#------------------------------------------------------------------------------
#$Date: 2022-03-31 00:58:01 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129910.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_7129910
loop_
_publ_author_name
'Nieland, Esther'
'Komisarek, Daniel'
'Hohloch, Stephan'
'Wurst, Klaus'
'Vasylyeva, Vera'
'Weingart, Oliver'
'Schmidt, Bernd M.'
_publ_section_title
;
 Supramolecular Networks by Imine Halogen Bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00799A
_journal_year                    2022
_chemical_formula_sum            'C61 H49 Cl3 F8 I4 N6'
_chemical_formula_weight         1632.01
_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     shelxt
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.972(2)
_cell_angle_beta                 106.882(2)
_cell_angle_gamma                91.054(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6891(4)
_cell_length_b                   15.0515(2)
_cell_length_c                   15.8495(4)
_cell_measurement_reflns_used    34080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7200
_cell_measurement_theta_min      2.0990
_cell_volume                     3323.09(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.039
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.180
_refine_diff_density_max         4.355
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         17048
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0559
_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)+(0.0965P)²+9.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13997
_reflns_number_total             17048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00799a2.cif
_cod_data_source_block           pms3cf8_auto_tw_sq
_cod_database_code               7129910
_shelx_shelxl_version_number     2018/3
_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.
;
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 0.04306(3) 0.91078(2) -0.12701(2) 0.03296(10) Uani 1 1 d . . . . .
I2 I 0.36099(2) 0.66912(2) 0.16605(2) 0.02740(9) Uani 1 1 d . . . . .
I3 I 0.30022(2) 0.36148(2) 0.10623(2) 0.02902(9) Uani 1 1 d . . . . .
I4 I 0.59977(2) 0.12151(2) 0.41562(2) 0.02829(9) Uani 1 1 d . . . . .
F1 F 0.1683(2) 0.6088(2) 0.0053(2) 0.0339(7) Uani 1 1 d . . . . .
F2 F 0.0481(2) 0.7015(2) -0.1057(2) 0.0388(8) Uani 1 1 d . . . . .
F3 F 0.2186(3) 0.9705(2) 0.0459(3) 0.0498(10) Uani 1 1 d . . . . .
F4 F 0.3398(3) 0.8779(2) 0.1566(3) 0.0514(10) Uani 1 1 d . . . . .
F5 F 0.4252(3) 0.0619(2) 0.2420(3) 0.0549(11) Uani 1 1 d . . . . .
F6 F 0.3133(3) 0.1533(3) 0.1230(3) 0.0559(11) Uani 1 1 d . . . . .
F7 F 0.4588(3) 0.4241(2) 0.2944(2) 0.0381(8) Uani 1 1 d . . . . .
F8 F 0.5732(2) 0.3328(2) 0.4117(2) 0.0363(7) Uani 1 1 d . . . . .
N1 N 0.5192(3) 0.6171(3) 0.3115(3) 0.0212(7) Uani 1 1 d . . . . .
N2 N 0.8697(3) 0.6326(3) 0.6653(3) 0.0264(8) Uani 1 1 d . . . . .
N3 N 0.7244(3) 0.9942(3) 0.5194(3) 0.0235(5) Uani 1 1 d . U . . .
N4 N 1.1955(3) 0.6013(3) 0.4015(3) 0.0261(8) Uani 1 1 d . . . . .
N5 N 0.8407(3) 0.5872(3) 0.0506(2) 0.0206(7) Uani 1 1 d . . . . .
N6 N 1.0507(3) 0.9644(3) 0.2557(3) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.7376(3) 0.5654(3) 0.1393(3) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.7153(3) 0.5994(3) 0.2164(3) 0.0237(9) Uani 1 1 d . . . . .
H2 H 0.759996 0.638718 0.261427 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6274(3) 0.5758(3) 0.2277(3) 0.0229(9) Uani 1 1 d . . . . .
C4 C 0.6038(3) 0.6162(3) 0.3077(3) 0.0224(9) Uani 1 1 d . . . . .
H4 H 0.653798 0.642365 0.357886 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0092(3) 0.9318(3) 0.3061(3) 0.0233(9) Uani 1 1 d . . . . .
H5A H 1.011125 0.869316 0.310069 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4998(3) 0.6547(3) 0.3942(3) 0.0199(8) Uani 1 1 d . . . . .
H7A H 0.475122 0.604983 0.418469 0.024 Uiso 1 1 calc R U . . .
H7B H 0.448010 0.696433 0.378570 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5810(3) 0.7039(3) 0.4676(3) 0.0180(8) Uani 1 1 d . . . . .
C9 C 0.5931(3) 0.7972(3) 0.4739(3) 0.0190(8) Uani 1 1 d . . . . .
C10 C 0.6616(3) 0.8448(3) 0.5481(3) 0.0190(8) Uani 1 1 d . . . . .
C11 C 0.6649(3) 0.9460(3) 0.5603(3) 0.0230(6) Uani 1 1 d . U . . .
H11A H 0.598817 0.964416 0.537301 0.028 Uiso 1 1 calc R U . . .
H11B H 0.686316 0.966784 0.625044 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1349(4) 0.8362(3) -0.0351(3) 0.0247(6) Uani 1 1 d . U . . .
C13 C 0.7866(3) 0.9527(3) 0.4890(3) 0.0227(6) Uani 1 1 d . U . . .
H13 H 0.792586 0.890528 0.493442 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8488(3) 0.9982(3) 0.4476(3) 0.0198(8) Uani 1 1 d . . . . .
C15 C 0.9020(3) 0.9476(3) 0.4007(3) 0.0225(9) Uani 1 1 d . . . . .
H15 H 0.899210 0.884174 0.398022 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9582(3) 0.9876(3) 0.3585(3) 0.0219(9) Uani 1 1 d . . . . .
C19 C 1.1010(4) 0.9049(3) 0.2055(3) 0.0247(9) Uani 1 1 d . . . . .
H19A H 1.170005 0.921239 0.230899 0.030 Uiso 1 1 calc R U . . .
H19B H 1.082091 0.919074 0.143645 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0879(3) 0.8045(3) 0.2012(3) 0.0211(9) Uani 1 1 d . . . . .
C21 C 1.0132(3) 0.7583(3) 0.1332(3) 0.0195(8) Uani 1 1 d . . . . .
C22 C 1.0075(3) 0.6641(3) 0.1220(3) 0.0173(8) Uani 1 1 d . . . . .
C23 C 0.9340(3) 0.6136(3) 0.0416(3) 0.0214(9) Uani 1 1 d . . . . .
H23A H 0.922736 0.650984 -0.007251 0.026 Uiso 1 1 calc R U . . .
H23B H 0.962525 0.558428 0.022652 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2062(4) 0.8807(3) 0.0333(3) 0.0265(7) Uani 1 1 d . U . . .
C25 C 0.8283(3) 0.5949(3) 0.1267(3) 0.0229(9) Uani 1 1 d . . . . .
H25 H 0.878643 0.620360 0.176956 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5636(3) 0.5147(3) 0.1626(3) 0.0276(10) Uani 1 1 d . . . . .
H26 H 0.503901 0.497835 0.169642 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5881(4) 0.4789(4) 0.0876(3) 0.0304(10) Uani 1 1 d . . . . .
H27 H 0.545371 0.436514 0.044185 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6730(3) 0.5040(3) 0.0755(3) 0.0274(10) Uani 1 1 d . . . . .
H28 H 0.688253 0.479601 0.023463 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7213(3) 0.7981(3) 0.6112(3) 0.0204(8) Uani 1 1 d . . . . .
C30 C 0.7116(3) 0.7043(3) 0.6030(3) 0.0201(8) Uani 1 1 d . . . . .
C31 C 0.6422(3) 0.6568(3) 0.5311(3) 0.0194(8) Uani 1 1 d . . . . .
C32 C 0.7755(3) 0.6548(3) 0.6739(3) 0.0244(9) Uani 1 1 d . . . . .
H32A H 0.785216 0.691682 0.732338 0.029 Uiso 1 1 calc R U . . .
H32B H 0.740673 0.598258 0.675124 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2698(4) 0.8332(4) 0.0920(4) 0.0317(11) Uani 1 1 d . . . . .
C34 C 0.8910(3) 0.6411(3) 0.5951(3) 0.0244(9) Uani 1 1 d . . . . .
H34 H 0.844726 0.660577 0.546309 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9866(3) 0.6216(3) 0.5870(3) 0.0244(9) Uani 1 1 d . . . . .
C36 C 1.0059(3) 0.6262(3) 0.5072(3) 0.0229(9) Uani 1 1 d . . . . .
H36 H 0.956640 0.640015 0.457439 0.028 Uiso 1 1 calc R U . . .
C37 C 1.0969(3) 0.6108(3) 0.4982(3) 0.0235(9) Uani 1 1 d . . . . .
C38 C 1.1163(3) 0.6197(3) 0.4133(3) 0.0233(9) Uani 1 1 d . . . . .
H38 H 1.067958 0.639721 0.366385 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2602(3) 0.7395(3) 0.0810(3) 0.0210(9) Uani 1 1 d . . . . .
C40 C 1.2143(3) 0.6136(3) 0.3170(3) 0.0230(9) Uani 1 1 d . . . . .
H40A H 1.218233 0.553524 0.285512 0.028 Uiso 1 1 calc R U . . .
H40B H 1.277721 0.645188 0.331489 0.028 Uiso 1 1 calc R U . . .
C41 C 1.1433(3) 0.6645(3) 0.2529(3) 0.0198(8) Uani 1 1 d . . . . .
C42 C 1.0708(3) 0.6168(3) 0.1826(3) 0.0192(8) Uani 1 1 d . . . . .
C43 C 1.0589(4) 0.6013(4) 0.6597(4) 0.0362(12) Uani 1 1 d . . . . .
H43 H 1.046467 0.598264 0.714855 0.043 Uiso 1 1 calc R U . . .
C44 C 1.1492(4) 0.5857(5) 0.6520(4) 0.0445(15) Uani 1 1 d . . . . .
H44 H 1.197907 0.571292 0.701867 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1691(4) 0.5908(4) 0.5714(4) 0.0358(12) Uani 1 1 d . . . . .
H45 H 1.231257 0.580822 0.566713 0.043 Uiso 1 1 calc R U . . .
C46 C 1.1519(3) 0.7584(3) 0.2621(3) 0.0210(9) Uani 1 1 d . . . . .
C47 C 0.9390(4) 0.8083(3) 0.0715(3) 0.0283(10) Uani 1 1 d . . . . .
H47A H 0.878129 0.772888 0.051670 0.042 Uiso 1 1 calc R U . . .
H47B H 0.959818 0.818007 0.019815 0.042 Uiso 1 1 calc R U . . .
H47C H 0.930992 0.866311 0.103280 0.042 Uiso 1 1 calc R U . . .
C48 C 1.0615(4) 0.5152(3) 0.1736(3) 0.0258(10) Uani 1 1 d . . . . .
H48A H 1.075342 0.496174 0.232860 0.039 Uiso 1 1 calc R U . . .
H48B H 1.106683 0.489656 0.143769 0.039 Uiso 1 1 calc R U . . .
H48C H 0.996436 0.494121 0.138519 0.039 Uiso 1 1 calc R U . . .
C49 C 1.2304(4) 0.8091(4) 0.3373(4) 0.0306(11) Uani 1 1 d . . . . .
H49A H 1.249969 0.772848 0.386215 0.046 Uiso 1 1 calc R U . . .
H49B H 1.207127 0.865647 0.358472 0.046 Uiso 1 1 calc R U . . .
H49C H 1.285033 0.821859 0.316120 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6318(4) 0.5553(3) 0.5206(4) 0.0267(10) Uani 1 1 d . . . . .
H50A H 0.694878 0.531199 0.540403 0.040 Uiso 1 1 calc R U . . .
H50B H 0.601220 0.532188 0.457982 0.040 Uiso 1 1 calc R U . . .
H50C H 0.592520 0.537024 0.556750 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5342(4) 0.8463(3) 0.4002(3) 0.0258(9) Uani 1 1 d . . . . .
H51A H 0.569022 0.902013 0.398928 0.039 Uiso 1 1 calc R U . . .
H51B H 0.473408 0.860384 0.411302 0.039 Uiso 1 1 calc R U . . .
H51C H 0.521968 0.808231 0.342964 0.039 Uiso 1 1 calc R U . . .
C52 C 0.7978(4) 0.8492(4) 0.6883(3) 0.0294(10) Uani 1 1 d . . . . .
H52A H 0.849410 0.809780 0.710129 0.044 Uiso 1 1 calc R U . . .
H52B H 0.770464 0.869856 0.736284 0.044 Uiso 1 1 calc R U . . .
H52C H 0.822995 0.900959 0.668454 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8574(3) 1.0919(3) 0.4547(3) 0.0228(9) Uani 1 1 d . . . . .
H53 H 0.823502 1.127426 0.487775 0.027 Uiso 1 1 calc R U . . .
C54 C 0.9149(3) 1.1328(3) 0.4137(3) 0.0245(9) Uani 1 1 d . . . . .
H54 H 0.920247 1.196336 0.418787 0.029 Uiso 1 1 calc R U . . .
C55 C 0.9647(3) 1.0817(3) 0.3653(3) 0.0230(9) Uani 1 1 d . . . . .
H55 H 1.003417 1.110236 0.336583 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1839(4) 0.6986(3) 0.0164(3) 0.0248(9) Uani 1 1 d . . . . .
C57 C 0.1211(3) 0.7460(3) -0.0427(3) 0.0249(7) Uani 1 1 d . U . . .
C58 C 0.3874(4) 0.2891(3) 0.2039(3) 0.0257(6) Uani 1 1 d . U . . .
C59 C 0.4508(4) 0.3336(3) 0.2785(3) 0.0255(7) Uani 1 1 d . U . . .
C60 C 0.5107(3) 0.2872(3) 0.3406(3) 0.0237(9) Uani 1 1 d . . . . .
C61 C 0.5030(3) 0.1948(3) 0.3285(3) 0.0218(9) Uani 1 1 d . . . . .
C62 C 0.4365(4) 0.1519(4) 0.2561(4) 0.0321(11) Uani 1 1 d . . . . .
C63 C 0.3774(4) 0.1982(3) 0.1928(3) 0.0280(7) Uani 1 1 d . U . . .
C17 C 0.6327(13) 0.1599(18) 0.1559(16) 0.085(7) Uani 0.531(16) 1 d . U P A 2
H17 H 0.588338 0.153669 0.192486 0.127 Uiso 0.531(16) 1 calc R U P A 2
Cl5 Cl 0.6414(11) 0.2718(9) 0.1191(9) 0.134(4) Uani 0.531(16) 1 d . U P A 2
Cl6 Cl 0.7451(8) 0.1353(14) 0.2015(10) 0.151(5) Uani 0.531(16) 1 d . U P A 2
Cl8 Cl 0.5987(6) 0.0932(6) 0.0457(5) 0.107(3) Uani 0.531(16) 1 d . U P A 2
C18 C 0.662(2) 0.166(3) 0.131(2) 0.109(10) Uani 0.469(16) 1 d . U P A 3
H18 H 0.701716 0.162518 0.089186 0.163 Uiso 0.469(16) 1 calc R U P A 3
Cl9 Cl 0.5490(10) 0.1031(10) 0.0891(10) 0.171(7) Uani 0.469(16) 1 d . U P A 3
Cl10 Cl 0.6128(10) 0.2686(12) 0.1461(13) 0.139(5) Uani 0.469(16) 1 d . U P A 3
Cl11 Cl 0.7183(15) 0.1453(14) 0.2329(8) 0.152(6) Uani 0.469(16) 1 d . U P A 3
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 '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
C4 N1 C7 120.0(4) . . ?
C34 N2 C32 121.2(4) . . ?
C13 N3 C11 120.1(4) . . ?
C38 N4 C40 120.5(4) . . ?
C25 N5 C23 119.7(4) . . ?
C5 N6 C19 119.4(4) . . ?
C2 C1 C28 119.2(4) . . ?
C2 C1 C25 119.5(4) . . ?
C28 C1 C25 121.4(4) . . ?
C1 C2 C3 120.4(4) . . ?
C2 C3 C26 119.3(4) . . ?
C2 C3 C4 119.2(4) . . ?
C26 C3 C4 121.5(4) . . ?
N1 C4 C3 122.1(4) . . ?
N6 C5 C16 122.2(4) . . ?
N1 C7 C8 117.9(4) . . ?
C9 C8 C31 120.3(4) . . ?
C9 C8 C7 119.3(4) . . ?
C31 C8 C7 120.4(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 C51 120.0(4) . . ?
C10 C9 C51 120.4(4) . . ?
C29 C10 C9 119.8(4) . . ?
C29 C10 C11 121.2(4) . . ?
C9 C10 C11 118.9(4) . . ?
N3 C11 C10 118.7(4) . . ?
C57 C12 C24 120.4(5) . . ?
C57 C12 I1 120.5(4) . . ?
C24 C12 I1 119.1(4) . . ?
N3 C13 C14 122.2(4) . . ?
C53 C14 C15 118.5(4) . . ?
C53 C14 C13 121.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C55 119.1(4) . . ?
C15 C16 C5 119.8(4) . . ?
C55 C16 C5 121.1(4) . . ?
N6 C19 C20 119.7(4) . . ?
C21 C20 C46 120.8(4) . . ?
C21 C20 C19 118.8(4) . . ?
C46 C20 C19 120.4(4) . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 C47 121.0(4) . . ?
C22 C21 C47 119.8(4) . . ?
C42 C22 C21 120.7(4) . . ?
C42 C22 C23 119.9(4) . . ?
C21 C22 C23 119.4(4) . . ?
N5 C23 C22 118.4(4) . . ?
F3 C24 C12 122.0(5) . . ?
F3 C24 C33 117.8(4) . . ?
C12 C24 C33 120.2(5) . . ?
N5 C25 C1 121.6(4) . . ?
C27 C26 C3 119.8(4) . . ?
C28 C27 C26 120.8(5) . . ?
C27 C28 C1 120.5(4) . . ?
C10 C29 C30 120.5(4) . . ?
C10 C29 C52 119.6(4) . . ?
C30 C29 C52 119.9(4) . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 C32 120.2(4) . . ?
C29 C30 C32 119.7(4) . . ?
C30 C31 C8 119.5(4) . . ?
C30 C31 C50 120.8(4) . . ?
C8 C31 C50 119.7(4) . . ?
N2 C32 C30 117.6(4) . . ?
F4 C33 C24 119.0(5) . . ?
F4 C33 C39 121.3(5) . . ?
C24 C33 C39 119.8(5) . . ?
N2 C34 C35 121.4(4) . . ?
C36 C35 C43 119.2(4) . . ?
C36 C35 C34 120.0(4) . . ?
C43 C35 C34 120.8(4) . . ?
C35 C36 C37 121.3(4) . . ?
C45 C37 C36 119.2(4) . . ?
C45 C37 C38 120.7(4) . . ?
C36 C37 C38 120.0(4) . . ?
N4 C38 C37 121.5(4) . . ?
C56 C39 C33 118.0(5) . . ?
C56 C39 I2 122.9(4) . . ?
C33 C39 I2 119.1(3) . . ?
N4 C40 C41 117.6(4) . . ?
C46 C41 C42 120.2(4) . . ?
C46 C41 C40 120.1(4) . . ?
C42 C41 C40 119.7(4) . . ?
C22 C42 C41 119.3(4) . . ?
C22 C42 C48 120.9(4) . . ?
C41 C42 C48 119.8(4) . . ?
C44 C43 C35 120.3(5) . . ?
C43 C44 C45 120.7(5) . . ?
C37 C45 C44 119.3(5) . . ?
C20 C46 C41 119.7(4) . . ?
C20 C46 C49 120.4(4) . . ?
C41 C46 C49 119.9(4) . . ?
C54 C53 C14 120.3(4) . . ?
C53 C54 C55 120.4(4) . . ?
C54 C55 C16 120.1(4) . . ?
F1 C56 C39 120.7(4) . . ?
F1 C56 C57 117.3(4) . . ?
C39 C56 C57 122.0(5) . . ?
F2 C57 C12 121.6(4) . . ?
F2 C57 C56 119.0(4) . . ?
C12 C57 C56 119.3(4) . . ?
C63 C58 C59 120.0(5) . . ?
C63 C58 I3 119.6(4) . . ?
C59 C58 I3 120.4(4) . . ?
F7 C59 C58 121.8(5) . . ?
F7 C59 C60 117.4(4) . . ?
C58 C59 C60 120.8(5) . . ?
F8 C60 C61 121.3(4) . . ?
F8 C60 C59 119.3(4) . . ?
C61 C60 C59 119.4(4) . . ?
C62 C61 C60 118.8(5) . . ?
C62 C61 I4 120.5(4) . . ?
C60 C61 I4 120.6(3) . . ?
F5 C62 C61 121.1(5) . . ?
F5 C62 C63 117.0(5) . . ?
C61 C62 C63 122.0(5) . . ?
F6 C63 C58 121.4(5) . . ?
F6 C63 C62 119.8(5) . . ?
C58 C63 C62 118.8(5) . . ?
Cl6 C17 Cl8 103.9(16) . . ?
Cl6 C17 Cl5 105.0(14) . . ?
Cl8 C17 Cl5 97.6(12) . . ?
Cl11 C18 Cl10 105(2) . . ?
Cl11 C18 Cl9 111(2) . . ?
Cl10 C18 Cl9 94.7(16) . . ?
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 C12 2.125(5) . ?
I2 C39 2.093(5) . ?
I3 C58 2.128(5) . ?
I4 C61 2.104(5) . ?
F1 C56 1.348(5) . ?
F2 C57 1.336(6) . ?
F3 C24 1.344(6) . ?
F4 C33 1.324(6) . ?
F5 C62 1.345(6) . ?
F6 C63 1.326(6) . ?
F7 C59 1.351(6) . ?
F8 C60 1.331(6) . ?
N1 C4 1.261(6) . ?
N1 C7 1.471(6) . ?
N2 C34 1.261(6) . ?
N2 C32 1.470(6) . ?
N3 C13 1.290(6) . ?
N3 C11 1.460(6) . ?
N4 C38 1.261(6) . ?
N4 C40 1.474(6) . ?
N5 C25 1.263(6) . ?
N5 C23 1.471(6) . ?
N6 C5 1.271(6) . ?
N6 C19 1.474(6) . ?
C1 C2 1.396(6) . ?
C1 C28 1.400(7) . ?
C1 C25 1.471(6) . ?
C2 C3 1.399(6) . ?
C3 C26 1.402(7) . ?
C3 C4 1.473(6) . ?
C5 C16 1.475(6) . ?
C7 C8 1.509(6) . ?
C8 C9 1.400(6) . ?
C8 C31 1.413(6) . ?
C9 C10 1.411(7) . ?
C9 C51 1.518(6) . ?
C10 C29 1.396(6) . ?
C10 C11 1.510(6) . ?
C12 C57 1.354(7) . ?
C12 C24 1.363(7) . ?
C13 C14 1.473(6) . ?
C14 C53 1.401(6) . ?
C14 C15 1.402(6) . ?
C15 C16 1.375(7) . ?
C16 C55 1.406(6) . ?
C19 C20 1.510(6) . ?
C20 C21 1.396(7) . ?
C20 C46 1.399(7) . ?
C21 C22 1.405(6) . ?
C21 C47 1.517(6) . ?
C22 C42 1.402(6) . ?
C22 C23 1.518(6) . ?
C24 C33 1.389(7) . ?
C26 C27 1.390(7) . ?
C27 C28 1.369(7) . ?
C29 C30 1.402(7) . ?
C29 C52 1.513(7) . ?
C30 C31 1.396(7) . ?
C30 C32 1.522(6) . ?
C31 C50 1.516(6) . ?
C33 C39 1.399(7) . ?
C34 C35 1.478(7) . ?
C35 C36 1.383(6) . ?
C35 C43 1.391(7) . ?
C36 C37 1.405(6) . ?
C37 C45 1.394(7) . ?
C37 C38 1.475(6) . ?
C39 C56 1.356(7) . ?
C40 C41 1.520(6) . ?
C41 C46 1.403(6) . ?
C41 C42 1.407(6) . ?
C42 C48 1.519(6) . ?
C43 C44 1.388(7) . ?
C44 C45 1.402(8) . ?
C46 C49 1.511(7) . ?
C53 C54 1.382(7) . ?
C54 C55 1.387(6) . ?
C56 C57 1.387(7) . ?
C58 C63 1.358(7) . ?
C58 C59 1.364(7) . ?
C59 C60 1.385(7) . ?
C60 C61 1.380(7) . ?
C61 C62 1.355(7) . ?
C62 C63 1.390(7) . ?
C17 Cl6 1.67(2) . ?
C17 Cl8 1.83(3) . ?
C17 Cl5 1.86(3) . ?
C18 Cl11 1.66(3) . ?
C18 Cl10 1.74(4) . ?
C18 Cl9 1.80(4) . ?
