# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_tb_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2153541'
loop_
_audit_author_name
_audit_author_address
'Subhadeep Paul'
;Indian Institute of Science
India
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 B F2 N5, 2(C H Cl3)'
_chemical_formula_sum            'C44 H34 B Cl6 F2 N5'
_chemical_formula_weight         894.27
_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'

_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                   11.218(7)
_cell_length_b                   14.339(8)
_cell_length_c                   15.150(9)
_cell_angle_alpha                67.92(3)
_cell_angle_beta                 75.53(2)
_cell_angle_gamma                82.16(3)
_cell_volume                     2184(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8354.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of Chloroform and ethanol  by slow evaporation'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87538
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.740
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5092
_reflns_number_total             10058
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1397P)²+2.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.3057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-Cl3 \\sim C43-Cl4 \\sim C43-Cl5
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C43 \\sim Cl3 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C43, Cl3, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(Cl5A)=1-FVAR(2)
 Sof(Cl5)=FVAR(2)
 Sof(Cl4A)=1-FVAR(3)
 Sof(Cl4)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C42(H42), C43(H43)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C26(H26), C9(H9), C28(H28), C29(H29), C39(H39), C25(H25),
 C10(H10), C34(H34), C17(H17), C21(H21), C4(H4), C20(H20), C18(H18), C11(H11),
 C12(H12), C3(H3), C2(H2), C1(H1)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C)
;
_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
F1 F -0.1881(2) 0.3952(2) 0.7979(2) 0.0842(8) Uani 1 1 d . . . . .
F2 F -0.1814(2) 0.2256(2) 0.84420(17) 0.0787(8) Uani 1 1 d . . . . .
Cl00 Cl 0.7478(3) 0.10085(17) 0.5625(2) 0.1961(13) Uani 1 1 d . . . . .
N4 N 0.0060(2) 0.3039(2) 0.81418(19) 0.0460(7) Uani 1 1 d . . . . .
N5 N -0.0909(2) 0.3206(2) 0.6791(2) 0.0471(7) Uani 1 1 d . . . . .
N2 N 1.4253(2) 0.3330(2) -0.0051(2) 0.0482(7) Uani 1 1 d . . . . .
N3 N 1.3493(3) 0.5977(3) -0.1013(2) 0.0614(9) Uani 1 1 d . . . . .
C27 C 0.2535(3) 0.3336(3) 0.5858(2) 0.0413(7) Uani 1 1 d . . . . .
C30 C 0.1296(3) 0.3278(2) 0.6518(2) 0.0392(7) Uani 1 1 d . . . . .
C31 C 0.1215(3) 0.3133(3) 0.7494(2) 0.0417(7) Uani 1 1 d . . . . .
C7 C 1.3585(3) 0.4189(3) -0.0158(2) 0.0447(8) Uani 1 1 d . . . . .
C16 C 1.0644(3) 0.3412(3) 0.1747(2) 0.0435(8) Uani 1 1 d . . . . .
C24 C 0.4860(3) 0.3425(3) 0.4633(3) 0.0490(9) Uani 1 1 d . . . . .
C14 C 1.1899(3) 0.3381(3) 0.1130(2) 0.0431(8) Uani 1 1 d . . . . .
C00G C 0.0255(3) 0.3322(3) 0.6159(2) 0.0427(8) Uani 1 1 d . . . . .
C19 C 0.8277(3) 0.3457(3) 0.2907(3) 0.0494(9) Uani 1 1 d . . . . .
C8 C 1.4161(3) 0.5108(3) -0.0918(2) 0.0482(8) Uani 1 1 d . . . . .
C15 C 1.2611(3) 0.2495(3) 0.1254(2) 0.0463(8) Uani 1 1 d . . . . .
H15 H 1.231026 0.189974 0.173851 0.056 Uiso 1 1 calc R . . . .
C6 C 1.3778(3) 0.2487(3) 0.0656(3) 0.0483(8) Uani 1 1 d . . . . .
C13 C 1.2402(3) 0.4243(3) 0.0404(2) 0.0477(8) Uani 1 1 d . . . . .
H13 H 1.195328 0.485592 0.029154 0.057 Uiso 1 1 calc R . . . .
C5 C 1.4568(3) 0.1545(3) 0.0770(3) 0.0574(10) Uani 1 1 d . . . . .
C22 C 0.7062(3) 0.3483(3) 0.3506(3) 0.0529(9) Uani 1 1 d . . . . .
C23 C 0.6066(3) 0.3468(3) 0.4009(3) 0.0539(9) Uani 1 1 d . . . . .
C32 C 0.2122(3) 0.3039(3) 0.8033(3) 0.0530(9) Uani 1 1 d . . . . .
N1 N 1.4131(3) 0.0708(3) 0.1474(3) 0.0901(13) Uani 1 1 d . . . . .
C38 C -0.1735(3) 0.3213(3) 0.6286(3) 0.0579(10) Uani 1 1 d . . . . .
C40 C 0.0102(3) 0.3430(3) 0.5225(3) 0.0560(9) Uani 1 1 d . . . . .
C26 C 0.3191(3) 0.2472(3) 0.5806(3) 0.0593(10) Uani 1 1 d . . . . .
H26 H 0.285797 0.184950 0.618602 0.071 Uiso 1 1 calc R . . . .
C35 C 0.0239(4) 0.2886(3) 0.9029(3) 0.0589(10) Uani 1 1 d . . . . .
C9 C 1.5346(3) 0.5070(3) -0.1475(3) 0.0598(10) Uani 1 1 d . . . . .
H9 H 1.579313 0.445873 -0.139125 0.072 Uiso 1 1 calc R . . . .
C28 C 0.3040(3) 0.4252(3) 0.5285(3) 0.0593(10) Uani 1 1 d . . . . .
H28 H 0.260333 0.484606 0.530594 0.071 Uiso 1 1 calc R . . . .
C29 C 0.4195(3) 0.4289(3) 0.4677(3) 0.0602(10) Uani 1 1 d . . . . .
H29 H 0.452653 0.491147 0.429178 0.072 Uiso 1 1 calc R . . . .
C39 C -0.1139(4) 0.3342(3) 0.5328(3) 0.0657(11) Uani 1 1 d . . . . .
H39 H -0.151438 0.336495 0.483729 0.079 Uiso 1 1 calc R . . . .
C25 C 0.4345(3) 0.2515(3) 0.5194(3) 0.0650(11) Uani 1 1 d . . . . .
H25 H 0.477484 0.192244 0.516213 0.078 Uiso 1 1 calc R . . . .
C10 C 1.5837(4) 0.5938(4) -0.2141(3) 0.0728(13) Uani 1 1 d . . . . .
H10 H 1.662645 0.592598 -0.252231 0.087 Uiso 1 1 calc R . . . .
C34 C 0.1498(4) 0.2883(3) 0.8981(3) 0.0644(11) Uani 1 1 d . . . . .
H34 H 0.185556 0.279204 0.950070 0.077 Uiso 1 1 calc R . . . .
C17 C 1.0011(4) 0.2552(3) 0.2278(3) 0.0702(12) Uani 1 1 d . . . . .
H17 H 1.037482 0.193846 0.225001 0.084 Uiso 1 1 calc R . . . .
C21 C 1.0058(4) 0.4296(3) 0.1797(4) 0.0769(14) Uani 1 1 d . . . . .
H21 H 1.045385 0.489586 0.143481 0.092 Uiso 1 1 calc R . . . .
C4 C 1.5710(4) 0.1554(4) 0.0154(4) 0.0758(13) Uani 1 1 d . . . . .
H4 H 1.600123 0.215192 -0.033061 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8888(4) 0.4325(3) 0.2372(4) 0.0825(15) Uani 1 1 d . . . . .
H20 H 0.851633 0.493893 0.239439 0.099 Uiso 1 1 calc R . . . .
C33 C 0.3496(4) 0.3136(4) 0.7684(3) 0.0738(12) Uani 1 1 d . . . . .
H33A H 0.383377 0.266642 0.736154 0.111 Uiso 1 1 calc GR . . . .
H33B H 0.386318 0.299582 0.823202 0.111 Uiso 1 1 calc GR . . . .
H33C H 0.366761 0.380950 0.723626 0.111 Uiso 1 1 calc GR . . . .
C18 C 0.8845(4) 0.2574(3) 0.2854(3) 0.0731(13) Uani 1 1 d . . . . .
H18 H 0.844405 0.197570 0.320904 0.088 Uiso 1 1 calc R . . . .
C11 C 1.5175(5) 0.6822(4) -0.2250(3) 0.0745(13) Uani 1 1 d . . . . .
H11 H 1.550188 0.742288 -0.270505 0.089 Uiso 1 1 calc R . . . .
C12 C 1.4005(5) 0.6816(4) -0.1672(3) 0.0724(12) Uani 1 1 d . . . . .
H12 H 1.355574 0.742605 -0.174642 0.087 Uiso 1 1 calc R . . . .
C41 C 0.1050(4) 0.3617(5) 0.4282(3) 0.0845(15) Uani 1 1 d . . . . .
H41A H 0.141418 0.424930 0.410185 0.127 Uiso 1 1 calc GR . . . .
H41B H 0.066056 0.363779 0.377787 0.127 Uiso 1 1 calc GR . . . .
H41C H 0.167855 0.308486 0.436625 0.127 Uiso 1 1 calc GR . . . .
B1 B -0.1184(4) 0.3114(3) 0.7852(3) 0.0530(10) Uani 1 1 d . . . . .
C37 C -0.3086(4) 0.3091(4) 0.6738(4) 0.0856(15) Uani 1 1 d . . . . .
H37A H -0.320828 0.242600 0.721762 0.128 Uiso 1 1 calc GR . . . .
H37B H -0.352860 0.318938 0.624090 0.128 Uiso 1 1 calc GR . . . .
H37C H -0.338286 0.358052 0.704368 0.128 Uiso 1 1 calc GR . . . .
C36 C -0.0795(5) 0.2746(4) 0.9898(3) 0.0842(14) Uani 1 1 d . . . . .
H36A H -0.145707 0.322759 0.972141 0.126 Uiso 1 1 calc GR . . . .
H36B H -0.051208 0.284219 1.040421 0.126 Uiso 1 1 calc GR . . . .
H36C H -0.108066 0.207644 1.012792 0.126 Uiso 1 1 calc GR . . . .
C3 C 1.6409(5) 0.0673(4) 0.0264(4) 0.0981(18) Uani 1 1 d . . . . .
H3 H 1.717810 0.066680 -0.014541 0.118 Uiso 1 1 calc R . . . .
C2 C 1.5971(5) -0.0185(4) 0.0972(5) 0.113(2) Uani 1 1 d . . . . .
H2 H 1.642668 -0.079326 0.106127 0.135 Uiso 1 1 calc R . . . .
C1 C 1.4840(5) -0.0132(4) 0.1553(6) 0.123(3) Uani 1 1 d . . . . .
H1 H 1.454130 -0.072638 0.204020 0.147 Uiso 1 1 calc R . . . .
C42 C 0.7101(10) -0.0201(5) 0.6149(6) 0.162(4) Uani 1 1 d . . . . .
H42 H 0.705515 -0.035455 0.684349 0.195 Uiso 1 1 calc R . . A -1
C43 C 0.9939(6) -0.0501(5) 0.2135(7) 0.147(3) Uani 1 1 d D U . . .
H43 H 1.014318 -0.122200 0.227864 0.176 Uiso 1 1 calc R . . B 1
Cl3 Cl 1.1216(3) 0.0177(3) 0.1624(3) 0.267(2) Uani 1 1 d D U . . .
Cl4 Cl 0.8612(10) -0.0158(9) 0.1759(9) 0.289(6) Uani 0.637(16) 1 d D U P C 1
Cl5 Cl 0.9127(8) -0.0267(7) 0.3167(8) 0.277(5) Uani 0.619(14) 1 d D U P C 1
Cl1 Cl 0.8169(7) -0.1052(3) 0.5870(3) 0.327(4) Uani 1 1 d . . . . .
Cl2 Cl 0.643(2) -0.0398(14) 0.5486(13) 0.303(9) Uani 0.412(19) 1 d . . P D 1
Cl2A Cl 0.5490(14) -0.0301(4) 0.6094(11) 0.233(7) Uani 0.588(19) 1 d . . P D -1
Cl5A Cl 1.001(2) -0.0582(8) 0.3129(12) 0.258(9) Uani 0.381(14) 1 d . . P C -1
Cl4A Cl 0.9505(16) -0.0386(8) 0.1101(16) 0.226(8) Uani 0.363(16) 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.391(5) . ?
F2 B1 1.380(5) . ?
Cl00 C42 1.678(8) . ?
N4 C31 1.405(4) . ?
N4 C35 1.340(5) . ?
N4 B1 1.543(5) . ?
N5 C00G 1.401(4) . ?
N5 C38 1.338(5) . ?
N5 B1 1.518(5) . ?
N2 C7 1.328(5) . ?
N2 C6 1.345(5) . ?
N3 C8 1.341(5) . ?
N3 C12 1.332(5) . ?
C27 C30 1.487(4) . ?
C27 C26 1.371(5) . ?
C27 C28 1.379(5) . ?
C30 C31 1.394(5) . ?
C30 C00G 1.391(5) . ?
C31 C32 1.419(5) . ?
C7 C8 1.483(5) . ?
C7 C13 1.397(4) . ?
C16 C14 1.488(4) . ?
C16 C17 1.370(5) . ?
C16 C21 1.367(6) . ?
C24 C23 1.439(5) . ?
C24 C29 1.371(5) . ?
C24 C25 1.373(5) . ?
C14 C15 1.380(5) . ?
C14 C13 1.383(5) . ?
C00G C40 1.417(5) . ?
C19 C22 1.440(5) . ?
C19 C20 1.368(6) . ?
C19 C18 1.360(6) . ?
C8 C9 1.391(5) . ?
C15 C6 1.396(4) . ?
C6 C5 1.488(5) . ?
C5 N1 1.325(5) . ?
C5 C4 1.382(5) . ?
C22 C23 1.182(5) . ?
C32 C34 1.380(6) . ?
C32 C33 1.508(5) . ?
N1 C1 1.333(7) . ?
C38 C39 1.391(6) . ?
C38 C37 1.503(5) . ?
C40 C39 1.379(5) . ?
C40 C41 1.508(6) . ?
C26 C25 1.385(5) . ?
C35 C34 1.395(6) . ?
C35 C36 1.490(6) . ?
C9 C10 1.355(6) . ?
C28 C29 1.384(5) . ?
C10 C11 1.354(7) . ?
C17 C18 1.382(5) . ?
C21 C20 1.387(5) . ?
C4 C3 1.369(7) . ?
C11 C12 1.383(7) . ?
C3 C2 1.346(8) . ?
C2 C1 1.362(7) . ?
C42 Cl1 1.685(9) . ?
C42 Cl2 1.520(16) . ?
C42 Cl2A 1.856(15) . ?
C43 Cl3 1.689(7) . ?
C43 Cl4 1.672(10) . ?
C43 Cl5 1.727(10) . ?
C43 Cl5A 1.487(15) . ?
C43 Cl4A 1.700(17) . ?
Cl5 Cl5A 1.030(17) . ?
Cl2 Cl2A 1.242(15) . ?

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
C31 N4 B1 124.6(3) . . ?
C35 N4 C31 108.2(3) . . ?
C35 N4 B1 127.2(3) . . ?
C00G N5 B1 125.9(3) . . ?
C38 N5 C00G 107.9(3) . . ?
C38 N5 B1 126.2(3) . . ?
C7 N2 C6 118.1(3) . . ?
C12 N3 C8 117.4(4) . . ?
C26 C27 C30 120.1(3) . . ?
C26 C27 C28 118.8(3) . . ?
C28 C27 C30 121.0(3) . . ?
C31 C30 C27 118.9(3) . . ?
C00G C30 C27 119.3(3) . . ?
C00G C30 C31 121.7(3) . . ?
N4 C31 C32 107.5(3) . . ?
C30 C31 N4 120.2(3) . . ?
C30 C31 C32 132.3(3) . . ?
N2 C7 C8 116.4(3) . . ?
N2 C7 C13 122.7(3) . . ?
C13 C7 C8 120.8(3) . . ?
C17 C16 C14 121.4(3) . . ?
C21 C16 C14 121.8(3) . . ?
C21 C16 C17 116.8(3) . . ?
C29 C24 C23 121.0(3) . . ?
C29 C24 C25 118.5(3) . . ?
C25 C24 C23 120.5(3) . . ?
C15 C14 C16 121.7(3) . . ?
C15 C14 C13 117.1(3) . . ?
C13 C14 C16 121.2(3) . . ?
N5 C00G C40 108.0(3) . . ?
C30 C00G N5 119.7(3) . . ?
C30 C00G C40 132.3(3) . . ?
C20 C19 C22 120.8(4) . . ?
C18 C19 C22 121.1(3) . . ?
C18 C19 C20 118.2(3) . . ?
N3 C8 C7 116.3(3) . . ?
N3 C8 C9 122.1(3) . . ?
C9 C8 C7 121.6(4) . . ?
C14 C15 C6 120.4(3) . . ?
N2 C6 C15 121.9(3) . . ?
N2 C6 C5 116.4(3) . . ?
C15 C6 C5 121.7(3) . . ?
C14 C13 C7 119.8(3) . . ?
N1 C5 C6 117.5(3) . . ?
N1 C5 C4 121.9(4) . . ?
C4 C5 C6 120.6(4) . . ?
C23 C22 C19 177.7(4) . . ?
C22 C23 C24 178.7(5) . . ?
C31 C32 C33 129.5(3) . . ?
C34 C32 C31 106.4(3) . . ?
C34 C32 C33 124.0(4) . . ?
C5 N1 C1 116.7(4) . . ?
N5 C38 C39 109.4(3) . . ?
N5 C38 C37 122.6(4) . . ?
C39 C38 C37 128.0(4) . . ?
C00G C40 C41 129.4(3) . . ?
C39 C40 C00G 105.9(3) . . ?
C39 C40 C41 124.7(4) . . ?
C27 C26 C25 120.7(3) . . ?
N4 C35 C34 109.3(3) . . ?
N4 C35 C36 122.6(4) . . ?
C34 C35 C36 128.0(4) . . ?
C10 C9 C8 119.0(4) . . ?
C27 C28 C29 120.1(3) . . ?
C24 C29 C28 121.2(3) . . ?
C40 C39 C38 108.8(4) . . ?
C24 C25 C26 120.6(3) . . ?
C11 C10 C9 119.7(4) . . ?
C32 C34 C35 108.5(4) . . ?
C16 C17 C18 121.8(4) . . ?
C16 C21 C20 121.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
C19 C20 C21 120.5(4) . . ?
C19 C18 C17 120.9(4) . . ?
C10 C11 C12 118.8(4) . . ?
N3 C12 C11 122.9(5) . . ?
F1 B1 N4 109.7(3) . . ?
F1 B1 N5 110.6(3) . . ?
F2 B1 F1 109.3(3) . . ?
F2 B1 N4 108.9(3) . . ?
F2 B1 N5 110.7(3) . . ?
N5 B1 N4 107.6(3) . . ?
C2 C3 C4 119.4(5) . . ?
C3 C2 C1 117.9(5) . . ?
N1 C1 C2 124.8(5) . . ?
Cl00 C42 Cl1 116.3(7) . . ?
Cl00 C42 Cl2A 109.6(4) . . ?
Cl1 C42 Cl2A 117.6(6) . . ?
Cl2 C42 Cl00 106.8(8) . . ?
Cl2 C42 Cl1 84.9(10) . . ?
Cl2 C42 Cl2A 41.7(7) . . ?
Cl3 C43 Cl5 110.8(5) . . ?
Cl3 C43 Cl4A 98.9(9) . . ?
Cl4 C43 Cl3 124.0(6) . . ?
Cl4 C43 Cl5 84.7(7) . . ?
Cl5A C43 Cl3 91.5(9) . . ?
Cl5A C43 Cl4 120.9(11) . . ?
Cl5A C43 Cl5 36.4(7) . . ?
Cl5A Cl5 C43 59.0(9) . . ?
Cl2A Cl2 C42 83.8(11) . . ?
Cl2 Cl2A C42 54.5(8) . . ?
Cl5 Cl5A C43 84.6(9) . . ?

_olex2_date_sample_completion    2019-04-10
_olex2_date_sample_data_collection 2019-04-09
_olex2_date_sample_submission    2019-03-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a hair in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
