#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:08:38 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717762.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_7717762
loop_
_publ_author_name
'Liu, Feiyan'
'Chen, Guoyong'
'Liu, Xiao'
'Jiang, Ting'
'Guo, Wenjing'
'Li, Xiancai'
'Wei, Zhenhong'
_publ_section_title
;
 Anionic modulation induces molecular polarity in a three-component crown
 ether system.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2793
_journal_page_last               2798
_journal_paper_doi               10.1039/d4dt03466j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C10 H18 O5, C10 H20 O5, 2(C7 H7 F3 N), 2(Cl O4)'
_chemical_formula_sum            'C34 H52 Cl2 F6 N2 O18'
_chemical_formula_weight         961.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2lv8c3
_audit_creation_date             2024-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.882(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5944(5)
_cell_length_b                   9.4697(2)
_cell_length_c                   17.1687(5)
_cell_measurement_reflns_used    23583
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      30.7840
_cell_measurement_theta_min      3.0070
_cell_volume                     2201.84(13)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             1004.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 3534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0546
_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)+(0.1044P)²+0.3145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.764
_reflns_number_gt                9075
_reflns_number_total             11270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03466j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7717762--7717764.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7717762
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O8) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O7) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,
 H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16), C29(H29), C30(H30),
 C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N2(H2C,H2D,H2E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O10 O 0.2911(2) 0.9213(3) 0.06754(17) 0.0431(6) Uani 1 1 d . . . . .
O11 O 0.1236(2) 0.7660(3) -0.04427(17) 0.0398(6) Uani 1 1 d . . . . .
O12 O 0.0096(2) 0.6961(3) 0.04939(18) 0.0418(6) Uani 1 1 d . . . . .
O13 O 0.1355(2) 0.8490(4) 0.19511(17) 0.0463(6) Uani 1 1 d . . . . .
O14 O 0.3430(2) 0.8680(3) 0.23821(17) 0.0438(6) Uani 1 1 d . . . . .
C18 C 0.2040(4) 0.8526(6) 0.2800(2) 0.0515(10) Uani 1 1 d . . . . .
H18A H 0.225007 0.755497 0.300175 0.062 Uiso 1 1 calc R . . . .
H18B H 0.172523 0.895305 0.316485 0.062 Uiso 1 1 calc R . . . .
C19 C 0.2915(4) 0.9385(5) 0.2836(3) 0.0519(11) Uani 1 1 d . . . . .
H19A H 0.269445 1.032741 0.258796 0.062 Uiso 1 1 calc R . . . .
H19B H 0.336235 0.951623 0.342805 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3980(3) 0.9612(5) 0.2074(3) 0.0516(10) Uani 1 1 d . . . . .
H20A H 0.451455 0.907644 0.198274 0.062 Uiso 1 1 calc R . . . .
H20B H 0.429050 1.034860 0.249973 0.062 Uiso 1 1 calc R . . . .
C21 C 0.3343(4) 1.0310(5) 0.1261(3) 0.0540(11) Uani 1 1 d . . . . .
H21A H 0.282263 1.088727 0.134670 0.065 Uiso 1 1 calc R . . . .
H21B H 0.374807 1.093158 0.105404 0.065 Uiso 1 1 calc R . . . .
C22 C 0.2329(3) 0.9724(5) -0.0131(3) 0.0462(9) Uani 1 1 d . . . . .
H22A H 0.274173 1.029222 -0.035867 0.055 Uiso 1 1 calc R . . . .
H22B H 0.179555 1.033608 -0.009609 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1892(3) 0.8495(6) -0.0697(2) 0.0474(9) Uani 1 1 d . . . . .
H23A H 0.152907 0.885125 -0.127260 0.057 Uiso 1 1 calc R . . . .
H23B H 0.243480 0.788519 -0.071614 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0285(3) 0.8279(5) -0.0645(3) 0.0437(9) Uani 1 1 d . . . . .
H24A H -0.002139 0.846525 -0.125511 0.052 Uiso 1 1 calc R . . . .
H24B H 0.034190 0.918542 -0.034240 0.052 Uiso 1 1 calc R . . . .
C25 C -0.0331(3) 0.7258(5) -0.0385(3) 0.0450(9) Uani 1 1 d . . . . .
H25A H -0.099982 0.765633 -0.052268 0.054 Uiso 1 1 calc R . . . .
H25B H -0.039633 0.636777 -0.070338 0.054 Uiso 1 1 calc R . . . .
C26 C -0.0233(3) 0.7940(5) 0.0972(3) 0.0469(9) Uani 1 1 d . . . . .
H26A H -0.091345 0.769906 0.091948 0.056 Uiso 1 1 calc R . . . .
H26B H -0.023874 0.890787 0.075258 0.056 Uiso 1 1 calc R . . . .
C27 C 0.0439(3) 0.7882(5) 0.1870(3) 0.0471(9) Uani 1 1 d . . . . .
H27A H 0.014566 0.840926 0.221827 0.057 Uiso 1 1 calc R . . . .
H27B H 0.053645 0.688982 0.206491 0.057 Uiso 1 1 calc R . . . .
O1 O 0.8474(3) 0.1798(3) 0.27062(19) 0.0475(7) Uani 1 1 d . . . . .
O2 O 0.6764(2) 0.0948(3) 0.29877(18) 0.0446(6) Uani 1 1 d . . . . .
O3 O 0.7973(2) 0.0831(3) 0.46916(16) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.9297(2) 0.3145(3) 0.53938(17) 0.0424(6) Uani 1 1 d . . . . .
O5 O 0.9779(2) 0.3540(3) 0.39812(19) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.9911(4) 0.3189(6) 0.3219(4) 0.0626(13) Uani 1 1 d . . . . .
H1A H 1.062453 0.320097 0.332049 0.075 Uiso 1 1 calc R . . . .
H1B H 0.958433 0.391494 0.278995 0.075 Uiso 1 1 calc R . . . .
C2 C 0.9498(4) 0.1774(6) 0.2889(3) 0.0591(12) Uani 1 1 d . . . . .
H2A H 0.962604 0.155616 0.237452 0.071 Uiso 1 1 calc R . . . .
H2B H 0.981563 0.103688 0.331223 0.071 Uiso 1 1 calc R . . . .
C3 C 0.7997(4) 0.0530(5) 0.2362(3) 0.0530(11) Uani 1 1 d . . . . .
H3 H 0.830127 -0.027611 0.223263 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6906(4) 0.0663(6) 0.2228(3) 0.0562(12) Uani 1 1 d . . . . .
H4 H 0.638176 0.056604 0.169829 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6832(3) -0.0277(5) 0.3486(3) 0.0472(9) Uani 1 1 d . . . . .
H5A H 0.737995 -0.088672 0.347874 0.057 Uiso 1 1 calc R . . . .
H5B H 0.621046 -0.082499 0.326101 0.057 Uiso 1 1 calc R . . . .
C6 C 0.7018(3) 0.0202(5) 0.4371(3) 0.0477(10) Uani 1 1 d . . . . .
H6A H 0.651059 0.089558 0.437104 0.057 Uiso 1 1 calc R . . . .
H6B H 0.699074 -0.061389 0.472214 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8223(4) 0.1346(5) 0.5525(2) 0.0462(9) Uani 1 1 d . . . . .
H7A H 0.816113 0.058037 0.589481 0.055 Uiso 1 1 calc R . . . .
H7B H 0.777035 0.212139 0.553122 0.055 Uiso 1 1 calc R . . . .
C8 C 0.9266(3) 0.1875(4) 0.5830(2) 0.0441(9) Uani 1 1 d . . . . .
H8A H 0.950585 0.205870 0.644146 0.053 Uiso 1 1 calc R . . . .
H8B H 0.969971 0.115422 0.572719 0.053 Uiso 1 1 calc R . . . .
C9 C 1.0274(3) 0.3502(5) 0.5447(3) 0.0503(10) Uani 1 1 d . . . . .
H9A H 1.076355 0.312132 0.597472 0.060 Uiso 1 1 calc R . . . .
H9B H 1.034682 0.454202 0.545650 0.060 Uiso 1 1 calc R . . . .
C10 C 1.0471(3) 0.2905(5) 0.4708(3) 0.0531(11) Uani 1 1 d . . . . .
H10A H 1.115263 0.312754 0.475710 0.064 Uiso 1 1 calc R . . . .
H10B H 1.038705 0.186611 0.468364 0.064 Uiso 1 1 calc R . . . .
F1 F 0.5185(3) 0.8185(3) 0.4603(3) 0.0847(12) Uani 1 1 d . . . . .
F2 F 0.5198(3) 0.6669(5) 0.5518(2) 0.0796(11) Uani 1 1 d . . . . .
F3 F 0.4101(2) 0.6564(5) 0.4287(2) 0.0776(10) Uani 1 1 d . . . . .
N1 N 0.7679(2) 0.3500(3) 0.37184(19) 0.0356(6) Uani 1 1 d . . . . .
H1C H 0.773565 0.392756 0.326392 0.043 Uiso 1 1 calc GR . . . .
H1D H 0.743988 0.260923 0.357762 0.043 Uiso 1 1 calc GR . . . .
H1E H 0.828233 0.345833 0.414154 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.7005(3) 0.4305(4) 0.3994(2) 0.0309(7) Uani 1 1 d . . . . .
C12 C 0.7378(3) 0.5206(4) 0.4660(2) 0.0358(7) Uani 1 1 d . . . . .
H12 H 0.807142 0.527619 0.495494 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6735(3) 0.6021(4) 0.4905(3) 0.0412(8) Uani 1 1 d . . . . .
H13 H 0.698160 0.664484 0.537081 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5726(3) 0.5902(4) 0.4455(3) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.5357(3) 0.4975(5) 0.3792(3) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.466380 0.489584 0.349893 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5996(3) 0.4158(5) 0.3553(3) 0.0407(8) Uani 1 1 d . . . . .
H16 H 0.574970 0.351286 0.309806 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5049(4) 0.6807(5) 0.4712(4) 0.0537(12) Uani 1 1 d . . . . .
F4 F 0.5845(2) 0.3282(5) 0.0650(2) 0.0863(13) Uani 1 1 d . . . . .
F5 F 0.4897(2) 0.3653(4) -0.05979(18) 0.0648(8) Uani 1 1 d . . . . .
F6 F 0.4644(3) 0.1897(3) 0.0049(3) 0.0930(14) Uani 1 1 d . . . . .
N2 N 0.2358(2) 0.6573(3) 0.1221(2) 0.0346(6) Uani 1 1 d . . . . .
H2C H 0.185357 0.690572 0.076230 0.041 Uiso 1 1 calc GR . . . .
H2D H 0.269310 0.731141 0.153871 0.041 Uiso 1 1 calc GR . . . .
H2E H 0.210924 0.602145 0.152930 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.3022(3) 0.5744(4) 0.0952(2) 0.0298(7) Uani 1 1 d . . . . .
C29 C 0.4027(3) 0.5774(4) 0.1408(2) 0.0380(8) Uani 1 1 d . . . . .
H29 H 0.429064 0.635046 0.189364 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4642(3) 0.4953(5) 0.1147(2) 0.0389(8) Uani 1 1 d . . . . .
H30 H 0.533422 0.496395 0.145521 0.047 Uiso 1 1 calc R . . . .
C31 C 0.4253(3) 0.4118(4) 0.0441(2) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.3245(3) 0.4097(4) -0.0016(2) 0.0380(8) Uani 1 1 d . . . . .
H32 H 0.298031 0.351908 -0.050139 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2631(3) 0.4920(4) 0.0237(2) 0.0369(8) Uani 1 1 d . . . . .
H33 H 0.193998 0.492424 -0.007728 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4912(3) 0.3244(5) 0.0142(3) 0.0428(9) Uani 1 1 d . . . . .
Cl2 Cl 0.23479(7) 0.35759(10) 0.26819(5) 0.0404(2) Uani 1 1 d . . . . .
O15 O 0.2656(4) 0.3572(7) 0.3548(3) 0.0975(17) Uani 1 1 d . . . . .
O16 O 0.1669(3) 0.2401(5) 0.2413(4) 0.0890(15) Uani 1 1 d . . . . .
O17 O 0.1767(4) 0.4826(4) 0.2332(3) 0.0803(13) Uani 1 1 d . . . . .
O18 O 0.3135(3) 0.3368(5) 0.2407(3) 0.0830(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76451(9) 0.63393(10) 0.23141(6) 0.0460(3) Uani 1 1 d . U . . .
O6 O 0.8060(3) 0.6545(4) 0.3191(2) 0.0688(10) Uani 1 1 d . U . . .
O7 O 0.8283(6) 0.6777(9) 0.1935(4) 0.132(2) Uani 1 1 d . U . . .
O8 O 0.6783(5) 0.7188(7) 0.1991(5) 0.131(2) Uani 1 1 d . U . . .
O9 O 0.7357(3) 0.4897(3) 0.2124(2) 0.0528(7) Uani 1 1 d . U . . .
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'
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'
F F 0.0171 0.0103 '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
C22 O10 C21 112.9(3) . . ?
C24 O11 C23 113.6(3) . . ?
C25 O12 C26 111.7(3) . . ?
C27 O13 C18 112.8(3) . . ?
C20 O14 C19 113.4(4) . . ?
O13 C18 C19 108.5(4) . . ?
O14 C19 C18 109.7(4) . . ?
O14 C20 C21 112.1(4) . . ?
O10 C21 C20 107.0(4) . . ?
O10 C22 C23 108.9(3) . . ?
O11 C23 C22 113.7(3) . . ?
O11 C24 C25 107.4(3) . . ?
O12 C25 C24 111.6(3) . . ?
O12 C26 C27 109.7(3) . . ?
O13 C27 C26 108.7(3) . . ?
C3 O1 C2 113.5(4) . . ?
C4 O2 C5 113.3(3) . . ?
C7 O3 C6 112.3(3) . . ?
C8 O4 C9 112.9(3) . . ?
C10 O5 C1 114.4(4) . . ?
O5 C1 C2 112.5(4) . . ?
O1 C2 C1 108.4(4) . . ?
O1 C3 C4 108.6(4) . . ?
O2 C4 C3 112.3(4) . . ?
O2 C5 C6 107.8(3) . . ?
O3 C6 C5 107.3(3) . . ?
O3 C7 C8 108.2(3) . . ?
O4 C8 C7 108.9(3) . . ?
O4 C9 C10 110.7(3) . . ?
O5 C10 C9 106.6(3) . . ?
C12 C11 N1 119.5(3) . . ?
C12 C11 C16 122.0(3) . . ?
C16 C11 N1 118.5(3) . . ?
C11 C12 C13 119.6(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C17 117.9(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 C17 120.8(4) . . ?
C14 C15 C16 120.1(4) . . ?
C15 C16 C11 118.4(4) . . ?
F1 C17 C14 111.5(4) . . ?
F2 C17 F1 105.5(5) . . ?
F2 C17 C14 112.6(4) . . ?
F3 C17 F1 105.7(4) . . ?
F3 C17 F2 106.9(4) . . ?
F3 C17 C14 114.1(5) . . ?
C29 C28 N2 120.2(3) . . ?
C29 C28 C33 120.9(3) . . ?
C33 C28 N2 118.9(3) . . ?
C28 C29 C30 119.0(3) . . ?
C31 C30 C29 120.2(3) . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 C34 120.7(4) . . ?
C32 C31 C34 118.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C28 119.9(3) . . ?
F4 C34 F5 105.7(4) . . ?
F4 C34 F6 107.0(4) . . ?
F4 C34 C31 113.4(4) . . ?
F5 C34 F6 105.5(4) . . ?
F5 C34 C31 112.7(3) . . ?
F6 C34 C31 112.0(3) . . ?
O15 Cl2 O16 104.5(4) . . ?
O15 Cl2 O17 110.6(3) . . ?
O15 Cl2 O18 112.4(3) . . ?
O16 Cl2 O17 105.7(3) . . ?
O18 Cl2 O16 109.5(3) . . ?
O18 Cl2 O17 113.5(3) . . ?
O6 Cl1 O8 107.7(4) . . ?
O6 Cl1 O9 110.4(2) . . ?
O7 Cl1 O6 111.3(4) . . ?
O7 Cl1 O8 107.5(5) . . ?
O7 Cl1 O9 111.8(4) . . ?
O8 Cl1 O9 108.0(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
O10 C21 1.419(5) . ?
O10 C22 1.413(5) . ?
O11 C23 1.431(5) . ?
O11 C24 1.425(5) . ?
O12 C25 1.429(5) . ?
O12 C26 1.434(5) . ?
O13 C18 1.428(5) . ?
O13 C27 1.414(5) . ?
O14 C19 1.434(5) . ?
O14 C20 1.422(6) . ?
C18 C19 1.495(7) . ?
C20 C21 1.510(7) . ?
C22 C23 1.498(7) . ?
C24 C25 1.497(6) . ?
C26 C27 1.488(6) . ?
O1 C2 1.408(6) . ?
O1 C3 1.403(6) . ?
O2 C4 1.420(6) . ?
O2 C5 1.423(5) . ?
O3 C6 1.424(5) . ?
O3 C7 1.424(5) . ?
O4 C8 1.427(5) . ?
O4 C9 1.435(6) . ?
O5 C1 1.432(6) . ?
O5 C10 1.414(6) . ?
C1 C2 1.491(8) . ?
C3 C4 1.527(8) . ?
C5 C6 1.510(7) . ?
C7 C8 1.500(7) . ?
C9 C10 1.511(7) . ?
F1 C17 1.344(6) . ?
F2 C17 1.324(6) . ?
F3 C17 1.322(6) . ?
N1 C11 1.456(5) . ?
C11 C12 1.367(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.389(6) . ?
C14 C15 1.377(6) . ?
C14 C17 1.494(6) . ?
C15 C16 1.387(6) . ?
F4 C34 1.316(5) . ?
F5 C34 1.320(5) . ?
F6 C34 1.326(6) . ?
N2 C28 1.450(4) . ?
C28 C29 1.382(5) . ?
C28 C33 1.384(5) . ?
C29 C30 1.382(6) . ?
C30 C31 1.381(6) . ?
C31 C32 1.385(5) . ?
C31 C34 1.497(5) . ?
C32 C33 1.375(6) . ?
Cl2 O15 1.384(4) . ?
Cl2 O16 1.446(4) . ?
Cl2 O17 1.449(4) . ?
Cl2 O18 1.408(4) . ?
Cl1 O6 1.412(4) . ?
Cl1 O7 1.382(6) . ?
Cl1 O8 1.420(6) . ?
Cl1 O9 1.431(3) . ?
