#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:57:53 +0300 (Sun, 05 May 2024) $
#$Revision: 291682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159866
loop_
_publ_author_name
'Kumar, Bintu'
'Bhatta, Anindita'
'Saraf, Prakriti'
'Pandurang, Taur Prakash'
'Rangan, Krishnan'
'Sarkar, Madhushree'
'Mitra, Sivaprasad'
'Kumar, Dalip'
_publ_section_title
;
 BODIPY(aryl)iodonium salts in the efficient synthesis of diversely
 functionalized BODIPYs and selective detection of serum albumin.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3405
_journal_page_last               3414
_journal_paper_doi               10.1039/d4ob00336e
_journal_volume                  22
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.4650(10)
_cell_angle_beta                 94.5770(10)
_cell_angle_gamma                105.5260(10)
_cell_formula_units_Z            2
_cell_length_a                   8.40960(10)
_cell_length_b                   14.7442(2)
_cell_length_c                   17.5925(2)
_cell_measurement_reflns_used    16490
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      79.2650
_cell_measurement_theta_min      5.1820
_cell_volume                     1947.03(5)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_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
_refine_diff_density_max         2.863
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.112
_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_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0429
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7912
_reflns_number_total             8171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00336e3.cif
_cod_data_source_block           exp_814_c-h
_cod_depositor_comments          'Adding full bibliography for 7159866.cif.'
_cod_original_cell_volume        1947.03(4)
_cod_database_code               7159866
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C38 H41 B Cl3 F2 I N2 O3 S'
_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.
;
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.337
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . .
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'
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) . . ?
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) . ?
