#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706521.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_7706521
loop_
_publ_author_name
'Asok, Nayanthara'
'Gaffen, Joshua R.'
'Pradhan, Ekadashi'
'Zeng, Tao'
'Baumgartner, Thomas'
_publ_section_title
;
 Structure-reactivity studies on hypervalent square-pyramidal
 dithieno[3,2-b:2',3'-d]phospholes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2243
_journal_page_last               2252
_journal_paper_doi               10.1039/d1dt00062d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H12 F5 O2 P S2, 0.5(C H Cl3)'
_chemical_formula_sum            'C28.5 H12.5 Cl1.5 F5 O2 P S2'
_chemical_formula_weight         630.18
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.018(5)
_cell_angle_beta                 106.995(6)
_cell_angle_gamma                93.965(6)
_cell_formula_units_Z            4
_cell_length_a                   11.358(2)
_cell_length_b                   14.516(2)
_cell_length_c                   16.549(3)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.60
_cell_volume                     2442.9(7)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14683
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         2.355
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1169
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0539
_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)+(0.0618P)²+8.3879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5548
_reflns_number_total             7920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00062d2.cif
_cod_data_source_block           compounddcopy
_cod_depositor_comments
;
Adding full bibliography for 7706518--7706522.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2442.8(7)
_cod_original_formula_moiety     '2(C28 H12 F5 O2 P S2), (C H Cl3)'
_cod_original_formula_sum        'C57 H25 Cl3 F10 O4 P2 S4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1260.36
_cod_database_code               7706521
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C028(H028)
2.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C010(H010), C014(H014), C015(H015), C018(H018),
 C01D(H01D), C01E(H01E), C01K(H01K), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01V(H01V), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P001 P 0.18749(11) 0.12426(8) 0.48689(7) 0.0239(3) Uani 1 1 d . . . . .
P002 P 0.67203(10) 0.68013(9) 0.95992(7) 0.0252(3) Uani 1 1 d . . . . .
S003 S 0.25398(11) -0.06344(9) 0.63957(8) 0.0312(3) Uani 1 1 d . . . . .
S004 S 0.01262(11) 0.09621(9) 0.67377(7) 0.0297(3) Uani 1 1 d . . . . .
S005 S 1.04340(11) 0.82079(10) 1.11673(8) 0.0345(3) Uani 1 1 d . . . . .
S006 S 0.79365(12) 0.97105(9) 1.14635(8) 0.0349(3) Uani 1 1 d . . . . .
Cl00 Cl 0.9025(3) 0.45542(18) 0.63178(14) 0.1013(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6593(2) 0.44369(18) 0.50818(13) 0.0967(8) Uani 1 1 d . . . . .
Cl2 Cl 0.8649(3) 0.3957(3) 0.44368(16) 0.1511(15) Uani 1 1 d . . . . .
F00A F 0.4699(2) 0.1438(2) 0.5372(2) 0.0395(7) Uani 1 1 d . . . . .
F00B F 0.8097(3) 0.6219(2) 0.82168(18) 0.0378(7) Uani 1 1 d . . . . .
O00C O 0.2449(3) 0.0730(2) 0.40132(19) 0.0257(7) Uani 1 1 d . . . . .
O00D O 0.0773(3) 0.1568(2) 0.41397(19) 0.0257(7) Uani 1 1 d . . . . .
F00E F 0.1634(3) 0.3421(2) 0.5636(2) 0.0417(7) Uani 1 1 d . . . . .
F00F F 0.4662(3) 0.7706(2) 0.8617(2) 0.0452(8) Uani 1 1 d . . . . .
O00G O 0.5271(3) 0.6489(2) 0.9596(2) 0.0279(7) Uani 1 1 d . . . . .
F00H F 0.7648(3) 0.6504(2) 0.66687(19) 0.0477(8) Uani 1 1 d . . . . .
O00I O 0.6824(3) 0.5595(2) 0.9291(2) 0.0309(8) Uani 1 1 d . . . . .
F00J F 0.6437(3) 0.2987(2) 0.6301(2) 0.0518(9) Uani 1 1 d . . . . .
F00K F 0.5707(3) 0.7355(3) 0.6066(2) 0.0534(9) Uani 1 1 d . . . . .
F00L F 0.3414(3) 0.4947(2) 0.6644(2) 0.0553(9) Uani 1 1 d . . . . .
F00M F 0.5828(3) 0.4758(2) 0.6969(2) 0.0563(10) Uani 1 1 d . . . . .
F00N F 0.4230(3) 0.7940(3) 0.7067(2) 0.0592(9) Uani 1 1 d . . . . .
C00O C 0.0210(4) 0.1689(3) 0.2637(3) 0.0239(10) Uani 1 1 d . . . . .
C00P C 0.2228(4) 0.0651(3) 0.2480(3) 0.0225(10) Uani 1 1 d . . . . .
C00Q C 0.0960(4) 0.1429(3) 0.3337(3) 0.0245(10) Uani 1 1 d . . . . .
C00R C 0.0494(4) 0.1430(3) 0.1830(3) 0.0256(10) Uani 1 1 d . . . . .
C00S C 0.1979(4) 0.0214(3) 0.5965(3) 0.0216(9) Uani 1 1 d . . . . .
C00T C 0.1913(4) 0.0942(3) 0.3271(3) 0.0241(10) Uani 1 1 d . . . . .
C00U C 0.2459(4) 0.0321(3) 0.5325(3) 0.0252(10) Uani 1 1 d . . . . .
C00V C 0.3197(4) 0.0131(3) 0.2412(3) 0.0277(10) Uani 1 1 d . . . . .
H00V H 0.366660 -0.002319 0.290132 0.033 Uiso 1 1 calc R . . . .
C00W C -0.0780(4) 0.2187(3) 0.2711(3) 0.0314(11) Uani 1 1 d . . . . .
H00W H -0.096263 0.235993 0.324489 0.038 Uiso 1 1 calc R . . . .
C00X C 0.3073(4) 0.2338(3) 0.5477(3) 0.0237(10) Uani 1 1 d . . . . .
C00Y C 0.5677(4) 0.5010(3) 0.8967(3) 0.0267(10) Uani 1 1 d . . . . .
C00Z C 0.8858(4) 0.7969(4) 1.0706(3) 0.0279(11) Uani 1 1 d . . . . .
C010 C 0.3440(4) -0.0885(4) 0.5716(3) 0.0318(11) Uani 1 1 d . . . . .
H010 H 0.396584 -0.134823 0.571613 0.038 Uiso 1 1 calc R . . . .
C011 C 0.5455(4) 0.3986(3) 0.8544(3) 0.0297(11) Uani 1 1 d . . . . .
C012 C 0.1507(4) 0.0888(3) 0.1749(3) 0.0250(10) Uani 1 1 d . . . . .
C013 C 0.4809(4) 0.5509(3) 0.9139(3) 0.0286(11) Uani 1 1 d . . . . .
C014 C -0.0091(4) 0.1956(4) 0.5689(3) 0.0307(11) Uani 1 1 d . . . . .
H014 H -0.037098 0.237789 0.537892 0.037 Uiso 1 1 calc R . . . .
C015 C 0.3459(5) -0.0155(4) 0.1624(3) 0.0326(11) Uani 1 1 d . . . . .
H015 H 0.410516 -0.050614 0.157633 0.039 Uiso 1 1 calc R . . . .
C016 C 0.7145(4) 0.6670(3) 0.7974(3) 0.0306(11) Uani 1 1 d . . . . .
C017 C 0.6423(4) 0.6973(3) 0.8517(3) 0.0276(10) Uani 1 1 d . . . . .
C018 C 0.3307(4) -0.0342(4) 0.5184(3) 0.0308(11) Uani 1 1 d . . . . .
H018 H 0.372251 -0.039119 0.476784 0.037 Uiso 1 1 calc R . . . .
C019 C 0.3541(4) 0.5088(4) 0.8862(3) 0.0302(11) Uani 1 1 d . . . . .
C01A C 0.3236(4) 0.4059(4) 0.8407(3) 0.0304(11) Uani 1 1 d . . . . .
C01B C 0.7896(4) 0.8552(3) 1.0827(3) 0.0263(10) Uani 1 1 d . . . . .
C01C C 0.2808(5) 0.3260(4) 0.5804(3) 0.0328(11) Uani 1 1 d . . . . .
C01D C -0.0248(4) 0.1688(4) 0.1133(3) 0.0332(11) Uani 1 1 d . . . . .
H01D H -0.008112 0.152492 0.059313 0.040 Uiso 1 1 calc R . . . .
C01E C 0.5812(4) 0.8636(4) 1.0484(3) 0.0337(12) Uani 1 1 d . . . . .
H01E H 0.495374 0.842369 1.021079 0.040 Uiso 1 1 calc R . . . .
C01F C 0.4324(4) 0.2292(3) 0.5657(3) 0.0289(11) Uani 1 1 d . . . . .
C01G C 0.8413(4) 0.7037(3) 1.0102(3) 0.0271(10) Uani 1 1 d . . . . .
C01H C 0.0865(4) 0.1417(3) 0.5577(3) 0.0248(10) Uani 1 1 d . . . . .
C01I C 0.5249(4) 0.3087(4) 0.6148(3) 0.0351(12) Uani 1 1 d . . . . .
C01J C 0.1067(4) 0.0843(3) 0.6095(3) 0.0260(11) Uani 1 1 d . . . . .
C01K C 0.2771(5) 0.0076(4) 0.0902(3) 0.0343(12) Uani 1 1 d . . . . .
H01K H 0.295622 -0.011911 0.036942 0.041 Uiso 1 1 calc R . . . .
C01L C 0.6721(4) 0.8038(3) 1.0330(3) 0.0265(10) Uani 1 1 d . . . . .
C01M C 0.5431(5) 0.7398(4) 0.8167(3) 0.0357(12) Uani 1 1 d . . . . .
C01N C 0.4200(4) 0.3498(3) 0.8254(3) 0.0291(11) Uani 1 1 d . . . . .
C01O C -0.0552(4) 0.1784(3) 0.6304(3) 0.0286(10) Uani 1 1 d . . . . .
H01O H -0.118091 0.208692 0.647259 0.034 Uiso 1 1 calc R . . . .
C01P C 0.1809(5) 0.0592(4) 0.0961(3) 0.0318(11) Uani 1 1 d . . . . .
H01P H 0.135473 0.074562 0.046772 0.038 Uiso 1 1 calc R . . . .
C01Q C 0.9385(4) 0.6497(4) 1.0029(3) 0.0309(11) Uani 1 1 d . . . . .
H01Q H 0.926070 0.584367 0.966057 0.037 Uiso 1 1 calc R . . . .
C01R C -0.1478(5) 0.2421(4) 0.2011(3) 0.0380(12) Uani 1 1 d . . . . .
H01R H -0.213910 0.275137 0.206552 0.046 Uiso 1 1 calc R . . . .
C01S C 1.0520(4) 0.7045(4) 1.0561(3) 0.0356(12) Uani 1 1 d . . . . .
H01S H 1.126818 0.681091 1.059269 0.043 Uiso 1 1 calc R . . . .
C01T C 0.3716(5) 0.4068(3) 0.6314(3) 0.0375(13) Uani 1 1 d . . . . .
C01U C 0.6913(5) 0.6803(4) 0.7163(3) 0.0361(13) Uani 1 1 d . . . . .
C01V C 0.3952(5) 0.2486(4) 0.7816(3) 0.0367(12) Uani 1 1 d . . . . .
H01V H 0.313783 0.214813 0.762292 0.044 Uiso 1 1 calc R . . . .
C01W C 0.5935(5) 0.7227(4) 0.6854(3) 0.0385(13) Uani 1 1 d . . . . .
C01X C 0.5199(5) 0.7528(4) 0.7361(3) 0.0376(12) Uani 1 1 d . . . . .
C01Y C 0.4934(5) 0.3976(4) 0.6476(3) 0.0398(14) Uani 1 1 d . . . . .
C01Z C 0.1970(5) 0.3634(4) 0.8093(3) 0.0385(13) Uani 1 1 d . . . . .
H01Z H 0.173315 0.295990 0.778507 0.046 Uiso 1 1 calc R . . . .
C020 C 0.4879(5) 0.1978(4) 0.7664(4) 0.0421(13) Uani 1 1 d . . . . .
H020 H 0.468374 0.130190 0.736197 0.051 Uiso 1 1 calc R . . . .
C021 C 0.6348(5) 0.9552(4) 1.1077(3) 0.0368(12) Uani 1 1 d . . . . .
H021 H 0.589618 1.004174 1.125434 0.044 Uiso 1 1 calc R . . . .
C022 C 0.2625(5) 0.5632(4) 0.9008(3) 0.0366(12) Uani 1 1 d . . . . .
H022 H 0.284251 0.630507 0.932776 0.044 Uiso 1 1 calc R . . . .
C023 C -0.1213(5) 0.2172(4) 0.1217(4) 0.0404(13) Uani 1 1 d . . . . .
H023 H -0.169519 0.233491 0.073757 0.048 Uiso 1 1 calc R . . . .
C024 C 0.1084(5) 0.4184(4) 0.8227(4) 0.0437(14) Uani 1 1 d . . . . .
H024 H 0.024927 0.388301 0.800823 0.052 Uiso 1 1 calc R . . . .
C025 C 0.6386(5) 0.3449(4) 0.8376(4) 0.0369(12) Uani 1 1 d . . . . .
H025 H 0.720391 0.377307 0.855409 0.044 Uiso 1 1 calc R . . . .
C026 C 0.6104(5) 0.2454(4) 0.7953(4) 0.0420(13) Uani 1 1 d . . . . .
H026 H 0.673054 0.209708 0.785938 0.050 Uiso 1 1 calc R . . . .
C027 C 0.1405(5) 0.5187(4) 0.8685(4) 0.0435(14) Uani 1 1 d . . . . .
H027 H 0.078786 0.555751 0.877284 0.052 Uiso 1 1 calc R . . . .
C028 C 0.8209(7) 0.4691(5) 0.5303(4) 0.068(2) Uani 1 1 d . . . . .
H028 H 0.843071 0.537837 0.536057 0.081 Uiso 1 1 calc R . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O00C P001 C00U 86.78(18) . . ?
O00C P001 C00X 97.82(17) . . ?
O00C P001 C01H 160.80(17) . . ?
O00D P001 O00C 88.07(15) . . ?
O00D P001 C00U 149.86(18) . . ?
O00D P001 C00X 104.86(19) . . ?
O00D P001 C01H 87.27(18) . . ?
C00U P001 C00X 105.2(2) . . ?
C00U P001 C01H 87.9(2) . . ?
C00X P001 C01H 101.37(19) . . ?
O00G P002 O00I 88.24(15) . . ?
O00G P002 C017 102.13(18) . . ?
O00G P002 C01G 152.7(2) . . ?
O00G P002 C01L 87.45(17) . . ?
O00I P002 C017 99.84(19) . . ?
O00I P002 C01G 86.35(19) . . ?
O00I P002 C01L 158.8(2) . . ?
C017 P002 C01L 101.3(2) . . ?
C01G P002 C017 105.2(2) . . ?
C01G P002 C01L 88.0(2) . . ?
C00S S003 C010 91.0(2) . . ?
C01O S004 C01J 90.5(2) . . ?
C00Z S005 C01S 90.8(2) . . ?
C01B S006 C021 90.8(2) . . ?
C00T O00C P001 113.1(3) . . ?
C00Q O00D P001 114.0(3) . . ?
C013 O00G P002 112.1(3) . . ?
C00Y O00I P002 111.8(3) . . ?
C00Q C00O C00R 117.1(4) . . ?
C00W C00O C00Q 122.9(4) . . ?
C00W C00O C00R 119.9(5) . . ?
C00V C00P C00T 121.6(4) . . ?
C00V C00P C012 121.0(4) . . ?
C012 C00P C00T 117.4(4) . . ?
O00D C00Q C00O 124.9(4) . . ?
C00T C00Q O00D 111.6(4) . . ?
C00T C00Q C00O 123.4(4) . . ?
C00O C00R C012 119.7(4) . . ?
C01D C00R C00O 117.4(4) . . ?
C01D C00R C012 122.9(4) . . ?
C00U C00S S003 113.4(4) . . ?
C00U C00S C01J 112.0(4) . . ?
C01J C00S S003 134.6(3) . . ?
O00C C00T C00P 125.5(4) . . ?
O00C C00T C00Q 112.3(4) . . ?
C00Q C00T C00P 122.1(5) . . ?
C00S C00U P001 113.7(3) . . ?
C00S C00U C018 110.4(5) . . ?
C018 C00U P001 135.9(4) . . ?
C015 C00V C00P 119.8(5) . . ?
C01R C00W C00O 120.5(4) . . ?
C01C C00X P001 123.1(4) . . ?
C01C C00X C01F 115.1(4) . . ?
C01F C00X P001 121.8(3) . . ?
O00I C00Y C011 124.4(4) . . ?
C013 C00Y O00I 112.1(4) . . ?
C013 C00Y C011 123.4(4) . . ?
C01B C00Z S005 133.0(3) . . ?
C01G C00Z S005 112.9(4) . . ?
C01G C00Z C01B 114.2(4) . . ?
C018 C010 S003 112.7(4) . . ?
C00Y C011 C01N 116.5(4) . . ?
C025 C011 C00Y 123.5(4) . . ?
C025 C011 C01N 120.0(4) . . ?
C00P C012 C00R 120.3(4) . . ?
C01P C012 C00P 117.6(4) . . ?
C01P C012 C00R 122.1(5) . . ?
O00G C013 C019 124.0(4) . . ?
C00Y C013 O00G 112.3(4) . . ?
C00Y C013 C019 123.7(4) . . ?
C01O C014 C01H 111.3(5) . . ?
C00V C015 C01K 120.2(5) . . ?
F00B C016 C017 120.9(4) . . ?
F00B C016 C01U 116.8(4) . . ?
C01U C016 C017 122.3(5) . . ?
C016 C017 P002 122.8(4) . . ?
C016 C017 C01M 114.9(4) . . ?
C01M C017 P002 122.2(3) . . ?
C010 C018 C00U 112.5(4) . . ?
C013 C019 C01A 116.1(4) . . ?
C022 C019 C013 123.0(4) . . ?
C022 C019 C01A 120.8(4) . . ?
C019 C01A C01N 120.3(4) . . ?
C01Z C01A C019 116.8(5) . . ?
C01Z C01A C01N 122.8(4) . . ?
C00Z C01B S006 133.2(3) . . ?
C01L C01B S006 114.1(4) . . ?
C01L C01B C00Z 112.7(4) . . ?
F00E C01C C00X 121.5(4) . . ?
F00E C01C C01T 115.9(4) . . ?
C01T C01C C00X 122.6(5) . . ?
C023 C01D C00R 121.8(5) . . ?
C021 C01E C01L 111.8(4) . . ?
F00A C01F C00X 120.7(4) . . ?
F00A C01F C01I 115.8(4) . . ?
C01I C01F C00X 123.5(4) . . ?
C00Z C01G P002 112.2(4) . . ?
C00Z C01G C01Q 111.7(4) . . ?
C01Q C01G P002 136.1(3) . . ?
C014 C01H P001 136.5(4) . . ?
C01J C01H P001 111.3(3) . . ?
C01J C01H C014 112.2(4) . . ?
F00J C01I C01F 120.2(5) . . ?
F00J C01I C01Y 120.8(4) . . ?
C01Y C01I C01F 118.9(5) . . ?
C00S C01J S004 132.3(4) . . ?
C01H C01J S004 112.6(4) . . ?
C01H C01J C00S 115.1(4) . . ?
C015 C01K C01P 120.6(4) . . ?
C01B C01L P002 112.7(3) . . ?
C01B C01L C01E 110.5(4) . . ?
C01E C01L P002 136.7(3) . . ?
F00F C01M C017 120.7(4) . . ?
F00F C01M C01X 116.5(5) . . ?
C01X C01M C017 122.7(5) . . ?
C011 C01N C01A 119.8(4) . . ?
C01V C01N C011 117.6(5) . . ?
C01V C01N C01A 122.6(4) . . ?
C014 C01O S004 113.4(4) . . ?
C01K C01P C012 120.9(5) . . ?
C01S C01Q C01G 111.8(4) . . ?
C00W C01R C023 120.3(5) . . ?
C01Q C01S S005 112.9(4) . . ?
F00L C01T C01C 120.6(5) . . ?
F00L C01T C01Y 119.8(4) . . ?
C01Y C01T C01C 119.6(5) . . ?
F00H C01U C016 119.8(5) . . ?
F00H C01U C01W 119.8(5) . . ?
C01W C01U C016 120.4(5) . . ?
C020 C01V C01N 121.3(5) . . ?
F00K C01W C01U 120.4(5) . . ?
F00K C01W C01X 120.3(5) . . ?
C01X C01W C01U 119.3(5) . . ?
F00N C01X C01M 119.4(5) . . ?
F00N C01X C01W 120.2(5) . . ?
C01W C01X C01M 120.4(5) . . ?
F00M C01Y C01I 119.7(5) . . ?
F00M C01Y C01T 120.1(5) . . ?
C01T C01Y C01I 120.2(4) . . ?
C024 C01Z C01A 121.4(5) . . ?
C01V C020 C026 121.1(5) . . ?
C01E C021 S006 112.8(4) . . ?
C027 C022 C019 120.2(5) . . ?
C01D C023 C01R 120.1(5) . . ?
C01Z C024 C027 120.8(5) . . ?
C026 C025 C011 120.5(5) . . ?
C025 C026 C020 119.6(5) . . ?
C022 C027 C024 120.0(5) . . ?
Cl00 C028 Cl1 110.6(4) . . ?
Cl2 C028 Cl00 110.4(4) . . ?
Cl2 C028 Cl1 111.7(4) . . ?
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
P001 O00C 1.714(3) . ?
P001 O00D 1.672(3) . ?
P001 C00U 1.804(5) . ?
P001 C00X 1.818(4) . ?
P001 C01H 1.843(4) . ?
P002 O00G 1.674(3) . ?
P002 O00I 1.689(4) . ?
P002 C017 1.821(5) . ?
P002 C01G 1.818(5) . ?
P002 C01L 1.828(5) . ?
S003 C00S 1.678(5) . ?
S003 C010 1.707(5) . ?
S004 C01J 1.696(4) . ?
S004 C01O 1.693(5) . ?
S005 C00Z 1.691(5) . ?
S005 C01S 1.702(5) . ?
S006 C01B 1.675(5) . ?
S006 C021 1.701(5) . ?
Cl00 C028 1.743(7) . ?
Cl1 C028 1.751(8) . ?
Cl2 C028 1.729(6) . ?
F00A C01F 1.330(5) . ?
F00B C016 1.329(6) . ?
O00C C00T 1.341(5) . ?
O00D C00Q 1.362(5) . ?
F00E C01C 1.333(6) . ?
F00F C01M 1.321(5) . ?
O00G C013 1.367(5) . ?
F00H C01U 1.336(5) . ?
O00I C00Y 1.365(5) . ?
F00J C01I 1.325(6) . ?
F00K C01W 1.327(6) . ?
F00L C01T 1.336(6) . ?
F00M C01Y 1.330(5) . ?
F00N C01X 1.328(6) . ?
C00O C00Q 1.395(7) . ?
C00O C00R 1.409(6) . ?
C00O C00W 1.393(7) . ?
C00P C00T 1.405(6) . ?
C00P C00V 1.389(7) . ?
C00P C012 1.402(7) . ?
C00Q C00T 1.345(7) . ?
C00R C012 1.454(7) . ?
C00R C01D 1.387(7) . ?
C00S C00U 1.369(6) . ?
C00S C01J 1.446(6) . ?
C00U C018 1.424(7) . ?
C00V C015 1.368(6) . ?
C00W C01R 1.352(7) . ?
C00X C01C 1.371(7) . ?
C00X C01F 1.375(7) . ?
C00Y C011 1.402(7) . ?
C00Y C013 1.309(7) . ?
C00Z C01B 1.449(7) . ?
C00Z C01G 1.363(6) . ?
C010 C018 1.338(7) . ?
C011 C01N 1.419(6) . ?
C011 C025 1.398(7) . ?
C012 C01P 1.392(6) . ?
C013 C019 1.406(6) . ?
C014 C01H 1.404(7) . ?
C014 C01O 1.351(7) . ?
C015 C01K 1.373(7) . ?
C016 C017 1.383(6) . ?
C016 C01U 1.366(7) . ?
C017 C01M 1.386(7) . ?
C019 C01A 1.414(7) . ?
C019 C022 1.381(7) . ?
C01A C01N 1.443(7) . ?
C01A C01Z 1.400(6) . ?
C01B C01L 1.362(6) . ?
C01C C01T 1.365(7) . ?
C01D C023 1.360(7) . ?
C01E C01L 1.423(7) . ?
C01E C021 1.353(7) . ?
C01F C01I 1.359(6) . ?
C01G C01Q 1.409(7) . ?
C01H C01J 1.355(7) . ?
C01I C01Y 1.354(8) . ?
C01K C01P 1.377(7) . ?
C01M C01X 1.357(7) . ?
C01N C01V 1.388(7) . ?
C01Q C01S 1.354(7) . ?
C01R C023 1.378(7) . ?
C01T C01Y 1.354(8) . ?
C01U C01W 1.354(8) . ?
C01V C020 1.365(8) . ?
C01W C01X 1.351(7) . ?
C01Z C024 1.353(8) . ?
C020 C026 1.384(7) . ?
C022 C027 1.361(7) . ?
C024 C027 1.382(8) . ?
C025 C026 1.363(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343838
