# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mr_pc_tribr_autored
_database_code_depnum_ccdc_archive 'CCDC 2373544'
loop_
_audit_author_name
_audit_author_address
'Kanhu Charan Behera'
;IIT Bombay
India
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'bis(benzothiazolyl) -3-pyrrolyl BODIPY'
_chemical_formula_moiety         '0.25(C36 H24 B F2 N5 S2), 0.25(C H Cl3)'
_chemical_formula_sum            'C9.25 H6.25 B0.25 Cl0.75 F0.50 N1.25 S0.50'
_chemical_formula_weight         189.72
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.4102(6)
_cell_length_b                   8.0136(2)
_cell_length_c                   19.3890(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.932(2)
_cell_angle_gamma                90
_cell_volume                     3439.77(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    13655
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8110
_cell_measurement_theta_min      1.8250
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -89.73 150.27   1.50    5.00  31.11 -18.16 -31.50    --   160
  2  ω   -122.88  22.62   1.50    5.00    --  -18.16 -59.25  71.08   97
  3  ω    -76.17   6.33   1.50    5.00    --  -18.16  89.85  18.34   55
  4  ω   -122.88  22.62   1.50    5.00    --  -18.16 -59.25  20.08   97
  5  ω    -76.17   6.33   1.50    5.00    --  -18.16  89.85 -32.66   55
  6  ω   -122.88  22.62   1.50    5.00    --  -18.16 -59.25-135.92   97
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0232786000
_diffrn_orient_matrix_UB_12      -0.0182856000
_diffrn_orient_matrix_UB_13      -0.0281473000
_diffrn_orient_matrix_UB_21      0.0219120000
_diffrn_orient_matrix_UB_22      -0.0120161000
_diffrn_orient_matrix_UB_23      -0.0222765000
_diffrn_orient_matrix_UB_31      0.0018884000
_diffrn_orient_matrix_UB_32      -0.0857868000
_diffrn_orient_matrix_UB_33      0.0091389000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5278
_reflns_number_total             6045
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.034
_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)+(0.0396P)²+3.9550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C01C(H01E)
1.b Aromatic/amide H refined with riding coordinates:
 N3(H008), C8(H00F), C21(H00M), C14(H00P), C7(H00R), C18(H00S), C28(H00T),
 C11(H00U), C19(H00W), C20(H00Y), C12(H00Z), C25(H010), C1(H012), C26(H013),
 C35(H014), C27(H015), C31(H016), C3(H017), C32(H018), C34(H019), C2(H01A)
1.c Idealised Me refined as rotating group:
 C36(H01B,H01C,H01D)
;
_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
Cl03 Cl 0.69200(4) -0.32355(12) 0.73002(5) 0.0665(3) Uani 1 1 d . . . . .
Cl04 Cl 0.74444(4) -0.17702(15) 0.86029(4) 0.0755(3) Uani 1 1 d . . . . .
Cl05 Cl 0.81307(5) -0.19713(13) 0.74709(6) 0.0858(3) Uani 1 1 d . . . . .
C01C C 0.75903(12) -0.2940(4) 0.78813(15) 0.0416(6) Uani 1 1 d . . . . .
H01E H 0.774819 -0.405732 0.805120 0.050 Uiso 1 1 calc R U . . .
S1 S 0.43925(2) 0.29024(6) 0.41894(3) 0.01926(13) Uani 1 1 d . . . . .
S2 S 0.41971(2) -0.02149(7) 0.63054(3) 0.02167(14) Uani 1 1 d . . . . .
F1 F 0.81808(6) 0.35787(19) 0.74943(7) 0.0353(3) Uani 1 1 d . . . . .
F2 F 0.82572(6) 0.14829(16) 0.67190(7) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.89921(9) 0.3675(2) 0.68093(10) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.79250(8) 0.4205(2) 0.62582(9) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.63209(8) 0.2940(2) 0.59537(9) 0.0188(4) Uani 1 1 d . . . . .
H008 H 0.618437 0.349304 0.556953 0.023 Uiso 1 1 calc R U . . .
N4 N 0.38818(8) 0.0897(2) 0.50433(9) 0.0200(4) Uani 1 1 d . . . . .
N5 N 0.54958(8) 0.3372(2) 0.48026(9) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.94887(11) 0.2917(3) 0.71572(14) 0.0364(6) Uani 1 1 d . . . . .
H012 H 0.948381 0.200566 0.746962 0.044 Uiso 1 1 calc R U . . .
C2 C 1.00070(12) 0.3667(4) 0.69908(15) 0.0413(6) Uani 1 1 d . . . . .
H01A H 1.041226 0.336195 0.716421 0.050 Uiso 1 1 calc R U . . .
C3 C 0.98206(11) 0.4947(3) 0.65225(14) 0.0369(6) Uani 1 1 d . . . . .
H017 H 1.007482 0.568367 0.631678 0.044 Uiso 1 1 calc R U . . .
C4 C 0.91859(10) 0.4948(3) 0.64106(12) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.87616(10) 0.5886(3) 0.59559(11) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.81525(10) 0.5488(3) 0.58781(11) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.76595(10) 0.6235(3) 0.54370(11) 0.0233(5) Uani 1 1 d . . . . .
H00R H 0.768221 0.714162 0.512621 0.028 Uiso 1 1 calc R U . . .
C8 C 0.71481(10) 0.5416(3) 0.55406(11) 0.0223(5) Uani 1 1 d . . . . .
H00F H 0.675014 0.564233 0.531159 0.027 Uiso 1 1 calc R U . . .
C9 C 0.73167(9) 0.4160(3) 0.60535(11) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.68967(9) 0.3049(3) 0.63096(11) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.69324(10) 0.2000(3) 0.68962(11) 0.0249(5) Uani 1 1 d . . . . .
H00U H 0.727768 0.182143 0.723964 0.030 Uiso 1 1 calc R U . . .
C12 C 0.63687(10) 0.1276(3) 0.68782(11) 0.0249(5) Uani 1 1 d . . . . .
H00Z H 0.625759 0.051928 0.721344 0.030 Uiso 1 1 calc R U . . .
C13 C 0.59889(10) 0.1851(3) 0.62796(10) 0.0197(4) Uani 1 1 d . . . . .
C14 C 0.53741(9) 0.1368(2) 0.60747(10) 0.0194(4) Uani 1 1 d . . . . .
H00P H 0.523911 0.066417 0.641338 0.023 Uiso 1 1 calc R U . . .
C15 C 0.49250(9) 0.1647(2) 0.55186(10) 0.0178(4) Uani 1 1 d . . . . .
C16 C 0.49902(9) 0.2628(2) 0.48923(10) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.54409(9) 0.4205(2) 0.41699(10) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.59067(10) 0.5089(3) 0.39230(11) 0.0215(5) Uani 1 1 d . . . . .
H00S H 0.630163 0.512726 0.418481 0.026 Uiso 1 1 calc R U . . .
C19 C 0.57746(10) 0.5902(3) 0.32890(11) 0.0228(5) Uani 1 1 d . . . . .
H00W H 0.608307 0.651357 0.311600 0.027 Uiso 1 1 calc R U . . .
C20 C 0.51962(10) 0.5843(3) 0.28973(11) 0.0233(5) Uani 1 1 d . . . . .
H00Y H 0.511701 0.642909 0.246700 0.028 Uiso 1 1 calc R U . . .
C21 C 0.47352(10) 0.4941(3) 0.31266(11) 0.0221(5) Uani 1 1 d . . . . .
H00M H 0.434419 0.488277 0.285589 0.027 Uiso 1 1 calc R U . . .
C22 C 0.48655(9) 0.4121(2) 0.37687(10) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.43355(9) 0.0860(2) 0.55488(10) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.33857(10) 0.0031(3) 0.52173(11) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.28322(10) -0.0192(3) 0.47808(12) 0.0255(5) Uani 1 1 d . . . . .
H010 H 0.276827 0.025099 0.432082 0.031 Uiso 1 1 calc R U . . .
C26 C 0.23800(10) -0.1071(3) 0.50327(13) 0.0307(5) Uani 1 1 d . . . . .
H013 H 0.200140 -0.122381 0.474285 0.037 Uiso 1 1 calc R U . . .
C27 C 0.24716(11) -0.1739(3) 0.57072(14) 0.0345(6) Uani 1 1 d . . . . .
H015 H 0.215238 -0.232785 0.586893 0.041 Uiso 1 1 calc R U . . .
C28 C 0.30179(11) -0.1559(3) 0.61438(13) 0.0304(5) Uani 1 1 d . . . . .
H00T H 0.308096 -0.202550 0.659970 0.036 Uiso 1 1 calc R U . . .
C29 C 0.34739(10) -0.0665(3) 0.58902(11) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.89506(10) 0.7348(3) 0.55656(12) 0.0280(5) Uani 1 1 d . . . . .
C31 C 0.91586(11) 0.8788(3) 0.59280(14) 0.0366(6) Uani 1 1 d . . . . .
H016 H 0.921748 0.879077 0.642392 0.044 Uiso 1 1 calc R U . . .
C32 C 0.92808(12) 1.0220(3) 0.55712(16) 0.0445(7) Uani 1 1 d . . . . .
H018 H 0.941851 1.119330 0.582734 0.053 Uiso 1 1 calc R U . . .
C33 C 0.92060(11) 1.0254(3) 0.48537(16) 0.0421(7) Uani 1 1 d . . . . .
C34 C 0.90166(12) 0.8812(4) 0.44926(15) 0.0459(7) Uani 1 1 d . . . . .
H019 H 0.897502 0.880495 0.399753 0.055 Uiso 1 1 calc R U . . .
C35 C 0.88855(12) 0.7369(4) 0.48415(13) 0.0388(6) Uani 1 1 d . . . . .
H014 H 0.875110 0.639646 0.458306 0.047 Uiso 1 1 calc R U . . .
C36 C 0.93162(14) 1.1852(4) 0.4470(2) 0.0637(10) Uani 1 1 d . . . . .
H01B H 0.903566 1.271737 0.457787 0.096 Uiso 1 1 calc R U . . .
H01C H 0.925153 1.164270 0.396607 0.096 Uiso 1 1 calc R U . . .
H01D H 0.973255 1.222694 0.461922 0.096 Uiso 1 1 calc R U . . .
B1 B 0.83288(12) 0.3172(3) 0.68385(13) 0.0261(6) 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
Cl03 C01C 1.748(3) . ?
Cl04 C01C 1.756(3) . ?
Cl05 C01C 1.732(3) . ?
C01C H01E 1.0000 . ?
S1 C16 1.770(2) . ?
S1 C22 1.736(2) . ?
S2 C23 1.770(2) . ?
S2 C29 1.732(2) . ?
F1 B1 1.401(3) . ?
F2 B1 1.378(3) . ?
N1 C1 1.353(3) . ?
N1 C4 1.390(3) . ?
N1 B1 1.550(3) . ?
N2 C6 1.406(3) . ?
N2 C9 1.360(3) . ?
N2 B1 1.566(3) . ?
N3 H008 0.8800 . ?
N3 C10 1.368(3) . ?
N3 C13 1.364(3) . ?
N4 C23 1.298(3) . ?
N4 C24 1.395(3) . ?
N5 C16 1.315(3) . ?
N5 C17 1.385(3) . ?
C1 H012 0.9500 . ?
C1 C2 1.389(4) . ?
C2 H01A 0.9500 . ?
C3 C2 1.391(4) . ?
C3 H017 0.9500 . ?
C4 C3 1.405(3) . ?
C5 C4 1.409(3) . ?
C6 C5 1.387(3) . ?
C6 C7 1.420(3) . ?
C7 H00R 0.9500 . ?
C8 C7 1.363(3) . ?
C8 H00F 0.9500 . ?
C8 C9 1.424(3) . ?
C9 C10 1.439(3) . ?
C10 C11 1.406(3) . ?
C11 H00U 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H00Z 0.9500 . ?
C13 C12 1.406(3) . ?
C13 C14 1.427(3) . ?
C14 H00P 0.9500 . ?
C15 C14 1.374(3) . ?
C15 C16 1.473(3) . ?
C15 C23 1.473(3) . ?
C17 C18 1.406(3) . ?
C17 C22 1.400(3) . ?
C18 H00S 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H00W 0.9500 . ?
C19 C20 1.398(3) . ?
C20 H00Y 0.9500 . ?
C21 C20 1.389(3) . ?
C21 H00M 0.9500 . ?
C21 C22 1.398(3) . ?
C24 C25 1.400(3) . ?
C24 C29 1.404(3) . ?
C25 H010 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H013 0.9500 . ?
C26 C27 1.398(4) . ?
C27 H015 0.9500 . ?
C28 C27 1.384(3) . ?
C28 H00T 0.9500 . ?
C29 C28 1.398(3) . ?
C30 C5 1.491(3) . ?
C30 C31 1.393(3) . ?
C30 C35 1.389(3) . ?
C31 H016 0.9500 . ?
C31 C32 1.389(4) . ?
C32 H018 0.9500 . ?
C32 C33 1.376(4) . ?
C33 C36 1.520(4) . ?
C34 C33 1.383(4) . ?
C34 H019 0.9500 . ?
C35 C34 1.394(4) . ?
C35 H014 0.9500 . ?
C36 H01B 0.9800 . ?
C36 H01C 0.9800 . ?
C36 H01D 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
Cl03 C01C Cl04 109.77(14) . . ?
Cl03 C01C H01E 108.4 . . ?
Cl04 C01C H01E 108.4 . . ?
Cl05 C01C Cl03 110.91(16) . . ?
Cl05 C01C Cl04 110.90(16) . . ?
Cl05 C01C H01E 108.4 . . ?
C22 S1 C16 89.27(10) . . ?
C29 S2 C23 89.29(10) . . ?
C1 N1 C4 107.6(2) . . ?
C1 N1 B1 125.8(2) . . ?
C4 N1 B1 126.56(19) . . ?
C6 N2 B1 123.14(18) . . ?
C9 N2 C6 107.17(17) . . ?
C9 N2 B1 129.56(18) . . ?
C10 N3 H008 124.9 . . ?
C13 N3 H008 124.9 . . ?
C13 N3 C10 110.29(17) . . ?
C23 N4 C24 111.48(17) . . ?
C16 N5 C17 112.06(17) . . ?
N1 C1 H012 125.0 . . ?
N1 C1 C2 110.0(2) . . ?
C2 C1 H012 125.0 . . ?
C1 C2 H01A 126.5 . . ?
C1 C2 C3 107.1(2) . . ?
C3 C2 H01A 126.5 . . ?
C2 C3 H017 126.4 . . ?
C2 C3 C4 107.2(2) . . ?
C4 C3 H017 126.4 . . ?
N1 C4 C3 108.1(2) . . ?
N1 C4 C5 120.1(2) . . ?
C3 C4 C5 131.7(2) . . ?
C4 C5 C30 121.3(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 C30 118.5(2) . . ?
N2 C6 C7 108.20(18) . . ?
C5 C6 N2 122.8(2) . . ?
C5 C6 C7 129.0(2) . . ?
C6 C7 H00R 126.2 . . ?
C8 C7 C6 107.55(19) . . ?
C8 C7 H00R 126.2 . . ?
C7 C8 H00F 126.1 . . ?
C7 C8 C9 107.79(19) . . ?
C9 C8 H00F 126.1 . . ?
N2 C9 C8 109.28(18) . . ?
N2 C9 C10 126.55(19) . . ?
C8 C9 C10 124.16(19) . . ?
N3 C10 C9 118.79(18) . . ?
N3 C10 C11 107.49(18) . . ?
C11 C10 C9 133.7(2) . . ?
C10 C11 H00U 126.5 . . ?
C12 C11 C10 107.01(19) . . ?
C12 C11 H00U 126.5 . . ?
C11 C12 H00Z 125.8 . . ?
C11 C12 C13 108.44(19) . . ?
C13 C12 H00Z 125.8 . . ?
N3 C13 C12 106.75(18) . . ?
N3 C13 C14 128.13(19) . . ?
C12 C13 C14 125.12(19) . . ?
C13 C14 H00P 111.5 . . ?
C15 C14 C13 137.05(19) . . ?
C15 C14 H00P 111.5 . . ?
C14 C15 C16 125.42(18) . . ?
C14 C15 C23 116.80(18) . . ?
C16 C15 C23 117.76(18) . . ?
N5 C16 S1 113.99(15) . . ?
N5 C16 C15 123.26(18) . . ?
C15 C16 S1 122.75(15) . . ?
N5 C17 C18 125.18(19) . . ?
N5 C17 C22 114.61(18) . . ?
C22 C17 C18 120.22(19) . . ?
C17 C18 H00S 120.9 . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H00S 120.9 . . ?
C18 C19 H00W 119.3 . . ?
C18 C19 C20 121.3(2) . . ?
C20 C19 H00W 119.3 . . ?
C19 C20 H00Y 119.4 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H00Y 119.4 . . ?
C20 C21 H00M 121.1 . . ?
C20 C21 C22 117.8(2) . . ?
C22 C21 H00M 121.1 . . ?
C17 C22 S1 110.04(15) . . ?
C21 C22 S1 128.65(17) . . ?
C21 C22 C17 121.30(19) . . ?
N4 C23 S2 114.79(15) . . ?
N4 C23 C15 124.21(18) . . ?
C15 C23 S2 121.00(15) . . ?
N4 C24 C25 125.6(2) . . ?
N4 C24 C29 114.80(19) . . ?
C25 C24 C29 119.6(2) . . ?
C24 C25 H010 120.6 . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 H010 120.6 . . ?
C25 C26 H013 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C27 C26 H013 119.5 . . ?
C26 C27 H015 119.3 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H015 119.3 . . ?
C27 C28 H00T 121.2 . . ?
C27 C28 C29 117.6(2) . . ?
C29 C28 H00T 121.2 . . ?
C24 C29 S2 109.62(15) . . ?
C28 C29 S2 128.70(18) . . ?
C28 C29 C24 121.7(2) . . ?
C31 C30 C5 119.6(2) . . ?
C35 C30 C5 121.9(2) . . ?
C35 C30 C31 118.3(2) . . ?
C30 C31 H016 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H016 119.7 . . ?
C31 C32 H018 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H018 119.4 . . ?
C32 C33 C34 118.4(2) . . ?
C32 C33 C36 120.5(3) . . ?
C34 C33 C36 121.1(3) . . ?
C33 C34 H019 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C35 C34 H019 119.4 . . ?
C30 C35 C34 120.3(3) . . ?
C30 C35 H014 119.9 . . ?
C34 C35 H014 119.9 . . ?
C33 C36 H01B 109.5 . . ?
C33 C36 H01C 109.5 . . ?
C33 C36 H01D 109.5 . . ?
H01B C36 H01C 109.5 . . ?
H01B C36 H01D 109.5 . . ?
H01C C36 H01D 109.5 . . ?
F1 B1 N1 109.64(19) . . ?
F1 B1 N2 109.70(19) . . ?
F2 B1 F1 110.06(19) . . ?
F2 B1 N1 109.7(2) . . ?
F2 B1 N2 111.03(19) . . ?
N1 B1 N2 106.67(18) . . ?

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
S2 C29 C28 C27 179.56(18) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C4 C3 C2 0.0(3) . . . . ?
N2 C6 C5 C4 2.6(3) . . . . ?
N2 C6 C5 C30 -175.69(19) . . . . ?
N2 C6 C7 C8 -0.7(2) . . . . ?
N2 C9 C10 N3 -167.09(19) . . . . ?
N2 C9 C10 C11 15.4(4) . . . . ?
N3 C10 C11 C12 0.0(2) . . . . ?
N3 C13 C12 C11 -1.4(2) . . . . ?
N3 C13 C14 C15 5.1(4) . . . . ?
N4 C24 C25 C26 -179.4(2) . . . . ?
N4 C24 C29 S2 -0.1(2) . . . . ?
N4 C24 C29 C28 179.5(2) . . . . ?
N5 C17 C18 C19 -177.94(19) . . . . ?
N5 C17 C22 S1 -2.0(2) . . . . ?
N5 C17 C22 C21 178.15(18) . . . . ?
C1 N1 C4 C3 0.2(3) . . . . ?
C1 N1 C4 C5 175.9(2) . . . . ?
C1 N1 B1 F1 70.7(3) . . . . ?
C1 N1 B1 F2 -50.2(3) . . . . ?
C1 N1 B1 N2 -170.6(2) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C4 N1 B1 F1 -111.1(2) . . . . ?
C4 N1 B1 F2 128.0(2) . . . . ?
C4 N1 B1 N2 7.6(3) . . . . ?
C4 C3 C2 C1 -0.2(3) . . . . ?
C5 C4 C3 C2 -175.0(3) . . . . ?
C5 C6 C7 C8 179.8(2) . . . . ?
C5 C30 C31 C32 -173.6(2) . . . . ?
C5 C30 C35 C34 174.2(2) . . . . ?
C6 N2 C9 C8 -0.1(2) . . . . ?
C6 N2 C9 C10 -179.4(2) . . . . ?
C6 N2 B1 F1 110.6(2) . . . . ?
C6 N2 B1 F2 -127.5(2) . . . . ?
C6 N2 B1 N1 -8.1(3) . . . . ?
C6 C5 C4 N1 -3.3(3) . . . . ?
C6 C5 C4 C3 171.2(2) . . . . ?
C7 C6 C5 C4 -178.0(2) . . . . ?
C7 C6 C5 C30 3.8(3) . . . . ?
C7 C8 C9 N2 -0.3(2) . . . . ?
C7 C8 C9 C10 179.02(19) . . . . ?
C8 C9 C10 N3 13.7(3) . . . . ?
C8 C9 C10 C11 -163.9(2) . . . . ?
C9 N2 C6 C5 180.0(2) . . . . ?
C9 N2 C6 C7 0.4(2) . . . . ?
C9 N2 B1 F1 -64.6(3) . . . . ?
C9 N2 B1 F2 57.3(3) . . . . ?
C9 N2 B1 N1 176.72(19) . . . . ?
C9 C8 C7 C6 0.6(2) . . . . ?
C9 C10 C11 C12 177.7(2) . . . . ?
C10 N3 C13 C12 1.4(2) . . . . ?
C10 N3 C13 C14 -179.1(2) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C12 C13 C14 C15 -175.5(2) . . . . ?
C13 N3 C10 C9 -179.03(18) . . . . ?
C13 N3 C10 C11 -0.9(2) . . . . ?
C14 C13 C12 C11 179.1(2) . . . . ?
C14 C15 C16 S1 178.86(16) . . . . ?
C14 C15 C16 N5 -0.8(3) . . . . ?
C14 C15 C23 S2 6.1(3) . . . . ?
C14 C15 C23 N4 -174.43(19) . . . . ?
C16 S1 C22 C17 1.63(15) . . . . ?
C16 S1 C22 C21 -178.6(2) . . . . ?
C16 N5 C17 C18 -178.87(19) . . . . ?
C16 N5 C17 C22 1.3(2) . . . . ?
C16 C15 C14 C13 2.4(4) . . . . ?
C16 C15 C23 S2 -175.38(14) . . . . ?
C16 C15 C23 N4 4.1(3) . . . . ?
C17 N5 C16 S1 0.0(2) . . . . ?
C17 N5 C16 C15 179.69(18) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 S1 178.16(15) . . . . ?
C18 C17 C22 C21 -1.6(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C20 C21 C22 S1 -179.68(16) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C22 S1 C16 N5 -0.96(16) . . . . ?
C22 S1 C16 C15 179.33(17) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C22 C21 C20 C19 1.2(3) . . . . ?
C23 S2 C29 C24 -0.44(16) . . . . ?
C23 S2 C29 C28 180.0(2) . . . . ?
C23 N4 C24 C25 -178.5(2) . . . . ?
C23 N4 C24 C29 0.8(3) . . . . ?
C23 C15 C14 C13 -179.2(2) . . . . ?
C23 C15 C16 S1 0.5(3) . . . . ?
C23 C15 C16 N5 -179.18(18) . . . . ?
C24 N4 C23 S2 -1.2(2) . . . . ?
C24 N4 C23 C15 179.35(18) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C24 C29 C28 C27 0.0(3) . . . . ?
C25 C24 C29 S2 179.29(16) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C29 S2 C23 N4 0.96(16) . . . . ?
C29 S2 C23 C15 -179.53(17) . . . . ?
C29 C24 C25 C26 1.3(3) . . . . ?
C29 C28 C27 C26 0.8(4) . . . . ?
C30 C5 C4 N1 174.9(2) . . . . ?
C30 C5 C4 C3 -10.6(4) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C35 C34 C33 -0.8(4) . . . . ?
C31 C30 C5 C4 -68.7(3) . . . . ?
C31 C30 C5 C6 109.6(3) . . . . ?
C31 C30 C35 C34 -1.1(4) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C31 C32 C33 C36 177.4(2) . . . . ?
C35 C30 C5 C4 116.1(3) . . . . ?
C35 C30 C5 C6 -65.7(3) . . . . ?
C35 C30 C31 C32 1.8(4) . . . . ?
C35 C34 C33 C32 2.0(4) . . . . ?
C35 C34 C33 C36 -176.7(3) . . . . ?
B1 N1 C1 C2 178.2(2) . . . . ?
B1 N1 C4 C3 -178.3(2) . . . . ?
B1 N1 C4 C5 -2.6(4) . . . . ?
B1 N2 C6 C5 3.9(3) . . . . ?
B1 N2 C6 C7 -175.67(19) . . . . ?
B1 N2 C9 C8 175.7(2) . . . . ?
B1 N2 C9 C10 -3.6(3) . . . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.244
_oxdiff_exptl_absorpt_empirical_full_min 0.411
_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_MR_KCB_42_autored
_database_code_depnum_ccdc_archive 'CCDC 2373547'
loop_
_audit_author_name
_audit_author_address
'Kanhu Charan Behera'
;IIT Bombay
India
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C23 H18 B F2 N7'
_chemical_formula_sum            'C23 H18 B F2 N7'
_chemical_formula_weight         441.267
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
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_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                   11.6585(4)
_cell_length_b                   10.0220(3)
_cell_length_c                   18.3087(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.006(3)
_cell_angle_gamma                90
_cell_volume                     2084.34(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    151(3)
_cell_measurement_theta_max      25.0420
_cell_measurement_theta_min      1.8870
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             912.649
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.001
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37818
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        24.9956
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25  20.08   81
  2  φ   -110.07  89.73   1.80    5.00  72.69 -18.16  31.50    --   111
  3  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25  71.08   81
  4  ω   -122.88  22.92   1.80    5.00    --  -18.16 -59.25 173.08   81
  5  φ    158.27 350.87   1.80    5.00  31.11 -18.16 -31.50    --   107
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0365008000
_diffrn_orient_matrix_UB_12      0.0083540000
_diffrn_orient_matrix_UB_13      -0.0258488000
_diffrn_orient_matrix_UB_21      0.0153237000
_diffrn_orient_matrix_UB_22      0.0649395000
_diffrn_orient_matrix_UB_23      0.0143535000
_diffrn_orient_matrix_UB_31      0.0482635000
_diffrn_orient_matrix_UB_32      -0.0269175000
_diffrn_orient_matrix_UB_33      0.0265975000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -9
_reflns_number_gt                2945
_reflns_number_total             3662
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac6-016 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.2243
_refine_diff_density_min         -0.2731
_refine_diff_density_rms         0.0593
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             10.7391
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.0183
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1446
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H006), C8(H00A), C11(H00F), C14(H00G), C22(H00J), C1(H00L), C21(H00M),
 C15(H00N), C12(H00O), C3(H00P), C7(H00Q), C2(H00R), C18(H00S), C16(H00T),
 C19(H00U)
1.b Idealised Me refined as rotating group:
 C23(H00b,H00c,H00d)
;
_atom_sites_solution_primary     dual
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
F001 F 0.52627(10) 0.35978(10) 0.57473(6) 0.0381(3) Uani 1.000000 .
F002 F 0.72413(10) 0.35903(10) 0.61775(6) 0.0366(3) Uani 1.000000 .
N1 N 0.60553(12) 0.43889(14) 0.69990(8) 0.0249(4) Uani 1.000000 .
N2 N 0.60900(12) 0.19798(14) 0.66939(7) 0.0226(4) Uani 1.000000 .
N3 N 0.64448(12) 0.15608(14) 0.51054(7) 0.0254(4) Uani 1.000000 .
H006 H 0.63582(12) 0.24193(14) 0.51782(7) 0.0305(4) Uiso 1.000000 R
N4 N 0.67524(13) 0.31225(15) 0.39425(8) 0.0290(4) Uani 1.000000 .
N5 N 0.69505(13) 0.39252(15) 0.33649(8) 0.0290(4) Uani 1.000000 .
N6 N 0.69787(14) 0.58038(18) 0.27596(10) 0.0411(5) Uani 1.000000 .
N7 N 0.74299(15) 0.47916(18) 0.23787(10) 0.0427(5) Uani 1.000000 .
C1 C 0.61098(15) 0.57347(18) 0.69544(10) 0.0287(4) Uani 1.000000 .
H00L H 0.61800(15) 0.62161(18) 0.65196(10) 0.0344(5) Uiso 1.000000 R
C2 C 0.60490(16) 0.63103(18) 0.76317(10) 0.0299(4) Uani 1.000000 .
H00R H 0.60654(16) 0.72369(18) 0.77429(10) 0.0359(5) Uiso 1.000000 R
C3 C 0.59589(15) 0.52666(17) 0.81192(10) 0.0279(4) Uani 1.000000 .
H00P H 0.59124(15) 0.53491(17) 0.86287(10) 0.0335(5) Uiso 1.000000 R
C4 C 0.59496(14) 0.40727(17) 0.77185(9) 0.0241(4) Uani 1.000000 .
C5 C 0.58452(14) 0.27241(17) 0.79251(9) 0.0237(4) Uani 1.000000 .
C6 C 0.58984(14) 0.17103(17) 0.74114(9) 0.0242(4) Uani 1.000000 .
C7 C 0.58047(16) 0.03085(18) 0.74774(10) 0.0300(5) Uani 1.000000 .
H00Q H 0.56533(16) -0.01566(18) 0.78980(10) 0.0360(5) Uiso 1.000000 R
C8 C 0.59702(16) -0.02566(18) 0.68303(10) 0.0286(4) Uani 1.000000 .
H00A H 0.59682(16) -0.11847(18) 0.67246(10) 0.0343(5) Uiso 1.000000 R
C9 C 0.61461(14) 0.07903(17) 0.63425(9) 0.0235(4) Uani 1.000000 .
C10 C 0.63606(14) 0.05832(17) 0.56116(10) 0.0246(4) Uani 1.000000 .
C11 C 0.65554(15) -0.06250(19) 0.52806(10) 0.0297(4) Uani 1.000000 .
H00F H 0.65519(15) -0.14840(19) 0.54996(10) 0.0357(5) Uiso 1.000000 R
C12 C 0.67561(16) -0.03539(19) 0.45731(10) 0.0318(5) Uani 1.000000 .
H00O H 0.69144(16) -0.09908(19) 0.42242(10) 0.0381(6) Uiso 1.000000 R
C13 C 0.66817(15) 0.10205(18) 0.44725(10) 0.0256(4) Uani 1.000000 .
C14 C 0.68337(15) 0.18496(18) 0.38627(10) 0.0278(4) Uani 1.000000 .
H00G H 0.69881(15) 0.14761(18) 0.34177(10) 0.0334(5) Uiso 1.000000 R
C15 C 0.67107(16) 0.52489(19) 0.33432(11) 0.0332(5) Uani 1.000000 .
H00N H 0.63904(16) 0.57106(19) 0.37046(11) 0.0398(6) Uiso 1.000000 R
C16 C 0.74047(17) 0.3686(2) 0.27512(11) 0.0361(5) Uani 1.000000 .
H00T H 0.76634(17) 0.2842(2) 0.26160(11) 0.0433(6) Uiso 1.000000 R
C17 C 0.56940(15) 0.24120(18) 0.86886(9) 0.0253(4) Uani 1.000000 .
C18 C 0.48786(16) 0.31330(19) 0.89931(10) 0.0285(4) Uani 1.000000 .
H00S H 0.44004(16) 0.37934(19) 0.86999(10) 0.0342(5) Uiso 1.000000 R
C19 C 0.47687(16) 0.2885(2) 0.97195(10) 0.0322(5) Uani 1.000000 .
H00U H 0.42142(16) 0.3383(2) 0.99168(10) 0.0387(6) Uiso 1.000000 R
C20 C 0.54527(16) 0.19235(19) 1.01663(10) 0.0304(5) Uani 1.000000 .
C21 C 0.62481(16) 0.12092(19) 0.98589(10) 0.0300(4) Uani 1.000000 .
H00M H 0.67182(16) 0.05414(19) 1.01510(10) 0.0360(5) Uiso 1.000000 R
C22 C 0.63725(15) 0.14483(18) 0.91346(10) 0.0278(4) Uani 1.000000 .
H00J H 0.69285(15) 0.09472(18) 0.89404(10) 0.0333(5) Uiso 1.000000 R
C23 C 0.53285(18) 0.1689(2) 1.09582(10) 0.0397(5) Uani 1.000000 .
H00b H 0.5641(11) 0.0805(6) 1.1126(3) 0.0595(8) Uiso 1.000000 GR
H00c H 0.5769(10) 0.2374(8) 1.12883(16) 0.0595(8) Uiso 1.000000 GR
H00d H 0.4495(2) 0.1734(13) 1.09751(17) 0.0595(8) Uiso 1.000000 GR
B00X B 0.61675(19) 0.3408(2) 0.63857(11) 0.0265(5) Uani 1.000000 .


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
F001 B00X 1.400(2) . ?
F002 B00X 1.400(2) . ?
N1 C1 1.354(2) . ?
N1 C4 1.387(2) . ?
N1 B00X 1.520(2) . ?
N2 C6 1.407(2) . ?
N2 C9 1.363(2) . ?
N2 B00X 1.549(2) . ?
N3 H006 0.8800 . ?
N3 C10 1.367(2) . ?
N3 C13 1.362(2) . ?
N4 C14 1.290(2) . ?
N5 N4 1.389(2) . ?
N5 C15 1.355(2) . ?
N5 C16 1.367(2) . ?
N6 N7 1.399(2) . ?
N6 C15 1.303(2) . ?
N7 C16 1.305(2) . ?
C1 H00L 0.9500 . ?
C1 C2 1.384(2) . ?
C2 H00R 0.9500 . ?
C3 C2 1.394(2) . ?
C3 H00P 0.9500 . ?
C4 C3 1.402(2) . ?
C4 C5 1.416(2) . ?
C5 C17 1.481(2) . ?
C6 C5 1.396(2) . ?
C6 C7 1.416(2) . ?
C7 H00Q 0.9500 . ?
C8 C7 1.365(2) . ?
C8 H00A 0.9500 . ?
C8 C9 1.422(2) . ?
C9 C10 1.431(2) . ?
C10 C11 1.395(2) . ?
C11 H00F 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H00O 0.9500 . ?
C12 C13 1.390(3) . ?
C14 C13 1.434(2) . ?
C14 H00G 0.9500 . ?
C15 H00N 0.9500 . ?
C16 H00T 0.9500 . ?
C17 C18 1.405(2) . ?
C18 H00S 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H00U 0.9500 . ?
C20 C19 1.393(3) . ?
C20 C21 1.387(3) . ?
C20 C23 1.508(2) . ?
C21 H00M 0.9500 . ?
C22 C17 1.391(3) . ?
C22 C21 1.387(2) . ?
C22 H00J 0.9500 . ?
C23 H00b 0.9800 . ?
C23 H00c 0.9800 . ?
C23 H00d 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
C1 N1 C4 107.48(14) . . ?
B00X N1 C1 125.93(15) . . ?
B00X N1 C4 126.50(15) . . ?
C6 N2 C9 107.89(14) . . ?
B00X N2 C6 123.51(14) . . ?
B00X N2 C9 128.57(14) . . ?
C10 N3 H006 124.73(9) . . ?
C13 N3 H006 124.73(10) . . ?
C13 N3 C10 110.55(15) . . ?
C14 N4 N5 117.23(15) . . ?
C15 N5 N4 121.41(15) . . ?
C16 N5 N4 133.33(16) . . ?
C16 N5 C15 105.24(16) . . ?
C15 N6 N7 106.60(16) . . ?
C16 N7 N6 107.44(17) . . ?
H00L C1 N1 124.79(10) . . ?
C2 C1 N1 110.41(16) . . ?
C2 C1 H00L 124.79(11) . . ?
H00R C2 C1 126.65(11) . . ?
H00R C2 C3 126.65(10) . . ?
C3 C2 C1 106.70(16) . . ?
C2 C3 H00P 126.33(10) . . ?
C2 C3 C4 107.33(16) . . ?
H00P C3 C4 126.33(10) . . ?
C3 C4 N1 108.06(15) . . ?
C3 C4 C5 131.73(17) . . ?
C5 C4 N1 120.20(15) . . ?
C4 C5 C6 119.69(16) . . ?
C17 C5 C4 119.29(15) . . ?
C17 C5 C6 121.01(16) . . ?
C5 C6 N2 122.00(15) . . ?
C7 C6 N2 107.56(15) . . ?
C7 C6 C5 130.44(16) . . ?
C6 C7 C8 107.97(16) . . ?
H00Q C7 C6 126.01(10) . . ?
H00Q C7 C8 126.01(11) . . ?
C7 C8 H00A 126.05(11) . . ?
C7 C8 C9 107.90(16) . . ?
C9 C8 H00A 126.05(10) . . ?
C8 C9 N2 108.65(15) . . ?
C10 C9 N2 127.25(15) . . ?
C10 C9 C8 124.09(16) . . ?
C9 C10 N3 125.76(16) . . ?
C11 C10 N3 106.49(15) . . ?
C11 C10 C9 127.73(16) . . ?
H00F C11 C10 125.90(11) . . ?
C12 C11 C10 108.20(16) . . ?
C12 C11 H00F 125.90(11) . . ?
H00O C12 C11 126.34(11) . . ?
C13 C12 C11 107.33(16) . . ?
C13 C12 H00O 126.34(10) . . ?
C12 C13 N3 107.44(15) . . ?
C12 C13 C14 131.48(17) . . ?
C14 C13 N3 121.06(16) . . ?
C13 C14 N4 117.37(16) . . ?
C13 C14 H00G 121.32(10) . . ?
H00G C14 N4 121.32(10) . . ?
N6 C15 N5 110.86(18) . . ?
H00N C15 N5 124.57(11) . . ?
H00N C15 N6 124.57(12) . . ?
N7 C16 N5 109.85(18) . . ?
H00T C16 N5 125.07(11) . . ?
H00T C16 N7 125.07(12) . . ?
C18 C17 C5 120.04(16) . . ?
C18 C17 C22 118.05(16) . . ?
C22 C17 C5 121.86(16) . . ?
H00S C18 C17 119.83(10) . . ?
C19 C18 C17 120.33(17) . . ?
C19 C18 H00S 119.83(11) . . ?
C18 C19 C20 121.52(17) . . ?
H00U C19 C18 119.24(11) . . ?
H00U C19 C20 119.24(11) . . ?
C19 C20 C21 117.74(17) . . ?
C23 C20 C19 120.44(17) . . ?
C23 C20 C21 121.82(17) . . ?
H00M C21 C20 119.26(11) . . ?
H00M C21 C22 119.26(11) . . ?
C22 C21 C20 121.47(17) . . ?
C17 C22 H00J 119.56(10) . . ?
C21 C22 C17 120.88(17) . . ?
C21 C22 H00J 119.56(11) . . ?
H00b C23 C20 109.5 . . ?
H00c C23 C20 109.5 . . ?
H00c C23 H00b 109.5 . . ?
H00d C23 C20 109.5 . . ?
H00d C23 H00b 109.5 . . ?
H00d C23 H00c 109.5 . . ?
F002 B00X F001 107.88(15) . . ?
N1 B00X F001 110.80(15) . . ?
N1 B00X F002 110.35(15) . . ?
N2 B00X F001 109.56(15) . . ?
N2 B00X F002 110.40(15) . . ?
N2 B00X N1 107.86(14) . . ?

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
F001 B00X N1 C1 -61.86(19) . . . . ?
F001 B00X N1 C4 122.28(14) . . . . ?
F001 B00X N2 C6 -118.30(15) . . . . ?
F001 B00X N2 C9 59.22(19) . . . . ?
F002 B00X N1 C1 57.56(19) . . . . ?
F002 B00X N1 C4 -118.30(15) . . . . ?
F002 B00X N2 C6 123.04(14) . . . . ?
F002 B00X N2 C9 -59.44(19) . . . . ?
N1 C1 C2 C3 0.33(16) . . . . ?
N1 C4 C3 C2 1.09(15) . . . . ?
N1 C4 C5 C6 2.66(18) . . . . ?
N1 C4 C5 C17 -178.00(14) . . . . ?
N1 B00X N2 C6 2.40(19) . . . . ?
N1 B00X N2 C9 179.92(13) . . . . ?
N2 C6 C5 C4 1.98(19) . . . . ?
N2 C6 C5 C17 -177.34(15) . . . . ?
N2 C6 C7 C8 1.79(15) . . . . ?
N2 C9 C8 C7 0.15(16) . . . . ?
N2 C9 C10 N3 -6.2(2) . . . . ?
N2 C9 C10 C11 171.88(17) . . . . ?
N3 C10 C9 C8 174.72(16) . . . . ?
N3 C10 C11 C12 0.00(16) . . . . ?
N3 C13 C12 C11 0.14(16) . . . . ?
N3 C13 C14 N4 0.88(19) . . . . ?
N4 C14 C13 C12 -177.38(16) . . . . ?
N5 N4 C14 C13 177.28(15) . . . . ?
N5 C15 N6 N7 -0.53(17) . . . . ?
N5 C16 N7 N6 0.15(18) . . . . ?
C4 C3 C2 C1 -0.87(16) . . . . ?
C4 C5 C17 C18 46.13(18) . . . . ?
C4 C5 C17 C22 -131.37(16) . . . . ?
C5 C17 C18 C19 -177.22(17) . . . . ?
C5 C17 C22 C21 177.43(17) . . . . ?
C6 C5 C4 C3 -178.10(15) . . . . ?
C6 C5 C17 C18 -134.55(17) . . . . ?
C6 C5 C17 C22 47.95(19) . . . . ?
C8 C7 C6 C5 -177.20(13) . . . . ?
C8 C9 C10 C11 -7.2(2) . . . . ?
C9 C10 C11 C12 -178.40(19) . . . . ?
C10 C11 C12 C13 -0.09(17) . . . . ?
C11 C12 C13 C14 178.58(13) . . . . ?
C20 C19 C18 C17 -0.1(2) . . . . ?
C20 C21 C22 C17 -0.4(2) . . . . ?
C22 C17 C18 C19 0.4(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 1.693
_oxdiff_exptl_absorpt_empirical_full_min 0.598
_chemical_name_systematic        '1,2,4-triazole -2-imine-3-pyrrolyl BODIPY'
_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_mr_kcb_32_re_autored
_database_code_depnum_ccdc_archive 'CCDC 2375386'
loop_
_audit_author_name
_audit_author_address
'Kanhu Charan Behera'
;IIT Bombay
India
;
_audit_update_record             
;
2024-08-02 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_audit_creation_date             2024-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Re(I)-bis(benzothiazolyl) -3-pyrrolyl BODIPY'
_chemical_formula_moiety         
'C39 H24 B Cl F2 N5 O3 Re S2, 2(C H Cl3), 1[C6H14]'
_chemical_formula_sum            'C47 H40 B Cl7 F2 N5 O3 Re S2'
_chemical_formula_weight         1270.12
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 '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                   10.6474(3)
_cell_length_b                   13.6874(6)
_cell_length_c                   18.0722(7)
_cell_angle_alpha                74.614(4)
_cell_angle_beta                 83.007(3)
_cell_angle_gamma                73.867(3)
_cell_volume                     2436.08(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22875
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1360
_cell_measurement_theta_min      1.6130
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66595
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.80   10.00  31.11 -18.16 -31.50    --   200
  2  ω    -76.17   6.63   1.80   10.00    --  -18.16  89.85 120.33   46
  3  ω   -122.88  22.92   1.80   10.00    --  -18.16 -59.25  71.08   81
  4  ω    -76.17   6.63   1.80   10.00    --  -18.16  89.85 -32.66   46
  5  ω   -122.88  22.92   1.80   10.00    --  -18.16 -59.25-135.92   81
  6  ω    -76.17   6.63   1.80   10.00    --  -18.16  89.85-137.66   46
  7  φ    -10.27 349.73   1.80   10.00  72.69 -18.16  31.50    --   200
  8  ω    -76.17   6.63   1.80   10.00    --  -18.16  89.85  18.34   46
  9  ω    -76.17   6.63   1.80   10.00    --  -18.16  89.85 171.34   46
 10  ω   -122.88  22.92   1.80   10.00    --  -18.16 -59.25  20.08   81
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145313000
_diffrn_orient_matrix_UB_12      0.0481528000
_diffrn_orient_matrix_UB_13      -0.0195888000
_diffrn_orient_matrix_UB_21      -0.0091304000
_diffrn_orient_matrix_UB_22      -0.0089611000
_diffrn_orient_matrix_UB_23      -0.0356357000
_diffrn_orient_matrix_UB_31      -0.0672876000
_diffrn_orient_matrix_UB_32      0.0263405000
_diffrn_orient_matrix_UB_33      0.0027871000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7865
_reflns_number_total             8552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+2.9983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00L(0.031) H01M(0.041) H01P(0.044) H01K(0.04) H01J(0.038)
 H018(0.041) H01H(0.04) H01F(0.038) H017(0.031) H00R(0.031) H012(0.033)
 H01A(0.036) H00Y(0.033) H00W(0.03) H015(0.034) H00T(0.034) H00V(0.032)
 H01O(0.046) H01R(0.051) H01I(0.046) H019(0.04) H01B(0.087) H01C(0.087)
 H01D(0.087) H01N(0.045) H01S(0.064)
 Fixed X: H00L(0.168311) H01M(0.474188) H01P(0.694319) H01K(0.738284)
 H01J(0.409499) H018(0.20005) H01H(-0.006506) H01F(-0.135207) H017(-0.086351)
 H00R(0.153245) H012(0.04825) H01A(-0.149387) H00Y(-0.242934) H00W(0.349758)
 H015(0.38303) H00T(0.256674) H00V(0.078113) H01O(0.638517) H01R(0.784039)
 H01I(0.795975) H019(0.646316) H01B(0.855657) H01C(0.974114) H01D(0.931867)
 H01N(0.555017) H01S(0.55556)
 Fixed Y: H00L(0.729281) H01M(0.9235) H01P(0.944765) H01K(0.864888)
 H01J(0.667974) H018(0.634944) H01H(0.644394) H01F(0.624358) H017(0.633499)
 H00R(0.665839) H012(0.604229) H01A(0.559529) H00Y(0.570285) H00W(0.924989)
 H015(1.07959) H00T(1.168241) H00V(1.111563) H01O(0.896823) H01R(0.851732)
 H01I(0.546226) H019(0.59047) H01B(0.692389) H01C(0.696052) H01D(0.588922)
 H01N(0.486029) H01S(0.141696)
 Fixed Z: H00L(0.74386) H01M(0.645888) H01P(0.665244) H01K(0.805034)
 H01J(1.028498) H018(1.008984) H01H(0.948064) H01F(0.847618) H017(0.694728)
 H00R(0.347813) H012(0.269522) H01A(0.31227) H00Y(0.434161) H00W(0.469127)
 H015(0.482964) H00T(0.571376) H00V(0.641262) H01O(0.942294) H01R(1.040301)
 H01I(1.071803) H019(0.97648) H01B(1.172254) H01C(1.108792) H01D(1.144279)
 H01N(0.720807) H01S(0.719561)
;
_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
Re1 Re 0.26993(2) 0.70401(2) 0.49431(2) 0.02114(8) Uani 1 1 d . . . . .
Cl1 Cl 0.22385(12) 0.83950(10) 0.37045(8) 0.0335(3) Uani 1 1 d . . . . .
S1 S -0.15030(10) 0.64539(9) 0.55441(7) 0.0238(3) Uani 1 1 d . . . . .
S2 S -0.00289(11) 0.91657(9) 0.64650(7) 0.0263(3) Uani 1 1 d . . . . .
F1 F 0.3285(3) 0.7693(3) 0.71514(17) 0.0448(8) Uani 1 1 d . . . . .
F2 F 0.2287(3) 0.9106(3) 0.7633(2) 0.0511(9) Uani 1 1 d . . . . .
O1 O 0.5477(3) 0.7306(3) 0.4927(2) 0.0418(10) Uani 1 1 d . . . . .
O2 O 0.3221(3) 0.5582(3) 0.6493(2) 0.0369(9) Uani 1 1 d . . . . .
O3 O 0.3931(3) 0.5188(3) 0.4199(2) 0.0356(9) Uani 1 1 d . . . . .
N1 N 0.4647(4) 0.8524(3) 0.7599(2) 0.0299(9) Uani 1 1 d . . . . .
N2 N 0.3257(4) 0.7523(3) 0.8540(2) 0.0262(9) Uani 1 1 d . . . . .
N3 N 0.1125(4) 0.7067(3) 0.7799(2) 0.0255(9) Uani 1 1 d . . . . .
H00L H 0.168311 0.729281 0.743860 0.031 Uiso 1 1 calc R U . . .
N4 N 0.1660(3) 0.8277(3) 0.5534(2) 0.0200(8) Uani 1 1 d . . . . .
N5 N 0.0685(3) 0.6873(3) 0.4934(2) 0.0209(8) Uani 1 1 d . . . . .
C1 C 0.5156(5) 0.9007(4) 0.6934(3) 0.0343(12) Uani 1 1 d . . . . .
H01M H 0.474188 0.923500 0.645888 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6387(5) 0.9129(4) 0.7035(3) 0.0370(13) Uani 1 1 d . . . . .
H01P H 0.694319 0.944765 0.665244 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6624(5) 0.8689(4) 0.7805(3) 0.0329(12) Uani 1 1 d . . . . .
H01K H 0.738284 0.864888 0.805034 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5539(5) 0.8313(4) 0.8160(3) 0.0292(11) Uani 1 1 d . . . . .
C5 C 0.5277(4) 0.7755(4) 0.8910(3) 0.0271(11) Uani 1 1 d . . . . .
C6 C 0.4153(4) 0.7396(4) 0.9088(3) 0.0280(11) Uani 1 1 d . . . . .
C7 C 0.3683(5) 0.6868(4) 0.9811(3) 0.0319(11) Uani 1 1 d . . . . .
H01J H 0.409499 0.667974 1.028498 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2538(5) 0.6683(4) 0.9703(3) 0.0338(12) Uani 1 1 d . . . . .
H018 H 0.200050 0.634944 1.008984 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2287(4) 0.7073(4) 0.8912(3) 0.0270(10) Uani 1 1 d . . . . .
C10 C 0.1215(5) 0.6946(4) 0.8564(3) 0.0261(10) Uani 1 1 d . . . . .
C11 C 0.0139(5) 0.6588(4) 0.8943(3) 0.0332(12) Uani 1 1 d . . . . .
H01H H -0.006506 0.644394 0.948064 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0577(5) 0.6482(4) 0.8384(3) 0.0317(11) Uani 1 1 d . . . . .
H01F H -0.135207 0.624358 0.847618 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0045(4) 0.6788(4) 0.7665(3) 0.0251(10) Uani 1 1 d . . . . .
C14 C -0.0280(4) 0.6755(4) 0.6932(3) 0.0260(10) Uani 1 1 d . . . . .
H017 H -0.086351 0.633499 0.694728 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0109(4) 0.7225(3) 0.6217(3) 0.0201(9) Uani 1 1 d . . . . .
C16 C -0.0117(4) 0.6880(3) 0.5553(3) 0.0216(10) Uani 1 1 d . . . . .
C17 C 0.0189(4) 0.6538(3) 0.4385(3) 0.0220(10) Uani 1 1 d . . . . .
C18 C 0.0738(4) 0.6464(4) 0.3656(3) 0.0260(10) Uani 1 1 d . . . . .
H00R H 0.153245 0.665839 0.347813 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0109(5) 0.6104(4) 0.3191(3) 0.0273(10) Uani 1 1 d . . . . .
H012 H 0.048250 0.604229 0.269522 0.033 Uiso 1 1 calc R U . . .
C20 C -0.1072(5) 0.5830(4) 0.3450(3) 0.0301(11) Uani 1 1 d . . . . .
H01A H -0.149387 0.559529 0.312270 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1633(4) 0.5895(4) 0.4168(3) 0.0274(11) Uani 1 1 d . . . . .
H00Y H -0.242934 0.570285 0.434161 0.033 Uiso 1 1 calc R U . . .
C22 C -0.0998(4) 0.6252(4) 0.4634(3) 0.0227(10) Uani 1 1 d . . . . .
C23 C 0.0684(4) 0.8134(3) 0.6038(3) 0.0226(10) Uani 1 1 d . . . . .
C24 C 0.1938(4) 0.9236(4) 0.5488(3) 0.0255(10) Uani 1 1 d . . . . .
C25 C 0.2958(4) 0.9615(4) 0.5043(3) 0.0252(10) Uani 1 1 d . . . . .
H00W H 0.349758 0.924989 0.469127 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3150(5) 1.0526(4) 0.5131(3) 0.0284(11) Uani 1 1 d . . . . .
H015 H 0.383030 1.079590 0.482964 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2375(5) 1.1073(4) 0.5651(3) 0.0281(11) Uani 1 1 d . . . . .
H00T H 0.256674 1.168241 0.571376 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1333(5) 1.0736(4) 0.6074(3) 0.0270(11) Uani 1 1 d . . . . .
H00V H 0.078113 1.111563 0.641262 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1132(4) 0.9811(3) 0.5978(3) 0.0226(10) Uani 1 1 d . . . . .
C30 C 0.6249(5) 0.7486(4) 0.9506(3) 0.0301(11) Uani 1 1 d . . . . .
C31 C 0.6687(5) 0.8256(5) 0.9691(3) 0.0381(13) Uani 1 1 d . . . . .
H01O H 0.638517 0.896823 0.942294 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7568(5) 0.7983(5) 1.0271(3) 0.0428(14) Uani 1 1 d . . . . .
H01R H 0.784039 0.851732 1.040301 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8052(5) 0.6944(5) 1.0656(3) 0.0395(13) Uani 1 1 d . . . . .
C34 C 0.7634(5) 0.6177(5) 1.0461(3) 0.0380(13) Uani 1 1 d . . . . .
H01I H 0.795975 0.546226 1.071803 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6740(5) 0.6440(4) 0.9891(3) 0.0331(12) Uani 1 1 d . . . . .
H019 H 0.646316 0.590470 0.976480 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9000(6) 0.6654(6) 1.1282(4) 0.0580(18) Uani 1 1 d . . . . .
H01B H 0.855657 0.692389 1.172254 0.087 Uiso 1 1 calc R U . . .
H01C H 0.974114 0.696052 1.108792 0.087 Uiso 1 1 calc R U . . .
H01D H 0.931867 0.588922 1.144279 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3479(4) 0.5892(4) 0.4460(3) 0.0271(11) Uani 1 1 d . . . . .
C38 C 0.3029(4) 0.6059(4) 0.5964(3) 0.0224(10) Uani 1 1 d . U . . .
C39 C 0.4417(5) 0.7222(3) 0.4939(3) 0.0260(11) Uani 1 1 d . . . . .
B1 B 0.3336(6) 0.8216(5) 0.7705(4) 0.0346(14) Uani 1 1 d . . . . .
Cl00 Cl 0.64968(17) 0.60089(14) 0.74903(12) 0.0678(5) Uani 1 1 d . . . . .
Cl4 Cl 0.70527(15) 0.37477(13) 0.80517(10) 0.0591(4) Uani 1 1 d . . . . .
Cl5 Cl 0.45072(14) 0.50399(12) 0.83553(9) 0.0510(4) Uani 1 1 d . . . . .
C01N C 0.5852(5) 0.4911(4) 0.7696(3) 0.0375(13) Uani 1 1 d . . . . .
H01N H 0.555017 0.486029 0.720807 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3520(2) 0.11938(16) 0.75831(16) 0.0893(7) Uani 1 1 d . . . . .
Cl3 Cl 0.43869(16) 0.30925(13) 0.71691(11) 0.0578(4) Uani 1 1 d . . . . .
Cl6 Cl 0.5466(2) 0.14186(17) 0.84574(13) 0.0796(6) Uani 1 1 d . . . . .
C01S C 0.4848(6) 0.1730(5) 0.7546(4) 0.0531(16) Uani 1 1 d . . . . .
H01S H 0.555560 0.141696 0.719561 0.064 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
Re1 Cl1 2.4998(14) . ?
Re1 N4 2.205(4) . ?
Re1 N5 2.222(4) . ?
Re1 C37 1.935(5) . ?
Re1 C38 1.977(5) . ?
Re1 C39 1.912(5) . ?
S1 C16 1.734(4) . ?
S1 C22 1.735(5) . ?
S2 C23 1.734(4) . ?
S2 C29 1.735(5) . ?
F1 B1 1.389(7) . ?
F2 B1 1.394(7) . ?
O1 C39 1.163(6) . ?
O2 C38 1.012(6) . ?
O3 C37 1.145(6) . ?
N1 C1 1.339(6) . ?
N1 C4 1.393(6) . ?
N1 B1 1.544(7) . ?
N2 C6 1.404(6) . ?
N2 C9 1.365(6) . ?
N2 B1 1.562(7) . ?
N3 H00L 0.8800 . ?
N3 C10 1.359(6) . ?
N3 C13 1.374(6) . ?
N4 C23 1.317(6) . ?
N4 C24 1.404(6) . ?
N5 C16 1.321(6) . ?
N5 C17 1.407(6) . ?
C1 H01M 0.9500 . ?
C1 C2 1.405(7) . ?
C2 H01P 0.9500 . ?
C3 C2 1.386(7) . ?
C3 H01K 0.9500 . ?
C4 C3 1.409(7) . ?
C5 C4 1.405(7) . ?
C5 C6 1.387(7) . ?
C6 C7 1.422(7) . ?
C7 H01J 0.9500 . ?
C8 C7 1.358(7) . ?
C8 H018 0.9500 . ?
C9 C8 1.417(7) . ?
C9 C10 1.440(7) . ?
C10 C11 1.401(7) . ?
C11 H01H 0.9500 . ?
C12 C11 1.396(7) . ?
C12 H01F 0.9500 . ?
C13 C12 1.400(7) . ?
C13 C14 1.424(7) . ?
C14 H017 0.9500 . ?
C15 C14 1.354(7) . ?
C15 C16 1.469(6) . ?
C17 C18 1.391(7) . ?
C17 C22 1.413(6) . ?
C18 H00R 0.9500 . ?
C18 C19 1.393(6) . ?
C19 H012 0.9500 . ?
C19 C20 1.402(7) . ?
C20 H01A 0.9500 . ?
C21 C20 1.375(7) . ?
C21 H00Y 0.9500 . ?
C22 C21 1.395(6) . ?
C23 C15 1.480(6) . ?
C25 C24 1.404(7) . ?
C25 H00W 0.9500 . ?
C25 C26 1.371(7) . ?
C26 H015 0.9500 . ?
C27 C26 1.402(7) . ?
C27 H00T 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H00V 0.9500 . ?
C29 C24 1.397(7) . ?
C29 C28 1.398(6) . ?
C30 C5 1.489(7) . ?
C30 C31 1.392(7) . ?
C31 H01O 0.9500 . ?
C31 C32 1.398(8) . ?
C32 H01R 0.9500 . ?
C33 C32 1.389(8) . ?
C33 C36 1.508(7) . ?
C34 C33 1.385(8) . ?
C34 H01I 0.9500 . ?
C35 C30 1.396(7) . ?
C35 C34 1.395(7) . ?
C35 H019 0.9500 . ?
C36 H01B 0.9800 . ?
C36 H01C 0.9800 . ?
C36 H01D 0.9800 . ?
Cl00 C01N 1.755(6) . ?
Cl4 C01N 1.763(6) . ?
Cl5 C01N 1.749(5) . ?
C01N H01N 1.0000 . ?
Cl2 C01S 1.752(6) . ?
Cl3 C01S 1.755(7) . ?
Cl6 C01S 1.750(7) . ?
C01S H01S 1.0000 . ?

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
N4 Re1 Cl1 87.41(10) . . ?
N4 Re1 N5 81.98(13) . . ?
N5 Re1 Cl1 86.88(10) . . ?
C37 Re1 Cl1 94.69(15) . . ?
C37 Re1 N4 174.61(16) . . ?
C37 Re1 N5 93.16(16) . . ?
C37 Re1 C38 89.72(19) . . ?
C38 Re1 Cl1 175.50(13) . . ?
C38 Re1 N4 88.27(16) . . ?
C38 Re1 N5 93.74(17) . . ?
C39 Re1 Cl1 91.92(15) . . ?
C39 Re1 N4 97.09(16) . . ?
C39 Re1 N5 178.51(16) . . ?
C39 Re1 C37 87.81(19) . . ?
C39 Re1 C38 87.4(2) . . ?
C16 S1 C22 89.4(2) . . ?
C23 S2 C29 89.5(2) . . ?
C1 N1 C4 107.7(4) . . ?
C1 N1 B1 125.4(4) . . ?
C4 N1 B1 126.8(4) . . ?
C6 N2 B1 122.5(4) . . ?
C9 N2 C6 107.2(4) . . ?
C9 N2 B1 129.7(4) . . ?
C10 N3 H00L 124.6 . . ?
C10 N3 C13 110.9(4) . . ?
C13 N3 H00L 124.6 . . ?
C23 N4 Re1 120.2(3) . . ?
C23 N4 C24 111.2(4) . . ?
C24 N4 Re1 128.5(3) . . ?
C16 N5 Re1 120.8(3) . . ?
C16 N5 C17 110.9(4) . . ?
C17 N5 Re1 127.0(3) . . ?
N1 C1 H01M 124.6 . . ?
N1 C1 C2 110.7(4) . . ?
C2 C1 H01M 124.6 . . ?
C1 C2 H01P 127.0 . . ?
C3 C2 C1 106.0(5) . . ?
C3 C2 H01P 127.0 . . ?
C2 C3 H01K 126.0 . . ?
C2 C3 C4 107.9(4) . . ?
C4 C3 H01K 126.0 . . ?
N1 C4 C3 107.7(4) . . ?
N1 C4 C5 119.5(4) . . ?
C5 C4 C3 132.7(5) . . ?
C4 C5 C30 119.9(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C30 119.5(4) . . ?
N2 C6 C7 108.0(4) . . ?
C5 C6 N2 123.0(5) . . ?
C5 C6 C7 129.0(4) . . ?
C6 C7 H01J 126.2 . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H01J 126.2 . . ?
C7 C8 H018 126.0 . . ?
C7 C8 C9 108.0(5) . . ?
C9 C8 H018 126.0 . . ?
N2 C9 C8 109.2(4) . . ?
N2 C9 C10 126.3(5) . . ?
C8 C9 C10 124.4(5) . . ?
N3 C10 C9 125.6(4) . . ?
N3 C10 C11 107.2(4) . . ?
C11 C10 C9 127.0(5) . . ?
C10 C11 H01H 126.3 . . ?
C12 C11 C10 107.4(5) . . ?
C12 C11 H01H 126.3 . . ?
C11 C12 H01F 125.9 . . ?
C11 C12 C13 108.1(4) . . ?
C13 C12 H01F 125.9 . . ?
N3 C13 C12 106.4(4) . . ?
N3 C13 C14 125.0(4) . . ?
C12 C13 C14 128.5(4) . . ?
C13 C14 H017 114.8 . . ?
C15 C14 C13 130.4(4) . . ?
C15 C14 H017 114.8 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 C23 124.4(4) . . ?
C16 C15 C23 115.8(4) . . ?
N5 C16 S1 115.8(3) . . ?
N5 C16 C15 123.8(4) . . ?
C15 C16 S1 120.3(3) . . ?
N5 C17 C22 113.4(4) . . ?
C18 C17 N5 127.3(4) . . ?
C18 C17 C22 119.3(4) . . ?
C17 C18 H00R 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C19 C18 H00R 120.4 . . ?
C18 C19 H012 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C20 C19 H012 119.8 . . ?
C19 C20 H01A 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H01A 119.3 . . ?
C20 C21 H00Y 121.0 . . ?
C20 C21 C22 118.0(4) . . ?
C22 C21 H00Y 121.0 . . ?
C17 C22 S1 110.4(3) . . ?
C21 C22 S1 128.0(4) . . ?
C21 C22 C17 121.6(4) . . ?
N4 C23 S2 115.1(3) . . ?
N4 C23 C15 125.8(4) . . ?
C15 C23 S2 118.9(3) . . ?
N4 C24 C25 126.6(4) . . ?
C29 C24 N4 113.7(4) . . ?
C29 C24 C25 119.6(4) . . ?
C24 C25 H00W 121.0 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 H00W 121.0 . . ?
C25 C26 H015 119.0 . . ?
C25 C26 C27 122.1(5) . . ?
C27 C26 H015 119.0 . . ?
C26 C27 H00T 119.5 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H00T 119.5 . . ?
C27 C28 H00V 121.6 . . ?
C27 C28 C29 116.9(4) . . ?
C29 C28 H00V 121.6 . . ?
C24 C29 S2 110.2(3) . . ?
C24 C29 C28 122.5(4) . . ?
C28 C29 S2 127.2(4) . . ?
C31 C30 C5 121.4(5) . . ?
C31 C30 C35 118.8(5) . . ?
C35 C30 C5 119.8(5) . . ?
C30 C31 H01O 119.9 . . ?
C30 C31 C32 120.2(5) . . ?
C32 C31 H01O 119.9 . . ?
C31 C32 H01R 119.5 . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H01R 119.5 . . ?
C32 C33 C36 120.8(6) . . ?
C34 C33 C32 118.7(5) . . ?
C34 C33 C36 120.5(6) . . ?
C33 C34 H01I 119.6 . . ?
C33 C34 C35 120.8(5) . . ?
C35 C34 H01I 119.6 . . ?
C30 C35 H019 119.8 . . ?
C34 C35 C30 120.5(5) . . ?
C34 C35 H019 119.8 . . ?
C33 C36 H01B 109.5 . . ?
C33 C36 H01C 109.5 . . ?
C33 C36 H01D 109.5 . . ?
H01B C36 H01C 109.5 . . ?
H01B C36 H01D 109.5 . . ?
H01C C36 H01D 109.5 . . ?
O3 C37 Re1 177.5(4) . . ?
O2 C38 Re1 177.1(4) . . ?
O1 C39 Re1 177.8(4) . . ?
F1 B1 F2 109.3(4) . . ?
F1 B1 N1 109.5(5) . . ?
F1 B1 N2 112.4(5) . . ?
F2 B1 N1 110.5(5) . . ?
F2 B1 N2 108.1(4) . . ?
N1 B1 N2 107.1(4) . . ?
Cl00 C01N Cl4 111.1(3) . . ?
Cl00 C01N H01N 108.2 . . ?
Cl4 C01N H01N 108.2 . . ?
Cl5 C01N Cl00 111.1(3) . . ?
Cl5 C01N Cl4 109.9(3) . . ?
Cl5 C01N H01N 108.2 . . ?
Cl2 C01S Cl3 110.4(4) . . ?
Cl2 C01S H01S 108.2 . . ?
Cl3 C01S H01S 108.2 . . ?
Cl6 C01S Cl2 110.6(4) . . ?
Cl6 C01S Cl3 111.0(4) . . ?
Cl6 C01S H01S 108.2 . . ?

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
Re1 N4 C23 S2 179.28(19) . . . . ?
Re1 N4 C23 C15 -5.4(6) . . . . ?
Re1 N4 C24 C25 0.3(7) . . . . ?
Re1 N4 C24 C29 -176.0(3) . . . . ?
Re1 N5 C16 S1 -166.06(19) . . . . ?
Re1 N5 C16 C15 14.2(6) . . . . ?
Re1 N5 C17 C18 -15.5(6) . . . . ?
Re1 N5 C17 C22 164.4(3) . . . . ?
S1 C22 C21 C20 177.6(4) . . . . ?
S2 C23 C15 C14 -44.4(6) . . . . ?
S2 C23 C15 C16 131.4(4) . . . . ?
S2 C29 C24 N4 -2.8(5) . . . . ?
S2 C29 C24 C25 -179.4(4) . . . . ?
S2 C29 C28 C27 176.3(4) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
N1 C4 C3 C2 0.2(6) . . . . ?
N2 C6 C7 C8 -0.1(6) . . . . ?
N2 C9 C8 C7 -1.6(6) . . . . ?
N2 C9 C10 N3 13.4(8) . . . . ?
N2 C9 C10 C11 -172.8(5) . . . . ?
N3 C10 C11 C12 1.0(6) . . . . ?
N3 C13 C12 C11 0.3(5) . . . . ?
N3 C13 C14 C15 -20.2(8) . . . . ?
N4 C23 C15 C14 140.5(5) . . . . ?
N4 C23 C15 C16 -43.7(6) . . . . ?
N5 C17 C18 C19 179.4(4) . . . . ?
N5 C17 C22 S1 2.1(5) . . . . ?
N5 C17 C22 C21 -179.7(4) . . . . ?
C1 N1 C4 C3 -0.1(6) . . . . ?
C1 N1 C4 C5 -176.6(5) . . . . ?
C1 N1 B1 F1 49.0(7) . . . . ?
C1 N1 B1 F2 -71.3(7) . . . . ?
C1 N1 B1 N2 171.2(5) . . . . ?
C4 N1 C1 C2 -0.1(6) . . . . ?
C4 N1 B1 F1 -127.8(5) . . . . ?
C4 N1 B1 F2 111.9(5) . . . . ?
C4 N1 B1 N2 -5.6(7) . . . . ?
C4 C3 C2 C1 -0.3(6) . . . . ?
C4 C5 C6 N2 2.8(7) . . . . ?
C4 C5 C6 C7 -176.6(5) . . . . ?
C5 C4 C3 C2 176.1(5) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C5 C30 C31 C32 177.9(5) . . . . ?
C6 N2 C9 C8 1.5(5) . . . . ?
C6 N2 C9 C10 -174.7(4) . . . . ?
C6 N2 B1 F1 129.7(4) . . . . ?
C6 N2 B1 F2 -109.6(5) . . . . ?
C6 N2 B1 N1 9.4(7) . . . . ?
C6 C5 C4 N1 1.4(7) . . . . ?
C6 C5 C4 C3 -174.1(5) . . . . ?
C8 C9 C10 N3 -162.4(5) . . . . ?
C8 C9 C10 C11 11.5(8) . . . . ?
C9 N2 C6 C5 179.5(4) . . . . ?
C9 N2 C6 C7 -0.9(5) . . . . ?
C9 N2 B1 F1 -60.9(7) . . . . ?
C9 N2 B1 F2 59.8(7) . . . . ?
C9 N2 B1 N1 178.9(4) . . . . ?
C9 C8 C7 C6 1.0(6) . . . . ?
C9 C10 C11 C12 -173.7(5) . . . . ?
C10 N3 C13 C12 0.3(5) . . . . ?
C10 N3 C13 C14 -175.5(4) . . . . ?
C10 C9 C8 C7 174.8(4) . . . . ?
C12 C13 C14 C15 164.9(5) . . . . ?
C13 N3 C10 C9 174.0(4) . . . . ?
C13 N3 C10 C11 -0.9(5) . . . . ?
C13 C12 C11 C10 -0.8(6) . . . . ?
C14 C13 C12 C11 175.9(5) . . . . ?
C14 C15 C16 S1 34.2(5) . . . . ?
C14 C15 C16 N5 -146.1(4) . . . . ?
C16 S1 C22 C17 -0.9(3) . . . . ?
C16 S1 C22 C21 -179.0(4) . . . . ?
C16 N5 C17 C18 177.6(4) . . . . ?
C16 N5 C17 C22 -2.5(5) . . . . ?
C16 C15 C14 C13 165.8(4) . . . . ?
C17 N5 C16 S1 1.8(5) . . . . ?
C17 N5 C16 C15 -178.0(4) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C17 C22 C21 C20 -0.2(7) . . . . ?
C18 C17 C22 S1 -178.0(3) . . . . ?
C18 C17 C22 C21 0.2(7) . . . . ?
C18 C19 C20 C21 -0.9(7) . . . . ?
C22 S1 C16 N5 -0.5(4) . . . . ?
C22 S1 C16 C15 179.3(4) . . . . ?
C22 C17 C18 C19 -0.5(7) . . . . ?
C22 C21 C20 C19 0.6(7) . . . . ?
C23 S2 C29 C24 3.5(4) . . . . ?
C23 S2 C29 C28 -172.6(4) . . . . ?
C23 N4 C24 C25 176.3(5) . . . . ?
C23 N4 C24 C29 0.0(6) . . . . ?
C23 C15 C14 C13 -18.5(7) . . . . ?
C23 C15 C16 S1 -141.8(3) . . . . ?
C23 C15 C16 N5 37.9(6) . . . . ?
C24 N4 C23 S2 2.9(5) . . . . ?
C24 N4 C23 C15 178.2(4) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C24 C29 C28 C27 0.6(7) . . . . ?
C26 C25 C24 N4 -173.8(4) . . . . ?
C26 C25 C24 C29 2.4(7) . . . . ?
C26 C27 C28 C29 2.5(7) . . . . ?
C28 C27 C26 C25 -3.2(7) . . . . ?
C28 C29 C24 N4 173.6(4) . . . . ?
C28 C29 C24 C25 -3.0(7) . . . . ?
C29 S2 C23 N4 -3.8(4) . . . . ?
C29 S2 C23 C15 -179.5(4) . . . . ?
C30 C5 C4 N1 177.4(4) . . . . ?
C30 C5 C4 C3 2.0(9) . . . . ?
C30 C5 C6 N2 -173.2(4) . . . . ?
C30 C5 C6 C7 7.3(8) . . . . ?
C30 C31 C32 C33 1.8(9) . . . . ?
C30 C35 C34 C33 0.1(8) . . . . ?
C31 C30 C5 C4 56.6(7) . . . . ?
C31 C30 C5 C6 -127.3(5) . . . . ?
C34 C33 C32 C31 -0.6(8) . . . . ?
C34 C35 C30 C5 -178.8(5) . . . . ?
C34 C35 C30 C31 1.1(8) . . . . ?
C35 C30 C5 C4 -123.4(5) . . . . ?
C35 C30 C5 C6 52.7(7) . . . . ?
C35 C30 C31 C32 -2.1(8) . . . . ?
C35 C34 C33 C32 -0.3(8) . . . . ?
C35 C34 C33 C36 178.9(5) . . . . ?
C36 C33 C32 C31 -179.9(6) . . . . ?
B1 N1 C1 C2 -177.4(5) . . . . ?
B1 N1 C4 C3 177.2(5) . . . . ?
B1 N1 C4 C5 0.7(8) . . . . ?
B1 N2 C6 C5 -9.0(7) . . . . ?
B1 N2 C6 C7 170.6(4) . . . . ?
B1 N2 C9 C8 -169.1(5) . . . . ?
B1 N2 C9 C10 14.6(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.036 0.000 0.000 316.4 107.1 '2 C6H14'

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.777
_oxdiff_exptl_absorpt_empirical_full_min 0.408
