# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_rm669a
_database_code_depnum_ccdc_archive 'CCDC 2176341'
loop_
_audit_author_name
_audit_author_address
'Faizal khan'
;Indian Institute of Technology IIT Indore
India
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-06-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            PTZ(CN)
_chemical_name_systematic        
10-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-phenothiazine-3-carbonitrile
_chemical_formula_moiety         'C22 H25 B N2 O2 S'
_chemical_formula_sum            'C22 H25 B N2 O2 S'
_chemical_formula_weight         392.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c22 h25 n2 o2 b1 s1'
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'
B B 0.0013 0.0007 '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           4
_space_group_name_H-M_alt        P-21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.914(5)
_cell_length_b                   8.045(2)
_cell_length_c                   20.630(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.42(3)
_cell_angle_gamma                90
_cell_volume                     2278.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2180
_cell_measurement_theta_min      3.8470
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Fibrous
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2214
_diffrn_reflns_av_unetI/netI     0.4008
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20439
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.402
_diffrn_reflns_theta_min         3.178
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  81.00   1.00   35.00    --   18.01-138.00 112.00   67
  2  ω     18.00  43.00   1.00   35.00    --   18.01-131.00 -71.00   25
  3  ω    -79.00 -53.00   1.00   35.00    --  -19.26 131.00  -1.00   26
  4  ω    -84.00 -57.00   1.00   35.00    --  -19.26 138.00 174.00   27
  5  ω     -7.00  88.00   1.00   35.00    --   18.01  37.00 -30.00   95
  6  ω     37.00  68.00   1.00   35.00    --   18.01 178.00-180.00   31
  7  ω     46.00  78.00   1.00   35.00    --   18.01-178.00  60.00   32
  8  ω     53.00  83.00   1.00   35.00    --   18.01-178.00-150.00   30
  9  ω     -9.00  22.00   1.00   35.00    --   18.01  77.00-150.00   31
 10  ω     63.00  88.00   1.00   35.00    --   18.01  77.00-150.00   25
 11  ω     33.00  58.00   1.00   35.00    --   18.01 -99.00 -60.00   25
 12  ω    -43.00  59.00   1.00   35.00    --   18.01 -19.00 120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0250178000
_diffrn_orient_matrix_UB_12      0.0090589000
_diffrn_orient_matrix_UB_13      0.0662234000
_diffrn_orient_matrix_UB_21      -0.0242802000
_diffrn_orient_matrix_UB_22      0.0085217000
_diffrn_orient_matrix_UB_23      0.0060413000
_diffrn_orient_matrix_UB_31      0.0000862000
_diffrn_orient_matrix_UB_32      -0.0872128000
_diffrn_orient_matrix_UB_33      0.0073897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                1904
_reflns_number_total             9886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 346 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.3912
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      0.907
_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)+(0.0882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.3623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15
 1.5 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C14 \\sim C15: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C15 \\sim C16: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C36(H36A,H36B), C37(H37A,H37B)
5.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12), C25(H25), C26(H26),
 C28(H28), C31(H31), C32(H32), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.7368(4) 0.5637(7) 0.2233(2) 0.1092(17) Uani 1 1 d . . . . .
S2 S 0.7864(4) 1.0665(7) 0.2711(2) 0.1087(17) Uani 1 1 d . . . . .
O1 O 0.4308(9) -0.0366(14) 0.1243(5) 0.098(4) Uani 1 1 d . . . . .
O2 O 0.5038(10) 0.0356(19) 0.2285(6) 0.124(5) Uani 1 1 d . . . . .
O3 O 0.6648(11) 0.527(2) 0.3964(6) 0.135(6) Uani 1 1 d . . . . .
O4 O 0.7852(10) 0.4554(16) 0.4811(6) 0.109(4) Uani 1 1 d . . . . .
N1 N 0.7540(10) 0.562(2) 0.0784(6) 0.088(4) Uani 1 1 d . . . . .
N2 N 1.1745(14) 0.694(3) 0.2901(8) 0.146(7) Uani 1 1 d . . . . .
N3 N 1.0011(11) 1.054(2) 0.3283(6) 0.093(4) Uani 1 1 d . . . . .
N4 N 0.9002(14) 1.222(3) 0.0001(8) 0.152(7) Uani 1 1 d . . . . .
B1 B 0.5005(15) 0.065(3) 0.1642(12) 0.094(7) Uani 1 1 d . . . . .
B2 B 0.756(3) 0.553(3) 0.4248(11) 0.113(9) Uani 1 1 d . . . . .
C1 C 0.6782(13) 0.428(3) 0.1632(9) 0.102(7) Uani 1 1 d . . . . .
C2 C 0.6869(13) 0.436(2) 0.0964(8) 0.087(5) Uani 1 1 d . . . . .
C3 C 0.6317(14) 0.327(3) 0.0523(9) 0.100(6) Uani 1 1 d . . . . .
H3 H 0.637848 0.332483 0.008180 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5709(15) 0.218(2) 0.0710(8) 0.099(6) Uani 1 1 d . . . . .
H4 H 0.534192 0.151249 0.039303 0.119 Uiso 1 1 calc R U . . .
C5 C 0.5598(13) 0.198(2) 0.1367(9) 0.093(6) Uani 1 1 d . . . . .
C6 C 0.6151(12) 0.313(2) 0.1798(8) 0.083(5) Uani 1 1 d . . . . .
H6 H 0.607463 0.308566 0.223678 0.099 Uiso 1 1 calc R U . . .
C7 C 0.8425(12) 0.5852(18) 0.1894(7) 0.073(4) Uani 1 1 d . . . . .
C8 C 0.8456(12) 0.5901(19) 0.1212(7) 0.066(4) Uani 1 1 d . . . . .
C9 C 0.9272(15) 0.619(2) 0.0989(7) 0.095(6) Uani 1 1 d . . . . .
H9 H 0.927082 0.621521 0.053837 0.114 Uiso 1 1 calc R U . . .
C10 C 1.0165(15) 0.646(2) 0.1434(9) 0.109(6) Uani 1 1 d . . . . .
H10 H 1.074667 0.667659 0.128297 0.131 Uiso 1 1 calc R U . . .
C11 C 1.0119(14) 0.6379(19) 0.2094(8) 0.085(5) Uani 1 1 d . . . . .
C12 C 0.9320(12) 0.606(2) 0.2341(7) 0.077(5) Uani 1 1 d . . . . .
H12 H 0.933821 0.598132 0.279224 0.092 Uiso 1 1 calc R U . . .
C13 C 1.1055(18) 0.673(3) 0.2529(10) 0.121(8) Uani 1 1 d . . . . .
C14 C 0.7461(16) 0.615(2) 0.0093(8) 0.140(8) Uani 1 1 d D U . . .
H14A H 0.687881 0.567921 -0.016521 0.169 Uiso 1 1 calc R U . . .
H14B H 0.802138 0.576193 -0.008833 0.169 Uiso 1 1 calc R U . . .
C15 C 0.741(2) 0.806(3) 0.0065(10) 0.202(12) Uani 1 1 d D U . . .
H15A H 0.683588 0.845323 0.022914 0.243 Uiso 1 1 calc R U . . .
H15B H 0.798115 0.853833 0.033539 0.243 Uiso 1 1 calc R U . . .
C16 C 0.737(3) 0.856(4) -0.0611(12) 0.31(2) Uani 1 1 d D U . . .
H16A H 0.734015 0.974880 -0.064224 0.458 Uiso 1 1 calc R U . . .
H16B H 0.794457 0.817069 -0.076788 0.458 Uiso 1 1 calc R U . . .
H16C H 0.680396 0.808594 -0.087369 0.458 Uiso 1 1 calc R U . . .
C17 C 0.4287(16) -0.088(3) 0.2379(9) 0.102(6) Uani 1 1 d . . . . .
C18 C 0.3992(18) -0.164(3) 0.1660(10) 0.119(7) Uani 1 1 d . . . . .
C19 C 0.2936(18) -0.198(3) 0.1450(11) 0.168(11) Uani 1 1 d . . . . .
H19A H 0.272927 -0.281812 0.172707 0.252 Uiso 1 1 calc R U . . .
H19B H 0.257232 -0.097541 0.148575 0.252 Uiso 1 1 calc R U . . .
H19C H 0.282529 -0.235154 0.100265 0.252 Uiso 1 1 calc R U . . .
C20 C 0.462(2) -0.315(3) 0.1612(12) 0.175(11) Uani 1 1 d . . . . .
H20A H 0.443561 -0.402338 0.188269 0.263 Uiso 1 1 calc R U . . .
H20B H 0.454119 -0.351912 0.116370 0.263 Uiso 1 1 calc R U . . .
H20C H 0.529400 -0.286706 0.175852 0.263 Uiso 1 1 calc R U . . .
C21 C 0.4622(18) -0.216(3) 0.2899(11) 0.182(12) Uani 1 1 d . . . . .
H21A H 0.409866 -0.291513 0.293169 0.272 Uiso 1 1 calc R U . . .
H21B H 0.516465 -0.276192 0.278320 0.272 Uiso 1 1 calc R U . . .
H21C H 0.481680 -0.161358 0.331345 0.272 Uiso 1 1 calc R U . . .
C22 C 0.3447(18) 0.037(4) 0.2547(12) 0.191(12) Uani 1 1 d . . . . .
H22A H 0.289097 -0.026441 0.262343 0.287 Uiso 1 1 calc R U . . .
H22B H 0.369350 0.099977 0.293399 0.287 Uiso 1 1 calc R U . . .
H22C H 0.325821 0.111212 0.218479 0.287 Uiso 1 1 calc R U . . .
C23 C 0.8441(15) 0.924(2) 0.3305(8) 0.090(6) Uani 1 1 d . . . . .
C24 C 0.9403(16) 0.936(2) 0.3549(9) 0.097(6) Uani 1 1 d . . . . .
C25 C 0.9847(15) 0.817(2) 0.4041(8) 0.104(7) Uani 1 1 d . . . . .
H25 H 1.051383 0.815981 0.419430 0.125 Uiso 1 1 calc R U . . .
C26 C 0.9221(16) 0.707(2) 0.4267(9) 0.100(6) Uani 1 1 d . . . . .
H26 H 0.948990 0.636597 0.460612 0.120 Uiso 1 1 calc R U . . .
C27 C 0.8244(15) 0.691(2) 0.4045(7) 0.087(5) Uani 1 1 d . . . . .
C28 C 0.7898(15) 0.806(3) 0.3532(9) 0.100(6) Uani 1 1 d . . . . .
H28 H 0.724584 0.799456 0.334127 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8791(12) 1.0803(19) 0.2270(6) 0.077(5) Uani 1 1 d . . . . .
C30 C 0.9823(11) 1.0868(19) 0.2588(7) 0.071(4) Uani 1 1 d . . . . .
C31 C 1.0537(14) 1.118(2) 0.2244(9) 0.106(7) Uani 1 1 d . . . . .
H31 H 1.117891 1.119842 0.245968 0.127 Uiso 1 1 calc R U . . .
C32 C 1.0335(18) 1.149(2) 0.1545(11) 0.119(7) Uani 1 1 d . . . . .
H32 H 1.083184 1.168076 0.130315 0.143 Uiso 1 1 calc R U . . .
C33 C 0.9318(17) 1.148(2) 0.1238(8) 0.103(6) Uani 1 1 d . U . . .
C34 C 0.8621(14) 1.115(2) 0.1588(7) 0.094(6) Uani 1 1 d . U . . .
H34 H 0.798046 1.113620 0.137038 0.113 Uiso 1 1 calc R U . . .
C35 C 0.9129(17) 1.189(3) 0.0543(9) 0.128(8) Uani 1 1 d . . . . .
C36 C 1.0990(14) 1.106(3) 0.3659(8) 0.121(8) Uani 1 1 d . . . . .
H36A H 1.106271 1.063665 0.410477 0.146 Uiso 1 1 calc R U . . .
H36B H 1.150565 1.058751 0.345197 0.146 Uiso 1 1 calc R U . . .
C37 C 1.108(2) 1.290(3) 0.3673(13) 0.224(18) Uani 1 1 d . . . . .
H37A H 1.098445 1.333196 0.322809 0.269 Uiso 1 1 calc R U . . .
H37B H 1.057935 1.337576 0.389629 0.269 Uiso 1 1 calc R U . . .
C38 C 1.201(4) 1.334(4) 0.4007(17) 0.39(4) Uani 1 1 d . . . . .
H38A H 1.207316 1.452444 0.401857 0.583 Uiso 1 1 calc R U . . .
H38B H 1.209364 1.291206 0.444734 0.583 Uiso 1 1 calc R U . . .
H38C H 1.249744 1.286840 0.378129 0.583 Uiso 1 1 calc R U . . .
C39 C 0.6170(16) 0.407(3) 0.4335(10) 0.102(6) Uani 1 1 d . . . . .
C40 C 0.7109(17) 0.333(3) 0.4806(9) 0.110(7) Uani 1 1 d . . . . .
C41 C 0.6955(17) 0.296(3) 0.5499(9) 0.148(9) Uani 1 1 d . . . . .
H41A H 0.645485 0.213311 0.548972 0.222 Uiso 1 1 calc R U . . .
H41B H 0.755118 0.254881 0.574873 0.222 Uiso 1 1 calc R U . . .
H41C H 0.676274 0.395550 0.569816 0.222 Uiso 1 1 calc R U . . .
C42 C 0.7482(17) 0.179(3) 0.4518(12) 0.163(10) Uani 1 1 d . . . . .
H42A H 0.700652 0.091727 0.450300 0.244 Uiso 1 1 calc R U . . .
H42B H 0.759824 0.201899 0.408059 0.244 Uiso 1 1 calc R U . . .
H42C H 0.807854 0.144159 0.478521 0.244 Uiso 1 1 calc R U . . .
C43 C 0.5488(19) 0.507(3) 0.4720(12) 0.200(14) Uani 1 1 d . . . . .
H43A H 0.515929 0.431613 0.497095 0.301 Uiso 1 1 calc R U . . .
H43B H 0.586886 0.583982 0.501050 0.301 Uiso 1 1 calc R U . . .
H43C H 0.501661 0.566533 0.441520 0.301 Uiso 1 1 calc R U . . .
C44 C 0.5662(19) 0.280(3) 0.3863(12) 0.189(13) Uani 1 1 d . . . . .
H44A H 0.534414 0.199692 0.409997 0.283 Uiso 1 1 calc R U . . .
H44B H 0.518633 0.334370 0.354350 0.283 Uiso 1 1 calc R U . . .
H44C H 0.613079 0.224809 0.364466 0.283 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.752(18) . ?
S1 C7 1.737(16) . ?
S2 C23 1.770(17) . ?
S2 C29 1.700(17) . ?
O1 B1 1.42(2) . ?
O1 C18 1.45(2) . ?
O2 B1 1.34(2) . ?
O2 C17 1.48(2) . ?
O3 B2 1.32(3) . ?
O3 C39 1.46(2) . ?
O4 B2 1.41(2) . ?
O4 C40 1.43(2) . ?
N1 C2 1.47(2) . ?
N1 C8 1.445(17) . ?
N1 C14 1.476(18) . ?
N2 C13 1.14(2) . ?
N3 C24 1.44(2) . ?
N3 C30 1.440(17) . ?
N3 C36 1.51(2) . ?
N4 C35 1.134(19) . ?
B1 C5 1.52(3) . ?
B2 C27 1.57(3) . ?
C1 C2 1.40(2) . ?
C1 C6 1.36(2) . ?
C2 C3 1.40(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.32(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C6 1.42(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(17) . ?
C7 C12 1.434(19) . ?
C8 C9 1.313(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.44(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.38(2) . ?
C11 C12 1.32(2) . ?
C11 C13 1.48(3) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.54(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.44(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.59(2) . ?
C17 C21 1.50(3) . ?
C17 C22 1.62(3) . ?
C18 C19 1.49(3) . ?
C18 C20 1.51(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.35(2) . ?
C23 C28 1.34(2) . ?
C24 C25 1.45(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.37(2) . ?
C27 C28 1.43(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.478(18) . ?
C29 C34 1.417(18) . ?
C30 C31 1.34(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.45(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.45(3) . ?
C33 C34 1.33(2) . ?
C33 C35 1.45(2) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.49(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.41(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.61(2) . ?
C39 C43 1.56(3) . ?
C39 C44 1.50(3) . ?
C40 C41 1.51(2) . ?
C40 C42 1.50(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
C7 S1 C1 96.0(9) . . ?
C29 S2 C23 96.5(9) . . ?
B1 O1 C18 107.7(14) . . ?
B1 O2 C17 109.6(14) . . ?
B2 O3 C39 110.9(15) . . ?
B2 O4 C40 105.5(17) . . ?
C2 N1 C14 119.5(13) . . ?
C8 N1 C2 119.2(12) . . ?
C8 N1 C14 117.7(14) . . ?
C24 N3 C36 121.6(13) . . ?
C30 N3 C24 118.6(14) . . ?
C30 N3 C36 117.5(15) . . ?
O1 B1 C5 123.3(19) . . ?
O2 B1 O1 112.5(19) . . ?
O2 B1 C5 124.1(19) . . ?
O3 B2 O4 114(2) . . ?
O3 B2 C27 125(2) . . ?
O4 B2 C27 121(3) . . ?
C2 C1 S1 124.1(14) . . ?
C6 C1 S1 119.5(15) . . ?
C6 C1 C2 116.2(16) . . ?
C1 C2 N1 116.1(14) . . ?
C3 C2 N1 125.0(16) . . ?
C3 C2 C1 118.9(17) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.5(18) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.5(17) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 B1 126.6(18) . . ?
C4 C5 C6 113.4(16) . . ?
C6 C5 B1 119.9(18) . . ?
C1 C6 C5 126.4(17) . . ?
C1 C6 H6 116.8 . . ?
C5 C6 H6 116.8 . . ?
C8 C7 S1 124.7(12) . . ?
C8 C7 C12 118.1(14) . . ?
C12 C7 S1 117.2(11) . . ?
C7 C8 N1 115.8(13) . . ?
C9 C8 N1 122.7(14) . . ?
C9 C8 C7 121.5(15) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.7(18) . . ?
C11 C10 H10 121.6 . . ?
C10 C11 C13 114.3(19) . . ?
C12 C11 C10 124.7(16) . . ?
C12 C11 C13 120.9(16) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 C7 118.2(14) . . ?
C11 C12 H12 120.9 . . ?
N2 C13 C11 175(2) . . ?
N1 C14 H14A 110.0 . . ?
N1 C14 H14B 110.0 . . ?
N1 C14 C15 108.6(16) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 C14 108(2) . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 102.5(15) . . ?
O2 C17 C21 114.2(17) . . ?
O2 C17 C22 99.2(17) . . ?
C18 C17 C22 110.6(18) . . ?
C21 C17 C18 113.9(19) . . ?
C21 C17 C22 115(2) . . ?
O1 C18 C17 103.0(16) . . ?
O1 C18 C19 109.6(18) . . ?
O1 C18 C20 107(2) . . ?
C19 C18 C17 116(2) . . ?
C19 C18 C20 113(2) . . ?
C20 C18 C17 107.8(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S2 121.5(16) . . ?
C28 C23 S2 118.7(15) . . ?
C28 C23 C24 119.7(17) . . ?
N3 C24 C25 119.3(18) . . ?
C23 C24 N3 120.6(17) . . ?
C23 C24 C25 119.8(19) . . ?
C24 C25 H25 122.0 . . ?
C26 C25 C24 116.0(18) . . ?
C26 C25 H25 122.0 . . ?
C25 C26 H26 116.7 . . ?
C27 C26 C25 126.6(17) . . ?
C27 C26 H26 116.7 . . ?
C26 C27 B2 126.4(19) . . ?
C26 C27 C28 112.5(18) . . ?
C28 C27 B2 120.8(19) . . ?
C23 C28 C27 125.1(17) . . ?
C23 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
C30 C29 S2 122.2(11) . . ?
C34 C29 S2 121.8(13) . . ?
C34 C29 C30 115.2(15) . . ?
N3 C30 C29 116.1(14) . . ?
C31 C30 N3 122.2(15) . . ?
C31 C30 C29 121.7(15) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(18) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 121.6 . . ?
C31 C32 C33 116.9(18) . . ?
C33 C32 H32 121.6 . . ?
C32 C33 C35 116(2) . . ?
C34 C33 C32 120.7(16) . . ?
C34 C33 C35 123(2) . . ?
C29 C34 H34 117.9 . . ?
C33 C34 C29 124.2(17) . . ?
C33 C34 H34 117.9 . . ?
N4 C35 C33 178(3) . . ?
N3 C36 H36A 109.6 . . ?
N3 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 N3 110.4(18) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 C36 109(3) . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 99.6(15) . . ?
O3 C39 C43 106.9(18) . . ?
O3 C39 C44 108.5(18) . . ?
C43 C39 C40 112.6(18) . . ?
C44 C39 C40 113.0(18) . . ?
C44 C39 C43 115(2) . . ?
O4 C40 C39 105.4(15) . . ?
O4 C40 C41 110.2(16) . . ?
O4 C40 C42 106(2) . . ?
C41 C40 C39 115(2) . . ?
C42 C40 C39 111.3(17) . . ?
C42 C40 C41 108.8(19) . . ?
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 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 C1 C2 N1 3(2) . . . . ?
S1 C1 C2 C3 -175.9(15) . . . . ?
S1 C1 C6 C5 177.8(15) . . . . ?
S1 C7 C8 N1 -5(2) . . . . ?
S1 C7 C8 C9 174.9(13) . . . . ?
S1 C7 C12 C11 -174.0(13) . . . . ?
S2 C23 C24 N3 -6(3) . . . . ?
S2 C23 C24 C25 179.3(14) . . . . ?
S2 C23 C28 C27 -175.1(14) . . . . ?
S2 C29 C30 N3 10(2) . . . . ?
S2 C29 C30 C31 -171.7(14) . . . . ?
S2 C29 C34 C33 170.8(15) . . . . ?
O1 B1 C5 C4 -14(3) . . . . ?
O1 B1 C5 C6 169.1(17) . . . . ?
O2 B1 C5 C4 170(2) . . . . ?
O2 B1 C5 C6 -7(3) . . . . ?
O2 C17 C18 O1 -21(2) . . . . ?
O2 C17 C18 C19 -140(2) . . . . ?
O2 C17 C18 C20 92(2) . . . . ?
O3 B2 C27 C26 -171(2) . . . . ?
O3 B2 C27 C28 2(3) . . . . ?
O3 C39 C40 O4 20(2) . . . . ?
O3 C39 C40 C41 141.8(18) . . . . ?
O3 C39 C40 C42 -94(2) . . . . ?
O4 B2 C27 C26 16(3) . . . . ?
O4 B2 C27 C28 -170.7(18) . . . . ?
N1 C2 C3 C4 -178.8(18) . . . . ?
N1 C8 C9 C10 180.0(15) . . . . ?
N1 C14 C15 C16 178(2) . . . . ?
N3 C24 C25 C26 -179.4(16) . . . . ?
N3 C30 C31 C32 179.2(16) . . . . ?
N3 C36 C37 C38 -178(2) . . . . ?
B1 O1 C18 C17 20(2) . . . . ?
B1 O1 C18 C19 143.2(19) . . . . ?
B1 O1 C18 C20 -93.9(19) . . . . ?
B1 O2 C17 C18 15(2) . . . . ?
B1 O2 C17 C21 139(2) . . . . ?
B1 O2 C17 C22 -98.7(19) . . . . ?
B1 C5 C6 C1 173.5(18) . . . . ?
B2 O3 C39 C40 -14(2) . . . . ?
B2 O3 C39 C43 104(2) . . . . ?
B2 O3 C39 C44 -132(2) . . . . ?
B2 O4 C40 C39 -20(2) . . . . ?
B2 O4 C40 C41 -144.2(19) . . . . ?
B2 O4 C40 C42 98.2(19) . . . . ?
B2 C27 C28 C23 -177.0(18) . . . . ?
C1 S1 C7 C8 36.4(15) . . . . ?
C1 S1 C7 C12 -146.4(13) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 N1 C8 C7 -39(2) . . . . ?
C2 N1 C8 C9 140.7(17) . . . . ?
C2 N1 C14 C15 129(2) . . . . ?
C2 C1 C6 C5 2(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 B1 -173.2(19) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C4 C5 C6 C1 -4(3) . . . . ?
C6 C1 C2 N1 179.1(16) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C7 S1 C1 C2 -35.3(18) . . . . ?
C7 S1 C1 C6 149.1(16) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 N1 C2 C1 40(2) . . . . ?
C8 N1 C2 C3 -140.5(17) . . . . ?
C8 N1 C14 C15 -73(2) . . . . ?
C8 C7 C12 C11 3(2) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C9 C10 C11 C13 -177.9(15) . . . . ?
C10 C11 C12 C7 -3(3) . . . . ?
C12 C7 C8 N1 177.9(14) . . . . ?
C12 C7 C8 C9 -2(2) . . . . ?
C13 C11 C12 C7 175.7(15) . . . . ?
C14 N1 C2 C1 -161.4(17) . . . . ?
C14 N1 C2 C3 18(3) . . . . ?
C14 N1 C8 C7 161.9(15) . . . . ?
C14 N1 C8 C9 -18(2) . . . . ?
C17 O2 B1 O1 -3(2) . . . . ?
C17 O2 B1 C5 173.3(18) . . . . ?
C18 O1 B1 O2 -12(2) . . . . ?
C18 O1 B1 C5 172(2) . . . . ?
C21 C17 C18 O1 -145(2) . . . . ?
C21 C17 C18 C19 96(3) . . . . ?
C21 C17 C18 C20 -32(3) . . . . ?
C22 C17 C18 O1 84(2) . . . . ?
C22 C17 C18 C19 -35(3) . . . . ?
C22 C17 C18 C20 -163(2) . . . . ?
C23 S2 C29 C30 -40.2(14) . . . . ?
C23 S2 C29 C34 150.8(14) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C24 N3 C30 C29 34(2) . . . . ?
C24 N3 C30 C31 -144.6(17) . . . . ?
C24 N3 C36 C37 -131(2) . . . . ?
C24 C23 C28 C27 3(3) . . . . ?
C24 C25 C26 C27 5(3) . . . . ?
C25 C26 C27 B2 172.7(19) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C23 -3(3) . . . . ?
C28 C23 C24 N3 176.0(17) . . . . ?
C28 C23 C24 C25 2(3) . . . . ?
C29 S2 C23 C24 39.2(17) . . . . ?
C29 S2 C23 C28 -143.2(16) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 N3 C24 C23 -36(2) . . . . ?
C30 N3 C24 C25 138.0(16) . . . . ?
C30 N3 C36 C37 67(2) . . . . ?
C30 C29 C34 C33 1(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C31 C32 C33 C35 176.6(17) . . . . ?
C32 C33 C34 C29 1(3) . . . . ?
C34 C29 C30 N3 179.4(14) . . . . ?
C34 C29 C30 C31 -2(2) . . . . ?
C35 C33 C34 C29 -177.8(17) . . . . ?
C36 N3 C24 C23 161.5(17) . . . . ?
C36 N3 C24 C25 -24(2) . . . . ?
C36 N3 C30 C29 -163.0(15) . . . . ?
C36 N3 C30 C31 18(2) . . . . ?
C39 O3 B2 O4 2(3) . . . . ?
C39 O3 B2 C27 -171.2(18) . . . . ?
C40 O4 B2 O3 12(2) . . . . ?
C40 O4 B2 C27 -173.9(19) . . . . ?
C43 C39 C40 O4 -92(2) . . . . ?
C43 C39 C40 C41 29(3) . . . . ?
C43 C39 C40 C42 153(2) . . . . ?
C44 C39 C40 O4 135(2) . . . . ?
C44 C39 C40 C41 -103(2) . . . . ?
C44 C39 C40 C42 21(3) . . . . ?

_olex2_date_sample_data_collection 2022-05-23
_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 8.403
_oxdiff_exptl_absorpt_empirical_full_min 0.383
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and Methanol'
_exptl_crystal_preparation       Luminescent
