# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_py_ptz
_database_code_depnum_ccdc_archive 'CCDC 2040989'
loop_
_audit_author_name
_audit_author_address
'Qiu Weidong'
;South China University of technology
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_systematic        10-(pyridin-2-yl)-10H-phenothiazine
_chemical_formula_moiety         'C17 H13 N2 S'
_chemical_formula_sum            'C17 H13 N2 S'
_chemical_formula_weight         276.364
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.12217(15)
_cell_length_b                   12.9649(2)
_cell_length_c                   12.5869(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.0384(15)
_cell_angle_gamma                90
_cell_volume                     1324.59(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4090
_cell_measurement_theta_min      4.9220
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             578.844
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.9958
_diffrn_reflns_Laue_measured_fraction_max 0.9708
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6632
_diffrn_reflns_point_group_measured_fraction_full 0.9958
_diffrn_reflns_point_group_measured_fraction_max 0.9708
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.63
_diffrn_reflns_theta_min         4.90
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9708
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  13.00   0.50    0.50    --    0.00 -19.00   0.00   86
  2  ω    -65.00   5.00   0.50    0.50    --    0.00 -37.00 -30.00  140
  3  ω    -66.00  -9.00   0.50    0.50    --    5.00 -57.00 -90.00  114
  4  ω   -179.00-103.00   0.50    0.50    --  -98.80 -72.00  90.00  152
  5  ω   -111.00 -25.00   0.50    0.50    --  -98.80  72.00 150.00  172
  6  ω   -106.00 -78.00   0.50    0.50    --  -98.80  72.00 120.00   56
  7  ω   -116.00 -86.00   0.50    0.50    --  -98.80 -72.00 -30.00   60
  8  ω    -52.00 -26.00   0.50    0.50    --  -98.80  57.00  60.00   52
  9  ω   -113.00 -57.00   0.50    0.50    --  -98.80  57.00  60.00  112
 10  ω   -142.00 -87.00   0.50    0.50    --  -98.80 -19.00-120.00  110
 11  ω   -176.00-137.00   0.50    0.50    --  -98.80 -72.00 -30.00   78
 12  ω   -113.00 -27.00   0.50    0.50    --  -98.80  72.00  60.00  172
 13  ω   -112.00 -86.00   0.50    0.50    --  -98.80 -37.00 -90.00   52
 14  ω   -186.00 -98.00   0.50    0.50    --  -98.80 -37.00   0.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373879000
_diffrn_orient_matrix_UB_12      -0.0966125000
_diffrn_orient_matrix_UB_13      -0.0678117000
_diffrn_orient_matrix_UB_21      0.0096079000
_diffrn_orient_matrix_UB_22      -0.0673938000
_diffrn_orient_matrix_UB_23      0.1008999000
_diffrn_orient_matrix_UB_31      -0.1858417000
_diffrn_orient_matrix_UB_32      0.0159025000
_diffrn_orient_matrix_UB_33      0.0144226000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                2443
_reflns_number_total             2592
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2324
_refine_diff_density_min         -0.4626
_refine_diff_density_rms         0.0730
_refine_ls_d_res_high            0.8035
_refine_ls_d_res_low             9.0280
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.0465
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+0.4684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1146
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3a), C6(H6), C20(H20), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.04229(5) 0.27434(3) 0.76264(3) 0.03577(16) Uani 1.000000 .
N2 N 0.22123(16) 0.13406(10) 0.62034(10) 0.0306(3) Uani 1.000000 .
N3 N 0.46616(19) 0.18823(12) 0.54427(11) 0.0419(4) Uani 1.000000 .
H3 H 0.41232(19) 0.23734(12) 0.51296(11) 0.0503(4) Uiso 1.000000 R
C2 C 0.13475(18) 0.08099(11) 0.70054(11) 0.0276(3) Uani 1.000000 .
C3 C 0.1309(2) -0.02611(12) 0.70576(12) 0.0327(3) Uani 1.000000 .
H3a H 0.1811(2) -0.06518(12) 0.65409(12) 0.0392(4) Uiso 1.000000 R
C4 C 0.13294(19) 0.21376(11) 0.56478(13) 0.0295(3) Uani 1.000000 .
C5 C 0.39116(18) 0.12128(11) 0.60870(11) 0.0275(3) Uani 1.000000 .
C6 C 0.1275(2) 0.21970(12) 0.45440(14) 0.0361(4) Uani 1.000000 .
H6 H 0.1830(2) 0.17099(12) 0.41492(14) 0.0433(4) Uiso 1.000000 R
C20 C 0.47511(19) 0.04418(12) 0.66339(12) 0.0308(3) Uani 1.000000 .
H20 H 0.42128(19) 0.00063(12) 0.70951(12) 0.0370(4) Uiso 1.000000 R
C8 C -0.03526(19) 0.08915(14) 0.85409(12) 0.0344(4) Uani 1.000000 .
H8 H -0.09438(19) 0.12755(14) 0.90214(12) 0.0413(4) Uiso 1.000000 R
C9 C 0.0522(2) -0.07471(13) 0.78798(13) 0.0360(4) Uani 1.000000 .
H9 H 0.0541(2) -0.14626(13) 0.79320(13) 0.0433(4) Uiso 1.000000 R
C10 C -0.0459(2) 0.36221(12) 0.57057(15) 0.0379(4) Uani 1.000000 .
H10 H -0.1058(2) 0.40923(12) 0.60944(15) 0.0455(5) Uiso 1.000000 R
C11 C 0.04770(17) 0.13856(12) 0.77340(11) 0.0284(3) Uani 1.000000 .
C12 C -0.0293(2) -0.01688(14) 0.86240(13) 0.0369(4) Uani 1.000000 .
H12 H -0.0802(2) -0.04970(14) 0.91814(13) 0.0442(5) Uiso 1.000000 R
C13 C 0.04335(19) 0.28460(11) 0.62275(13) 0.0305(3) Uani 1.000000 .
C14 C 0.0401(2) 0.29756(13) 0.40309(14) 0.0416(4) Uani 1.000000 .
H14 H 0.0386(2) 0.30177(13) 0.32930(14) 0.0500(5) Uiso 1.000000 R
C15 C 0.7197(2) 0.0985(2) 0.57915(15) 0.0555(6) Uani 1.000000 .
H15 H 0.8310(2) 0.0902(2) 0.56638(15) 0.0666(7) Uiso 1.000000 R
C16 C 0.6293(2) 0.17522(18) 0.53074(15) 0.0512(5) Uani 1.000000 .
H16 H 0.6826(2) 0.22070(18) 0.48631(15) 0.0614(6) Uiso 1.000000 R
C17 C 0.6403(2) 0.03387(16) 0.64755(14) 0.0450(4) Uani 1.000000 .
H17 H 0.6996(2) -0.01748(16) 0.68346(14) 0.0540(5) Uiso 1.000000 R
C18 C -0.0456(2) 0.36952(13) 0.46116(15) 0.0431(4) Uani 1.000000 .
H18 H -0.1027(2) 0.42257(13) 0.42645(15) 0.0517(5) Uiso 1.000000 R


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 C11 1.7660(16) . ?
S1 C13 1.7662(17) . ?
N2 C2 1.4270(18) . ?
N2 C4 1.4266(19) . ?
N2 C5 1.4029(19) . ?
N3 H3 0.8600 . ?
N3 C5 1.348(2) . ?
N3 C16 1.352(3) . ?
C2 C3 1.390(2) . ?
C2 C11 1.394(2) . ?
C3 H3a 0.9300 . ?
C3 C9 1.387(2) . ?
C4 C6 1.391(2) . ?
C4 C13 1.394(2) . ?
C5 C20 1.380(2) . ?
C6 H6 0.9300 . ?
C6 C14 1.381(2) . ?
C20 H20 0.9300 . ?
C20 C17 1.370(2) . ?
C8 H8 0.9300 . ?
C8 C11 1.395(2) . ?
C8 C12 1.379(2) . ?
C9 H9 0.9300 . ?
C9 C12 1.386(2) . ?
C10 H10 0.9300 . ?
C10 C13 1.391(2) . ?
C10 C18 1.380(3) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C18 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(3) . ?
C15 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 S1 C11 98.65(7) . . ?
C4 N2 C2 116.39(12) . . ?
C5 N2 C2 121.85(12) . . ?
C5 N2 C4 120.90(12) . . ?
C5 N3 H3 121.27(10) . . ?
C16 N3 H3 121.27(12) . . ?
C16 N3 C5 117.46(17) . . ?
C3 C2 N2 121.83(13) . . ?
C11 C2 N2 118.76(13) . . ?
C11 C2 C3 119.39(13) . . ?
H3a C3 C2 119.98(9) . . ?
C9 C3 C2 120.04(15) . . ?
C9 C3 H3a 119.98(10) . . ?
C6 C4 N2 121.83(14) . . ?
C13 C4 N2 118.90(14) . . ?
C13 C4 C6 119.19(15) . . ?
N3 C5 N2 117.00(14) . . ?
C20 C5 N2 120.26(13) . . ?
C20 C5 N3 122.73(15) . . ?
H6 C6 C4 119.83(9) . . ?
C14 C6 C4 120.35(16) . . ?
C14 C6 H6 119.83(11) . . ?
H20 C20 C5 121.08(9) . . ?
C17 C20 C5 117.84(15) . . ?
C17 C20 H20 121.08(11) . . ?
C11 C8 H8 120.11(9) . . ?
C12 C8 H8 120.11(9) . . ?
C12 C8 C11 119.78(15) . . ?
H9 C9 C3 119.92(10) . . ?
C12 C9 C3 120.15(15) . . ?
C12 C9 H9 119.92(9) . . ?
C13 C10 H10 119.96(10) . . ?
C18 C10 H10 119.96(10) . . ?
C18 C10 C13 120.08(16) . . ?
C2 C11 S1 119.67(11) . . ?
C8 C11 S1 120.16(12) . . ?
C8 C11 C2 120.17(15) . . ?
C9 C12 C8 120.26(14) . . ?
H12 C12 C8 119.87(9) . . ?
H12 C12 C9 119.87(9) . . ?
C4 C13 S1 119.56(12) . . ?
C10 C13 S1 120.28(13) . . ?
C10 C13 C4 120.16(16) . . ?
H14 C14 C6 119.86(11) . . ?
C18 C14 C6 120.28(16) . . ?
C18 C14 H14 119.86(10) . . ?
C16 C15 H15 121.14(11) . . ?
C17 C15 H15 121.14(12) . . ?
C17 C15 C16 117.71(16) . . ?
C15 C16 N3 123.22(17) . . ?
H16 C16 N3 118.39(12) . . ?
H16 C16 C15 118.39(11) . . ?
C15 C17 C20 120.95(18) . . ?
H17 C17 C20 119.52(11) . . ?
H17 C17 C15 119.52(11) . . ?
C14 C18 C10 119.87(16) . . ?
H18 C18 C10 120.06(10) . . ?
H18 C18 C14 120.06(10) . . ?

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 C11 C2 N2 1.61(13) . . . . ?
S1 C11 C2 C3 -176.40(12) . . . . ?
S1 C11 C8 C12 -179.50(12) . . . . ?
S1 C13 C4 N2 0.33(14) . . . . ?
S1 C13 C4 C6 177.29(12) . . . . ?
S1 C13 C10 C18 -179.56(13) . . . . ?
N2 C2 C3 C9 176.87(15) . . . . ?
N2 C2 C11 C8 -178.66(13) . . . . ?
N2 C4 C6 C14 179.63(15) . . . . ?
N2 C4 C13 C10 -179.05(14) . . . . ?
N2 C5 N3 C16 -178.62(14) . . . . ?
N2 C5 C20 C17 178.77(15) . . . . ?
N3 C5 C20 C17 -2.52(17) . . . . ?
N3 C16 C15 C17 -2.1(2) . . . . ?
C2 C3 C9 C12 2.97(18) . . . . ?
C2 C11 C8 C12 0.77(16) . . . . ?
C3 C9 C12 C8 1.18(19) . . . . ?
C4 C6 C14 C18 -1.17(19) . . . . ?
C4 C13 C10 C18 -0.19(17) . . . . ?
C5 C20 C17 C15 -0.01(18) . . . . ?
C6 C14 C18 C10 -1.1(2) . . . . ?
C20 C17 C15 C16 2.2(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.878
_oxdiff_exptl_absorpt_empirical_full_min 0.480
_chemical_name_common            Py-PTZ
_exptl_crystal_preparation       Luminescent
