#------------------------------------------------------------------------------
#$Date: 2024-09-07 08:28:40 +0300 (Sat, 07 Sep 2024) $
#$Revision: 294673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023233
loop_
_publ_author_name
'Loukopoulos, Edward'
'Papatriantafyllopoulou, Constantina'
'Moushi, Eleni'
'Kitos, Alexandros A.'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Solvatomorphism in a series of copper(II) complexes with the
 5-phenylimidazole/perchlorate system as ligands.
;
_journal_coeditor_code           AW5090
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              347
_journal_page_last               359
_journal_paper_doi               10.1107/S2052520624005948
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C36 H32 Cl2 Cu N8 O8, C4 H10 O'
_chemical_formula_sum            'C40 H42 Cl2 Cu N8 O9'
_chemical_formula_weight         913.25
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.084(4)
_cell_angle_beta                 93.897(4)
_cell_angle_gamma                108.096(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6577(4)
_cell_length_b                   9.8396(4)
_cell_length_c                   12.8200(6)
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7910
_cell_measurement_theta_min      4.2850
_cell_volume                     1023.61(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al., 2020)'
_computing_publication_material
'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution
'SHELXT-2018/2 (Sheldrick, 2015); SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             473
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0311
_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)+(0.0370P)²+0.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4098
_reflns_number_total             4386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5090sup1.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 2023223--2023233.cif.'
_cod_database_code               2023233
_cod_database_fobs_code          2023233
_shelx_shelxl_version_number     2014/7
_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_min   0.880
_shelx_estimated_absorpt_t_max   0.937
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
Cu Cu 0.5000 0.5000 0.0000 0.01443(9) Uani 1 2 d S . P . .
N1A N 0.23606(17) 0.10513(15) 0.07610(11) 0.0159(3) Uani 1 1 d D . . . .
H1A H 0.232(3) 0.0184(12) 0.0797(17) 0.024 Uiso 1 1 d D U . . .
C2A C 0.3595(2) 0.19666(18) 0.03637(13) 0.0170(3) Uani 1 1 d . . . . .
H2A H 0.4490 0.1729 0.0095 0.020 Uiso 1 1 calc R U . . .
N3A N 0.33873(16) 0.32474(14) 0.03994(10) 0.0151(3) Uani 1 1 d . . . . .
C4A C 0.19500(19) 0.31291(17) 0.08347(12) 0.0149(3) Uani 1 1 d . . . . .
H4A H 0.1490 0.3886 0.0958 0.018 Uiso 1 1 calc R U . . .
C5A C 0.12830(19) 0.17613(17) 0.10639(12) 0.0137(3) Uani 1 1 d . . . . .
C6A C -0.02134(19) 0.10991(17) 0.15313(12) 0.0138(3) Uani 1 1 d . . . . .
C7A C -0.0473(2) -0.01865(18) 0.19543(14) 0.0195(3) Uani 1 1 d . . . . .
H7A H 0.0332 -0.0658 0.1938 0.023 Uiso 1 1 calc R U . . .
C8A C -0.1905(2) -0.07763(19) 0.23985(15) 0.0238(4) Uani 1 1 d . . . . .
H8A H -0.2077 -0.1656 0.2678 0.029 Uiso 1 1 calc R U . . .
C9A C -0.3084(2) -0.00990(19) 0.24389(14) 0.0220(4) Uani 1 1 d . . . . .
H9A H -0.4058 -0.0505 0.2749 0.026 Uiso 1 1 calc R U . . .
C10A C -0.2833(2) 0.11789(19) 0.20227(14) 0.0207(3) Uani 1 1 d . . . . .
H10A H -0.3638 0.1651 0.2050 0.025 Uiso 1 1 calc R U . . .
C11A C -0.1419(2) 0.17721(18) 0.15683(13) 0.0173(3) Uani 1 1 d . . . . .
H11A H -0.1266 0.2642 0.1279 0.021 Uiso 1 1 calc R U . . .
N1B N 0.13121(17) 0.42449(15) -0.24305(11) 0.0171(3) Uani 1 1 d D . . . .
H1B H 0.0292(13) 0.391(2) -0.2641(16) 0.026 Uiso 1 1 d D U . . .
C2B C 0.1915(2) 0.43359(17) -0.14255(13) 0.0169(3) Uani 1 1 d . . . . .
H2B H 0.1269 0.4040 -0.0873 0.020 Uiso 1 1 calc R U . . .
N3B N 0.35165(16) 0.48879(15) -0.13034(10) 0.0156(3) Uani 1 1 d . . . . .
C4B C 0.3952(2) 0.5160(2) -0.22964(14) 0.0255(4) Uani 1 1 d . . . . .
H4B H 0.5040 0.5567 -0.2457 0.031 Uiso 1 1 calc R U . . .
C5B C 0.2589(2) 0.4756(2) -0.30072(13) 0.0214(4) Uani 1 1 d . . . . .
C6B C 0.2275(5) 0.4518(4) -0.4167(2) 0.0176(12) Uani 0.5 1 d G . P A 1
C7B C 0.0841(5) 0.3549(4) -0.4720(3) 0.0222(12) Uani 0.5 1 d G . P A 1
H7B H 0.0042 0.2957 -0.4352 0.027 Uiso 0.5 1 calc R U P A 1
C8B C 0.0575(4) 0.3445(4) -0.5813(3) 0.0289(13) Uani 0.5 1 d G . P A 1
H8B H -0.0405 0.2783 -0.6191 0.035 Uiso 0.5 1 calc R U P A 1
C9B C 0.1744(4) 0.4311(4) -0.6352(2) 0.0242(11) Uani 0.5 1 d G . P A 1
H9B H 0.1562 0.4241 -0.7099 0.029 Uiso 0.5 1 calc R U P A 1
C10B C 0.3178(3) 0.5280(4) -0.5799(2) 0.0259(8) Uani 0.5 1 d G . P A 1
H10B H 0.3976 0.5872 -0.6167 0.031 Uiso 0.5 1 calc R U P A 1
C11B C 0.3443(3) 0.5383(3) -0.4706(2) 0.0218(8) Uani 0.5 1 d G . P A 1
H11B H 0.4424 0.6046 -0.4328 0.026 Uiso 0.5 1 calc R U P A 1
C6C C 0.2419(5) 0.4922(4) -0.4147(2) 0.0164(11) Uani 0.5 1 d G . P A 2
C7C C 0.1351(6) 0.3726(4) -0.4809(3) 0.0265(12) Uani 0.5 1 d G . P A 2
H7C H 0.0735 0.2909 -0.4519 0.032 Uiso 0.5 1 calc R U P A 2
C8C C 0.1184(5) 0.3724(3) -0.5896(3) 0.0319(14) Uani 0.5 1 d G . P A 2
H8C H 0.0454 0.2906 -0.6348 0.038 Uiso 0.5 1 calc R U P A 2
C9C C 0.2084(5) 0.4919(4) -0.6320(2) 0.0258(12) Uani 0.5 1 d G . P A 2
H9C H 0.1970 0.4917 -0.7062 0.031 Uiso 0.5 1 calc R U P A 2
C10C C 0.3152(4) 0.6115(3) -0.56579(19) 0.0264(8) Uani 0.5 1 d G . P A 2
H10C H 0.3768 0.6932 -0.5948 0.032 Uiso 0.5 1 calc R U P A 2
C11C C 0.3319(4) 0.6117(3) -0.45717(18) 0.0217(7) Uani 0.5 1 d G . P A 2
H11C H 0.4049 0.6935 -0.4119 0.026 Uiso 0.5 1 calc R U P A 2
Cl Cl 0.26988(5) 0.72337(4) 0.12601(3) 0.01654(10) Uani 1 1 d . . . . .
O1 O 0.39920(15) 0.66131(13) 0.13604(10) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.21253(17) 0.74779(16) 0.22694(11) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.13731(15) 0.62726(13) 0.05218(10) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.33199(16) 0.85956(13) 0.08722(12) 0.0271(3) Uani 1 1 d . . . . .
O5 O 0.5000 0.0000 0.5000 0.0568(7) Uani 1 2 d DS . P . .
C12A C 0.6054(6) -0.0650(5) 0.5269(4) 0.0401(10) Uani 0.5 1 d D . P B 1
H12A H 0.5910 -0.1481 0.4708 0.048 Uiso 0.5 1 calc R U P B 1
H12B H 0.5746 -0.1051 0.5924 0.048 Uiso 0.5 1 calc R U P B 1
C13A C 0.7838(6) 0.0207(7) 0.5451(5) 0.0426(13) Uani 0.5 1 d D U P B 1
H13A H 0.8470 -0.0425 0.5617 0.064 Uiso 0.5 1 calc R U P B 1
H13B H 0.8031 0.0993 0.6043 0.064 Uiso 0.5 1 calc R U P B 1
H13C H 0.8180 0.0615 0.4812 0.064 Uiso 0.5 1 calc R U P B 1
C12B C 0.6568(5) 0.0530(5) 0.5237(4) 0.0401(11) Uani 0.5 1 d D . P B 2
H12C H 0.6807 0.1339 0.5829 0.048 Uiso 0.5 1 calc R U P B 2
H12D H 0.7055 0.0937 0.4621 0.048 Uiso 0.5 1 calc R U P B 2
C13B C 0.7390(9) -0.0509(8) 0.5543(7) 0.069(2) Uani 0.5 1 d D U P B 2
H13D H 0.8576 -0.0027 0.5660 0.104 Uiso 0.5 1 calc R U P B 2
H13E H 0.7134 -0.1335 0.4975 0.104 Uiso 0.5 1 calc R U P B 2
H13F H 0.7001 -0.0849 0.6194 0.104 Uiso 0.5 1 calc R U P B 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3A Cu N3A 180.0 . 2_665 ?
N3A Cu N3B 89.00(5) . 2_665 ?
N3A Cu N3B 91.00(5) 2_665 2_665 ?
N3A Cu N3B 91.00(5) . . ?
N3A Cu N3B 89.00(5) 2_665 . ?
N3B Cu N3B 180.0 2_665 . ?
C2A N1A C5A 108.81(13) . . ?
C2A N1A H1A 121.5(15) . . ?
C5A N1A H1A 129.7(15) . . ?
N3A C2A N1A 110.30(14) . . ?
N3A C2A H2A 124.8 . . ?
N1A C2A H2A 124.8 . . ?
C2A N3A C4A 106.19(13) . . ?
C2A N3A Cu 124.72(11) . . ?
C4A N3A Cu 128.89(11) . . ?
C5A C4A N3A 109.94(14) . . ?
C5A C4A H4A 125.0 . . ?
N3A C4A H4A 125.0 . . ?
C4A C5A N1A 104.74(14) . . ?
C4A C5A C6A 131.12(15) . . ?
N1A C5A C6A 124.13(14) . . ?
C7A C6A C11A 118.68(15) . . ?
C7A C6A C5A 121.88(15) . . ?
C11A C6A C5A 119.44(14) . . ?
C8A C7A C6A 120.18(16) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9A C8A C7A 120.77(16) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C10A 119.35(16) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 120.54(16) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C10A C11A C6A 120.48(15) . . ?
C10A C11A H11A 119.8 . . ?
C6A C11A H11A 119.8 . . ?
C2B N1B C5B 108.59(14) . . ?
C2B N1B H1B 122.8(15) . . ?
C5B N1B H1B 128.6(15) . . ?
N3B C2B N1B 111.10(14) . . ?
N3B C2B H2B 124.5 . . ?
N1B C2B H2B 124.5 . . ?
C2B N3B C4B 105.49(14) . . ?
C2B N3B Cu 126.11(11) . . ?
C4B N3B Cu 127.74(11) . . ?
C5B C4B N3B 109.91(15) . . ?
C5B C4B H4B 125.0 . . ?
N3B C4B H4B 125.0 . . ?
C4B C5B N1B 104.91(15) . . ?
C4B C5B C6B 135.0(2) . . ?
N1B C5B C6B 118.9(2) . . ?
C4B C5B C6C 129.9(2) . . ?
N1B C5B C6C 125.0(2) . . ?
C7B C6B C11B 120.0 . . ?
C7B C6B C5B 123.0(2) . . ?
C11B C6B C5B 116.9(2) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C6B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C7C C6C C11C 120.0 . . ?
C7C C6C C5B 115.1(2) . . ?
C11C C6C C5B 124.7(2) . . ?
C6C C7C C8C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C10C C9C C8C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C9C C10C C11C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C10C C11C C6C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C6C C11C H11C 120.0 . . ?
O2 Cl O3 109.66(8) . . ?
O2 Cl O1 110.24(8) . . ?
O3 Cl O1 109.57(7) . . ?
O2 Cl O4 109.28(8) . . ?
O3 Cl O4 109.24(8) . . ?
O1 Cl O4 108.82(7) . . ?
C12B O5 C12B 180.0 2_656 . ?
C12A O5 C12A 180.0 2_656 . ?
O5 C12A C13A 118.8(4) . . ?
O5 C12A H12A 107.6 . . ?
C13A C12A H12A 107.6 . . ?
O5 C12A H12B 107.6 . . ?
C13A C12A H12B 107.6 . . ?
H12A C12A H12B 107.1 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O5 C12B C13B 115.5(4) . . ?
O5 C12B H12C 108.4 . . ?
C13B C12B H12C 108.4 . . ?
O5 C12B H12D 108.4 . . ?
C13B C12B H12D 108.4 . . ?
H12C C12B H12D 107.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
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
Cu N3A 2.0012(13) . ?
Cu N3A 2.0012(13) 2_665 ?
Cu N3B 2.0072(13) 2_665 ?
Cu N3B 2.0072(13) . ?
N1A C2A 1.342(2) . ?
N1A C5A 1.377(2) . ?
N1A H1A 0.851(9) . ?
C2A N3A 1.323(2) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.376(2) . ?
C4A C5A 1.367(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.463(2) . ?
C6A C7A 1.398(2) . ?
C6A C11A 1.400(2) . ?
C7A C8A 1.389(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.382(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(2) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
N1B C2B 1.339(2) . ?
N1B C5B 1.371(2) . ?
N1B H1B 0.852(9) . ?
C2B N3B 1.313(2) . ?
C2B H2B 0.9500 . ?
N3B C4B 1.386(2) . ?
C4B C5B 1.361(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.469(3) . ?
C5B C6C 1.493(3) . ?
C6B C7B 1.3900 . ?
C6B C11B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C6C C7C 1.3900 . ?
C6C C11C 1.3900 . ?
C7C C8C 1.3900 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.3900 . ?
C8C H8C 0.9500 . ?
C9C C10C 1.3900 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.3900 . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
Cl O2 1.4364(13) . ?
Cl O3 1.4370(12) . ?
Cl O1 1.4379(12) . ?
Cl O4 1.4441(13) . ?
O5 C12B 1.293(4) 2_656 ?
O5 C12B 1.293(4) . ?
O5 C12A 1.317(4) 2_656 ?
O5 C12A 1.317(4) . ?
C12A C13A 1.499(6) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12B C13B 1.489(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
