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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228368.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_7228368
loop_
_publ_author_name
'Rice, Craig'
'Jewsbury, R. A.'
'Dunmore, Rachel Ellen'
'Bullock, Samantha'
'Faulkner, Robert Allan'
_publ_section_title
;
 A Structural Study of Dithizone Coordination Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00580F
_journal_year                    2017
_chemical_formula_moiety         'C58 H56 Ag2 Cl2 Hg2 N16 O10 S4, 2(C3 H6 O)'
_chemical_formula_sum            'C64 H68 Ag2 Cl2 Hg2 N16 O12 S4'
_chemical_formula_weight         2069.40
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.8190(10)
_cell_angle_beta                 98.4200(10)
_cell_angle_gamma                107.7650(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7453(4)
_cell_length_b                   12.3139(4)
_cell_length_c                   14.0203(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.38
_cell_volume                     1851.22(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39414
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.792
_exptl_absorpt_coefficient_mu    4.910
_exptl_absorpt_correction_T_max  0.7914
_exptl_absorpt_correction_T_min  0.2441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+0.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9110
_reflns_number_total             10303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00580f2.cif
_cod_data_source_block           mo_Rachel_AgHg_Et2O_0m
_cod_database_code               7228368
_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   0.244
_shelx_estimated_absorpt_t_max   0.791
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
Hg1 Hg 0.03482(2) 0.72878(2) 1.10219(2) 0.01959(3) Uani 1 1 d . . . . .
Ag2 Ag -0.08855(2) 0.54520(2) 0.85288(2) 0.02612(4) Uani 1 1 d . . . . .
S1 S 0.17147(5) 0.67149(4) 1.21275(4) 0.01840(10) Uani 1 1 d . . . . .
S2 S -0.12418(5) 0.71149(4) 0.96341(4) 0.01821(10) Uani 1 1 d . . . . .
Cl1 Cl 0.23195(5) 0.56606(5) 0.93520(4) 0.02511(11) Uani 1 1 d . . . . .
N1 N -0.00390(16) 0.79485(15) 1.27164(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.04098(17) 0.75889(15) 1.34235(14) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.15196(17) 0.65999(15) 1.40239(14) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.22462(17) 0.59697(15) 1.39983(14) 0.0211(4) Uani 1 1 d . . . . .
H4' H 0.2632 0.5900 1.3510 0.025 Uiso 1 1 calc R U . . .
N5 N 0.07060(16) 0.90689(15) 0.95133(14) 0.0186(4) Uani 1 1 d . . . . .
N6 N 0.13540(16) 0.88538(14) 1.02110(13) 0.0178(4) Uani 1 1 d . . . . .
N7 N -0.10550(16) 0.86073(15) 0.84176(14) 0.0187(4) Uani 1 1 d . . . . .
N8 N -0.21837(16) 0.79212(15) 0.79497(14) 0.0201(4) Uani 1 1 d . . . . .
H8' H -0.2508 0.7237 0.8084 0.024 Uiso 1 1 calc R U . . .
O1 O -0.05316(18) 0.63584(15) 0.71540(13) 0.0378(4) Uani 1 1 d . . . . .
O3 O 0.1933(2) 0.45231(18) 0.86955(19) 0.0677(8) Uani 1 1 d . . . . .
O4 O 0.3046(2) 0.64721(18) 0.89058(18) 0.0585(6) Uani 1 1 d . . . . .
O5 O 0.2995(2) 0.5682(3) 1.02757(18) 0.0801(9) Uani 1 1 d . . . . .
O6 O 0.65022(15) 0.51017(15) 0.75173(13) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.1714(2) 0.5444(2) 1.55077(18) 0.0287(5) Uani 1 1 d . . . . .
H1 H 0.1144 0.5849 1.5492 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1878(2) 0.4883(2) 1.6261(2) 0.0346(6) Uani 1 1 d . . . . .
H2 H 0.1425 0.4915 1.6768 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2693(2) 0.4281(2) 1.6281(2) 0.0354(6) Uani 1 1 d . . . . .
H3 H 0.2803 0.3902 1.6800 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3346(2) 0.4232(2) 1.5545(2) 0.0347(6) Uani 1 1 d . . . . .
H4 H 0.3899 0.3807 1.5553 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3206(2) 0.4799(2) 1.47889(19) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.3664 0.4769 1.4286 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2390(2) 0.54076(18) 1.47772(16) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.11986(19) 0.69753(17) 1.32437(16) 0.0186(4) Uani 1 1 d . . . . .
C8 C -0.05021(19) 0.83222(17) 0.91649(16) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.25954(19) 0.96148(18) 1.05049(16) 0.0182(4) Uani 1 1 d . . . . .
C10 C 0.3025(2) 1.06665(18) 1.02194(18) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.2480 1.0910 0.9811 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4248(2) 1.1349(2) 1.05344(19) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.4546 1.2061 1.0334 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4616(2) 0.9976(2) 1.1427(2) 0.0332(6) Uani 1 1 d . . . . .
H12 H 0.5161 0.9744 1.1848 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3395(2) 0.9272(2) 1.11075(18) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.3106 0.8555 1.1302 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5047(2) 1.1007(2) 1.1139(2) 0.0324(6) Uani 1 1 d . . . . .
H15 H 0.5888 1.1483 1.1355 0.039 Uiso 1 1 calc R U . . .
C16 C -0.2865(2) 0.82806(18) 0.72411(16) 0.0194(4) Uani 1 1 d . . . . .
C17 C -0.4049(2) 0.7542(2) 0.67766(19) 0.0287(5) Uani 1 1 d . . . . .
H17 H -0.4368 0.6796 0.6918 0.034 Uiso 1 1 calc R U . . .
C18 C -0.2391(2) 0.93688(19) 0.70301(17) 0.0230(5) Uani 1 1 d . . . . .
H18 H -0.1578 0.9874 0.7342 0.028 Uiso 1 1 calc R U . . .
C19 C -0.3124(2) 0.9707(2) 0.63556(19) 0.0295(5) Uani 1 1 d . . . . .
H19 H -0.2806 1.0449 0.6209 0.035 Uiso 1 1 calc R U . . .
C20 C -0.4302(2) 0.8983(2) 0.5897(2) 0.0349(6) Uani 1 1 d . . . . .
H20 H -0.4794 0.9227 0.5440 0.042 Uiso 1 1 calc R U . . .
C21 C -0.4768(2) 0.7894(2) 0.6106(2) 0.0359(6) Uani 1 1 d . . . . .
H21 H -0.5579 0.7389 0.5789 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0890(2) 0.85183(18) 1.29661(17) 0.0210(4) Uani 1 1 d . . . . .
C23 C -0.1565(3) 0.8768(3) 1.2211(2) 0.0376(6) Uani 1 1 d . . . . .
H23 H -0.1432 0.8596 1.1556 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1076(3) 0.8795(3) 1.3920(2) 0.0437(7) Uani 1 1 d . . . . .
H24 H -0.0611 0.8630 1.4453 0.052 Uiso 1 1 calc R U . . .
C25 C -0.2440(3) 0.9270(3) 1.2397(2) 0.0425(7) Uani 1 1 d . . . . .
H25 H -0.2916 0.9427 1.1865 0.051 Uiso 1 1 calc R U . . .
C26 C -0.2625(2) 0.9538(2) 1.3332(2) 0.0366(6) Uani 1 1 d . . . . .
H26 H -0.3227 0.9884 1.3456 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1941(3) 0.9310(3) 1.4092(2) 0.0503(8) Uani 1 1 d . . . . .
H27 H -0.2063 0.9508 1.4749 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0202(2) 0.7174(2) 0.69545(19) 0.0290(5) Uani 1 1 d . . . . .
C29 C 0.1506(3) 0.7678(3) 0.7511(2) 0.0436(7) Uani 1 1 d . . . . .
H29A H 0.1670 0.8475 0.7909 0.065 Uiso 1 1 calc R U . . .
H29B H 0.2046 0.7706 0.7039 0.065 Uiso 1 1 calc R U . . .
H29C H 0.1659 0.7183 0.7952 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0186(2) 0.7707(2) 0.6143(2) 0.0344(6) Uani 1 1 d . . . . .
H30A H -0.1068 0.7321 0.5867 0.052 Uiso 1 1 calc R U . . .
H30B H 0.0263 0.7600 0.5617 0.052 Uiso 1 1 calc R U . . .
H30C H -0.0009 0.8549 0.6415 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5674(2) 0.4594(2) 0.78846(19) 0.0272(5) Uani 1 1 d . . . . .
C31 C 0.5191(3) 0.5265(3) 0.8615(2) 0.0438(7) Uani 1 1 d . . . . .
H31A H 0.5851 0.5986 0.9003 0.066 Uiso 1 1 calc R U . . .
H31B H 0.4870 0.4783 0.9062 0.066 Uiso 1 1 calc R U . . .
H31C H 0.4532 0.5470 0.8263 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5110(3) 0.3284(2) 0.7603(2) 0.0455(7) Uani 1 1 d . . . . .
H33A H 0.5402 0.2962 0.7032 0.068 Uiso 1 1 calc R U . . .
H33B H 0.4216 0.3058 0.7427 0.068 Uiso 1 1 calc R U . . .
H33C H 0.5343 0.2972 0.8166 0.068 Uiso 1 1 calc R U . . .
O2 O 0.1273(7) 0.603(3) 0.9502(7) 0.051(4) Uani 0.78(7) 1 d . . P A 1
O2' O 0.117(2) 0.557(5) 0.9601(19) 0.036(5) Uani 0.22(7) 1 d . . P A 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
Cl Cl 0.1484 0.1585 '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'
Ag Ag -0.8971 1.1015 '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
S1 Hg1 S2 159.310(18) . .
S1 Hg1 N6 115.81(4) . .
S2 Hg1 N6 76.06(4) . .
S1 Hg1 N1 75.68(4) . .
S2 Hg1 N1 115.28(4) . .
N6 Hg1 N1 117.17(6) . .
O1 Ag2 S1 108.72(4) . 2_567
O1 Ag2 S2 97.44(5) . .
S1 Ag2 S2 142.303(18) 2_567 .
O1 Ag2 O2 100.7(6) . .
S1 Ag2 O2 108.7(7) 2_567 .
S2 Ag2 O2 92.0(4) . .
O1 Ag2 O2' 110.9(10) . .
S1 Ag2 O2' 97.0(11) 2_567 .
S2 Ag2 O2' 98.4(7) . .
C7 S1 Hg1 101.09(7) . .
C7 S1 Ag2 104.84(7) . 2_567
Hg1 S1 Ag2 100.40(2) . 2_567
C8 S2 Hg1 101.14(7) . .
C8 S2 Ag2 101.56(7) . .
Hg1 S2 Ag2 93.927(18) . .
O5 Cl1 O4 110.20(16) . .
O5 Cl1 O2' 99.9(13) . .
O4 Cl1 O2' 130(2) . .
O5 Cl1 O3 110.73(18) . .
O4 Cl1 O3 108.22(14) . .
O2' Cl1 O3 96.4(16) . .
O5 Cl1 O2 109.6(5) . .
O4 Cl1 O2 106.9(12) . .
O3 Cl1 O2 111.1(8) . .
N2 N1 C22 113.39(18) . .
N2 N1 Hg1 117.85(13) . .
C22 N1 Hg1 127.77(14) . .
N1 N2 C7 117.98(18) . .
C7 N3 N4 120.25(19) . .
N3 N4 C6 118.23(18) . .
N3 N4 H4' 120.9 . .
C6 N4 H4' 120.9 . .
N6 N5 C8 117.49(17) . .
N5 N6 C9 114.89(17) . .
N5 N6 Hg1 118.88(13) . .
C9 N6 Hg1 126.05(13) . .
C8 N7 N8 118.81(17) . .
N7 N8 C16 120.29(17) . .
N7 N8 H8' 119.9 . .
C16 N8 H8' 119.9 . .
C28 O1 Ag2 140.58(18) . .
C2 C1 C6 119.4(2) . .
C2 C1 H1 120.3 . .
C6 C1 H1 120.3 . .
C3 C2 C1 120.6(2) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.6(2) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.3(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 120.3(2) . .
C5 C6 N4 118.7(2) . .
C1 C6 N4 120.9(2) . .
N3 C7 N2 110.56(18) . .
N3 C7 S1 123.81(16) . .
N2 C7 S1 125.63(15) . .
N7 C8 N5 111.49(17) . .
N7 C8 S2 122.65(16) . .
N5 C8 S2 125.86(16) . .
C13 C9 C10 119.8(2) . .
C13 C9 N6 116.83(18) . .
C10 C9 N6 123.32(19) . .
C11 C10 C9 119.5(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C15 120.6(2) . .
C10 C11 H11 119.7 . .
C15 C11 H11 119.7 . .
C15 C12 C13 120.5(2) . .
C15 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C9 C13 C12 119.9(2) . .
C9 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C12 C15 C11 119.6(2) . .
C12 C15 H15 120.2 . .
C11 C15 H15 120.2 . .
C17 C16 C18 120.2(2) . .
C17 C16 N8 118.48(19) . .
C18 C16 N8 121.3(2) . .
C16 C17 C21 120.0(2) . .
C16 C17 H17 120.0 . .
C21 C17 H17 120.0 . .
C16 C18 C19 119.0(2) . .
C16 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 121.1(2) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.6(2) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C17 120.1(2) . .
C20 C21 H21 120.0 . .
C17 C21 H21 120.0 . .
C23 C22 C24 119.2(2) . .
C23 C22 N1 117.6(2) . .
C24 C22 N1 123.2(2) . .
C22 C23 C25 120.3(2) . .
C22 C23 H23 119.8 . .
C25 C23 H23 119.8 . .
C27 C24 C22 119.6(3) . .
C27 C24 H24 120.2 . .
C22 C24 H24 120.2 . .
C26 C25 C23 120.5(3) . .
C26 C25 H25 119.8 . .
C23 C25 H25 119.8 . .
C25 C26 C27 119.6(2) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C24 120.8(3) . .
C26 C27 H27 119.6 . .
C24 C27 H27 119.6 . .
O1 C28 C29 121.3(2) . .
O1 C28 C30 120.5(2) . .
C29 C28 C30 118.2(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O6 C32 C31 120.8(2) . .
O6 C32 C33 121.2(2) . .
C31 C32 C33 118.0(2) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Cl1 O2 Ag2 134.4(6) . .
Cl1 O2' Ag2 130.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.4185(5) .
Hg1 S2 2.4200(5) .
Hg1 N6 2.4966(16) .
Hg1 N1 2.5158(18) .
Ag2 O1 2.4275(17) .
Ag2 S1 2.4789(5) 2_567
Ag2 S2 2.5083(6) .
Ag2 O2 2.514(6) .
Ag2 O2' 2.60(2) .
S1 C7 1.768(2) .
S1 Ag2 2.4789(5) 2_567
S2 C8 1.773(2) .
Cl1 O5 1.407(2) .
Cl1 O4 1.4101(19) .
Cl1 O2' 1.42(2) .
Cl1 O3 1.422(2) .
Cl1 O2 1.461(10) .
N1 N2 1.269(2) .
N1 C22 1.432(3) .
N2 C7 1.385(3) .
N3 C7 1.314(3) .
N3 N4 1.317(2) .
N4 C6 1.415(3) .
N4 H4' 0.8800 .
N5 N6 1.268(2) .
N5 C8 1.389(3) .
N6 C9 1.421(3) .
N7 C8 1.312(3) .
N7 N8 1.325(2) .
N8 C16 1.404(3) .
N8 H8' 0.8800 .
O1 C28 1.215(3) .
O6 C32 1.224(3) .
C1 C2 1.387(3) .
C1 C6 1.387(3) .
C1 H1 0.9500 .
C2 C3 1.378(4) .
C2 H2 0.9500 .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C5 1.391(3) .
C4 H4 0.9500 .
C5 C6 1.385(3) .
C5 H5 0.9500 .
C9 C13 1.384(3) .
C9 C10 1.395(3) .
C10 C11 1.380(3) .
C10 H10 0.9500 .
C11 C15 1.385(4) .
C11 H11 0.9500 .
C12 C15 1.376(3) .
C12 C13 1.385(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15 H15 0.9500 .
C16 C17 1.388(3) .
C16 C18 1.391(3) .
C17 C21 1.389(3) .
C17 H17 0.9500 .
C18 C19 1.392(3) .
C18 H18 0.9500 .
C19 C20 1.377(4) .
C19 H19 0.9500 .
C20 C21 1.389(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.367(3) .
C22 C24 1.382(3) .
C23 C25 1.382(3) .
C23 H23 0.9500 .
C24 C27 1.380(4) .
C24 H24 0.9500 .
C25 C26 1.357(4) .
C25 H25 0.9500 .
C26 C27 1.364(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.493(4) .
C28 C30 1.498(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 C31 1.480(4) .
C32 C33 1.493(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203550
