 10.4(2) . . . . ?
C42 C37 C38 C39 1.5(3) . . . . ?

_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id NP-03-055-a
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_zh031
_database_code_depnum_ccdc_archive 'CCDC 1953990'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2019-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4,7-bis(4-(9,9-dimethylacridin-10(9H)-yl)phenyl)-2,1,3-benzothiadiazole
_chemical_formula_moiety         'C48 H38 N4 S, C4 H8 O'
_chemical_formula_sum            'C52 H46 N4 O S'
_chemical_formula_weight         774.99
_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                   9.1767(11)
_cell_length_b                   12.3849(14)
_cell_length_c                   18.948(2)
_cell_angle_alpha                84.388(4)
_cell_angle_beta                 80.102(4)
_cell_angle_gamma                69.216(4)
_cell_volume                     1981.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0850 before and 0.0607 after correction. The ratio of minimum to maximum transmission is 0.7795. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of THF and heptane  by slow evaporation'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17258
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        22.656
_diffrn_reflns_theta_max         22.656
_diffrn_reflns_theta_min         1.092
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3422
_reflns_number_total             5187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.085
_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)+(0.0248P)²+9.8621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C49 \\sim O1-C49 \\sim O1-C52 \\sim O1A-C52A
 with sigma of 0.01
 C50A-C49 \\sim C50-C49 \\sim C51A-C50A \\sim C51-C50 \\sim C52A-C51A \\sim
C52-C51
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A \\sim C49 \\sim C50 \\sim C50A \\sim C51 \\sim C51A \\sim C52
\\sim C52A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C50A) = Uanis(C50)
4. Rigid body (RIGU) restrains
 O1, O1A, C49, C50, C50A, C51, C51A, C52, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=
 Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O1)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49(H49C,H49D), C50(H50A,H50B), C50A(H50C,H50D), C51(H51A,
 H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,H52D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C44(H44),
 C45(H45), C46(H46), C47(H47)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_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 0.1514(2) 0.59496(13) 0.51576(8) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.1492(6) 0.4654(4) 0.5345(3) 0.0193(12) Uani 1 1 d . . . . .
N2 N 0.2951(6) 0.5725(4) 0.4507(2) 0.0193(12) Uani 1 1 d . . . . .
N3 N 0.7987(6) 0.6504(4) 0.1865(3) 0.0232(13) Uani 1 1 d . . . . .
N4 N -0.0135(6) 0.0002(4) 0.6644(2) 0.0207(12) Uani 1 1 d . . . . .
C1 C 0.3082(7) 0.2728(5) 0.4859(3) 0.0169(14) Uani 1 1 d . . . . .
C2 C 0.2676(7) 0.3954(5) 0.4887(3) 0.0148(14) Uani 1 1 d . . . . .
C3 C 0.3542(7) 0.4564(5) 0.4402(3) 0.0178(14) Uani 1 1 d . . . . .
C4 C 0.4812(7) 0.3991(5) 0.3875(3) 0.0174(15) Uani 1 1 d . . . . .
C5 C 0.5194(8) 0.2819(5) 0.3878(3) 0.0227(15) Uani 1 1 d . . . . .
H5 H 0.605695 0.239393 0.354387 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4364(7) 0.2206(5) 0.4357(3) 0.0198(15) Uani 1 1 d . . . . .
H6 H 0.471203 0.138922 0.432964 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2216(7) 0.2055(5) 0.5332(3) 0.0161(14) Uani 1 1 d . . . . .
C8 C 0.2284(7) 0.0986(5) 0.5105(3) 0.0193(15) Uani 1 1 d . . . . .
H8 H 0.285186 0.071840 0.465037 0.023 Uiso 1 1 calc R . . . .
C9 C 0.1520(7) 0.0316(5) 0.5547(3) 0.0214(15) Uani 1 1 d . . . . .
H9 H 0.157671 -0.040664 0.539211 0.026 Uiso 1 1 calc R . . . .
C10 C 0.0685(7) 0.0699(5) 0.6205(3) 0.0208(15) Uani 1 1 d . . . . .
C11 C 0.0594(7) 0.1764(5) 0.6433(3) 0.0217(15) Uani 1 1 d . . . . .
H11 H 0.002299 0.202861 0.688743 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1338(7) 0.2429(5) 0.5995(3) 0.0161(14) Uani 1 1 d . . . . .
H12 H 0.124948 0.316000 0.614909 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5669(7) 0.4631(5) 0.3357(3) 0.0177(15) Uani 1 1 d . . . . .
C14 C 0.5825(8) 0.5634(5) 0.3541(3) 0.0227(16) Uani 1 1 d . . . . .
H14 H 0.539943 0.591178 0.400952 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6594(8) 0.6247(5) 0.3053(3) 0.0242(16) Uani 1 1 d . . . . .
H15 H 0.670840 0.692644 0.319080 0.029 Uiso 1 1 calc R . . . .
C16 C 0.7186(7) 0.5857(5) 0.2371(3) 0.0202(15) Uani 1 1 d . . . . .
C17 C 0.7064(8) 0.4861(5) 0.2171(3) 0.0244(16) Uani 1 1 d . . . . .
H17 H 0.748582 0.459608 0.170029 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6315(8) 0.4240(5) 0.2664(3) 0.0228(15) Uani 1 1 d . . . . .
H18 H 0.624220 0.354455 0.252770 0.027 Uiso 1 1 calc R . . . .
C19 C 0.7029(8) 0.7582(5) 0.1580(3) 0.0256(16) Uani 1 1 d . . . . .
C20 C 0.5389(9) 0.7976(5) 0.1755(3) 0.0304(17) Uani 1 1 d . . . . .
H20 H 0.489750 0.753281 0.208234 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4480(10) 0.9001(6) 0.1459(3) 0.0383(19) Uani 1 1 d . . . . .
H21 H 0.336434 0.925927 0.157696 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5206(11) 0.9664(6) 0.0983(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.459401 1.037659 0.077734 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6823(10) 0.9260(6) 0.0820(4) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.730642 0.971845 0.050173 0.046 Uiso 1 1 calc R . . . .
C24 C 0.7783(10) 0.8229(5) 0.1093(3) 0.0335(19) Uani 1 1 d . . . . .
C25 C 0.9574(9) 0.7734(6) 0.0881(3) 0.0349(19) Uani 1 1 d . . . . .
C26 C 1.0248(10) 0.8689(6) 0.0576(4) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.971990 0.909958 0.017100 0.066 Uiso 1 1 calc GR . . . .
H26B H 1.138136 0.833948 0.041413 0.066 Uiso 1 1 calc GR . . . .
H26C H 1.007032 0.923397 0.095036 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.9913(10) 0.6871(6) 0.0279(3) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.955843 0.622700 0.046963 0.062 Uiso 1 1 calc GR . . . .
H27B H 1.104656 0.657465 0.010582 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.934546 0.726952 -0.011840 0.062 Uiso 1 1 calc GR . . . .
C28 C 1.0291(8) 0.7082(5) 0.1521(3) 0.0248(16) Uani 1 1 d . . . . .
C29 C 1.1769(9) 0.7016(6) 0.1667(4) 0.0334(18) Uani 1 1 d . . . . .
H29 H 1.228358 0.749595 0.139134 0.040 Uiso 1 1 calc R . . . .
C30 C 1.2495(9) 0.6287(6) 0.2191(4) 0.0324(17) Uani 1 1 d . . . . .
H30 H 1.349537 0.626471 0.227757 0.039 Uiso 1 1 calc R . . . .
C31 C 1.1758(8) 0.5585(5) 0.2592(3) 0.0260(16) Uani 1 1 d . . . . .
H31 H 1.227851 0.505556 0.294365 0.031 Uiso 1 1 calc R . . . .
C32 C 1.0270(8) 0.5637(5) 0.2493(3) 0.0244(16) Uani 1 1 d . . . . .
H32 H 0.976910 0.515662 0.277721 0.029 Uiso 1 1 calc R . . . .
C33 C 0.9517(8) 0.6407(5) 0.1967(3) 0.0241(16) Uani 1 1 d . . . . .
C34 C 0.0461(8) -0.0627(5) 0.7249(3) 0.0218(15) Uani 1 1 d . . . . .
C35 C 0.1719(8) -0.0492(5) 0.7501(3) 0.0244(16) Uani 1 1 d . . . . .
H35 H 0.221472 0.001739 0.724941 0.029 Uiso 1 1 calc R . . . .
C36 C 0.2255(8) -0.1091(5) 0.8112(3) 0.0256(16) Uani 1 1 d . . . . .
H36 H 0.313070 -0.100282 0.827231 0.031 Uiso 1 1 calc R . . . .
C37 C 0.1530(8) -0.1819(5) 0.8495(3) 0.0293(17) Uani 1 1 d . . . . .
H37 H 0.188070 -0.221221 0.892381 0.035 Uiso 1 1 calc R . . . .
C38 C 0.0283(8) -0.1967(5) 0.8243(3) 0.0263(16) Uani 1 1 d . . . . .
H38 H -0.022944 -0.245616 0.850917 0.032 Uiso 1 1 calc R . . . .
C39 C -0.0237(8) -0.1412(5) 0.7605(3) 0.0210(15) Uani 1 1 d . . . . .
C40 C -0.1390(8) -0.1704(5) 0.7237(3) 0.0204(15) Uani 1 1 d . . . . .
C41 C -0.2375(8) -0.2314(5) 0.7742(3) 0.0302(17) Uani 1 1 d . . . . .
H41A H -0.304058 -0.179290 0.811928 0.045 Uiso 1 1 calc GR . . . .
H41B H -0.167277 -0.301248 0.796041 0.045 Uiso 1 1 calc GR . . . .
H41C H -0.304293 -0.252729 0.747015 0.045 Uiso 1 1 calc GR . . . .
C42 C -0.0416(8) -0.2513(5) 0.6624(3) 0.0244(16) Uani 1 1 d . . . . .
H42A H -0.112892 -0.269183 0.636158 0.037 Uiso 1 1 calc GR . . . .
H42B H 0.028468 -0.322968 0.682491 0.037 Uiso 1 1 calc GR . . . .
H42C H 0.021449 -0.212901 0.629549 0.037 Uiso 1 1 calc GR . . . .
C43 C -0.2443(7) -0.0582(5) 0.6902(3) 0.0170(14) Uani 1 1 d . . . . .
C44 C -0.4018(8) -0.0339(5) 0.6860(3) 0.0212(15) Uani 1 1 d . . . . .
H44 H -0.454069 -0.083406 0.710864 0.025 Uiso 1 1 calc R . . . .
C45 C -0.4853(8) 0.0615(5) 0.6461(3) 0.0216(15) Uani 1 1 d . . . . .
H45 H -0.593109 0.076268 0.643267 0.026 Uiso 1 1 calc R . . . .
C46 C -0.4101(7) 0.1347(5) 0.6106(3) 0.0195(15) Uani 1 1 d . . . . .
H46 H -0.465692 0.198254 0.581886 0.023 Uiso 1 1 calc R . . . .
C47 C -0.2551(7) 0.1163(5) 0.6166(3) 0.0162(14) Uani 1 1 d . . . . .
H47 H -0.206137 0.169007 0.593667 0.019 Uiso 1 1 calc R . . . .
C48 C -0.1700(7) 0.0201(5) 0.6562(3) 0.0163(14) Uani 1 1 d . . . . .
O1 O 0.5782(13) 0.3135(12) 0.0392(5) 0.096(4) Uani 0.686(12) 1 d D U P A 1
O1A O 0.544(3) 0.2594(12) 0.0686(10) 0.068(6) Uani 0.314(12) 1 d D U P A 2
C49 C 0.4707(11) 0.3709(7) 0.0982(4) 0.066(2) Uani 1 1 d D U . . .
H49A H 0.499687 0.434844 0.112077 0.079 Uiso 0.686(12) 1 calc R . P A 1
H49B H 0.469416 0.316518 0.140040 0.079 Uiso 0.686(12) 1 calc R . P A 1
H49C H 0.551122 0.407460 0.097216 0.079 Uiso 0.314(12) 1 calc R . P A 2
H49D H 0.425007 0.362628 0.148871 0.079 Uiso 0.314(12) 1 calc R . P A 2
C50 C 0.3137(14) 0.4166(13) 0.0728(5) 0.065(4) Uani 0.686(12) 1 d D U P A 1
H50A H 0.254832 0.363247 0.089154 0.078 Uiso 0.686(12) 1 calc R . P A 1
H50B H 0.251551 0.492907 0.093195 0.078 Uiso 0.686(12) 1 calc R . P A 1
C50A C 0.345(3) 0.446(2) 0.0576(18) 0.065(4) Uani 0.314(12) 1 d D U P A 2
H50C H 0.249190 0.492441 0.088904 0.078 Uiso 0.314(12) 1 calc R . P A 2
H50D H 0.381389 0.496855 0.020560 0.078 Uiso 0.314(12) 1 calc R . P A 2
C51 C 0.3370(15) 0.4280(12) -0.0067(5) 0.063(3) Uani 0.686(12) 1 d D U P A 1
H51A H 0.252156 0.416606 -0.027715 0.075 Uiso 0.686(12) 1 calc R . P A 1
H51B H 0.349842 0.502287 -0.024887 0.075 Uiso 0.686(12) 1 calc R . P A 1
C51A C 0.325(3) 0.347(2) 0.0273(16) 0.072(6) Uani 0.314(12) 1 d D U P A 2
H51C H 0.246777 0.322693 0.061074 0.086 Uiso 0.314(12) 1 calc R . P A 2
H51D H 0.280979 0.374414 -0.017980 0.086 Uiso 0.314(12) 1 calc R . P A 2
C52 C 0.4863(17) 0.3291(14) -0.0171(8) 0.095(5) Uani 0.686(12) 1 d D U P A 1
H52A H 0.462447 0.257880 -0.019987 0.114 Uiso 0.686(12) 1 calc R . P A 1
H52B H 0.548929 0.341216 -0.063235 0.114 Uiso 0.686(12) 1 calc R . P A 1
C52A C 0.469(3) 0.246(2) 0.0124(13) 0.067(7) Uani 0.314(12) 1 d D U P A 2
H52C H 0.446651 0.172373 0.017941 0.081 Uiso 0.314(12) 1 calc R . P A 2
H52D H 0.529222 0.251562 -0.035497 0.081 Uiso 0.314(12) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N1 1.616(4) . ?
S1 N2 1.607(5) . ?
N1 C2 1.356(7) . ?
N2 C3 1.365(7) . ?
N3 C16 1.458(7) . ?
N3 C19 1.427(8) . ?
N3 C33 1.412(8) . ?
N4 C10 1.453(7) . ?
N4 C34 1.398(8) . ?
N4 C48 1.402(8) . ?
C1 C2 1.434(8) . ?
C1 C6 1.379(8) . ?
C1 C7 1.485(8) . ?
C2 C3 1.444(8) . ?
C3 C4 1.419(8) . ?
C4 C5 1.366(8) . ?
C4 C13 1.494(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(8) . ?
C7 C12 1.395(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C10 C11 1.398(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C13 C18 1.402(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(8) . ?
C16 C17 1.372(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 C24 1.415(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(10) . ?
C24 C25 1.531(10) . ?
C25 C26 1.542(9) . ?
C25 C27 1.556(9) . ?
C25 C28 1.502(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.403(9) . ?
C28 C33 1.412(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(9) . ?
C34 C35 1.389(9) . ?
C34 C39 1.406(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(8) . ?
C39 C40 1.520(8) . ?
C40 C41 1.534(8) . ?
C40 C42 1.545(8) . ?
C40 C43 1.534(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.383(9) . ?
C43 C48 1.420(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(8) . ?
O1 C49 1.418(9) . ?
O1 C52 1.427(10) . ?
O1A C49 1.427(11) . ?
O1A C52A 1.417(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.494(10) . ?
C49 C50A 1.483(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.485(10) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.481(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.476(10) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.472(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?

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 N1 101.0(3) . . ?
C2 N1 S1 106.5(4) . . ?
C3 N2 S1 107.3(4) . . ?
C19 N3 C16 117.1(5) . . ?
C33 N3 C16 117.1(5) . . ?
C33 N3 C19 117.3(5) . . ?
C34 N4 C10 120.3(5) . . ?
C34 N4 C48 119.6(5) . . ?
C48 N4 C10 118.1(5) . . ?
C2 C1 C7 123.5(5) . . ?
C6 C1 C2 114.6(5) . . ?
C6 C1 C7 121.9(5) . . ?
N1 C2 C1 125.7(5) . . ?
N1 C2 C3 113.3(5) . . ?
C1 C2 C3 121.0(5) . . ?
N2 C3 C2 111.8(5) . . ?
N2 C3 C4 126.1(5) . . ?
C4 C3 C2 122.1(5) . . ?
C3 C4 C13 122.0(5) . . ?
C5 C4 C3 115.2(5) . . ?
C5 C4 C13 122.8(5) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(6) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 123.8(5) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C1 118.9(5) . . ?
C12 C7 C1 123.1(5) . . ?
C12 C7 C8 118.0(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 N4 119.2(5) . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 N4 120.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C4 121.3(5) . . ?
C14 C13 C18 118.1(5) . . ?
C18 C13 C4 120.7(5) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 N3 119.0(5) . . ?
C17 C16 N3 120.1(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 N3 121.4(5) . . ?
C20 C19 C24 120.5(6) . . ?
C24 C19 N3 118.1(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(7) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(7) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C25 118.9(6) . . ?
C23 C24 C19 116.7(7) . . ?
C23 C24 C25 124.3(6) . . ?
C24 C25 C26 111.4(6) . . ?
C24 C25 C27 107.1(6) . . ?
C26 C25 C27 107.9(5) . . ?
C28 C25 C24 108.6(5) . . ?
C28 C25 C26 112.9(6) . . ?
C28 C25 C27 108.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 123.6(6) . . ?
C29 C28 C33 117.3(6) . . ?
C33 C28 C25 118.8(6) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.5(6) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
N3 C33 C28 119.0(6) . . ?
C32 C33 N3 120.6(5) . . ?
C32 C33 C28 120.4(6) . . ?
N4 C34 C39 118.7(5) . . ?
C35 C34 N4 121.6(5) . . ?
C35 C34 C39 119.7(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C40 118.0(5) . . ?
C38 C39 C34 118.2(6) . . ?
C38 C39 C40 123.5(5) . . ?
C39 C40 C41 113.1(5) . . ?
C39 C40 C42 107.4(5) . . ?
C39 C40 C43 108.0(5) . . ?
C41 C40 C42 108.8(5) . . ?
C41 C40 C43 111.3(5) . . ?
C43 C40 C42 108.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 124.1(5) . . ?
C44 C43 C48 118.7(5) . . ?
C48 C43 C40 116.9(5) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
N4 C48 C43 118.9(5) . . ?
C47 C48 N4 121.6(5) . . ?
C47 C48 C43 119.5(5) . . ?
C49 O1 C52 105.4(10) . . ?
C52A O1A C49 112.3(15) . . ?
O1 C49 H49A 110.7 . . ?
O1 C49 H49B 110.7 . . ?
O1 C49 C50 105.2(9) . . ?
O1A C49 H49C 109.4 . . ?
O1A C49 H49D 109.4 . . ?
O1A C49 C50A 111.3(13) . . ?
H49A C49 H49B 108.8 . . ?
H49C C49 H49D 108.0 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C50A C49 H49C 109.4 . . ?
C50A C49 H49D 109.4 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 C49 109.3(9) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C49 C50A H50C 113.1 . . ?
C49 C50A H50D 113.0 . . ?
H50C C50A H50D 110.4 . . ?
C51A C50A C49 93.3(16) . . ?
C51A C50A H50C 113.1 . . ?
C51A C50A H50D 113.0 . . ?
C50 C51 H51A 112.7 . . ?
C50 C51 H51B 112.7 . . ?
H51A C51 H51B 110.1 . . ?
C52 C51 C50 95.4(10) . . ?
C52 C51 H51A 112.7 . . ?
C52 C51 H51B 112.7 . . ?
C50A C51A H51C 108.3 . . ?
C50A C51A H51D 108.3 . . ?
H51C C51A H51D 107.4 . . ?
C52A C51A C50A 116(2) . . ?
C52A C51A H51C 108.3 . . ?
C52A C51A H51D 108.3 . . ?
O1 C52 C51 112.9(10) . . ?
O1 C52 H52A 109.0 . . ?
O1 C52 H52B 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
O1A C52A C51A 96.5(19) . . ?
O1A C52A H52C 112.5 . . ?
O1A C52A H52D 112.5 . . ?
C51A C52A H52C 112.5 . . ?
C51A C52A H52D 112.5 . . ?
H52C C52A H52D 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C2 C1 -179.6(5) . . . . ?
S1 N1 C2 C3 0.2(6) . . . . ?
S1 N2 C3 C2 1.3(6) . . . . ?
S1 N2 C3 C4 179.3(5) . . . . ?
N1 S1 N2 C3 -1.1(4) . . . . ?
N1 C2 C3 N2 -1.0(7) . . . . ?
N1 C2 C3 C4 -179.1(5) . . . . ?
N2 S1 N1 C2 0.5(4) . . . . ?
N2 C3 C4 C5 179.7(6) . . . . ?
N2 C3 C4 C13 0.0(9) . . . . ?
N3 C16 C17 C18 179.1(6) . . . . ?
N3 C19 C20 C21 -178.1(5) . . . . ?
N3 C19 C24 C23 179.3(5) . . . . ?
N3 C19 C24 C25 1.6(9) . . . . ?
N4 C10 C11 C12 -177.7(6) . . . . ?
N4 C34 C35 C36 177.8(5) . . . . ?
N4 C34 C39 C38 -174.9(5) . . . . ?
N4 C34 C39 C40 11.4(8) . . . . ?
C1 C2 C3 N2 178.8(5) . . . . ?
C1 C2 C3 C4 0.7(9) . . . . ?
C1 C7 C8 C9 178.1(6) . . . . ?
C1 C7 C12 C11 -177.6(6) . . . . ?
C2 C1 C6 C5 -2.6(9) . . . . ?
C2 C1 C7 C8 156.5(6) . . . . ?
C2 C1 C7 C12 -23.8(9) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C2 C3 C4 C13 177.8(6) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C3 C4 C13 C14 30.5(9) . . . . ?
C3 C4 C13 C18 -148.3(6) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C4 C13 C14 C15 -178.5(6) . . . . ?
C4 C13 C18 C17 177.5(6) . . . . ?
C5 C4 C13 C14 -149.1(6) . . . . ?
C5 C4 C13 C18 32.1(9) . . . . ?
C6 C1 C2 N1 -178.3(5) . . . . ?
C6 C1 C2 C3 1.8(8) . . . . ?
C6 C1 C7 C8 -24.0(9) . . . . ?
C6 C1 C7 C12 155.7(6) . . . . ?
C7 C1 C2 N1 1.2(9) . . . . ?
C7 C1 C2 C3 -178.6(5) . . . . ?
C7 C1 C6 C5 177.8(6) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C8 C7 C12 C11 2.1(9) . . . . ?
C8 C9 C10 N4 178.3(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 N4 C34 C35 8.4(8) . . . . ?
C10 N4 C34 C39 -171.5(5) . . . . ?
C10 N4 C48 C43 170.5(5) . . . . ?
C10 N4 C48 C47 -10.8(8) . . . . ?
C10 C11 C12 C7 -1.5(9) . . . . ?
C12 C7 C8 C9 -1.6(9) . . . . ?
C13 C4 C5 C6 -178.5(6) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C14 C13 C18 C17 -1.3(10) . . . . ?
C14 C15 C16 N3 179.9(6) . . . . ?
C14 C15 C16 C17 -1.6(10) . . . . ?
C15 C16 C17 C18 0.7(10) . . . . ?
C16 N3 C19 C20 -2.6(8) . . . . ?
C16 N3 C19 C24 179.3(5) . . . . ?
C16 N3 C33 C28 -175.6(5) . . . . ?
C16 N3 C33 C32 5.8(8) . . . . ?
C16 C17 C18 C13 0.8(10) . . . . ?
C18 C13 C14 C15 0.3(10) . . . . ?
C19 N3 C16 C15 -73.0(8) . . . . ?
C19 N3 C16 C17 108.6(7) . . . . ?
C19 N3 C33 C28 -28.4(8) . . . . ?
C19 N3 C33 C32 153.0(5) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C19 C24 C25 C26 -160.2(6) . . . . ?
C19 C24 C25 C27 82.1(7) . . . . ?
C19 C24 C25 C28 -35.3(8) . . . . ?
C20 C19 C24 C23 1.1(9) . . . . ?
C20 C19 C24 C25 -176.5(6) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C23 C24 C19 -1.5(10) . . . . ?
C22 C23 C24 C25 176.1(6) . . . . ?
C23 C24 C25 C26 22.4(9) . . . . ?
C23 C24 C25 C27 -95.4(7) . . . . ?
C23 C24 C25 C28 147.2(6) . . . . ?
C24 C19 C20 C21 0.0(9) . . . . ?
C24 C25 C28 C29 -146.7(6) . . . . ?
C24 C25 C28 C33 39.4(7) . . . . ?
C25 C28 C29 C30 -170.4(6) . . . . ?
C25 C28 C33 N3 -9.6(8) . . . . ?
C25 C28 C33 C32 169.1(5) . . . . ?
C26 C25 C28 C29 -22.8(9) . . . . ?
C26 C25 C28 C33 163.3(6) . . . . ?
C27 C25 C28 C29 97.1(7) . . . . ?
C27 C25 C28 C33 -76.8(7) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C29 C28 C33 N3 176.2(5) . . . . ?
C29 C28 C33 C32 -5.2(9) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C31 C32 C33 N3 -178.3(5) . . . . ?
C31 C32 C33 C28 3.0(9) . . . . ?
C33 N3 C16 C15 74.3(8) . . . . ?
C33 N3 C16 C17 -104.2(7) . . . . ?
C33 N3 C19 C20 -149.8(6) . . . . ?
C33 N3 C19 C24 32.1(8) . . . . ?
C33 C28 C29 C30 3.6(9) . . . . ?
C34 N4 C10 C9 105.8(7) . . . . ?
C34 N4 C10 C11 -76.2(8) . . . . ?
C34 N4 C48 C43 -25.5(8) . . . . ?
C34 N4 C48 C47 153.3(5) . . . . ?
C34 C35 C36 C37 -1.3(9) . . . . ?
C34 C39 C40 C41 -165.6(5) . . . . ?
C34 C39 C40 C42 74.4(7) . . . . ?
C34 C39 C40 C43 -42.0(7) . . . . ?
C35 C34 C39 C38 5.2(9) . . . . ?
C35 C34 C39 C40 -168.5(5) . . . . ?
C35 C36 C37 C38 1.9(9) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C37 C38 C39 C34 -4.6(9) . . . . ?
C37 C38 C39 C40 168.7(6) . . . . ?
C38 C39 C40 C41 21.1(8) . . . . ?
C38 C39 C40 C42 -99.0(7) . . . . ?
C38 C39 C40 C43 144.7(6) . . . . ?
C39 C34 C35 C36 -2.3(9) . . . . ?
C39 C40 C43 C44 -144.8(6) . . . . ?
C39 C40 C43 C48 40.8(7) . . . . ?
C40 C43 C44 C45 -170.7(5) . . . . ?
C40 C43 C48 N4 -9.7(8) . . . . ?
C40 C43 C48 C47 171.5(5) . . . . ?
C41 C40 C43 C44 -20.2(8) . . . . ?
C41 C40 C43 C48 165.5(5) . . . . ?
C42 C40 C43 C44 99.2(6) . . . . ?
C42 C40 C43 C48 -75.1(6) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C44 C43 C48 N4 175.7(5) . . . . ?
C44 C43 C48 C47 -3.1(8) . . . . ?
C44 C45 C46 C47 -2.4(9) . . . . ?
C45 C46 C47 C48 2.8(8) . . . . ?
C46 C47 C48 N4 -178.8(5) . . . . ?
C46 C47 C48 C43 0.0(8) . . . . ?
C48 N4 C10 C9 -90.3(7) . . . . ?
C48 N4 C10 C11 87.7(7) . . . . ?
C48 N4 C34 C35 -155.3(6) . . . . ?
C48 N4 C34 C39 24.8(8) . . . . ?
C48 C43 C44 C45 3.6(8) . . . . ?
O1 C49 C50 C51 -22.8(14) . . . . ?
O1A C49 C50A C51A 21(3) . . . . ?
C49 O1 C52 C51 20.9(17) . . . . ?
C49 O1A C52A C51A -14(3) . . . . ?
C49 C50 C51 C52 32.0(14) . . . . ?
C49 C50A C51A C52A -33(4) . . . . ?
C50 C51 C52 O1 -32.5(16) . . . . ?
C50A C51A C52A O1A 31(4) . . . . ?
C52 O1 C49 C50 1.5(14) . . . . ?
C52A O1A C49 C50A -5(3) . . . . ?

# end Validation Reply Form
_olex2_date_sample_submission    2018-12-17
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id NP-03-059
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT411_zh031               
;
PROBLEM: Short Inter H...H Contact  H22      ..H52C     .       1.90 Ang.  
RESPONSE: H52C is a hydrogen atom on the minor fragment of a disordered 
THF molecule.
;
# start Validation Reply Form
_vrf_THETM01_zh031               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was weakly scattering, with no useable data beyond 0.93A.
;
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_zh029
_database_code_depnum_ccdc_archive 'CCDC 1953989'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
4,7-bis(4-(10H-phenoxazin-10-yl)phenyl)-2,1,3-benzothiadiazole
_chemical_formula_moiety         'C6 H5 Cl1, 1.5(C42 H26 N4 O2 S)'
_chemical_formula_sum            'C69 H44 Cl N6 O3 S1.50'
_chemical_formula_weight         1088.64
_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'
Cl Cl 0.1484 0.1585 '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                   9.0449(6)
_cell_length_b                   24.4570(16)
_cell_length_c                   23.2721(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.117(2)
_cell_angle_gamma                90
_cell_volume                     5127.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0540 before and 0.0509 after correction. The ratio of minimum to maximum transmission is 0.9630. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of cholorobenzene and heptane  by slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_min         1.665
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11562
_reflns_number_total             15663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.007
_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)+(0.0533P)²+2.1197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C68-C69 \\sim C68-C71A
 with sigma of 0.02
 C72-C71 \\sim C68A-C69A
 with sigma of 0.02
 C69-C70 \\sim C71A-C70A
 with sigma of 0.02
 C70-C71 \\sim C70A-C69A
 with sigma of 0.02
 Cl1-C68 \\sim Cl1A-C68
 with sigma of 0.04
 Cl1-C72 \\sim Cl1A-C68A
 with sigma of 0.04
 C68-C72 \\sim C68-C68A
 with sigma of 0.04
 C68-C70 \\sim C68-C70A
 with sigma of 0.04
 C72-C70 \\sim C68A-C70A
 with sigma of 0.04
 C69-C71 \\sim C71A-C69A
 with sigma of 0.04
 C69-C68 \\sim C71A-C72A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C67 \\sim C68 \\sim H68 \\sim C69 \\sim H69 \\sim C70 \\sim H70 \\sim
C71 \\sim H71 \\sim C72 \\sim H72 \\sim Cl1A \\sim C67A \\sim C68A \\sim H68A
\\sim C69A \\sim H69A \\sim C70A \\sim H70A \\sim C71A \\sim H71A \\sim C72A
\\sim H72A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C72A) = Uanis(C68)
Uanis(C68A) = Uanis(C71)
4. Rigid body (RIGU) restrains
 Cl1, C67, C68, H68, C69, H69, C70, H70, C71, H71, C72, H72, Cl1A, C67A, C68A,
 H68A, C69A, H69A, C70A, H70A, C71A, H71A, C72A, H72A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=
 Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=1-FVAR(1)
 Sof(Cl1)=Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=
 Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=FVAR(1)
 Fixed Sof: S2(0.5) N5(0.5) N6(0.5) C43(0.5) C44(0.5) C45(0.5) C46(0.5)
 H46(0.5) C47(0.5) H47(0.5) C48(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C68A(H68A), C69A(H69A),
 C70A(H70A), C71A(H71A), C72A(H72A), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C47(H47),
  C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C62(H62), C63(H63), C64(H64), C65(H65)
6.b Fitted hexagon refined as free rotating group:
 C67A(C68A,C69A,C70A,C71A,C72A)
;
_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
Cl1 Cl 0.77968(5) 0.13314(2) 0.09151(2) 0.03535(15) Uani 0.9271(15) 1 d D U P A
1
C67 C 0.79874(19) 0.20273(9) 0.10660(7) 0.0263(4) Uani 0.9271(15) 1 d . U P A 1
C68 C 0.8883(2) 0.21881(10) 0.15539(8) 0.0262(4) Uani 0.9271(15) 1 d D U P A 1
H68 H 0.941022 0.192461 0.179193 0.031 Uiso 0.9271(15) 1 calc R U P A 1
C69 C 0.8990(2) 0.27375(9) 0.16854(8) 0.0283(4) Uani 0.9271(15) 1 d D U P A 1
H69 H 0.959478 0.285470 0.201741 0.034 Uiso 0.9271(15) 1 calc R U P A 1
C70 C 0.8215(2) 0.31216(10) 0.13325(8) 0.0337(5) Uani 0.9271(15) 1 d D U P A 1
H70 H 0.828556 0.349942 0.142569 0.040 Uiso 0.9271(15) 1 calc R U P A 1
C71 C 0.7339(3) 0.29513(10) 0.08452(8) 0.0387(5) Uani 0.9271(15) 1 d D U P A 1
H71 H 0.681923 0.321431 0.060406 0.046 Uiso 0.9271(15) 1 calc R U P A 1
C72 C 0.7216(2) 0.24016(11) 0.07074(9) 0.0338(5) Uani 0.9271(15) 1 d D U P A 1
H72 H 0.661667 0.228378 0.037446 0.041 Uiso 0.9271(15) 1 calc R U P A 1
Cl1A Cl 0.8880(10) 0.3202(4) 0.1755(5) 0.066(3) Uani 0.0729(15) 1 d D U P A 2
C67A C 0.835(2) 0.2650(7) 0.1357(7) 0.033(3) Uani 0.0729(15) 1 d . U P A 2
C68A C 0.737(2) 0.2715(6) 0.0866(8) 0.0387(5) Uani 0.0729(15) 1 d DG U P A 2
H68A H 0.704215 0.307031 0.074901 0.046 Uiso 0.0729(15) 1 calc R U P A 2
C69A C 0.688(2) 0.2260(8) 0.0546(7) 0.036(4) Uani 0.0729(15) 1 d DG U P A 2
H69A H 0.620908 0.230477 0.021045 0.044 Uiso 0.0729(15) 1 calc R U P A 2
C70A C 0.7358(18) 0.1741(6) 0.0718(6) 0.029(4) Uani 0.0729(15) 1 d DG U P A 2
H70A H 0.701943 0.143019 0.049901 0.034 Uiso 0.0729(15) 1 calc R U P A 2
C71A C 0.8334(18) 0.1676(6) 0.1209(7) 0.024(3) Uani 0.0729(15) 1 d DG U P A 2
H71A H 0.866286 0.132114 0.132614 0.029 Uiso 0.0729(15) 1 calc R U P A 2
C72A C 0.883(2) 0.2131(8) 0.1529(7) 0.0262(4) Uani 0.0729(15) 1 d DG U P A 2
H72A H 0.949595 0.208667 0.186471 0.031 Uiso 0.0729(15) 1 calc R U P A 2
S1 S 0.59158(4) 0.44339(2) 0.03254(2) 0.01926(8) Uani 1 1 d . . . . .
O1 O -0.37521(11) 0.29205(5) -0.23354(4) 0.0220(2) Uani 1 1 d . . . . .
O2 O 1.01128(12) 0.35178(5) 0.46950(4) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.60048(13) 0.42781(5) 0.10022(5) 0.0162(2) Uani 1 1 d . . . . .
N2 N 0.43917(13) 0.41340(5) 0.00864(5) 0.0150(2) Uani 1 1 d . . . . .
N3 N -0.15873(13) 0.31469(6) -0.14165(5) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.82524(14) 0.38348(6) 0.37075(5) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.44568(15) 0.37236(6) 0.16068(5) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.47970(15) 0.39710(6) 0.10763(5) 0.0121(2) Uani 1 1 d . . . . .
C3 C 0.38682(14) 0.38859(6) 0.05456(5) 0.0116(2) Uani 1 1 d . . . . .
C4 C 0.25826(14) 0.35446(6) 0.05288(5) 0.0120(2) Uani 1 1 d . . . . .
C5 C 0.22977(16) 0.33147(6) 0.10475(6) 0.0160(3) Uani 1 1 d . . . . .
H5 H 0.145173 0.308577 0.105702 0.019 Uiso 1 1 calc R . . . .
C6 C 0.32039(16) 0.34027(6) 0.15678(6) 0.0157(3) Uani 1 1 d . . . . .
H6 H 0.293064 0.323037 0.190854 0.019 Uiso 1 1 calc R . . . .
C7 C 0.54202(15) 0.37778(6) 0.21545(5) 0.0137(3) Uani 1 1 d . . . . .
C8 C 0.55587(16) 0.33263(6) 0.25275(6) 0.0171(3) Uani 1 1 d . . . . .
H8 H 0.502036 0.300105 0.242888 0.021 Uiso 1 1 calc R . . . .
C9 C 0.64736(16) 0.33492(7) 0.30390(6) 0.0183(3) Uani 1 1 d . . . . .
H9 H 0.657130 0.303863 0.328466 0.022 Uiso 1 1 calc R . . . .
C10 C 0.72455(16) 0.38260(7) 0.31916(6) 0.0179(3) Uani 1 1 d . . . . .
C11 C 0.71020(16) 0.42817(6) 0.28341(6) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.761119 0.461047 0.294360 0.022 Uiso 1 1 calc R . . . .
C12 C 0.62068(16) 0.42553(6) 0.23131(6) 0.0164(3) Uani 1 1 d . . . . .
H12 H 0.613171 0.456415 0.206459 0.020 Uiso 1 1 calc R . . . .
C13 C 0.15907(15) 0.34380(6) -0.00019(5) 0.0126(2) Uani 1 1 d . . . . .
C14 C 0.11933(15) 0.38524(6) -0.04021(5) 0.0140(3) Uani 1 1 d . . . . .
H14 H 0.164181 0.420272 -0.035544 0.017 Uiso 1 1 calc R . . . .
C15 C 0.01489(15) 0.37564(6) -0.08670(6) 0.0149(3) Uani 1 1 d . . . . .
H15 H -0.013333 0.404286 -0.112987 0.018 Uiso 1 1 calc R . . . .
C16 C -0.04789(15) 0.32417(6) -0.09458(6) 0.0156(3) Uani 1 1 d . . . . .
C17 C -0.00484(16) 0.28181(6) -0.05677(6) 0.0173(3) Uani 1 1 d . . . . .
H17 H -0.044992 0.246210 -0.063165 0.021 Uiso 1 1 calc R . . . .
C18 C 0.09711(16) 0.29176(6) -0.00959(6) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.125005 0.262943 0.016521 0.020 Uiso 1 1 calc R . . . .
C19 C -0.30776(15) 0.30586(6) -0.13079(6) 0.0141(3) Uani 1 1 d . . . . .
C20 C -0.35627(16) 0.30887(6) -0.07578(6) 0.0168(3) Uani 1 1 d . . . . .
H20 H -0.288313 0.318684 -0.043960 0.020 Uiso 1 1 calc R . . . .
C21 C -0.50327(16) 0.29766(6) -0.06694(6) 0.0178(3) Uani 1 1 d . . . . .
H21 H -0.534562 0.299545 -0.029095 0.021 Uiso 1 1 calc R . . . .
C22 C -0.60407(16) 0.28382(6) -0.11263(6) 0.0186(3) Uani 1 1 d . . . . .
H22 H -0.704007 0.275691 -0.106267 0.022 Uiso 1 1 calc R . . . .
C23 C -0.55816(16) 0.28186(6) -0.16825(6) 0.0176(3) Uani 1 1 d . . . . .
H23 H -0.626924 0.272714 -0.200048 0.021 Uiso 1 1 calc R . . . .
C24 C -0.41210(15) 0.29330(6) -0.17686(6) 0.0151(3) Uani 1 1 d . . . . .
C25 C -0.22762(15) 0.29834(6) -0.24320(6) 0.0148(3) Uani 1 1 d . . . . .
C26 C -0.19271(16) 0.29376(6) -0.29960(6) 0.0167(3) Uani 1 1 d . . . . .
H26 H -0.269048 0.287282 -0.329570 0.020 Uiso 1 1 calc R . . . .
C27 C -0.04574(17) 0.29862(6) -0.31269(6) 0.0177(3) Uani 1 1 d . . . . .
H27 H -0.021421 0.295575 -0.351436 0.021 Uiso 1 1 calc R . . . .
C28 C 0.06438(16) 0.30795(6) -0.26842(6) 0.0170(3) Uani 1 1 d . . . . .
H28 H 0.164838 0.311012 -0.276918 0.020 Uiso 1 1 calc R . . . .
C29 C 0.02900(15) 0.31290(6) -0.21143(6) 0.0148(3) Uani 1 1 d . . . . .
H29 H 0.105691 0.319134 -0.181530 0.018 Uiso 1 1 calc R . . . .
C30 C -0.11798(15) 0.30876(6) -0.19799(6) 0.0141(3) Uani 1 1 d . . . . .
C31 C 0.97357(15) 0.36772(6) 0.36592(6) 0.0156(3) Uani 1 1 d . . . . .
C32 C 1.03624(17) 0.36727(7) 0.31323(6) 0.0195(3) Uani 1 1 d . . . . .
H32 H 0.977996 0.377801 0.279036 0.023 Uiso 1 1 calc R . . . .
C33 C 1.18277(17) 0.35159(7) 0.31036(7) 0.0224(3) Uani 1 1 d . . . . .
H33 H 1.224213 0.351849 0.274258 0.027 Uiso 1 1 calc R . . . .
C34 C 1.26916(18) 0.33559(7) 0.35952(7) 0.0253(3) Uani 1 1 d . . . . .
H34 H 1.369208 0.324553 0.357327 0.030 Uiso 1 1 calc R . . . .
C35 C 1.20774(18) 0.33585(7) 0.41216(7) 0.0237(3) Uani 1 1 d . . . . .
H35 H 1.265935 0.324805 0.446176 0.028 Uiso 1 1 calc R . . . .
C36 C 1.06282(16) 0.35206(6) 0.41520(6) 0.0171(3) Uani 1 1 d . . . . .
C37 C 0.86186(16) 0.36081(7) 0.47280(6) 0.0188(3) Uani 1 1 d . . . . .
C38 C 0.81015(19) 0.35529(7) 0.52674(6) 0.0248(3) Uani 1 1 d . . . . .
H38 H 0.876371 0.344771 0.558820 0.030 Uiso 1 1 calc R . . . .
C39 C 0.6622(2) 0.36506(10) 0.53407(7) 0.0385(5) Uani 1 1 d . . . . .
H39 H 0.626564 0.361531 0.571080 0.046 Uiso 1 1 calc R . . . .
C40 C 0.5672(2) 0.37993(12) 0.48715(8) 0.0531(7) Uani 1 1 d . . . . .
H40 H 0.465478 0.386542 0.491810 0.064 Uiso 1 1 calc R . . . .
C41 C 0.61963(19) 0.38538(11) 0.43253(7) 0.0451(6) Uani 1 1 d . . . . .
H41 H 0.552823 0.395559 0.400501 0.054 Uiso 1 1 calc R . . . .
C42 C 0.76765(17) 0.37611(7) 0.42466(6) 0.0228(3) Uani 1 1 d . . . . .
S2 S 0.37973(8) 0.48721(3) 0.56695(3) 0.01999(15) Uani 0.5 1 d . . P B -1
O3 O 0.36495(12) 0.53866(5) 0.11003(4) 0.0195(2) Uani 1 1 d . . . . .
N5 N 0.3235(3) 0.49531(10) 0.49963(10) 0.0163(5) Uani 0.5 1 d . . P B -1
N6 N 0.2241(3) 0.48552(11) 0.59601(10) 0.0173(5) Uani 0.5 1 d . . P B -1
N7 N 0.27161(13) 0.53588(5) 0.22242(5) 0.0165(2) Uani 1 1 d . . . . .
C43 C 0.1728(6) 0.4973(3) 0.4965(3) 0.0113(10) Uani 0.5 1 d . U P B -1
C44 C 0.1150(6) 0.4913(4) 0.5523(4) 0.0124(10) Uani 0.5 1 d . U P B -1
C45 C -0.0397(8) 0.4935(6) 0.5578(5) 0.0135(14) Uani 0.5 1 d . U P . .
C46 C -0.1291(6) 0.5023(4) 0.5078(4) 0.0186(13) Uani 0.5 1 d . U P B -1
H46 H -0.233517 0.504008 0.509678 0.022 Uiso 0.5 1 calc R . P B -1
C47 C -0.0714(6) 0.5089(4) 0.4532(4) 0.0173(13) Uani 0.5 1 d . U P B -1
H47 H -0.139019 0.515244 0.420213 0.021 Uiso 0.5 1 calc R . P B -1
C48 C 0.0766(8) 0.5066(5) 0.4460(5) 0.0121(13) Uani 0.5 1 d . U P B -1
C49 C 0.11838(19) 0.51472(6) 0.38733(6) 0.0200(3) Uani 1 1 d . . . . .
C50 C 0.05892(18) 0.55529(6) 0.34971(6) 0.0195(3) Uani 1 1 d . . . . .
H50 H -0.019545 0.577695 0.360756 0.023 Uiso 1 1 calc R . . . .
C51 C 0.11331(16) 0.56315(6) 0.29643(6) 0.0169(3) Uani 1 1 d . . . . .
H51 H 0.073801 0.591394 0.271576 0.020 Uiso 1 1 calc R . . . .
C52 C 0.22551(15) 0.52970(6) 0.27953(6) 0.0152(3) Uani 1 1 d . . . . .
C53 C 0.28631(17) 0.48914(6) 0.31658(6) 0.0179(3) Uani 1 1 d . . . . .
H53 H 0.363474 0.466349 0.305091 0.021 Uiso 1 1 calc R . . . .
C54 C 0.23346(18) 0.48221(6) 0.37038(6) 0.0205(3) Uani 1 1 d . . . . .
H54 H 0.276204 0.455038 0.395888 0.025 Uiso 1 1 calc R . . . .
C55 C 0.18357(15) 0.51210(6) 0.17624(6) 0.0135(3) Uani 1 1 d . . . . .
C56 C 0.04681(16) 0.48790(6) 0.18269(6) 0.0183(3) Uani 1 1 d . . . . .
H56 H 0.011641 0.485957 0.219905 0.022 Uiso 1 1 calc R . . . .
C57 C -0.03923(17) 0.46650(7) 0.13540(6) 0.0214(3) Uani 1 1 d . . . . .
H57 H -0.133329 0.450857 0.140451 0.026 Uiso 1 1 calc R . . . .
C58 C 0.01172(17) 0.46790(6) 0.08097(6) 0.0195(3) Uani 1 1 d . . . . .
H58 H -0.046462 0.452929 0.048761 0.023 Uiso 1 1 calc R . . . .
C59 C 0.14909(16) 0.49149(6) 0.07403(6) 0.0159(3) Uani 1 1 d . . . . .
H59 H 0.185270 0.492398 0.036956 0.019 Uiso 1 1 calc R . . . .
C60 C 0.23284(15) 0.51355(6) 0.12080(6) 0.0138(3) Uani 1 1 d . . . . .
C61 C 0.46297(15) 0.55122(6) 0.15772(6) 0.0141(3) Uani 1 1 d . . . . .
C62 C 0.60619(16) 0.56419(6) 0.14708(6) 0.0170(3) Uani 1 1 d . . . . .
H62 H 0.634253 0.564079 0.108708 0.020 Uiso 1 1 calc R . . . .
C63 C 0.70956(17) 0.57745(6) 0.19288(6) 0.0195(3) Uani 1 1 d . . . . .
H63 H 0.809097 0.585647 0.185954 0.023 Uiso 1 1 calc R . . . .
C64 C 0.66693(16) 0.57867(6) 0.24859(6) 0.0186(3) Uani 1 1 d . . . . .
H64 H 0.737057 0.588364 0.279756 0.022 Uiso 1 1 calc R . . . .
C65 C 0.52173(16) 0.56577(6) 0.25915(6) 0.0159(3) Uani 1 1 d . . . . .
H65 H 0.493113 0.567153 0.297423 0.019 Uiso 1 1 calc R . . . .
C66 C 0.41822(15) 0.55083(6) 0.21386(6) 0.0134(2) 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
Cl1 C67 1.743(2) . ?
C67 C68 1.391(2) . ?
C67 C72 1.384(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(3) . ?
C72 H72 0.9500 . ?
Cl1A C67A 1.683(16) . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C68A H68A 0.9500 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9500 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9500 . ?
S1 N1 1.6154(12) . ?
S1 N2 1.6158(12) . ?
O1 C24 1.3894(16) . ?
O1 C25 1.3819(17) . ?
O2 C36 1.3854(17) . ?
O2 C37 1.3783(18) . ?
N1 C2 1.3494(17) . ?
N2 C3 1.3507(17) . ?
N3 C16 1.4363(17) . ?
N3 C19 1.4100(17) . ?
N3 C30 1.4007(17) . ?
N4 C10 1.4409(17) . ?
N4 C31 1.4100(18) . ?
N4 C42 1.4124(18) . ?
C1 C2 1.4327(18) . ?
C1 C6 1.3749(19) . ?
C1 C7 1.4845(18) . ?
C2 C3 1.4456(17) . ?
C3 C4 1.4291(18) . ?
C4 C5 1.3767(18) . ?
C4 C13 1.4834(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.4167(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(2) . ?
C7 C12 1.400(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3891(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3981(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.4015(19) . ?
C13 C18 1.400(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3913(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3907(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3919(18) . ?
C19 C24 1.3979(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3824(19) . ?
C25 C26 1.3817(19) . ?
C25 C30 1.4032(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3969(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.3963(19) . ?
C31 C32 1.3960(19) . ?
C31 C36 1.3960(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(2) . ?
C37 C38 1.385(2) . ?
C37 C42 1.397(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(2) . ?
S2 N5 1.616(2) . ?
S2 N6 1.616(3) . ?
O3 C60 1.3859(16) . ?
O3 C61 1.3916(16) . ?
N5 C43 1.359(5) . ?
N6 C44 1.359(6) . ?
N7 C52 1.4359(16) . ?
N7 C55 1.4051(17) . ?
N7 C66 1.4068(17) . ?
C43 C44 1.450(11) . ?
C43 C48 1.417(10) . ?
C44 C45 1.417(8) . ?
C45 C46 1.373(10) . ?
C45 C49 1.530(12) 3_566 ?
C46 H46 0.9500 . ?
C46 C47 1.427(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.364(8) . ?
C48 C49 1.463(13) . ?
C49 C50 1.399(2) . ?
C49 C54 1.394(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.3875(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(2) . ?
C52 C53 1.395(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.3899(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.3915(19) . ?
C55 C60 1.4027(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.3792(19) . ?
C61 C62 1.3774(19) . ?
C61 C66 1.4018(18) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.394(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.3946(19) . ?

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
C68 C67 Cl1 118.70(16) . . ?
C72 C67 Cl1 119.24(16) . . ?
C72 C67 C68 122.0(2) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.7(2) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.22(19) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(2) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(2) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 H72 120.8 . . ?
C71 C72 C67 118.5(2) . . ?
C71 C72 H72 120.8 . . ?
C68A C67A Cl1A 119.4(12) . . ?
C68A C67A C72A 120.0 . . ?
C72A C67A Cl1A 120.5(12) . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
N1 S1 N2 101.27(6) . . ?
C25 O1 C24 117.98(11) . . ?
C37 O2 C36 117.48(11) . . ?
C2 N1 S1 106.58(9) . . ?
C3 N2 S1 106.26(9) . . ?
C19 N3 C16 120.10(11) . . ?
C30 N3 C16 120.43(11) . . ?
C30 N3 C19 119.17(11) . . ?
C31 N4 C10 117.69(11) . . ?
C31 N4 C42 117.70(12) . . ?
C42 N4 C10 118.85(12) . . ?
C2 C1 C7 123.19(12) . . ?
C6 C1 C2 115.05(12) . . ?
C6 C1 C7 121.67(12) . . ?
N1 C2 C1 125.72(12) . . ?
N1 C2 C3 112.72(11) . . ?
C1 C2 C3 121.49(12) . . ?
N2 C3 C2 113.16(11) . . ?
N2 C3 C4 125.63(12) . . ?
C4 C3 C2 121.12(11) . . ?
C3 C4 C13 123.75(11) . . ?
C5 C4 C3 115.47(12) . . ?
C5 C4 C13 120.77(12) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.24(13) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 123.63(12) . . ?
C1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 C1 118.29(12) . . ?
C12 C7 C1 123.13(13) . . ?
C12 C7 C8 118.57(12) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.79(14) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.03(14) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 N4 119.44(14) . . ?
C9 C10 C11 120.15(13) . . ?
C11 C10 N4 120.33(14) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.86(14) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.57(13) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C4 121.77(12) . . ?
C18 C13 C4 119.59(12) . . ?
C18 C13 C14 118.56(12) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.72(13) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.86(13) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 N3 119.82(13) . . ?
C15 C16 C17 120.25(12) . . ?
C17 C16 N3 119.92(13) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.81(13) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.70(13) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 N3 122.79(12) . . ?
C20 C19 C24 118.07(12) . . ?
C24 C19 N3 119.14(12) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.63(13) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.61(13) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.51(13) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.67(13) . . ?
C24 C23 H23 120.2 . . ?
O1 C24 C19 122.01(12) . . ?
C23 C24 O1 116.54(12) . . ?
C23 C24 C19 121.45(12) . . ?
O1 C25 C30 121.78(12) . . ?
C26 C25 O1 116.83(12) . . ?
C26 C25 C30 121.39(13) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.23(13) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.15(13) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.63(13) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.64(13) . . ?
C30 C29 H29 119.7 . . ?
N3 C30 C25 119.55(12) . . ?
C29 C30 N3 122.51(12) . . ?
C29 C30 C25 117.94(12) . . ?
C32 C31 N4 122.41(13) . . ?
C36 C31 N4 119.62(12) . . ?
C36 C31 C32 117.97(13) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.61(14) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.66(14) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.15(14) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.26(14) . . ?
C36 C35 H35 119.9 . . ?
O2 C36 C31 122.26(13) . . ?
C35 C36 O2 116.41(13) . . ?
C35 C36 C31 121.33(14) . . ?
O2 C37 C38 116.55(13) . . ?
O2 C37 C42 121.97(13) . . ?
C38 C37 C42 121.46(14) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.20(15) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.30(15) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.45(17) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.86(16) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 N4 119.98(13) . . ?
C41 C42 N4 122.25(14) . . ?
C41 C42 C37 117.73(14) . . ?
N5 S2 N6 101.42(13) . . ?
C60 O3 C61 116.86(10) . . ?
C43 N5 S2 106.5(3) . . ?
C44 N6 S2 106.6(4) . . ?
C55 N7 C52 118.22(11) . . ?
C55 N7 C66 118.45(11) . . ?
C66 N7 C52 120.90(11) . . ?
N5 C43 C44 112.9(5) . . ?
N5 C43 C48 126.0(6) . . ?
C48 C43 C44 121.0(6) . . ?
N6 C44 C43 112.6(5) . . ?
N6 C44 C45 126.4(8) . . ?
C45 C44 C43 120.9(7) . . ?
C44 C45 C49 127.3(8) . 3_566 ?
C46 C45 C44 116.2(8) . . ?
C46 C45 C49 116.4(6) . 3_566 ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.5(6) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(8) . . ?
C48 C47 H47 118.5 . . ?
C43 C48 C49 127.3(6) . . ?
C47 C48 C43 116.2(9) . . ?
C47 C48 C49 116.5(7) . . ?
C48 C49 C45 12.7(5) . 3_566 ?
C50 C49 C45 115.7(4) . 3_566 ?
C50 C49 C48 124.3(5) . . ?
C54 C49 C45 125.2(5) . 3_566 ?
C54 C49 C48 116.6(4) . . ?
C54 C49 C50 118.85(13) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.70(14) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.88(14) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 N7 118.73(13) . . ?
C51 C52 C53 120.14(12) . . ?
C53 C52 N7 121.06(13) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.69(14) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.71(14) . . ?
C53 C54 H54 119.6 . . ?
C56 C55 N7 122.83(12) . . ?
C56 C55 C60 117.93(12) . . ?
C60 C55 N7 119.22(12) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 120.95(13) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.34(14) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.27(13) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.24(13) . . ?
C60 C59 H59 119.9 . . ?
O3 C60 C55 121.82(12) . . ?
C59 C60 O3 116.90(12) . . ?
C59 C60 C55 121.25(13) . . ?
O3 C61 C66 121.70(12) . . ?
C62 C61 O3 116.74(12) . . ?
C62 C61 C66 121.56(12) . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.62(13) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.83(13) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.36(13) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.37(13) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 N7 119.20(12) . . ?
C65 C66 N7 122.61(12) . . ?
C65 C66 C61 118.19(12) . . ?

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
Cl1 C67 C68 C69 -177.62(15) . . . . ?
Cl1 C67 C72 C71 177.73(15) . . . . ?
C67 C68 C69 C70 -0.2(3) . . . . ?
C68 C67 C72 C71 -0.5(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C69 C70 C71 C72 0.6(3) . . . . ?
C70 C71 C72 C67 -0.1(3) . . . . ?
C72 C67 C68 C69 0.6(3) . . . . ?
Cl1A C67A C68A C69A -177.5(15) . . . . ?
Cl1A C67A C72A C71A 177.5(15) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?
S1 N1 C2 C1 177.24(12) . . . . ?
S1 N1 C2 C3 0.22(14) . . . . ?
S1 N2 C3 C2 0.48(14) . . . . ?
S1 N2 C3 C4 -176.13(12) . . . . ?
O1 C25 C26 C27 -178.83(13) . . . . ?
O1 C25 C30 N3 -2.0(2) . . . . ?
O1 C25 C30 C29 178.09(13) . . . . ?
O2 C37 C38 C39 178.30(16) . . . . ?
O2 C37 C42 N4 -0.8(2) . . . . ?
O2 C37 C42 C41 -178.67(18) . . . . ?
N1 S1 N2 C3 -0.32(11) . . . . ?
N1 C2 C3 N2 -0.48(17) . . . . ?
N1 C2 C3 C4 176.30(13) . . . . ?
N2 S1 N1 C2 0.05(11) . . . . ?
N2 C3 C4 C5 177.11(14) . . . . ?
N2 C3 C4 C13 -3.2(2) . . . . ?
N3 C16 C17 C18 -176.84(13) . . . . ?
N3 C19 C20 C21 -177.38(14) . . . . ?
N3 C19 C24 O1 -3.5(2) . . . . ?
N3 C19 C24 C23 177.05(14) . . . . ?
N4 C10 C11 C12 175.23(13) . . . . ?
N4 C31 C32 C33 179.86(15) . . . . ?
N4 C31 C36 O2 -0.5(2) . . . . ?
N4 C31 C36 C35 179.31(15) . . . . ?
C1 C2 C3 N2 -177.64(13) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C7 C8 C9 178.41(13) . . . . ?
C1 C7 C12 C11 -179.77(13) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C1 C7 C8 -143.41(14) . . . . ?
C2 C1 C7 C12 35.9(2) . . . . ?
C2 C3 C4 C5 0.75(19) . . . . ?
C2 C3 C4 C13 -179.60(12) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C3 C4 C13 C14 -40.6(2) . . . . ?
C3 C4 C13 C18 142.59(14) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C13 C14 C15 -173.66(12) . . . . ?
C4 C13 C18 C17 175.16(13) . . . . ?
C5 C4 C13 C14 139.05(14) . . . . ?
C5 C4 C13 C18 -37.78(19) . . . . ?
C6 C1 C2 N1 -176.40(14) . . . . ?
C6 C1 C2 C3 0.38(19) . . . . ?
C6 C1 C7 C8 32.8(2) . . . . ?
C6 C1 C7 C12 -147.83(15) . . . . ?
C7 C1 C2 N1 0.1(2) . . . . ?
C7 C1 C2 C3 176.85(13) . . . . ?
C7 C1 C6 C5 -176.38(13) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C8 C9 C10 N4 -176.64(13) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C10 N4 C31 C32 19.4(2) . . . . ?
C10 N4 C31 C36 -160.81(14) . . . . ?
C10 N4 C42 C37 161.19(15) . . . . ?
C10 N4 C42 C41 -21.1(3) . . . . ?
C10 C11 C12 C7 1.7(2) . . . . ?
C12 C7 C8 C9 -1.0(2) . . . . ?
C13 C4 C5 C6 -179.89(13) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C13 C18 C17 -1.8(2) . . . . ?
C14 C15 C16 N3 178.26(12) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C15 C16 C17 C18 2.6(2) . . . . ?
C16 N3 C19 C20 3.7(2) . . . . ?
C16 N3 C19 C24 -176.00(14) . . . . ?
C16 N3 C30 C25 178.63(14) . . . . ?
C16 N3 C30 C29 -1.5(2) . . . . ?
C16 C17 C18 C13 -1.1(2) . . . . ?
C18 C13 C14 C15 3.2(2) . . . . ?
C19 N3 C16 C15 -109.68(16) . . . . ?
C19 N3 C16 C17 69.76(19) . . . . ?
C19 N3 C30 C25 4.9(2) . . . . ?
C19 N3 C30 C29 -175.23(14) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C19 C24 O1 176.80(14) . . . . ?
C20 C19 C24 C23 -2.7(2) . . . . ?
C20 C21 C22 C23 -0.9(2) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 O1 -178.28(13) . . . . ?
C22 C23 C24 C19 1.2(2) . . . . ?
C24 O1 C25 C26 176.34(13) . . . . ?
C24 O1 C25 C30 -3.5(2) . . . . ?
C24 C19 C20 C21 2.4(2) . . . . ?
C25 O1 C24 C19 6.3(2) . . . . ?
C25 O1 C24 C23 -174.20(13) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C25 C30 N3 178.15(14) . . . . ?
C26 C25 C30 C29 -1.7(2) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C28 C29 C30 N3 -178.52(14) . . . . ?
C28 C29 C30 C25 1.4(2) . . . . ?
C30 N3 C16 C15 76.63(18) . . . . ?
C30 N3 C16 C17 -103.93(16) . . . . ?
C30 N3 C19 C20 177.50(14) . . . . ?
C30 N3 C19 C24 -2.2(2) . . . . ?
C30 C25 C26 C27 1.0(2) . . . . ?
C31 N4 C10 C9 88.65(17) . . . . ?
C31 N4 C10 C11 -88.17(18) . . . . ?
C31 N4 C42 C37 8.5(2) . . . . ?
C31 N4 C42 C41 -173.76(18) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C31 C36 O2 179.23(14) . . . . ?
C32 C31 C36 C35 -0.9(2) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 O2 -179.14(15) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C36 O2 C37 C38 174.13(14) . . . . ?
C36 O2 C37 C42 -7.5(2) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
C37 O2 C36 C31 8.2(2) . . . . ?
C37 O2 C36 C35 -171.65(14) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C37 C42 N4 177.47(15) . . . . ?
C38 C37 C42 C41 -0.4(3) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
C40 C41 C42 N4 -177.3(2) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C42 N4 C10 C9 -64.0(2) . . . . ?
C42 N4 C10 C11 119.15(17) . . . . ?
C42 N4 C31 C32 172.43(15) . . . . ?
C42 N4 C31 C36 -7.8(2) . . . . ?
C42 C37 C38 C39 -0.1(3) . . . . ?
S2 N5 C43 C44 -0.3(7) . . . . ?
S2 N5 C43 C48 176.7(9) . . . . ?
S2 N6 C44 C43 -0.4(8) . . . . ?
S2 N6 C44 C45 -178.5(9) . . . . ?
O3 C61 C62 C63 179.64(13) . . . . ?
O3 C61 C66 N7 1.8(2) . . . . ?
O3 C61 C66 C65 -177.78(13) . . . . ?
N5 S2 N6 C44 0.2(4) . . . . ?
N5 C43 C44 N6 0.5(10) . . . . ?
N5 C43 C44 C45 178.7(8) . . . . ?
N5 C43 C48 C47 -177.6(8) . . . . ?
N5 C43 C48 C49 1.6(17) . . . . ?
N6 S2 N5 C43 0.1(4) . . . . ?
N6 C44 C45 C46 176.8(9) . . . . ?
N6 C44 C45 C49 -5.2(17) . . . 3_566 ?
N7 C52 C53 C54 -176.40(13) . . . . ?
N7 C55 C56 C57 177.75(14) . . . . ?
N7 C55 C60 O3 -1.2(2) . . . . ?
N7 C55 C60 C59 -179.00(13) . . . . ?
C43 C44 C45 C46 -1.1(14) . . . . ?
C43 C44 C45 C49 176.9(10) . . . 3_566 ?
C43 C48 C49 C45 175(6) . . . 3_566 ?
C43 C48 C49 C50 -135.1(10) . . . . ?
C43 C48 C49 C54 39.7(13) . . . . ?
C44 C43 C48 C47 -0.8(14) . . . . ?
C44 C43 C48 C49 178.4(9) . . . . ?
C44 C45 C46 C47 0.1(16) . . . . ?
C45 C46 C47 C48 0.6(14) . . . . ?
C45 C49 C50 C51 -174.6(5) 3_566 . . . ?
C45 C49 C54 C53 172.6(5) 3_566 . . . ?
C46 C47 C48 C43 -0.2(14) . . . . ?
C46 C47 C48 C49 -179.5(9) . . . . ?
C47 C48 C49 C45 -6(4) . . . 3_566 ?
C47 C48 C49 C50 44.1(12) . . . . ?
C47 C48 C49 C54 -141.2(8) . . . . ?
C48 C43 C44 N6 -176.7(8) . . . . ?
C48 C43 C44 C45 1.5(12) . . . . ?
C48 C49 C50 C51 174.6(5) . . . . ?
C48 C49 C54 C53 -176.4(5) . . . . ?
C49 C45 C46 C47 -178.1(8) 3_566 . . . ?
C49 C50 C51 C52 1.5(2) . . . . ?
C50 C49 C54 C53 -1.3(2) . . . . ?
C50 C51 C52 N7 175.13(13) . . . . ?
C50 C51 C52 C53 -1.7(2) . . . . ?
C51 C52 C53 C54 0.3(2) . . . . ?
C52 N7 C55 C56 6.8(2) . . . . ?
C52 N7 C55 C60 -174.60(13) . . . . ?
C52 N7 C66 C61 173.78(13) . . . . ?
C52 N7 C66 C65 -6.6(2) . . . . ?
C52 C53 C54 C49 1.2(2) . . . . ?
C54 C49 C50 C51 0.0(2) . . . . ?
C55 N7 C52 C51 -79.16(17) . . . . ?
C55 N7 C52 C53 97.60(16) . . . . ?
C55 N7 C66 C61 11.8(2) . . . . ?
C55 N7 C66 C65 -168.65(14) . . . . ?
C55 C56 C57 C58 1.4(2) . . . . ?
C56 C55 C60 O3 177.53(13) . . . . ?
C56 C55 C60 C59 -0.3(2) . . . . ?
C56 C57 C58 C59 -0.7(2) . . . . ?
C57 C58 C59 C60 -0.5(2) . . . . ?
C58 C59 C60 O3 -176.95(13) . . . . ?
C58 C59 C60 C55 1.0(2) . . . . ?
C60 O3 C61 C62 165.41(13) . . . . ?
C60 O3 C61 C66 -14.7(2) . . . . ?
C60 C55 C56 C57 -0.9(2) . . . . ?
C61 O3 C60 C55 14.4(2) . . . . ?
C61 O3 C60 C59 -167.67(13) . . . . ?
C61 C62 C63 C64 -1.4(2) . . . . ?
C62 C61 C66 N7 -178.33(14) . . . . ?
C62 C61 C66 C65 2.1(2) . . . . ?
C62 C63 C64 C65 1.1(2) . . . . ?
C63 C64 C65 C66 0.8(2) . . . . ?
C64 C65 C66 N7 178.08(14) . . . . ?
C64 C65 C66 C61 -2.3(2) . . . . ?
C66 N7 C52 C51 118.80(15) . . . . ?
C66 N7 C52 C53 -64.44(19) . . . . ?
C66 N7 C55 C56 169.27(14) . . . . ?
C66 N7 C55 C60 -12.1(2) . . . . ?
C66 C61 C62 C63 -0.2(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id NP-03-057
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
