# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_814_c-h
_database_code_depnum_ccdc_archive 'CCDC 2294690'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;Birla Institute of Technology and Science Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 B F2 I N2, C7 H7 O3 S, C H Cl3'
_chemical_formula_sum            'C38 H41 B Cl3 F2 I N2 O3 S'
_chemical_formula_weight         887.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H41 B Cl3 F2 I N2 O3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.40960(10)
_cell_length_b                   14.7442(2)
_cell_length_c                   17.5925(2)
_cell_angle_alpha                109.4650(10)
_cell_angle_beta                 94.5770(10)
_cell_angle_gamma                105.5260(10)
_cell_volume                     1947.03(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16490
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.2650
_cell_measurement_theta_min      5.1820
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    9.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.880
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  89.00   0.50    1.12    --    0.00  37.00-150.00   54
  2  ω    -48.00  24.00   0.50    1.12    --    0.00 -19.00-150.00  144
  3  ω    -70.00  18.00   0.50    1.12    --    0.00 -82.00-120.00  176
  4  ω    -18.00  50.00   0.50    1.12    --    0.00  37.00-150.00  136
  5  ω    -49.00  18.00   0.50    1.12    --    0.00 -37.00 -60.00  134
  6  ω     26.00  88.00   0.50    4.46    --  107.20 -45.00-150.00  124
  7  ω     36.00 132.00   0.50    4.46    --  107.20 -61.00  60.00  192
  8  ω    152.00 196.00   0.50    4.46    --  107.20  82.00   0.00   88
  9  ω     23.00 110.00   0.50    4.46    --  107.20 -61.00 -60.00  174
 10  ω     94.00 123.00   0.50    4.46    --  107.20 -82.00   0.00   58
 11  ω     80.00 197.00   0.50    4.46    --  107.20  15.00 150.00  234
 12  ω     21.00 100.00   0.50    4.46    --  107.20 -82.00  60.00  158
 13  ω     26.00 139.00   0.50    4.46    --  107.20 -82.00 -60.00  226
 14  ω     65.00 137.00   0.50    4.46    --  107.20 -82.00 150.00  144
 15  ω     18.00  56.00   0.50    4.46    --  107.20 -30.00-180.00   76
 16  ω     90.00 116.00   0.50    4.46    --  107.20 -82.00-150.00   52
 17  ω     79.00 104.00   0.50    4.46    --  107.20 -30.00-180.00   50
 18  ω     89.00 196.00   0.50    4.46    --  107.20  15.00-150.00  214
 19  ω     18.00 119.00   0.50    4.46    --  107.20 -30.00  30.00  202
 20  ω    100.00 125.00   0.50    4.46    --  107.20  61.00 -30.00   50
 21  ω    163.00 195.00   0.50    4.46    --  107.20  61.00 -30.00   64
 22  ω     63.00 128.00   0.50    4.46    --  107.20 -82.00  90.00  130
 23  ω     82.00 107.00   0.50    4.46    --  107.20  82.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1673500000
_diffrn_orient_matrix_UB_12      -0.0494912000
_diffrn_orient_matrix_UB_13      -0.0618370000
_diffrn_orient_matrix_UB_21      0.0954147000
_diffrn_orient_matrix_UB_22      0.0075175000
_diffrn_orient_matrix_UB_23      -0.0699913000
_diffrn_orient_matrix_UB_31      0.0183079000
_diffrn_orient_matrix_UB_32      -0.1054040000
_diffrn_orient_matrix_UB_33      -0.0145937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7912
_reflns_number_total             8171
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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         2.863
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.114
_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)+(0.0662P)²+3.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C28(H28), C25(H25), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C18(H18), C9(H9), C32(H32), C3(H3), C2(H2), C36(H36),
 C15(H15), C20(H20), C11(H11), C12(H12), C33(H33), C14(H14), C35(H35), C13(H13)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C26(H26A,H26B,H26C)
;
_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
I1 I 0.44788(2) 0.17539(2) 0.57805(2) 0.01732(8) Uani 1 1 d . . . . .
S1 S 0.46063(10) -0.05382(6) 0.63079(5) 0.01882(16) Uani 1 1 d . . . . .
Cl1 Cl 0.20352(18) 0.65519(12) 0.94778(7) 0.0584(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4557(2) 0.73561(19) 0.86745(11) 0.0961(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3581(4) 0.5227(2) 0.84600(13) 0.1252(11) Uani 1 1 d . . . . .
F2 F 0.2232(3) 0.55370(17) 0.67366(13) 0.0281(4) Uani 1 1 d . . . . .
F1 F 0.4912(3) 0.61177(17) 0.65732(15) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.5110(3) -0.13861(19) 0.58120(15) 0.0235(5) Uani 1 1 d . . . . .
O1 O 0.5490(3) 0.04045(19) 0.62117(16) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.2805(3) -0.0744(2) 0.62088(17) 0.0295(6) Uani 1 1 d . . . . .
N2 N 0.3320(4) 0.4379(2) 0.57576(17) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.2678(4) 0.5781(2) 0.54718(19) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.2701(4) 0.3771(3) 0.4940(2) 0.0199(6) Uani 1 1 d . . . . .
C31 C 0.5345(4) -0.0352(3) 0.7339(2) 0.0218(7) Uani 1 1 d . . . . .
C5 C 0.1972(4) 0.4126(3) 0.4385(2) 0.0196(6) Uani 1 1 d . . . . .
C16 C 0.3778(4) 0.2101(3) 0.69553(19) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.2993(4) 0.2838(3) 0.4795(2) 0.0198(6) Uani 1 1 d . . . . .
H7 H 0.271024 0.227801 0.428886 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2542(4) 0.6687(3) 0.5561(3) 0.0264(7) Uani 1 1 d . . . . .
H1 H 0.293203 0.726668 0.605485 0.032 Uiso 1 1 calc R . . . .
C22 C 0.0779(4) 0.0917(3) 0.6241(2) 0.0237(7) Uani 1 1 d . . . . .
H22 H 0.135336 0.058877 0.580144 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1974(4) 0.5126(3) 0.4658(2) 0.0217(6) Uani 1 1 d . . . . .
C21 C 0.5015(5) 0.2758(3) 0.7646(2) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.1727(5) 0.1802(3) 0.7777(2) 0.0257(7) Uani 1 1 d . . . . .
H18 H 0.061425 0.149442 0.782814 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2124(4) 0.1609(3) 0.6990(2) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.3977(4) 0.3858(3) 0.6132(2) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.448106 0.409894 0.669432 0.024 Uiso 1 1 calc R . . . .
C10 C 0.1221(4) 0.3435(3) 0.3532(2) 0.0221(7) Uani 1 1 d . . . . .
C32 C 0.6328(5) -0.0896(3) 0.7524(2) 0.0313(8) Uani 1 1 d . . . . .
H32 H 0.657788 -0.140433 0.709814 0.038 Uiso 1 1 calc R . . . .
C3 C 0.1361(4) 0.5694(3) 0.4254(2) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.079933 0.544798 0.370088 0.031 Uiso 1 1 calc R . . . .
C2 C 0.1739(5) 0.6662(3) 0.4818(3) 0.0288(8) Uani 1 1 d . . . . .
H2 H 0.150050 0.721468 0.472396 0.035 Uiso 1 1 calc R . . . .
C36 C 0.4976(5) 0.0383(3) 0.7966(2) 0.0310(8) Uani 1 1 d . . . . .
H36 H 0.429368 0.075244 0.784054 0.037 Uiso 1 1 calc R . . . .
C24 C -0.0503(5) 0.0071(3) 0.6396(3) 0.0302(8) Uani 1 1 d . . . . .
H24A H 0.008742 -0.029537 0.662648 0.045 Uiso 1 1 calc GR . . . .
H24B H -0.124964 -0.039855 0.587773 0.045 Uiso 1 1 calc GR . . . .
H24C H -0.116806 0.036625 0.678398 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.0103(5) 0.2472(3) 0.3367(2) 0.0259(7) Uani 1 1 d . . . . .
H15 H -0.013733 0.225169 0.380636 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3784(4) 0.2904(3) 0.5548(2) 0.0194(6) Uani 1 1 d . . . . .
C23 C -0.0127(5) 0.1532(3) 0.5915(3) 0.0309(8) Uani 1 1 d . . . . .
H23A H -0.073761 0.184368 0.632558 0.046 Uiso 1 1 calc GR . . . .
H23B H -0.092105 0.108050 0.540603 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.070087 0.206172 0.580736 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.4524(5) 0.2907(3) 0.8412(2) 0.0268(7) Uani 1 1 d . . . . .
H20 H 0.532149 0.335044 0.889521 0.032 Uiso 1 1 calc R . . . .
C19 C 0.2913(5) 0.2429(3) 0.8487(2) 0.0281(8) Uani 1 1 d . . . . .
C11 C 0.1602(5) 0.3738(3) 0.2875(2) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.237126 0.438797 0.297832 0.031 Uiso 1 1 calc R . . . .
C12 C 0.0862(5) 0.3096(3) 0.2076(2) 0.0330(8) Uani 1 1 d . . . . .
H12 H 0.112990 0.330128 0.163144 0.040 Uiso 1 1 calc R . . . .
C33 C 0.6942(6) -0.0692(4) 0.8339(3) 0.0416(10) Uani 1 1 d . . . . .
H33 H 0.762203 -0.106192 0.846575 0.050 Uiso 1 1 calc R . . . .
C14 C -0.0659(5) 0.1837(3) 0.2571(3) 0.0321(8) Uani 1 1 d . . . . .
H14 H -0.144091 0.119053 0.246572 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5603(6) 0.0574(3) 0.8773(2) 0.0384(9) Uani 1 1 d . . . . .
H35 H 0.535490 0.108217 0.920072 0.046 Uiso 1 1 calc R . . . .
C28 C 0.6833(5) 0.3251(3) 0.7625(2) 0.0299(8) Uani 1 1 d . . . . .
H28 H 0.689765 0.321625 0.705096 0.036 Uiso 1 1 calc R . . . .
B1 B 0.3325(5) 0.5486(3) 0.6181(3) 0.0226(7) Uani 1 1 d . . . . .
C13 C -0.0277(6) 0.2148(3) 0.1926(2) 0.0361(9) Uani 1 1 d . . . . .
H13 H -0.079594 0.171068 0.137805 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2522(6) 0.2608(4) 0.9343(3) 0.0381(9) Uani 1 1 d . . . . .
H25 H 0.355815 0.266303 0.969967 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6589(6) 0.0036(4) 0.8970(2) 0.0405(10) Uani 1 1 d . . . . .
C29 C 0.7918(5) 0.2660(4) 0.7830(3) 0.0442(11) Uani 1 1 d . . . . .
H29A H 0.788991 0.268784 0.839314 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.907762 0.295766 0.778079 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.748811 0.195296 0.744922 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.7521(6) 0.4363(3) 0.8192(3) 0.0401(10) Uani 1 1 d . . . . .
H30A H 0.677571 0.472763 0.807269 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.864622 0.466022 0.810247 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.758112 0.441421 0.876379 0.060 Uiso 1 1 calc GR . . . .
C38 C 0.2929(7) 0.6273(4) 0.8590(3) 0.0456(11) Uani 1 1 d . . . . .
H38 H 0.204762 0.610923 0.810627 0.055 Uiso 1 1 calc R . . . .
C27 C 0.2159(9) 0.3604(4) 0.9699(3) 0.0581(15) Uani 1 1 d . . . . .
H27A H 0.310973 0.415709 0.969480 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.199195 0.371972 1.026462 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.114242 0.357830 0.936842 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.7269(8) 0.0245(6) 0.9856(3) 0.0630(17) Uani 1 1 d . . . . .
H37A H 0.688867 -0.037896 0.996725 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.685862 0.076332 1.021830 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.849933 0.048682 0.995548 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.1121(10) 0.1754(5) 0.9396(3) 0.070(2) Uani 1 1 d . . . . .
H26A H 0.005587 0.171939 0.909885 0.106 Uiso 1 1 calc GR . . . .
H26B H 0.104330 0.187797 0.997286 0.106 Uiso 1 1 calc GR . . . .
H26C H 0.135345 0.111265 0.915130 0.106 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C16 2.129(3) . ?
I1 C8 2.084(3) . ?
S1 O3 1.456(2) . ?
S1 O1 1.462(3) . ?
S1 O2 1.447(3) . ?
S1 C31 1.774(4) . ?
Cl1 C38 1.760(5) . ?
Cl2 C38 1.757(6) . ?
Cl3 C38 1.723(6) . ?
F2 B1 1.392(5) . ?
F1 B1 1.372(4) . ?
N2 C6 1.384(4) . ?
N2 C9 1.356(4) . ?
N2 B1 1.550(5) . ?
N1 C1 1.329(5) . ?
N1 C4 1.404(5) . ?
N1 B1 1.556(5) . ?
C6 C5 1.422(5) . ?
C6 C7 1.405(5) . ?
C31 C32 1.386(5) . ?
C31 C36 1.388(5) . ?
C5 C4 1.390(5) . ?
C5 C10 1.474(5) . ?
C16 C21 1.404(5) . ?
C16 C17 1.403(5) . ?
C7 C8 1.394(5) . ?
C1 C2 1.408(6) . ?
C22 C17 1.519(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.541(5) . ?
C4 C3 1.427(5) . ?
C21 C20 1.405(5) . ?
C21 C28 1.517(5) . ?
C18 C17 1.404(5) . ?
C18 C19 1.396(6) . ?
C9 C8 1.395(5) . ?
C10 C15 1.396(5) . ?
C10 C11 1.402(5) . ?
C32 C33 1.386(6) . ?
C3 C2 1.374(6) . ?
C36 C35 1.382(6) . ?
C15 C14 1.382(5) . ?
C20 C19 1.389(6) . ?
C19 C25 1.518(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.392(6) . ?
C33 C34 1.379(7) . ?
C14 C13 1.389(6) . ?
C35 C34 1.387(7) . ?
C28 C29 1.518(6) . ?
C28 C30 1.526(6) . ?
C25 C27 1.517(7) . ?
C25 C26 1.511(8) . ?
C34 C37 1.516(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 I1 C16 93.99(13) . . ?
O3 S1 O1 111.88(15) . . ?
O3 S1 C31 104.98(16) . . ?
O1 S1 C31 105.04(16) . . ?
O2 S1 O3 113.61(16) . . ?
O2 S1 O1 113.41(16) . . ?
O2 S1 C31 107.04(16) . . ?
C6 N2 B1 126.4(3) . . ?
C9 N2 C6 108.7(3) . . ?
C9 N2 B1 124.9(3) . . ?
C1 N1 C4 108.2(3) . . ?
C1 N1 B1 124.9(3) . . ?
C4 N1 B1 126.6(3) . . ?
N2 C6 C5 121.5(3) . . ?
N2 C6 C7 108.6(3) . . ?
C7 C6 C5 129.8(3) . . ?
C32 C31 S1 121.3(3) . . ?
C32 C31 C36 119.9(3) . . ?
C36 C31 S1 118.7(3) . . ?
C6 C5 C10 120.0(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C10 120.9(3) . . ?
C21 C16 I1 118.3(2) . . ?
C17 C16 I1 117.4(2) . . ?
C17 C16 C21 124.2(3) . . ?
C8 C7 C6 105.8(3) . . ?
N1 C1 C2 110.1(3) . . ?
C17 C22 C24 113.2(3) . . ?
C17 C22 C23 110.8(3) . . ?
C24 C22 C23 110.1(3) . . ?
N1 C4 C3 107.2(3) . . ?
C5 C4 N1 120.7(3) . . ?
C5 C4 C3 132.1(3) . . ?
C16 C21 C20 116.2(3) . . ?
C16 C21 C28 125.0(3) . . ?
C20 C21 C28 118.6(3) . . ?
C19 C18 C17 122.2(3) . . ?
C16 C17 C22 124.1(3) . . ?
C16 C17 C18 116.2(3) . . ?
C18 C17 C22 119.7(3) . . ?
N2 C9 C8 108.1(3) . . ?
C15 C10 C5 120.5(3) . . ?
C15 C10 C11 119.0(3) . . ?
C11 C10 C5 120.5(3) . . ?
C31 C32 C33 119.3(4) . . ?
C2 C3 C4 107.0(3) . . ?
C3 C2 C1 107.5(3) . . ?
C35 C36 C31 119.8(4) . . ?
C14 C15 C10 120.8(4) . . ?
C7 C8 I1 125.9(3) . . ?
C7 C8 C9 108.8(3) . . ?
C9 C8 I1 125.2(2) . . ?
C19 C20 C21 122.2(3) . . ?
C18 C19 C25 122.7(4) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C25 118.3(4) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 C13 119.7(4) . . ?
C34 C33 C32 121.5(4) . . ?
C15 C14 C13 119.7(4) . . ?
C36 C35 C34 121.0(4) . . ?
C21 C28 C29 110.0(3) . . ?
C21 C28 C30 113.2(3) . . ?
C29 C28 C30 110.3(4) . . ?
F2 B1 N2 110.4(3) . . ?
F2 B1 N1 109.6(3) . . ?
F1 B1 F2 110.0(3) . . ?
F1 B1 N2 111.2(3) . . ?
F1 B1 N1 110.6(3) . . ?
N2 B1 N1 104.9(3) . . ?
C14 C13 C12 120.5(4) . . ?
C27 C25 C19 111.4(4) . . ?
C26 C25 C19 114.1(4) . . ?
C26 C25 C27 110.2(5) . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 C37 120.7(5) . . ?
C35 C34 C37 120.9(5) . . ?
Cl2 C38 Cl1 108.5(3) . . ?
Cl3 C38 Cl1 109.7(3) . . ?
Cl3 C38 Cl2 113.4(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.076
_oxdiff_exptl_absorpt_empirical_full_min 0.609

# start Validation Reply Form
_vrf_PLAT971_exp_814_c-h         
;
PROBLEM: Check Calcd Resid. Dens.  1.18Ang From Cl2             2.93 eA-3  
RESPONSE: Due to disorder in solvent CHCl3 which is not considered for modelling
;
# end Validation Reply Form
