#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/28/4502812.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_4502812
loop_
_publ_author_name
'Bhattacharya, Suman'
'Saha, Binoy K.'
_publ_section_title
;
 Isostructurality in the Guest Free Forms and in the Clathrates of
 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              169
_journal_paper_doi               10.1021/cg2009144
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H33 Cl3 O3, 2(C8 H10)'
_chemical_formula_sum            'C49 H53 Cl3 O3'
_chemical_formula_weight         796.3
_chemical_name_common            '1Cl. p-xylene'
_chemical_name_systematic
;
 1,3,5-triethyl-2,4,6-tris(4-chlorophenoxy)methylbenzene, p-xylene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                64.153(9)
_cell_angle_beta                 71.764(9)
_cell_angle_gamma                77.321(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4401(10)
_cell_length_b                   15.6190(13)
_cell_length_c                   16.1505(15)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2697
_cell_measurement_theta_min      2.6335
_cell_volume                     2240.4(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
  1 omega  -75.00  -48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  179.0000  150.0000 27

  2 omega   -9.00   30.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022   77.0000  -30.0000 39

  3 omega   30.00   67.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022 -112.0000    5.0000 37

  4 omega  -50.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022  -77.0000   90.0000 57

  5 omega  -11.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022   77.0000  120.0000 100

  6 omega  -13.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022 -112.0000    5.0000 26

  7 omega   43.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022   77.0000  -30.0000 41

  8 omega   44.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022  179.0000   90.0000 51

  9 omega  -51.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9022  -77.0000 -150.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0108079000
_diffrn_orient_matrix_UB_12      -0.0238710000
_diffrn_orient_matrix_UB_13      -0.0305913000
_diffrn_orient_matrix_UB_21      -0.0043975000
_diffrn_orient_matrix_UB_22      0.0447070000
_diffrn_orient_matrix_UB_23      -0.0386460000
_diffrn_orient_matrix_UB_31      0.0709195000
_diffrn_orient_matrix_UB_32      0.0014177000
_diffrn_orient_matrix_UB_33      -0.0103642000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.4228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.64
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.3468
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2108
_reflns_number_total             12300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2009144_si_001.cif
_cod_data_source_block           1Cl.p-xylene
_cod_database_code               4502812
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 1.09670(12) 0.27832(8) 0.05852(8) 0.0930(5) Uani 1 1 d .
Cl3 Cl 1.87736(14) -0.65830(9) 0.63226(10) 0.1242(6) Uani 1 1 d .
Cl2 Cl 1.55563(15) 0.21153(9) 0.96237(10) 0.1235(6) Uani 1 1 d .
O1 O 1.1861(3) 0.05052(17) 0.43940(18) 0.0565(9) Uani 1 1 d .
O2 O 1.4581(3) -0.0002(2) 0.76857(19) 0.0633(9) Uani 1 1 d .
O3 O 1.5674(3) -0.29754(18) 0.63438(19) 0.0644(9) Uani 1 1 d .
C1 C 1.3245(4) -0.0233(3) 0.5514(3) 0.0403(11) Uani 1 1 d .
C4 C 1.3710(3) -0.1588(3) 0.7263(3) 0.0375(11) Uani 1 1 d .
C5 C 1.3781(3) -0.1876(3) 0.6538(3) 0.0389(11) Uani 1 1 d .
C6 C 1.3555(3) -0.1202(3) 0.5667(3) 0.0410(11) Uani 1 1 d .
C2 C 1.3114(3) 0.0061(3) 0.6235(3) 0.0399(11) Uani 1 1 d .
C3 C 1.3326(4) -0.0621(3) 0.7111(3) 0.0405(11) Uani 1 1 d .
C16 C 1.1704(4) 0.1064(3) 0.3495(3) 0.0485(12) Uani 1 1 d .
C14 C 1.3656(4) -0.1527(3) 0.4890(3) 0.0590(13) Uani 1 1 d .
H14A H 1.4331 -0.2072 0.4944 0.071 Uiso 1 1 calc R
H14B H 1.3966 -0.1017 0.4279 0.071 Uiso 1 1 calc R
C12 C 1.3987(4) -0.2300(2) 0.8203(3) 0.0533(12) Uani 1 1 d .
H12A H 1.4418 -0.1992 0.8439 0.064 Uiso 1 1 calc R
H12B H 1.4617 -0.2824 0.8101 0.064 Uiso 1 1 calc R
C7 C 1.3144(4) 0.0501(3) 0.4546(3) 0.0541(12) Uani 1 1 d .
H7A H 1.3238 0.1128 0.4494 0.065 Uiso 1 1 calc R
H7B H 1.3870 0.0354 0.4065 0.065 Uiso 1 1 calc R
C19 C 1.1246(5) 0.2106(3) 0.1718(3) 0.0575(13) Uani 1 1 d .
C9 C 1.4214(4) -0.2907(2) 0.6683(3) 0.0542(12) Uani 1 1 d .
H9A H 1.3945 -0.3321 0.7350 0.065 Uiso 1 1 calc R
H9B H 1.3807 -0.3088 0.6327 0.065 Uiso 1 1 calc R
C21 C 1.2594(4) 0.1695(3) 0.2801(3) 0.0660(15) Uani 1 1 d .
H21 H 1.3360 0.1772 0.2930 0.079 Uiso 1 1 calc R
C28 C 1.6325(5) -0.3850(3) 0.6372(3) 0.0554(13) Uani 1 1 d .
C8 C 1.3268(4) -0.0308(3) 0.7886(3) 0.0571(13) Uani 1 1 d .
H8A H 1.2565 0.0214 0.7886 0.069 Uiso 1 1 calc R
H8B H 1.3075 -0.0834 0.8502 0.069 Uiso 1 1 calc R
C10 C 1.2720(4) 0.1110(2) 0.6096(3) 0.0623(13) Uani 1 1 d .
H10A H 1.2994 0.1221 0.6559 0.075 Uiso 1 1 calc R
H10B H 1.3202 0.1514 0.5469 0.075 Uiso 1 1 calc R
C22 C 1.4732(5) 0.0469(3) 0.8196(3) 0.0571(13) Uani 1 1 d .
C33 C 1.5679(4) -0.4644(3) 0.6673(3) 0.0612(13) Uani 1 1 d .
H33 H 1.4739 -0.4616 0.6873 0.073 Uiso 1 1 calc R
C20 C 1.2356(4) 0.2218(3) 0.1911(3) 0.0678(15) Uani 1 1 d .
H20 H 1.2960 0.2648 0.1443 0.081 Uiso 1 1 calc R
C18 C 1.0339(4) 0.1482(3) 0.2409(4) 0.0706(15) Uani 1 1 d .
H18 H 0.9568 0.1415 0.2278 0.085 Uiso 1 1 calc R
C23 C 1.3768(4) 0.0601(3) 0.8939(3) 0.0561(13) Uani 1 1 d .
H23 H 1.2939 0.0352 0.9150 0.067 Uiso 1 1 calc R
C17 C 1.0574(4) 0.0958(3) 0.3293(3) 0.0608(14) Uani 1 1 d .
H17 H 0.9968 0.0529 0.3758 0.073 Uiso 1 1 calc R
C32 C 1.6443(5) -0.5498(3) 0.6679(3) 0.0717(15) Uani 1 1 d .
H32 H 1.6016 -0.6051 0.6915 0.086 Uiso 1 1 calc R
C30 C 1.8463(4) -0.4734(4) 0.6051(3) 0.0808(16) Uani 1 1 d .
H30 H 1.9404 -0.4769 0.5856 0.097 Uiso 1 1 calc R
C13 C 1.2713(4) -0.2705(3) 0.8956(3) 0.0746(15) Uani 1 1 d .
H13A H 1.2328 -0.3065 0.8756 0.112 Uiso 1 1 calc R
H13B H 1.2066 -0.2190 0.9039 0.112 Uiso 1 1 calc R
H13C H 1.2945 -0.3115 0.9547 0.112 Uiso 1 1 calc R
C27 C 1.5983(5) 0.0788(4) 0.7916(3) 0.0791(16) Uani 1 1 d .
H27 H 1.6655 0.0656 0.7440 0.095 Uiso 1 1 calc R
C24 C 1.4038(5) 0.1107(3) 0.9375(3) 0.0713(15) Uani 1 1 d .
H24 H 1.3380 0.1212 0.9873 0.086 Uiso 1 1 calc R
C31 C 1.7810(6) -0.5524(3) 0.6342(3) 0.0732(16) Uani 1 1 d .
C29 C 1.7724(5) -0.3886(3) 0.6049(3) 0.0724(15) Uani 1 1 d .
H29 H 1.8161 -0.3342 0.5832 0.087 Uiso 1 1 calc R
C25 C 1.5257(6) 0.1451(3) 0.9081(4) 0.0677(15) Uani 1 1 d .
C15 C 1.2325(4) -0.1802(3) 0.4918(3) 0.0856(16) Uani 1 1 d .
H15A H 1.2491 -0.2104 0.4483 0.128 Uiso 1 1 calc R
H15B H 1.1705 -0.1239 0.4739 0.128 Uiso 1 1 calc R
H15C H 1.1940 -0.2238 0.5549 0.128 Uiso 1 1 calc R
C11 C 1.1201(4) 0.1384(3) 0.6203(3) 0.0986(18) Uani 1 1 d .
H11A H 1.0931 0.1294 0.5733 0.148 Uiso 1 1 calc R
H11B H 1.0995 0.2042 0.6119 0.148 Uiso 1 1 calc R
H11C H 1.0720 0.0988 0.6825 0.148 Uiso 1 1 calc R
C34 C 1.3123(6) 0.3919(5) 0.6690(7) 0.104(2) Uani 1 1 d .
C26 C 1.6239(5) 0.1305(3) 0.8346(4) 0.0796(17) Uani 1 1 d .
H26 H 1.7069 0.1552 0.8140 0.095 Uiso 1 1 calc R
C42 C 0.6276(9) 0.5011(7) 0.9366(8) 0.110(3) Uani 1 1 d .
C38 C 1.1908(7) 0.5404(4) 0.6521(7) 0.126(3) Uani 1 1 d .
H38 H 1.1576 0.5992 0.6121 0.151 Uiso 1 1 calc R
C43 C 0.5199(18) 0.4676(5) 0.9302(6) 0.117(3) Uani 1 1 d .
H43 H 0.5316 0.4458 0.8830 0.140 Uiso 1 1 calc R
C36 C 1.2198(10) 0.4398(8) 0.7983(6) 0.173(6) Uani 1 1 d .
H36 H 1.2051 0.4270 0.8623 0.207 Uiso 1 1 calc R
C35 C 1.2961(9) 0.3698(5) 0.7629(10) 0.153(5) Uani 1 1 d .
H35 H 1.3331 0.3120 0.8020 0.183 Uiso 1 1 calc R
C44 C 0.6036(14) 0.5333(5) 1.0066(11) 0.117(3) Uani 1 1 d .
H44 H 0.6739 0.5570 1.0116 0.140 Uiso 1 1 calc R
C37 C 1.1696(8) 0.5223(9) 0.7423(8) 0.143(4) Uani 1 1 d .
C39 C 1.2609(8) 0.4743(6) 0.6158(4) 0.124(3) Uani 1 1 d .
H39 H 1.2722 0.4883 0.5519 0.149 Uiso 1 1 calc R
C41 C 1.0887(6) 0.6004(6) 0.7783(7) 0.304(6) Uani 1 1 d .
H41A H 1.1461 0.6491 0.7601 0.457 Uiso 1 1 calc R
H41B H 1.0574 0.5723 0.8462 0.457 Uiso 1 1 calc R
H41C H 1.0124 0.6280 0.7508 0.457 Uiso 1 1 calc R
C45 C 0.7635(6) 0.4985(4) 0.8680(4) 0.193(4) Uani 1 1 d .
H45A H 0.7723 0.4471 0.8485 0.290 Uiso 1 1 calc R
H45B H 0.8342 0.4888 0.8983 0.290 Uiso 1 1 calc R
H45C H 0.7705 0.5580 0.8133 0.290 Uiso 1 1 calc R
C40 C 1.3957(6) 0.3158(4) 0.6303(5) 0.214(4) Uani 1 1 d .
H40A H 1.4898 0.3265 0.6089 0.321 Uiso 1 1 calc R
H40B H 1.3644 0.3209 0.5783 0.321 Uiso 1 1 calc R
H40C H 1.3843 0.2531 0.6799 0.321 Uiso 1 1 calc R
C46 C 0.9918(7) 0.0991(5) 0.9431(8) 0.101(2) Uani 1 1 d .
C47 C 0.9679(6) 0.0333(10) 0.9150(5) 0.110(2) Uani 1 1 d .
H47 H 0.9453 0.0548 0.8574 0.132 Uiso 1 1 calc R
C48 C 1.0233(6) 0.0628(9) 1.0302(9) 0.115(2) Uani 1 1 d .
H48 H 1.0389 0.1048 1.0520 0.138 Uiso 1 1 calc R
C49 C 0.9819(5) 0.2042(4) 0.8790(4) 0.158(3) Uani 1 1 d .
H49A H 1.0241 0.2123 0.8144 0.237 Uiso 1 1 calc R
H49B H 1.0271 0.2381 0.8972 0.237 Uiso 1 1 calc R
H49C H 0.8884 0.2290 0.8848 0.237 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'
O O 0.0106 0.0060 '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
C16 O1 C7 115.6(3) . .
C22 O2 C8 118.3(4) . .
C28 O3 C9 117.4(3) . .
C6 C1 C7 119.9(4) . .
C2 C1 C6 120.5(4) . .
C2 C1 C7 119.5(4) . .
C5 C4 C12 121.3(4) . .
C3 C4 C5 118.4(3) . .
C3 C4 C12 120.3(4) . .
C4 C5 C9 119.1(4) . .
C6 C5 C4 120.3(4) . .
C6 C5 C9 120.4(4) . .
C1 C6 C14 120.5(4) . .
C5 C6 C1 120.1(4) . .
C5 C6 C14 119.4(4) . .
C1 C2 C3 119.1(4) . .
C1 C2 C10 121.3(4) . .
C3 C2 C10 119.6(4) . .
C4 C3 C8 118.5(4) . .
C2 C3 C4 121.5(4) . .
C2 C3 C8 119.9(4) . .
O1 C16 C21 124.5(4) . .
O1 C16 C17 116.3(4) . .
C21 C16 C17 119.2(4) . .
C6 C14 C15 113.9(3) . .
C4 C12 C13 113.4(3) . .
O1 C7 C1 109.9(3) . .
C20 C19 Cl1 119.1(4) . .
C20 C19 C18 120.3(4) . .
C18 C19 Cl1 120.6(4) . .
O3 C9 C5 105.8(3) . .
C16 C21 C20 120.2(4) . .
O3 C28 C29 115.5(4) . .
C33 C28 O3 124.2(4) . .
C33 C28 C29 120.3(4) . .
O2 C8 C3 106.5(3) . .
C11 C10 C2 112.1(3) . .
C23 C22 O2 125.2(5) . .
C23 C22 C27 120.6(5) . .
C27 C22 O2 114.2(5) . .
C28 C33 C32 119.4(4) . .
C19 C20 C21 120.1(4) . .
C17 C18 C19 119.7(4) . .
C22 C23 C24 119.3(5) . .
C18 C17 C16 120.4(4) . .
C31 C32 C33 120.1(4) . .
C31 C30 C29 119.9(4) . .
C22 C27 C26 119.7(5) . .
C25 C24 C23 120.2(5) . .
C32 C31 Cl3 120.5(5) . .
C32 C31 C30 120.7(4) . .
C30 C31 Cl3 118.7(5) . .
C30 C29 C28 119.6(4) . .
C24 C25 Cl2 119.3(5) . .
C24 C25 C26 120.7(5) . .
C26 C25 Cl2 119.9(5) . .
C35 C34 C40 116.8(8) . .
C39 C34 C35 120.1(8) . .
C39 C34 C40 123.1(10) . .
C25 C26 C27 119.3(5) . .
C43 C42 C45 119.0(16) . .
C44 C42 C43 117.1(7) . .
C44 C42 C45 123.8(15) . .
C37 C38 C39 121.2(8) . .
C44 C43 C42 120.2(8) 2_667 .
C37 C36 C35 121.4(11) . .
C34 C35 C36 116.7(9) . .
C42 C44 C43 122.7(8) . 2_667
C38 C37 C36 119.2(10) . .
C38 C37 C41 118.2(13) . .
C36 C37 C41 122.6(11) . .
C34 C39 C38 121.3(7) . .
C47 C46 C48 116.5(7) . .
C47 C46 C49 119.3(13) . .
C48 C46 C49 124.2(12) . .
C48 C47 C46 121.7(8) 2_757 .
C47 C48 C46 121.8(7) 2_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C19 1.750(4) .
Cl3 C31 1.744(4) .
Cl2 C25 1.747(5) .
O1 C16 1.370(4) .
O1 C7 1.433(3) .
O2 C8 1.445(4) .
O2 C22 1.380(5) .
O3 C9 1.446(4) .
O3 C28 1.374(4) .
C1 C6 1.402(5) .
C1 C2 1.387(5) .
C1 C7 1.502(4) .
C4 C5 1.404(5) .
C4 C3 1.404(5) .
C4 C12 1.512(4) .
C5 C6 1.396(4) .
C5 C9 1.506(4) .
C6 C14 1.513(5) .
C2 C3 1.401(4) .
C2 C10 1.531(4) .
C3 C8 1.511(5) .
C16 C21 1.371(4) .
C16 C17 1.379(5) .
C14 C15 1.525(4) .
C12 C13 1.528(4) .
C19 C20 1.355(5) .
C19 C18 1.374(5) .
C21 C20 1.380(5) .
C28 C33 1.366(5) .
C28 C29 1.386(5) .
C10 C11 1.525(4) .
C22 C23 1.366(5) .
C22 C27 1.370(5) .
C33 C32 1.393(5) .
C18 C17 1.371(5) .
C23 C24 1.381(5) .
C32 C31 1.357(5) .
C30 C31 1.368(5) .
C30 C29 1.378(5) .
C27 C26 1.381(6) .
C24 C25 1.354(5) .
C25 C26 1.373(6) .
C34 C35 1.363(9) .
C34 C39 1.306(7) .
C34 C40 1.553(8) .
C42 C43 1.387(8) .
C42 C44 1.363(9) .
C42 C45 1.507(8) .
C38 C37 1.311(9) .
C38 C39 1.369(8) .
C43 C44 1.370(8) 2_667
C36 C35 1.427(11) .
C36 C37 1.317(10) .
C44 C43 1.370(8) 2_667
C37 C41 1.548(10) .
C46 C47 1.383(8) .
C46 C48 1.386(8) .
C46 C49 1.513(7) .
C47 C48 1.369(7) 2_757
C48 C47 1.369(7) 2_757
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145054
