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#$Date: 2022-06-29 12:49:38 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105569.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_8105569
loop_
_publ_author_name
'Huang, Jian-Ping'
'Cheng, Li'
'Huang, Ying'
'Song, Xiu-Ying'
'Kang, Nian-Qian'
'Nie, Xu-Liang'
_publ_section_title
;
 Crystal structure of
 dichloro-tetrakis[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol-\kN]cadmium
 (II), C60H74CdCl6N12O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               143
_journal_paper_doi               10.1515/ncrs-2018-0236
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C60 H74 Cd Cl6 N12 O4'
_chemical_formula_sum            'C60 H74 Cd Cl6 N12 O4'
_chemical_formula_weight         1350.41
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.716(2)
_cell_angle_beta                 99.904(2)
_cell_angle_gamma                104.928(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1036(18)
_cell_length_b                   13.197(3)
_cell_length_c                   15.035(3)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.47
_cell_volume                     1708.0(6)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13223
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+0.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5840
_reflns_number_total             6307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0236_suppl.cif
_cod_data_source_block           3583_0m
_cod_database_code               8105569
_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   0.878
_shelx_estimated_absorpt_t_max   0.931
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
Cd1 Cd 0.5000 1.0000 0.0000 0.03639(7) Uani 1 2 d S . P . .
Cl1 Cl -0.23120(9) 1.35273(6) 0.52676(5) 0.0929(2) Uani 1 1 d . . . . .
Cl2 Cl -0.57033(10) 0.52341(6) 0.35450(7) 0.1165(3) Uani 1 1 d . . . . .
Cl5 Cl 0.25305(5) 1.01651(4) -0.11319(3) 0.05589(13) Uani 1 1 d . . . . .
O1 O 0.05634(15) 0.96609(10) 0.23303(9) 0.0548(3) Uani 1 1 d . . . . .
H1A H -0.0121 0.9790 0.2021 0.066 Uiso 1 1 d R U . . .
O2 O -0.11748(17) 0.82013(11) 0.01346(10) 0.0579(3) Uani 1 1 d . . . . .
H2A H -0.1516 0.8594 0.0436 0.087 Uiso 1 1 calc R U . . .
N1 N 0.43798(17) 1.09239(13) 0.11890(10) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.47618(18) 1.19795(15) 0.24845(11) 0.0584(4) Uani 1 1 d . . . . .
N3 N 0.32609(16) 1.13723(12) 0.22568(9) 0.0429(3) Uani 1 1 d . . . . .
N4 N 0.34688(17) 0.84504(12) 0.04255(11) 0.0498(4) Uani 1 1 d . . . . .
N5 N 0.27551(18) 0.72730(14) 0.13827(12) 0.0584(4) Uani 1 1 d . . . . .
N6 N 0.14943(16) 0.75439(11) 0.09364(10) 0.0431(3) Uani 1 1 d . . . . .
C1 C 0.5363(2) 1.16666(18) 0.18243(14) 0.0599(5) Uani 1 1 d . . . . .
H1 H 0.6401 1.1939 0.1796 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3067(2) 1.07656(15) 0.14813(12) 0.0452(4) Uani 1 1 d . . . . .
H2 H 0.2134 1.0296 0.1187 0.054 Uiso 1 1 calc R U . . .
C3 C 0.21368(19) 1.14558(14) 0.28094(11) 0.0402(4) Uani 1 1 d . . . . .
C4 C 0.2046(2) 1.24157(15) 0.30571(12) 0.0467(4) Uani 1 1 d . . . . .
H4 H 0.2756 1.3028 0.2852 0.056 Uiso 1 1 d R U . . .
C5 C 0.0963(2) 1.26796(14) 0.36061(12) 0.0456(4) Uani 1 1 d . . . . .
C6 C 0.1521(3) 1.33489(16) 0.44079(14) 0.0595(5) Uani 1 1 d . . . . .
H6 H 0.2585 1.3625 0.4607 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0520(3) 1.36130(17) 0.49184(15) 0.0668(6) Uani 1 1 d . . . . .
H7 H 0.0908 1.4060 0.5459 0.080 Uiso 1 1 calc R U . . .
C8 C -0.1042(3) 1.32136(16) 0.46234(14) 0.0579(5) Uani 1 1 d . . . . .
C9 C -0.1632(3) 1.25565(19) 0.38311(15) 0.0665(6) Uani 1 1 d . . . . .
H9 H -0.2698 1.2291 0.3633 0.080 Uiso 1 1 calc R U . . .
C10 C -0.0622(2) 1.22912(19) 0.33266(14) 0.0619(6) Uani 1 1 d . . . . .
H10 H -0.1020 1.1842 0.2788 0.074 Uiso 1 1 calc R U . . .
C11 C 0.1265(2) 1.04381(14) 0.30922(12) 0.0438(4) Uani 1 1 d . . . . .
H11 H 0.0429 1.0584 0.3366 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2236(3) 0.99458(17) 0.37980(14) 0.0612(5) Uani 1 1 d . . . . .
C13 C 0.3097(4) 1.0798(2) 0.45876(17) 0.0992(10) Uani 1 1 d . . . . .
H13A H 0.3593 1.0484 0.5069 0.149 Uiso 1 1 calc R U . . .
H13B H 0.2374 1.1118 0.4807 0.149 Uiso 1 1 calc R U . . .
H13C H 0.3866 1.1326 0.4382 0.149 Uiso 1 1 calc R U . . .
C14 C 0.1105(4) 0.9065(2) 0.4146(2) 0.0940(9) Uani 1 1 d . . . . .
H14A H 0.0588 0.8517 0.3656 0.141 Uiso 1 1 calc R U . . .
H14B H 0.0352 0.9344 0.4377 0.141 Uiso 1 1 calc R U . . .
H14C H 0.1663 0.8780 0.4622 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3381(3) 0.9481(2) 0.33860(19) 0.0858(8) Uani 1 1 d . . . . .
H15A H 0.4219 1.0043 0.3282 0.129 Uiso 1 1 calc R U . . .
H15B H 0.2858 0.9061 0.2820 0.129 Uiso 1 1 calc R U . . .
H15C H 0.3783 0.9047 0.3798 0.129 Uiso 1 1 calc R U . . .
C16 C 0.1960(2) 0.82465(15) 0.03734(13) 0.0480(4) Uani 1 1 d . . . . .
H16 H 0.1311 0.8550 -0.0003 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3884(2) 0.78405(16) 0.10498(15) 0.0581(5) Uani 1 1 d . . . . .
H17 H 0.4907 0.7825 0.1232 0.070 Uiso 1 1 calc R U . . .
C18 C -0.00033(19) 0.71639(13) 0.11715(12) 0.0416(4) Uani 1 1 d . . . . .
C19 C -0.0050(2) 0.67757(16) 0.19598(13) 0.0537(5) Uani 1 1 d . . . . .
H19 H 0.0884 0.6740 0.2303 0.064 Uiso 1 1 calc R U . . .
C20 C -0.1462(2) 0.63927(16) 0.23444(12) 0.0517(5) Uani 1 1 d . . . . .
C21 C -0.2344(3) 0.70590(18) 0.25371(15) 0.0646(6) Uani 1 1 d . . . . .
H21 H -0.2055 0.7757 0.2415 0.078 Uiso 1 1 calc R U . . .
C22 C -0.3642(3) 0.67068(19) 0.29060(17) 0.0718(6) Uani 1 1 d . . . . .
H22 H -0.4227 0.7161 0.3034 0.086 Uiso 1 1 calc R U . . .
C23 C -0.4060(3) 0.56759(18) 0.30822(15) 0.0671(6) Uani 1 1 d . . . . .
C24 C -0.3207(3) 0.49961(18) 0.29139(15) 0.0659(6) Uani 1 1 d . . . . .
H24 H -0.3503 0.4301 0.3042 0.079 Uiso 1 1 calc R U . . .
C25 C -0.1896(3) 0.53608(17) 0.25499(14) 0.0594(5) Uani 1 1 d . . . . .
H25 H -0.1299 0.4908 0.2442 0.071 Uiso 1 1 calc R U . . .
C26 C -0.1404(2) 0.72063(14) 0.04851(13) 0.0451(4) Uani 1 1 d . . . . .
H26 H -0.2260 0.7141 0.0813 0.054 Uiso 1 1 calc R U . . .
C27 C -0.1956(2) 0.63130(16) -0.03128(14) 0.0548(5) Uani 1 1 d . . . . .
C28 C -0.3516(3) 0.6396(2) -0.08298(19) 0.0879(8) Uani 1 1 d . . . . .
H28A H -0.3373 0.7060 -0.1076 0.132 Uiso 1 1 calc R U . . .
H28B H -0.4229 0.6350 -0.0422 0.132 Uiso 1 1 calc R U . . .
H28C H -0.3924 0.5831 -0.1316 0.132 Uiso 1 1 calc R U . . .
C29 C -0.2193(4) 0.52498(18) 0.00686(18) 0.0874(8) Uani 1 1 d . . . . .
H29A H -0.2582 0.4690 -0.0423 0.131 Uiso 1 1 calc R U . . .
H29B H -0.2925 0.5194 0.0465 0.131 Uiso 1 1 calc R U . . .
H29C H -0.1222 0.5198 0.0403 0.131 Uiso 1 1 calc R U . . .
C30 C -0.0832(3) 0.6410(2) -0.09681(15) 0.0739(6) Uani 1 1 d . . . . .
H30A H 0.0136 0.6325 -0.0660 0.111 Uiso 1 1 calc R U . . .
H30B H -0.0664 0.7093 -0.1181 0.111 Uiso 1 1 calc R U . . .
H30C H -0.1263 0.5873 -0.1475 0.111 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N1 Cd1 N1 180.0 2_675 .
N1 Cd1 N4 87.34(6) 2_675 2_675
N1 Cd1 N4 92.66(6) . 2_675
N1 Cd1 N4 92.66(6) 2_675 .
N1 Cd1 N4 87.34(6) . .
N4 Cd1 N4 180.00(7) 2_675 .
N1 Cd1 Cl5 88.75(4) 2_675 .
N1 Cd1 Cl5 91.25(4) . .
N4 Cd1 Cl5 90.91(4) 2_675 .
N4 Cd1 Cl5 89.09(4) . .
N1 Cd1 Cl5 91.25(4) 2_675 2_675
N1 Cd1 Cl5 88.75(4) . 2_675
N4 Cd1 Cl5 89.10(4) 2_675 2_675
N4 Cd1 Cl5 90.90(4) . 2_675
Cl5 Cd1 Cl5 180.00(2) . 2_675
C11 O1 H1A 112.8 . .
C26 O2 H2A 109.5 . .
C2 N1 C1 102.79(15) . .
C2 N1 Cd1 129.58(12) . .
C1 N1 Cd1 127.08(12) . .
C1 N2 N3 102.02(15) . .
C2 N3 N2 109.34(14) . .
C2 N3 C3 129.07(15) . .
N2 N3 C3 121.57(14) . .
C16 N4 C17 102.92(15) . .
C16 N4 Cd1 123.86(13) . .
C17 N4 Cd1 128.55(13) . .
C17 N5 N6 102.48(15) . .
C16 N6 N5 108.84(14) . .
C16 N6 C18 130.04(15) . .
N5 N6 C18 120.78(14) . .
N2 C1 N1 115.44(17) . .
N2 C1 H1 122.3 . .
N1 C1 H1 122.3 . .
N1 C2 N3 110.40(16) . .
N1 C2 H2 124.8 . .
N3 C2 H2 124.8 . .
C4 C3 N3 117.26(16) . .
C4 C3 C11 126.85(16) . .
N3 C3 C11 115.76(15) . .
C3 C4 C5 126.19(17) . .
C3 C4 H4 118.0 . .
C5 C4 H4 115.8 . .
C10 C5 C6 118.03(17) . .
C10 C5 C4 121.46(16) . .
C6 C5 C4 120.48(18) . .
C7 C6 C5 120.9(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C6 119.53(19) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 121.04(19) . .
C7 C8 Cl1 119.92(17) . .
C9 C8 Cl1 119.03(18) . .
C8 C9 C10 119.1(2) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C5 C10 C9 121.37(19) . .
C5 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
O1 C11 C3 111.54(14) . .
O1 C11 C12 107.81(15) . .
C3 C11 C12 115.12(15) . .
O1 C11 H11 107.3 . .
C3 C11 H11 107.3 . .
C12 C11 H11 107.3 . .
C14 C12 C13 109.2(2) . .
C14 C12 C15 109.0(2) . .
C13 C12 C15 110.5(2) . .
C14 C12 C11 107.30(19) . .
C13 C12 C11 108.39(18) . .
C15 C12 C11 112.23(18) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 N6 110.41(16) . .
N4 C16 H16 124.8 . .
N6 C16 H16 124.8 . .
N5 C17 N4 115.34(17) . .
N5 C17 H17 122.3 . .
N4 C17 H17 122.3 . .
C19 C18 N6 117.48(16) . .
C19 C18 C26 125.09(16) . .
N6 C18 C26 117.39(14) . .
C18 C19 C20 125.78(18) . .
C18 C19 H19 117.1 . .
C20 C19 H19 117.1 . .
C21 C20 C25 118.37(19) . .
C21 C20 C19 121.17(18) . .
C25 C20 C19 120.4(2) . .
C22 C21 C20 121.2(2) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 C21 119.0(2) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 121.7(2) . .
C24 C23 Cl2 119.51(17) . .
C22 C23 Cl2 118.8(2) . .
C23 C24 C25 118.9(2) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C20 120.9(2) . .
C24 C25 H25 119.5 . .
C20 C25 H25 119.5 . .
O2 C26 C18 111.52(15) . .
O2 C26 C27 109.31(15) . .
C18 C26 C27 115.52(15) . .
O2 C26 H26 106.7 . .
C18 C26 H26 106.7 . .
C27 C26 H26 106.7 . .
C30 C27 C29 110.6(2) . .
C30 C27 C28 108.60(19) . .
C29 C27 C28 109.0(2) . .
C30 C27 C26 112.58(17) . .
C29 C27 C26 108.97(17) . .
C28 C27 C26 106.92(18) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3281(15) 2_675
Cd1 N1 2.3281(15) .
Cd1 N4 2.3541(15) 2_675
Cd1 N4 2.3542(15) .
Cd1 Cl5 2.6424(6) .
Cd1 Cl5 2.6424(6) 2_675
Cl1 C8 1.740(2) .
Cl2 C23 1.739(2) .
O1 C11 1.425(2) .
O1 H1A 0.7737 .
O2 C26 1.425(2) .
O2 H2A 0.8200 .
N1 C2 1.315(2) .
N1 C1 1.344(2) .
N2 C1 1.306(2) .
N2 N3 1.366(2) .
N3 C2 1.329(2) .
N3 C3 1.445(2) .
N4 C16 1.317(2) .
N4 C17 1.343(2) .
N5 C17 1.303(2) .
N5 N6 1.369(2) .
N6 C16 1.334(2) .
N6 C18 1.439(2) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.324(3) .
C3 C11 1.502(2) .
C4 C5 1.481(2) .
C4 H4 0.9990 .
C5 C10 1.380(3) .
C5 C6 1.383(3) .
C6 C7 1.382(3) .
C6 H6 0.9300 .
C7 C8 1.364(3) .
C7 H7 0.9300 .
C8 C9 1.366(3) .
C9 C10 1.384(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.547(2) .
C11 H11 0.9800 .
C12 C14 1.527(3) .
C12 C13 1.530(3) .
C12 C15 1.533(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.324(3) .
C18 C26 1.512(2) .
C19 C20 1.483(3) .
C19 H19 0.9300 .
C20 C21 1.383(3) .
C20 C25 1.388(3) .
C21 C22 1.377(3) .
C21 H21 0.9300 .
C22 C23 1.371(3) .
C22 H22 0.9300 .
C23 C24 1.367(3) .
C24 C25 1.385(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.544(3) .
C26 H26 0.9800 .
C27 C30 1.526(3) .
C27 C29 1.528(3) .
C27 C28 1.531(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O2 0.93 2.24 2.799(2) 118.0 .
C16 H16 Cl5 0.93 2.93 3.5032(19) 121.6 .
C9 H9 N2 0.93 2.56 3.418(3) 153.9 1_455
C4 H4 Cl2 1.00 2.92 3.711(2) 136.7 1_665
O2 H2A Cl5 0.82 2.35 3.1635(15) 172.6 2_575
O1 H1A Cl5 0.77 2.38 3.1421(14) 167.9 2_575
