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

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 1891698'
loop_
_audit_author_name
_audit_author_address
'Ming Cheng'
;Institute for Energy Research, Key Laboratory of Zhenjiang, Jiangsu University
China
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            PDO1
_chemical_name_systematic        
'3,7-bis(bis(4-methoxyphenyl)amino)-10-(4-methoxyphenyl)-10H-phenothiazine 5,5-dioxide'
_chemical_formula_moiety         'C47 H41 N3 O7 S'
_chemical_formula_sum            'C47 H41 N3 O7 S'
_chemical_formula_weight         791.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.4587(8)
_cell_length_b                   11.7583(2)
_cell_length_c                   17.7354(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.271(2)
_cell_angle_gamma                90
_cell_volume                     8139.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    180
_cell_measurement_reflns_used    10488
_cell_measurement_theta_min      2.1050
_cell_measurement_theta_max      28.5690
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      180
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ 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                5978
_reflns_number_total             7171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.054
_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)+(0.0910P)²+7.9029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C40(H40), C36(H36), C26(H26), C43(H43), C39(H39),
 C37(H37), C44(H44), C21(H21), C29(H29), C18(H18), C33(H33), C47(H47), C46(H46),
  C17(H17), C30(H30), C32(H32), C4(H4), C3(H3), C9(H9), C6(H6), C7(H7),
 C10(H10), C14(H14), C13(H13)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C41(H41A,H41B,H41C), C1(H1A,H1B,H1C), C34(H34A,H34B,
 H34C), C15(H15A,H15B,H15C)
;
_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
S001 S 0.36571(2) 0.79410(4) 0.38889(3) 0.03203(16) Uani 1 1 d . . . . .
O3 O 0.36560(4) 0.91614(13) 0.39338(9) 0.0393(4) Uani 1 1 d . . . . .
O6 O 0.10925(4) 0.60420(13) 0.29459(10) 0.0425(4) Uani 1 1 d . . . . .
O4 O 0.37120(4) 0.74518(14) 0.31894(9) 0.0441(4) Uani 1 1 d . . . . .
O1 O 0.59505(4) 0.52502(15) 0.66202(10) 0.0523(4) Uani 1 1 d . . . . .
O5 O 0.23467(5) 1.28849(13) 0.38530(10) 0.0548(5) Uani 1 1 d . . . . .
N2 N 0.35822(4) 0.56949(15) 0.46624(10) 0.0330(4) Uani 1 1 d . . . . .
N3 N 0.23618(4) 0.81767(15) 0.34500(11) 0.0352(4) Uani 1 1 d . . . . .
O0AA O 0.34786(6) 0.13139(14) 0.57772(11) 0.0627(6) Uani 1 1 d . . . . .
N1 N 0.48099(5) 0.81063(18) 0.59830(13) 0.0499(5) Uani 1 1 d . . . . .
C25 C 0.26636(5) 0.75484(17) 0.37368(11) 0.0315(5) Uani 1 1 d . . . . .
C35 C 0.20364(5) 0.76209(17) 0.32957(12) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.48785(6) 1.28067(18) 0.64781(14) 0.0763(6) Uani 1 1 d . . . . .
C23 C 0.32786(5) 0.73903(17) 0.40275(11) 0.0297(4) Uani 1 1 d . . . . .
C22 C 0.32781(5) 0.62707(17) 0.43106(11) 0.0303(4) Uani 1 1 d . . . . .
C24 C 0.29812(5) 0.80244(17) 0.37634(11) 0.0308(4) Uani 1 1 d . . . . .
H24 H 0.2995 0.8788 0.3600 0.037 Uiso 1 1 calc R . . . .
C42 C 0.23646(5) 0.93880(17) 0.35403(12) 0.0322(5) Uani 1 1 d . . . . .
C27 C 0.29551(5) 0.57930(17) 0.42569(12) 0.0323(5) Uani 1 1 d . . . . .
H27 H 0.2940 0.5027 0.4415 0.039 Uiso 1 1 calc R . . . .
C19 C 0.38923(5) 0.62756(18) 0.49510(12) 0.0326(5) Uani 1 1 d . . . . .
C40 C 0.18256(6) 0.77985(17) 0.37895(12) 0.0349(5) Uani 1 1 d . . . . .
H40 H 0.1899 0.8285 0.4229 0.042 Uiso 1 1 calc R . . . .
C38 C 0.14044(5) 0.65330(17) 0.30202(13) 0.0332(5) Uani 1 1 d . . . . .
C36 C 0.19278(5) 0.68916(19) 0.26653(12) 0.0359(5) Uani 1 1 d . . . . .
H36 H 0.2069 0.6770 0.2322 0.043 Uiso 1 1 calc R . . . .
C26 C 0.26588(5) 0.64189(17) 0.39775(12) 0.0323(5) Uani 1 1 d . . . . .
H26 H 0.2444 0.6068 0.3948 0.039 Uiso 1 1 calc R . . . .
C28 C 0.35546(5) 0.45488(17) 0.49341(12) 0.0332(5) Uani 1 1 d . . . . .
C20 C 0.39500(5) 0.73745(18) 0.47018(12) 0.0327(5) Uani 1 1 d . . . . .
C43 C 0.21860(6) 1.00618(18) 0.29301(13) 0.0356(5) Uani 1 1 d . . . . .
H43 H 0.2070 0.9716 0.2449 0.043 Uiso 1 1 calc R . . . .
C39 C 0.15102(6) 0.72733(18) 0.36463(13) 0.0359(5) Uani 1 1 d . . . . .
H39 H 0.1365 0.7419 0.3978 0.043 Uiso 1 1 calc R . . . .
C37 C 0.16156(5) 0.63383(19) 0.25292(13) 0.0359(5) Uani 1 1 d . . . . .
H37 H 0.1546 0.5827 0.2102 0.043 Uiso 1 1 calc R . . . .
C44 C 0.21726(6) 1.12335(18) 0.30066(13) 0.0368(5) Uani 1 1 d . . . . .
H44 H 0.2045 1.1684 0.2585 0.044 Uiso 1 1 calc R . . . .
C21 C 0.42464(5) 0.79976(19) 0.50404(13) 0.0371(5) Uani 1 1 d . . . . .
H21 H 0.4271 0.8748 0.4864 0.045 Uiso 1 1 calc R . . . .
C45 C 0.23468(6) 1.17431(18) 0.37063(12) 0.0379(5) Uani 1 1 d . . . . .
C29 C 0.34952(6) 0.43644(18) 0.56623(13) 0.0373(5) Uani 1 1 d . . . . .
H29 H 0.3468 0.4994 0.5976 0.045 Uiso 1 1 calc R . . . .
C18 C 0.41602(6) 0.58050(19) 0.55402(13) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.4138 0.5053 0.5717 0.046 Uiso 1 1 calc R . . . .
C16 C 0.45017(6) 0.7531(2) 0.56266(14) 0.0412(5) Uani 1 1 d . . . . .
C33 C 0.35893(6) 0.36345(19) 0.44780(13) 0.0408(5) Uani 1 1 d . . . . .
H33 H 0.3630 0.3758 0.3981 0.049 Uiso 1 1 calc R . . . .
C47 C 0.25382(6) 0.99102(19) 0.42346(12) 0.0382(5) Uani 1 1 d . . . . .
H47 H 0.2664 0.9460 0.4659 0.046 Uiso 1 1 calc R . . . .
C46 C 0.25303(7) 1.1071(2) 0.43142(13) 0.0437(6) Uani 1 1 d . . . . .
H46 H 0.2652 1.1416 0.4791 0.052 Uiso 1 1 calc R . . . .
C2 C 0.56857(6) 0.6015(2) 0.65078(14) 0.0419(5) Uani 1 1 d . . . . .
C5 C 0.51179(6) 0.7440(2) 0.61625(14) 0.0427(5) Uani 1 1 d . . . . .
C17 C 0.44533(6) 0.6414(2) 0.58647(14) 0.0417(5) Uani 1 1 d . . . . .
H17 H 0.4629 0.6071 0.6263 0.050 Uiso 1 1 calc R . . . .
C31 C 0.35076(7) 0.23566(18) 0.54656(14) 0.0421(5) Uani 1 1 d . . . . .
C30 C 0.34759(6) 0.3276(2) 0.59293(13) 0.0422(5) Uani 1 1 d . . . . .
H30 H 0.3441 0.3155 0.6432 0.051 Uiso 1 1 calc R . . . .
C8 C 0.48252(6) 0.9305(2) 0.60863(14) 0.0430(5) Uani 1 1 d . . . . .
C32 C 0.35648(7) 0.2534(2) 0.47383(14) 0.0464(6) Uani 1 1 d . . . . .
H32 H 0.3587 0.1905 0.4419 0.056 Uiso 1 1 calc R . . . .
C4 C 0.53353(6) 0.7424(2) 0.69059(15) 0.0457(6) Uani 1 1 d . . . . .
H4 H 0.5290 0.7897 0.7301 0.055 Uiso 1 1 calc R . . . .
C3 C 0.56234(6) 0.6715(2) 0.70803(14) 0.0435(5) Uani 1 1 d . . . . .
H3 H 0.5775 0.6714 0.7590 0.052 Uiso 1 1 calc R . . . .
C9 C 0.51097(6) 0.9916(2) 0.60247(15) 0.0486(6) Uani 1 1 d . . . . .
H9 H 0.5291 0.9534 0.5883 0.058 Uiso 1 1 calc R . . . .
C6 C 0.51919(7) 0.6765(3) 0.55859(15) 0.0540(7) Uani 1 1 d . . . . .
H6 H 0.5048 0.6797 0.5068 0.065 Uiso 1 1 calc R . . . .
C7 C 0.54717(7) 0.6049(3) 0.57564(15) 0.0538(7) Uani 1 1 d . . . . .
H7 H 0.5518 0.5580 0.5360 0.065 Uiso 1 1 calc R . . . .
C10 C 0.51334(7) 1.1072(2) 0.61668(16) 0.0559(7) Uani 1 1 d . . . . .
H10 H 0.5334 1.1470 0.6139 0.067 Uiso 1 1 calc R . . . .
C11 C 0.48689(8) 1.1655(2) 0.63481(16) 0.0592(7) Uani 1 1 d . . . . .
C50 C 0.21606(9) 1.3610(2) 0.32445(16) 0.0597(8) Uani 1 1 d . . . . .
H50A H 0.2269 1.3606 0.2812 0.090 Uiso 1 1 calc GR . . . .
H50B H 0.2160 1.4386 0.3445 0.090 Uiso 1 1 calc GR . . . .
H50C H 0.1924 1.3336 0.3058 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.45585(7) 0.9896(3) 0.62676(16) 0.0557(7) Uani 1 1 d . . . . .
H14 H 0.4360 0.9496 0.6310 0.067 Uiso 1 1 calc R . . . .
C13 C 0.45781(8) 1.1056(3) 0.63872(18) 0.0637(8) Uani 1 1 d . . . . .
H13 H 0.4391 1.1448 0.6497 0.076 Uiso 1 1 calc R . . . .
C41 C 0.09813(7) 0.5221(3) 0.23412(18) 0.0606(8) Uani 1 1 d . . . . .
H41A H 0.0976 0.5567 0.1836 0.091 Uiso 1 1 calc GR . . . .
H41B H 0.0751 0.4956 0.2336 0.091 Uiso 1 1 calc GR . . . .
H41C H 0.1140 0.4575 0.2436 0.091 Uiso 1 1 calc GR . . . .
C1 C 0.61654(8) 0.5133(3) 0.73848(17) 0.0629(8) Uani 1 1 d . . . . .
H1A H 0.6333 0.4528 0.7393 0.094 Uiso 1 1 calc GR . . . .
H1B H 0.6027 0.4939 0.7744 0.094 Uiso 1 1 calc GR . . . .
H1C H 0.6286 0.5852 0.7549 0.094 Uiso 1 1 calc GR . . . .
C34 C 0.35108(10) 0.0354(2) 0.53077(18) 0.0726(9) Uani 1 1 d . . . . .
H34A H 0.3343 0.0414 0.4798 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.3469 -0.0345 0.5570 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.3742 0.0335 0.5234 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.52241(17) 1.3403(5) 0.6672(4) 0.149(2) Uani 1 1 d . . . . .
H15A H 0.5323 1.3347 0.6225 0.223 Uiso 1 1 calc GR . . . .
H15B H 0.5378 1.3040 0.7129 0.223 Uiso 1 1 calc GR . . . .
H15C H 0.5194 1.4205 0.6787 0.223 Uiso 1 1 calc GR . . . .


_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
S001 O3 1.4373(16) . ?
S001 O4 1.4367(16) . ?
S001 C23 1.739(2) . ?
S001 C20 1.740(2) . ?
O6 C38 1.362(3) . ?
O6 C41 1.425(3) . ?
O1 C2 1.373(3) . ?
O1 C1 1.412(3) . ?
O5 C45 1.367(3) . ?
O5 C50 1.425(3) . ?
N2 C22 1.399(3) . ?
N2 C19 1.401(3) . ?
N2 C28 1.445(3) . ?
N3 C25 1.403(3) . ?
N3 C35 1.430(3) . ?
N3 C42 1.433(3) . ?
O0AA C31 1.362(3) . ?
O0AA C34 1.429(3) . ?
N1 C16 1.413(3) . ?
N1 C5 1.435(3) . ?
N1 C8 1.420(3) . ?
C25 C24 1.391(3) . ?
C25 C26 1.397(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.386(3) . ?
O2 C11 1.373(3) . ?
O2 C15 1.520(6) . ?
C23 C22 1.409(3) . ?
C23 C24 1.388(3) . ?
C22 C27 1.402(3) . ?
C24 H24 0.9500 . ?
C42 C43 1.382(3) . ?
C42 C47 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(3) . ?
C19 C20 1.405(3) . ?
C19 C18 1.406(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(3) . ?
C38 C39 1.387(3) . ?
C38 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C33 1.375(3) . ?
C20 C21 1.399(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C16 1.372(3) . ?
C45 C46 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(3) . ?
C16 C17 1.409(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.374(3) . ?
C46 H46 0.9500 . ?
C2 C3 1.380(3) . ?
C2 C7 1.385(3) . ?
C5 C4 1.379(3) . ?
C5 C6 1.388(4) . ?
C17 H17 0.9500 . ?
C31 C30 1.385(3) . ?
C31 C32 1.385(3) . ?
C30 H30 0.9500 . ?
C8 C9 1.386(3) . ?
C8 C14 1.391(4) . ?
C32 H32 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.400(3) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 C13 1.389(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
O3 S001 C23 110.38(9) . . ?
O3 S001 C20 110.35(10) . . ?
O4 S001 O3 116.80(10) . . ?
O4 S001 C23 108.37(10) . . ?
O4 S001 C20 109.63(10) . . ?
C23 S001 C20 99.98(10) . . ?
C38 O6 C41 117.44(17) . . ?
C2 O1 C1 117.6(2) . . ?
C45 O5 C50 118.03(18) . . ?
C22 N2 C19 121.65(17) . . ?
C22 N2 C28 117.64(17) . . ?
C19 N2 C28 118.21(17) . . ?
C25 N3 C35 119.87(17) . . ?
C25 N3 C42 120.16(17) . . ?
C35 N3 C42 117.09(16) . . ?
C31 O0AA C34 116.3(2) . . ?
C16 N1 C5 116.7(2) . . ?
C16 N1 C8 122.43(19) . . ?
C8 N1 C5 120.48(19) . . ?
C24 C25 N3 120.55(18) . . ?
C24 C25 C26 117.35(19) . . ?
C26 C25 N3 122.06(19) . . ?
C40 C35 N3 119.84(18) . . ?
C36 C35 N3 121.17(19) . . ?
C36 C35 C40 119.0(2) . . ?
C11 O2 C15 118.4(3) . . ?
C22 C23 S001 118.84(16) . . ?
C24 C23 S001 118.02(15) . . ?
C24 C23 C22 122.65(19) . . ?
N2 C22 C23 121.82(18) . . ?
N2 C22 C27 122.06(18) . . ?
C27 C22 C23 116.03(18) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.42(19) . . ?
C23 C24 H24 119.8 . . ?
C43 C42 N3 119.69(19) . . ?
C43 C42 C47 118.6(2) . . ?
C47 C42 N3 121.70(19) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.04(19) . . ?
C26 C27 H27 119.5 . . ?
N2 C19 C20 122.70(19) . . ?
N2 C19 C18 121.36(19) . . ?
C20 C19 C18 115.88(19) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.54(19) . . ?
C39 C40 H40 119.7 . . ?
O6 C38 C39 115.22(19) . . ?
O6 C38 C37 125.18(19) . . ?
C39 C38 C37 119.6(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.36(19) . . ?
C27 C26 H26 118.8 . . ?
C29 C28 N2 120.14(18) . . ?
C33 C28 N2 120.27(19) . . ?
C33 C28 C29 119.6(2) . . ?
C19 C20 S001 118.65(16) . . ?
C21 C20 S001 118.37(16) . . ?
C21 C20 C19 122.8(2) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(2) . . ?
C44 C43 H43 119.4 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.77(19) . . ?
C36 C37 H37 120.1 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(2) . . ?
C45 C44 H44 120.3 . . ?
C20 C21 H21 119.8 . . ?
C16 C21 C20 120.3(2) . . ?
C16 C21 H21 119.8 . . ?
O5 C45 C44 124.5(2) . . ?
O5 C45 C46 116.0(2) . . ?
C46 C45 C44 119.4(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C21 C16 N1 123.1(2) . . ?
C21 C16 C17 117.6(2) . . ?
C17 C16 N1 119.2(2) . . ?
C28 C33 H33 119.8 . . ?
C28 C33 C32 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(2) . . ?
C46 C47 H47 119.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
O1 C2 C3 124.8(2) . . ?
O1 C2 C7 115.1(2) . . ?
C3 C2 C7 120.1(2) . . ?
C4 C5 N1 121.2(2) . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 N1 119.5(2) . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O0AA C31 C30 115.5(2) . . ?
O0AA C31 C32 124.5(2) . . ?
C30 C31 C32 120.0(2) . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C9 C8 N1 120.9(2) . . ?
C9 C8 C14 118.0(2) . . ?
C14 C8 N1 121.1(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
O2 C11 C10 122.7(3) . . ?
O2 C11 C13 118.6(3) . . ?
C10 C11 C13 118.7(3) . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C8 C14 H14 119.5 . . ?
C13 C14 C8 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C11 C13 H13 119.7 . . ?
C14 C13 C11 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O0AA C34 H34A 109.5 . . ?
O0AA C34 H34B 109.5 . . ?
O0AA C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
# start Validation Reply Form
_vrf_PLAT230_a_a
;
PROBLEM: Hirshfeld Test Diff for O2 --C15 . 9.0 s.u.
RESPONSE: Due to the potential disorder of Me-O group.
;

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i2a_a
_database_code_depnum_ccdc_archive 'CCDC 1891699'
loop_
_audit_author_name
_audit_author_address
'Ming Cheng'
;Institute for Energy Research, Key Laboratory of Zhenjiang, Jiangsu University
China
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            PDO2
_chemical_name_systematic        
'3,7-bis(bis(4-methoxyphenyl)amino)-10-(4-(bis(4-methoxyphenyl)amino)phenyl)-10H-phenothiazine 5,5-dioxide'
_chemical_formula_moiety         'C60 H52 N4 O8 S'
_chemical_formula_sum            'C60 H52 N4 O8 S'
_chemical_formula_weight         989.12
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'

_cell_length_a                   12.9140(7)
_cell_length_b                   22.0318(14)
_cell_length_c                   17.9982(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.635(6)
_cell_angle_gamma                90.00
_cell_volume                     5075.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.3930
_cell_measurement_theta_min      3.5650
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14800
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.55
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2918
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1159P)²+5.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C31B(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C12(H12), C13(H13), C9(H9), C19(H19), C30(H30), C4(H4),
 C18(H18), C3(H3), C15(H15), C29(H29), C26(H26), C6(H6), C16(H16), C7(H7),
 C27(H27)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C31A(H31A,H31B,H31C), C31B(H31D,H31E,
 H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.2500 0.33521(7) 0.5000 0.1200(8) Uani 1 d . . 2 S T P
N002 N 0.2500 0.47645(17) 0.5000 0.0647(10) Uani 1 d . . 2 S T P
N003 N 0.2500 0.73164(18) 0.5000 0.0710(11) Uani 1 d . . 2 S T P
C21 C 0.2500 0.5416(2) 0.5000 0.0595(11) Uani 1 d . . 2 S T P
N005 N 0.5246(2) 0.35908(15) 0.7261(2) 0.0872(10) Uani 1 d . . 1 . . .
C24 C 0.2500 0.6685(2) 0.5000 0.0621(12) Uani 1 d . . 2 S T P
C11 C 0.3164(2) 0.44611(15) 0.55589(17) 0.0576(8) Uani 1 d . . 1 . . .
O1 O 0.4904(3) 0.11776(15) 0.8137(3) 0.1268(13) Uani 1 d . . 1 . . .
C10 C 0.3265(3) 0.38319(15) 0.55965(18) 0.0606(8) Uani 1 d . . 1 . . .
C22 C 0.3266(3) 0.57353(16) 0.47001(19) 0.0655(9) Uani 1 d . . 1 . . .
H22 H 0.3789 0.5525 0.4500 0.079 Uiso 1 calc . . 1 R . .
C8 C 0.4544(3) 0.38743(17) 0.6698(2) 0.0669(9) Uani 1 d . . 1 . . .
C25 C 0.3379(2) 0.76582(15) 0.4832(2) 0.0623(9) Uani 1 d . . 1 . . .
O2 O 0.8101(3) 0.49565(19) 0.9148(2) 0.1256(13) Uani 1 d . . 1 . . .
C23 C 0.3268(3) 0.63569(16) 0.4693(2) 0.0658(9) Uani 1 d . . 1 . . .
H23 H 0.3786 0.6563 0.4482 0.079 Uiso 1 calc . . 1 R . .
C12 C 0.3766(2) 0.47899(16) 0.61289(19) 0.0646(9) Uani 1 d . . 1 . . .
H12 H 0.3712 0.5211 0.6135 0.078 Uiso 1 calc . . 1 R . .
C13 C 0.4429(3) 0.45044(17) 0.6676(2) 0.0691(9) Uani 1 d . . 1 . . .
H13 H 0.4816 0.4738 0.7044 0.083 Uiso 1 calc . . 1 R . .
C5 C 0.5115(3) 0.29733(18) 0.7471(2) 0.0762(10) Uani 1 d . . 1 . . .
C9 C 0.3957(3) 0.35449(16) 0.6149(2) 0.0666(9) Uani 1 d . . 1 . . .
H9 H 0.4020 0.3125 0.6144 0.080 Uiso 1 calc . . 1 R . .
C14 C 0.6010(3) 0.39427(17) 0.7717(2) 0.0707(10) Uani 1 d . . 1 . . .
O4 O 0.5869(3) 0.87048(19) 0.4380(4) 0.1520(19) Uani 1 d . . 1 . . .
C28 C 0.5056(3) 0.83511(18) 0.4519(3) 0.0833(12) Uani 1 d A . 1 . . .
C17 C 0.7433(3) 0.4631(2) 0.8638(3) 0.0863(12) Uani 1 d . . 1 . . .
C19 C 0.6786(3) 0.4239(2) 0.7422(2) 0.0810(11) Uani 1 d . . 1 . . .
H19 H 0.6834 0.4206 0.6913 0.097 Uiso 1 calc . . 1 R . .
C30 C 0.4336(3) 0.76083(18) 0.5250(2) 0.0815(11) Uani 1 d A . 1 . . .
H30 H 0.4426 0.7337 0.5650 0.098 Uiso 1 calc . . 1 R . .
C4 C 0.4187(3) 0.2755(2) 0.7638(3) 0.0892(13) Uani 1 d . . 1 . . .
H4 H 0.3612 0.3013 0.7606 0.107 Uiso 1 calc . . 1 R . .
C2 C 0.4918(4) 0.17769(19) 0.7927(3) 0.0903(13) Uani 1 d . . 1 . . .
C18 C 0.7510(3) 0.4591(2) 0.7879(3) 0.0883(12) Uani 1 d . . 1 . . .
H18 H 0.8036 0.4796 0.7676 0.106 Uiso 1 calc . . 1 R . .
C3 C 0.4079(3) 0.2155(2) 0.7856(3) 0.0939(13) Uani 1 d . . 1 . . .
H3 H 0.3432 0.2013 0.7953 0.113 Uiso 1 calc . . 1 R . .
C15 C 0.5968(3) 0.3992(2) 0.8482(2) 0.0838(11) Uani 1 d . . 1 . . .
H15 H 0.5444 0.3790 0.8690 0.101 Uiso 1 calc . . 1 R . .
C29 C 0.5168(3) 0.7949(2) 0.5096(3) 0.0973(15) Uani 1 d . . 1 . . .
H29 H 0.5814 0.7905 0.5388 0.117 Uiso 1 calc A . 1 R . .
C26 C 0.3270(3) 0.8064(2) 0.4258(3) 0.0895(13) Uani 1 d A . 1 . . .
H26 H 0.2625 0.8106 0.3965 0.107 Uiso 1 calc . . 1 R . .
C6 C 0.5961(3) 0.2590(2) 0.7553(3) 0.0908(13) Uani 1 d . . 1 . . .
H6 H 0.6608 0.2732 0.7456 0.109 Uiso 1 calc . . 1 R . .
C16 C 0.6668(4) 0.4323(2) 0.8927(3) 0.0965(13) Uani 1 d . . 1 . . .
H16 H 0.6628 0.4343 0.9439 0.116 Uiso 1 calc . . 1 R . .
C7 C 0.5864(4) 0.1998(2) 0.7776(3) 0.1015(15) Uani 1 d . . 1 . . .
H7 H 0.6444 0.1744 0.7826 0.122 Uiso 1 calc . . 1 R . .
C27 C 0.4101(4) 0.8417(2) 0.4101(3) 0.1004(14) Uani 1 d . . 1 . . .
H27 H 0.4009 0.8698 0.3712 0.120 Uiso 1 calc A . 1 R . .
C20 C 0.8903(5) 0.5248(3) 0.8885(4) 0.153(3) Uani 1 d . . 1 . . .
H20A H 0.8629 0.5548 0.8525 0.229 Uiso 1 calc . . 1 GR . .
H20B H 0.9313 0.4960 0.8650 0.229 Uiso 1 calc . . 1 GR . .
H20C H 0.9332 0.5442 0.9293 0.229 Uiso 1 calc . . 1 GR . .
C1 C 0.3947(6) 0.0943(3) 0.8314(8) 0.233(6) Uani 1 d . . 1 . . .
H1A H 0.3418 0.0989 0.7890 0.350 Uiso 1 calc . . 1 GR . .
H1B H 0.3745 0.1159 0.8735 0.350 Uiso 1 calc . . 1 GR . .
H1C H 0.4030 0.0520 0.8438 0.350 Uiso 1 calc . . 1 GR . .
C31A C 0.6792(9) 0.8608(7) 0.4425(13) 0.183(8) Uani 0.50 d A 1 1 . . .
H31A H 0.6922 0.8324 0.4043 0.274 Uiso 0.50 calc A 1 1 GR . .
H31B H 0.7037 0.8441 0.4909 0.274 Uiso 0.50 calc A 1 1 GR . .
H31C H 0.7153 0.8980 0.4358 0.274 Uiso 0.50 calc A 1 1 GR . .
O3 O 0.3090(6) 0.3002(3) 0.4579(3) 0.301(6) Uani 1 d . . 1 . . .
C31B C 0.6050(15) 0.8964(11) 0.3899(12) 0.218(12) Uani 0.50 d A -1 1 . . .
H31D H 0.6794 0.8985 0.3906 0.327 Uiso 0.50 calc A -1 1 GR . .
H31E H 0.5773 0.9367 0.3920 0.327 Uiso 0.50 calc A -1 1 GR . .
H31F H 0.5742 0.8769 0.3446 0.327 Uiso 0.50 calc A -1 1 GR . .


_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 C10 1.721(3) 2_556 ?
S1 C10 1.721(3) . ?
S1 O3 1.379(6) . ?
S1 O3 1.379(6) 2_556 ?
N002 C21 1.436(6) . ?
N002 C11 1.402(3) . ?
N002 C11 1.402(3) 2_556 ?
N003 C24 1.390(6) . ?
N003 C25 1.428(4) 2_556 ?
N003 C25 1.428(4) . ?
C21 C22 1.381(4) 2_556 ?
C21 C22 1.381(4) . ?
N005 C8 1.412(4) . ?
N005 C5 1.428(5) . ?
N005 C14 1.425(5) . ?
C24 C23 1.399(4) . ?
C24 C23 1.399(4) 2_556 ?
C11 C10 1.393(5) . ?
C11 C12 1.403(4) . ?
O1 C2 1.374(5) . ?
O1 C1 1.414(7) . ?
C10 C9 1.396(4) . ?
C22 C23 1.370(5) . ?
C8 C13 1.396(5) . ?
C8 C9 1.372(5) . ?
C25 C30 1.363(5) . ?
C25 C26 1.360(5) . ?
O2 C17 1.376(5) . ?
O2 C20 1.356(7) . ?
C12 C13 1.369(5) . ?
C5 C4 1.362(6) . ?
C5 C6 1.373(5) . ?
C14 C19 1.361(5) . ?
C14 C15 1.390(6) . ?
O4 C28 1.357(5) . ?
O4 C31A 1.203(11) . ?
O4 C31B 1.089(17) . ?
C28 C29 1.357(7) . ?
C28 C27 1.364(6) . ?
C17 C18 1.385(6) . ?
C17 C16 1.359(6) . ?
C19 C18 1.395(6) . ?
C30 C29 1.370(6) . ?
C4 C3 1.391(6) . ?
C2 C3 1.360(6) . ?
C2 C7 1.375(6) . ?
C15 C16 1.341(6) . ?
C26 C27 1.383(6) . ?
C6 C7 1.377(6) . ?

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
C10 S1 C10 104.2(2) . 2_556 ?
O3 S1 C10 111.9(3) . . ?
O3 S1 C10 108.3(2) . 2_556 ?
O3 S1 C10 111.9(3) 2_556 2_556 ?
O3 S1 C10 108.3(2) 2_556 . ?
O3 S1 O3 112.0(7) . 2_556 ?
C11 N002 C21 118.48(19) . . ?
C11 N002 C21 118.48(18) 2_556 . ?
C11 N002 C11 123.0(4) 2_556 . ?
C24 N003 C25 121.83(19) . 2_556 ?
C24 N003 C25 121.83(19) . . ?
C25 N003 C25 116.3(4) 2_556 . ?
C22 C21 N002 120.6(2) . . ?
C22 C21 N002 120.6(2) 2_556 . ?
C22 C21 C22 118.8(4) 2_556 . ?
C8 N005 C5 121.6(3) . . ?
C8 N005 C14 120.1(3) . . ?
C14 N005 C5 117.6(3) . . ?
N003 C24 C23 121.1(2) . 2_556 ?
N003 C24 C23 121.1(2) . . ?
C23 C24 C23 117.7(4) 2_556 . ?
N002 C11 C12 120.3(3) . . ?
C10 C11 N002 123.6(3) . . ?
C10 C11 C12 116.0(3) . . ?
C2 O1 C1 117.2(4) . . ?
C11 C10 S1 122.6(2) . . ?
C11 C10 C9 122.1(3) . . ?
C9 C10 S1 115.2(3) . . ?
C23 C22 C21 121.0(3) . . ?
C13 C8 N005 121.1(3) . . ?
C9 C8 N005 121.6(3) . . ?
C9 C8 C13 117.3(3) . . ?
C30 C25 N003 121.9(3) . . ?
C26 C25 N003 120.2(3) . . ?
C26 C25 C30 117.9(3) . . ?
C20 O2 C17 116.9(5) . . ?
C22 C23 C24 120.7(3) . . ?
C13 C12 C11 121.4(3) . . ?
C12 C13 C8 122.1(3) . . ?
C4 C5 N005 122.2(4) . . ?
C4 C5 C6 118.1(4) . . ?
C6 C5 N005 119.6(4) . . ?
C8 C9 C10 120.9(3) . . ?
C19 C14 N005 121.7(4) . . ?
C19 C14 C15 118.4(4) . . ?
C15 C14 N005 119.8(4) . . ?
C31A O4 C28 132.0(9) . . ?
C31B O4 C28 134.5(12) . . ?
C31B O4 C31A 80.3(12) . . ?
O4 C28 C27 120.2(5) . . ?
C29 C28 O4 120.6(5) . . ?
C29 C28 C27 119.2(4) . . ?
O2 C17 C18 124.8(4) . . ?
C16 C17 O2 115.3(4) . . ?
C16 C17 C18 119.8(4) . . ?
C14 C19 C18 120.5(4) . . ?
C25 C30 C29 121.4(4) . . ?
C5 C4 C3 121.4(4) . . ?
O1 C2 C7 116.0(4) . . ?
C3 C2 O1 125.2(4) . . ?
C3 C2 C7 118.8(4) . . ?
C17 C18 C19 119.1(4) . . ?
C2 C3 C4 120.1(4) . . ?
C16 C15 C14 121.6(4) . . ?
C28 C29 C30 120.4(4) . . ?
C25 C26 C27 121.3(4) . . ?
C5 C6 C7 120.8(4) . . ?
C15 C16 C17 120.6(4) . . ?
C2 C7 C6 120.7(4) . . ?
C28 C27 C26 119.8(4) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT242_i2a_a               
;
PROBLEM: Low \"i>!\"i>/MainMol\"i>!\"i>/ Ueq as Compared to Neighbors of S1 Check
RESPONSE: The O3 atom is potentially disordered but not able to 
refine stable after splitting into two positions.So we keep the
refinement as one O3 position with slightly large temperature factor.
;
