#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306416.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_4306416
loop_
_publ_author_name
'Mariappan Kadarkaraisamy'
'Gerald Caple'
'Andrea R. Gorden'
'Marie A. Squire'
'Andrew G. Sykes'
_publ_section_title
;
Large Amplitude, Proton- and Cation-Activated Latch-Type Mechanical
Switches: O-Protonated Amides Stabilized by Intramolecular, Low-Barrier
Hydrogen Bonds within Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11644
_journal_page_last               11655
_journal_paper_doi               10.1021/ic801238a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H30 Cl3 N O11'
_chemical_formula_sum            'C26 H30 Cl3 N O11'
_chemical_formula_weight         638.86
_chemical_name_common            '[AQNHC(CH=CH2)OH]ClO4.CH2Cl2-(8)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                87.03
_cell_angle_beta                 84.92
_cell_angle_gamma                87.69
_cell_formula_units_Z            2
_cell_length_a                   10.0567(4)
_cell_length_b                   11.4232(4)
_cell_length_c                   12.0954(5)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.0
_cell_volume                     1381.31(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2006)'
_computing_data_collection       'Bruker APEXII (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3(Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14010
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 2006'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+3.2722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                4401
_reflns_number_total             5049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801238a_si_003_07.cif
_cod_data_source_block           07089
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306416
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0413(3) 0.3305(3) 0.4470(3) 0.0239(7) Uani 1 1 d . . .
C2 C 1.1380(4) 0.4089(3) 0.4674(3) 0.0303(8) Uani 1 1 d . . .
H2 H 1.1722 0.4620 0.4098 0.036 Uiso 1 1 calc R . .
C3 C 1.1843(4) 0.4091(3) 0.5726(3) 0.0340(8) Uani 1 1 d . . .
H3 H 1.2494 0.4633 0.5864 0.041 Uiso 1 1 calc R . .
C4 C 1.1373(4) 0.3324(3) 0.6564(3) 0.0311(8) Uani 1 1 d . . .
H4 H 1.1688 0.3341 0.7281 0.037 Uiso 1 1 calc R . .
C5 C 1.0420(3) 0.2508(3) 0.6359(3) 0.0243(7) Uani 1 1 d . . .
C6 C 1.0002(3) 0.1633(3) 0.7264(3) 0.0277(8) Uani 1 1 d . . .
C7 C 0.9132(3) 0.0693(3) 0.6999(3) 0.0234(7) Uani 1 1 d . . .
C8 C 0.8831(4) -0.0195(3) 0.7822(3) 0.0297(8) Uani 1 1 d . . .
H8 H 0.9207 -0.0195 0.8515 0.036 Uiso 1 1 calc R . .
C9 C 0.7991(4) -0.1063(3) 0.7620(3) 0.0314(8) Uani 1 1 d . . .
H9 H 0.7780 -0.1656 0.8180 0.038 Uiso 1 1 calc R . .
C10 C 0.7446(4) -0.1084(3) 0.6605(3) 0.0280(7) Uani 1 1 d . . .
H10 H 0.6853 -0.1680 0.6478 0.034 Uiso 1 1 calc R . .
C11 C 0.7771(3) -0.0227(3) 0.5776(3) 0.0224(7) Uani 1 1 d . . .
C12 C 0.8620(3) 0.0675(3) 0.5963(3) 0.0207(7) Uani 1 1 d . . .
C13 C 0.8959(3) 0.1593(3) 0.5045(3) 0.0192(6) Uani 1 1 d . . .
H13 H 0.9367 0.1173 0.4386 0.023 Uiso 1 1 calc R . .
C14 C 0.9942(3) 0.2484(3) 0.5315(3) 0.0214(7) Uani 1 1 d . . .
C016 C 0.6376(4) -0.1049(3) 0.3254(3) 0.0317(8) Uani 1 1 d . . .
H01A H 0.7291 -0.1092 0.2878 0.038 Uiso 1 1 calc R . .
H01B H 0.5894 -0.1733 0.3049 0.038 Uiso 1 1 calc R . .
C018 C 0.6447(4) -0.1088(3) 0.4489(3) 0.0268(7) Uani 1 1 d . . .
H01C H 0.5548 -0.0936 0.4868 0.032 Uiso 1 1 calc R . .
H01D H 0.6781 -0.1872 0.4751 0.032 Uiso 1 1 calc R . .
C23 C 0.7311(3) 0.2168(3) 0.3732(3) 0.0227(7) Uani 1 1 d . . .
C21 C 0.6701(4) 0.0207(3) 0.0958(3) 0.0339(8) Uani 1 1 d . . .
H21A H 0.7406 -0.0392 0.1117 0.041 Uiso 1 1 calc R . .
H21B H 0.6482 0.0136 0.0182 0.041 Uiso 1 1 calc R . .
C20 C 0.8148(4) 0.1718(3) 0.0191(3) 0.0319(8) Uani 1 1 d . . .
H20A H 0.7761 0.1688 -0.0532 0.038 Uiso 1 1 calc R . .
H20B H 0.8947 0.1181 0.0182 0.038 Uiso 1 1 calc R . .
C22 C 0.5476(4) 0.0009(4) 0.1743(3) 0.0356(9) Uani 1 1 d . . .
H22A H 0.4794 0.0631 0.1587 0.043 Uiso 1 1 calc R . .
H22B H 0.5107 -0.0751 0.1594 0.043 Uiso 1 1 calc R . .
C19 C 0.8533(4) 0.2938(4) 0.0362(3) 0.0339(8) Uani 1 1 d . . .
H19A H 0.9049 0.3259 -0.0313 0.041 Uiso 1 1 calc R . .
H19B H 0.7722 0.3446 0.0508 0.041 Uiso 1 1 calc R . .
C16 C 1.0397(4) 0.4000(3) 0.2570(3) 0.0291(8) Uani 1 1 d . . .
H16A H 1.1278 0.3674 0.2278 0.035 Uiso 1 1 calc R . .
H16B H 1.0518 0.4801 0.2812 0.035 Uiso 1 1 calc R . .
C17 C 0.9446(4) 0.4043(3) 0.1687(3) 0.0316(8) Uani 1 1 d . . .
H17A H 0.8559 0.4344 0.1993 0.038 Uiso 1 1 calc R . .
H17B H 0.9770 0.4586 0.1065 0.038 Uiso 1 1 calc R . .
C26 C 0.3534(5) 0.3963(4) -0.0021(4) 0.0434(10) Uani 1 1 d . . .
H26B H 0.3187 0.4538 0.0528 0.052 Uiso 1 1 calc R . .
H26A H 0.3947 0.4402 -0.0682 0.052 Uiso 1 1 calc R . .
N1 N 0.7727(3) 0.2211(2) 0.4718(2) 0.0196(6) Uani 1 1 d . . .
O6 O 0.7341(2) -0.0203(2) 0.4738(2) 0.0258(5) Uani 1 1 d . . .
O4 O 0.7173(2) 0.1356(2) 0.10891(19) 0.0278(5) Uani 1 1 d . . .
O2 O 0.9860(2) 0.3273(2) 0.34907(19) 0.0245(5) Uani 1 1 d . . .
O7 O 0.7986(2) 0.1519(2) 0.30348(19) 0.0261(5) Uani 1 1 d . . .
H7 H 0.7628 0.1558 0.2432 0.031 Uiso 1 1 calc R . .
O3 O 0.9326(3) 0.2913(2) 0.1289(2) 0.0301(6) Uani 1 1 d . . .
O5 O 0.5704(2) 0.0006(2) 0.2892(2) 0.0302(6) Uani 1 1 d . . .
O1 O 1.0385(3) 0.1684(3) 0.8188(2) 0.0395(7) Uani 1 1 d . . .
Cl1 Cl 0.6371(3) 0.35969(18) -0.2545(2) 0.0334(5) Uani 0.823(8) 1 d P A 1
O8 O 0.6933(11) 0.4357(8) -0.1980(5) 0.156(5) Uani 0.823(8) 1 d P A 1
O9 O 0.6730(7) 0.3869(4) -0.3733(4) 0.0688(17) Uani 0.823(8) 1 d P A 1
O10 O 0.4877(5) 0.3826(5) -0.2474(5) 0.0814(19) Uani 0.823(8) 1 d P A 1
O11 O 0.6543(6) 0.2386(4) -0.2374(5) 0.0663(16) Uani 0.823(8) 1 d P A 1
O11' O 0.561(3) 0.444(2) -0.213(2) 0.072(7) Uiso 0.177(8) 1 d P A 2
O9' O 0.611(3) 0.360(3) -0.368(3) 0.071(8) Uiso 0.177(8) 1 d P A 2
O8' O 0.786(2) 0.354(2) -0.239(2) 0.071(7) Uiso 0.177(8) 1 d P A 2
O10' O 0.589(2) 0.2699(18) -0.1832(18) 0.052(6) Uiso 0.177(8) 1 d P A 2
Cl1' Cl 0.6108(10) 0.3728(9) -0.2731(9) 0.025(3) Uiso 0.177(8) 1 d P A 2
C25 C 0.5359(5) 0.3490(4) 0.4016(5) 0.0543(12) Uani 1 1 d . B 2
H25B H 0.5526 0.3581 0.4767 0.065 Uiso 1 1 calc R B 2
H25A H 0.4613 0.3889 0.3719 0.065 Uiso 1 1 calc R B 2
C24 C 0.6118(4) 0.2849(3) 0.3420(3) 0.0330(8) Uani 1 1 d . B 2
H24 H 0.5900 0.2793 0.2677 0.040 Uiso 1 1 calc R B 2
Cl2 Cl 0.47503(13) 0.30189(12) 0.05589(12) 0.0615(4) Uani 1 1 d . . .
Cl3 Cl 0.22110(12) 0.31584(11) -0.04052(10) 0.0530(3) Uani 1 1 d . . .
H98 H 0.735(3) 0.260(3) 0.520(3) 0.004(7) Uiso 1 1 d . . .
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'
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
O2 C1 C2 124.0(3) . . ?
O2 C1 C14 115.8(3) . . ?
C2 C1 C14 120.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C14 C5 C4 120.6(3) . . ?
C14 C5 C6 121.0(3) . . ?
C4 C5 C6 118.2(3) . . ?
O1 C6 C7 121.4(3) . . ?
O1 C6 C5 120.8(3) . . ?
C7 C6 C5 117.8(3) . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 C6 121.5(3) . . ?
C8 C7 C6 118.1(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
O6 C11 C10 124.1(3) . . ?
O6 C11 C12 115.2(3) . . ?
C10 C11 C12 120.6(3) . . ?
C7 C12 C11 118.6(3) . . ?
C7 C12 C13 121.9(3) . . ?
C11 C12 C13 119.5(3) . . ?
N1 C13 C12 110.0(2) . . ?
N1 C13 C14 109.2(2) . . ?
C12 C13 C14 115.0(3) . . ?
N1 C13 H13 107.4 . . ?
C12 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C5 C14 C1 118.7(3) . . ?
C5 C14 C13 122.4(3) . . ?
C1 C14 C13 118.8(3) . . ?
O5 C016 C018 110.6(3) . . ?
O5 C016 H01A 109.5 . . ?
C018 C016 H01A 109.5 . . ?
O5 C016 H01B 109.5 . . ?
C018 C016 H01B 109.5 . . ?
H01A C016 H01B 108.1 . . ?
O6 C018 C016 108.0(3) . . ?
O6 C018 H01C 110.1 . . ?
C016 C018 H01C 110.1 . . ?
O6 C018 H01D 110.1 . . ?
C016 C018 H01D 110.1 . . ?
H01C C018 H01D 108.4 . . ?
O7 C23 N1 117.7(3) . . ?
O7 C23 C24 120.9(3) . . ?
N1 C23 C24 121.3(3) . . ?
O4 C21 C22 109.3(3) . . ?
O4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O4 C20 C19 108.8(3) . . ?
O4 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O4 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O5 C22 C21 114.4(3) . . ?
O5 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
O5 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O3 C19 C20 108.5(3) . . ?
O3 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O3 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O2 C16 C17 108.4(3) . . ?
O2 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O3 C17 C16 110.5(3) . . ?
O3 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
Cl3 C26 Cl2 110.6(2) . . ?
Cl3 C26 H26B 109.5 . . ?
Cl2 C26 H26B 109.5 . . ?
Cl3 C26 H26A 109.5 . . ?
Cl2 C26 H26A 109.5 . . ?
H26B C26 H26A 108.1 . . ?
C23 N1 C13 123.1(3) . . ?
C23 N1 H98 123(2) . . ?
C13 N1 H98 113(2) . . ?
C11 O6 C018 118.4(3) . . ?
C21 O4 C20 112.3(3) . . ?
C1 O2 C16 118.2(3) . . ?
C23 O7 H7 109.5 . . ?
C17 O3 C19 112.1(3) . . ?
C016 O5 C22 112.0(3) . . ?
O8 Cl1 O11 123.5(6) . . ?
O8 Cl1 O9 107.9(4) . . ?
O11 Cl1 O9 106.8(3) . . ?
O8 Cl1 O10 110.2(6) . . ?
O11 Cl1 O10 105.1(3) . . ?
O9 Cl1 O10 101.0(4) . . ?
O9' Cl1' O11' 134(2) . . ?
O9' Cl1' O10' 123.1(19) . . ?
O11' Cl1' O10' 93.1(17) . . ?
O9' Cl1' O8' 106.6(17) . . ?
O11' Cl1' O8' 105.4(17) . . ?
O10' Cl1' O8' 83.2(11) . . ?
C24 C25 H25B 120.0 . . ?
C24 C25 H25A 120.0 . . ?
H25B C25 H25A 120.0 . . ?
C25 C24 C23 127.7(4) . . ?
C25 C24 H24 116.2 . . ?
C23 C24 H24 116.2 . . ?
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
C1 O2 1.355(4) . ?
C1 C2 1.394(5) . ?
C1 C14 1.415(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(5) . ?
C4 H4 0.9500 . ?
C5 C14 1.392(5) . ?
C5 C6 1.488(5) . ?
C6 O1 1.219(4) . ?
C6 C7 1.477(5) . ?
C7 C12 1.398(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 O6 1.362(4) . ?
C11 C12 1.404(5) . ?
C12 C13 1.513(4) . ?
C13 N1 1.476(4) . ?
C13 C14 1.514(4) . ?
C13 H13 1.0000 . ?
C016 O5 1.425(4) . ?
C016 C018 1.500(5) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C018 O6 1.440(4) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C23 O7 1.282(4) . ?
C23 N1 1.302(4) . ?
C23 C24 1.470(5) . ?
C21 O4 1.435(4) . ?
C21 C22 1.504(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 O4 1.453(4) . ?
C20 C19 1.491(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 O5 1.428(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 O3 1.430(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 O2 1.434(4) . ?
C16 C17 1.493(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O3 1.415(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C26 Cl3 1.756(5) . ?
C26 Cl2 1.766(4) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
N1 H98 0.81(3) . ?
O7 H7 0.8400 . ?
Cl1 O8 1.308(5) . ?
Cl1 O11 1.395(5) . ?
Cl1 O9 1.471(5) . ?
Cl1 O10 1.510(6) . ?
O11' Cl1' 1.19(3) . ?
O9' Cl1' 1.16(3) . ?
O8' Cl1' 1.84(3) . ?
O10' Cl1' 1.57(2) . ?
C25 C24 1.245(6) . ?
C25 H25B 0.9500 . ?
C25 H25A 0.9500 . ?
C24 H24 0.9500 . ?
