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#$Date: 2023-05-23 12:34:57 +0300 (Tue, 23 May 2023) $
#$Revision: 283969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107261.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_8107261
loop_
_publ_author_name
'Zhang, Yanjun'
'Li, Mei'
_publ_section_title
;
 Crystal structure of
 dichlorido-tetrakis((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ
 1 N)cadmium(II), C60H68O4N12Cl10Cd
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1515/ncrs-2022-0322
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C60 H68 Cd Cl10 N12 O4'
_chemical_formula_weight         1488.16
_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   geom
_cell_angle_alpha                92.113(3)
_cell_angle_beta                 99.047(3)
_cell_angle_gamma                106.492(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9686(15)
_cell_length_b                   13.554(2)
_cell_length_c                   15.365(3)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.69
_cell_volume                     1762.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9011
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         1.981
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0436
_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)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5112
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0322_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107261
_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   0.767
_shelx_estimated_absorpt_t_max   0.901
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
C1 C -0.1848(4) 0.0788(3) 0.6469(2) 0.0426(9) Uani 1 1 d . . . . .
H1 H -0.281390 0.033638 0.619901 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0505(5) 0.1665(3) 0.6764(3) 0.0594(11) Uani 1 1 d . . . . .
H2 H 0.156000 0.194307 0.671532 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2730(4) 0.1417(3) 0.7790(2) 0.0350(8) Uani 1 1 d . . . . .
C4 C -0.3702(4) 0.0414(3) 0.8052(2) 0.0404(8) Uani 1 1 d . . . . .
H4 H -0.454707 0.055959 0.832026 0.048 Uiso 1 1 calc R U . . .
C5 C -0.2809(5) -0.0133(3) 0.8728(2) 0.0581(11) Uani 1 1 d . . . . .
C6 C -0.1923(7) 0.0642(4) 0.9510(3) 0.0901(17) Uani 1 1 d . . . . .
H6A H -0.148269 0.029440 0.997029 0.135 Uiso 1 1 calc R U . . .
H6B H -0.263750 0.095952 0.972798 0.135 Uiso 1 1 calc R U . . .
H6C H -0.108830 0.116321 0.932416 0.135 Uiso 1 1 calc R U . . .
C7 C -0.4035(7) -0.1011(4) 0.9039(3) 0.0884(16) Uani 1 1 d . . . . .
H7A H -0.459655 -0.149940 0.854488 0.133 Uiso 1 1 calc R U . . .
H7B H -0.476430 -0.073914 0.929206 0.133 Uiso 1 1 calc R U . . .
H7C H -0.351662 -0.134878 0.947616 0.133 Uiso 1 1 calc R U . . .
C8 C -0.1655(6) -0.0578(4) 0.8316(3) 0.0823(15) Uani 1 1 d . . . . .
H8A H -0.078406 -0.002225 0.820726 0.123 Uiso 1 1 calc R U . . .
H8B H -0.219174 -0.097468 0.776857 0.123 Uiso 1 1 calc R U . . .
H8C H -0.126911 -0.101352 0.871586 0.123 Uiso 1 1 calc R U . . .
C9 C -0.2722(4) 0.2353(3) 0.8062(2) 0.0404(8) Uani 1 1 d . . . . .
H9 H -0.198667 0.290547 0.788161 0.049 Uiso 1 1 calc R U . . .
C10 C -0.3782(4) 0.2606(3) 0.8631(2) 0.0388(8) Uani 1 1 d . . . . .
C11 C -0.3159(5) 0.3202(3) 0.9427(2) 0.0470(9) Uani 1 1 d . . . . .
C12 C -0.4116(6) 0.3505(3) 0.9944(3) 0.0599(11) Uani 1 1 d . . . . .
H12 H -0.368273 0.389870 1.048123 0.072 Uiso 1 1 calc R U . . .
C13 C -0.5701(6) 0.3214(3) 0.9648(3) 0.0565(11) Uani 1 1 d . . . . .
C14 C -0.6371(5) 0.2604(3) 0.8871(3) 0.0595(11) Uani 1 1 d . . . . .
H14 H -0.746127 0.239099 0.868814 0.071 Uiso 1 1 calc R U . . .
C15 C -0.5395(5) 0.2315(3) 0.8366(2) 0.0492(10) Uani 1 1 d . . . . .
H15 H -0.583929 0.191417 0.783347 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3162(4) 0.1650(3) 0.4569(2) 0.0409(8) Uani 1 1 d . . . . .
H16 H 0.378303 0.130027 0.489499 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1280(5) 0.2161(3) 0.4011(3) 0.0593(11) Uani 1 1 d . . . . .
H17 H 0.026170 0.221812 0.387796 0.071 Uiso 1 1 calc R U . . .
C18 C 0.5233(4) 0.2780(2) 0.3822(2) 0.0342(7) Uani 1 1 d . . . . .
C19 C 0.6609(4) 0.2798(3) 0.4531(2) 0.0381(8) Uani 1 1 d . . . . .
H19 H 0.754299 0.292668 0.424703 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6990(5) 0.3650(3) 0.5301(2) 0.0487(9) Uani 1 1 d . . . . .
C21 C 0.7133(6) 0.4682(3) 0.4915(3) 0.0795(15) Uani 1 1 d . . . . .
H21A H 0.612887 0.467697 0.458331 0.119 Uiso 1 1 calc R U . . .
H21B H 0.790263 0.479713 0.453115 0.119 Uiso 1 1 calc R U . . .
H21C H 0.745745 0.522536 0.538499 0.119 Uiso 1 1 calc R U . . .
C22 C 0.5774(5) 0.3462(4) 0.5914(3) 0.0724(13) Uani 1 1 d . . . . .
H22A H 0.612394 0.398446 0.640068 0.109 Uiso 1 1 calc R U . . .
H22B H 0.565442 0.279467 0.613362 0.109 Uiso 1 1 calc R U . . .
H22C H 0.477883 0.348655 0.559251 0.109 Uiso 1 1 calc R U . . .
C23 C 0.8588(5) 0.3672(4) 0.5840(3) 0.0798(14) Uani 1 1 d . . . . .
H23A H 0.938021 0.383304 0.547063 0.120 Uiso 1 1 calc R U . . .
H23B H 0.852120 0.300768 0.605627 0.120 Uiso 1 1 calc R U . . .
H23C H 0.886605 0.418727 0.633012 0.120 Uiso 1 1 calc R U . . .
C24 C 0.5334(4) 0.3122(3) 0.3034(2) 0.0421(8) Uani 1 1 d . . . . .
H24 H 0.440482 0.312837 0.267037 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6833(4) 0.3497(3) 0.2693(2) 0.0399(8) Uani 1 1 d . . . . .
C26 C 0.7364(4) 0.4498(3) 0.2446(2) 0.0434(9) Uani 1 1 d . . . . .
C27 C 0.8800(4) 0.4869(3) 0.2168(2) 0.0460(9) Uani 1 1 d . . . . .
H27 H 0.913840 0.554450 0.201569 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9716(4) 0.4215(3) 0.2122(2) 0.0446(9) Uani 1 1 d . . . . .
C29 C 0.9183(5) 0.3197(3) 0.2304(2) 0.0510(10) Uani 1 1 d . . . . .
H29 H 0.978282 0.274990 0.223835 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7745(5) 0.2851(3) 0.2584(2) 0.0501(9) Uani 1 1 d . . . . .
H30 H 0.738417 0.216361 0.270221 0.060 Uiso 1 1 calc R U . . .
Cd1 Cd 0.000000 0.000000 0.500000 0.03324(12) Uani 1 2 d S . P . .
Cl1 Cl -0.24504(11) 0.01937(8) 0.38873(6) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl -0.11412(14) 0.35692(9) 0.98031(7) 0.0738(3) Uani 1 1 d . . . . .
Cl3 Cl -0.68996(19) 0.35993(11) 1.02901(10) 0.1017(5) Uani 1 1 d . . . . .
Cl4 Cl 0.62325(14) 0.53375(9) 0.25159(8) 0.0729(4) Uani 1 1 d . . . . .
Cl5 Cl 1.15735(12) 0.46744(9) 0.18471(7) 0.0674(3) Uani 1 1 d . . . . .
N1 N -0.0523(3) 0.0953(2) 0.61522(18) 0.0450(7) Uani 1 1 d . . . . .
N2 N -0.1610(3) 0.1356(2) 0.72270(17) 0.0388(7) Uani 1 1 d . . . . .
N3 N -0.0074(4) 0.1937(3) 0.7426(2) 0.0583(9) Uani 1 1 d . . . . .
N4 N 0.1646(3) 0.1481(2) 0.45533(19) 0.0436(7) Uani 1 1 d . . . . .
N5 N 0.3691(3) 0.2396(2) 0.40494(18) 0.0364(6) Uani 1 1 d . . . . .
N6 N 0.2466(4) 0.2743(3) 0.3680(2) 0.0562(9) Uani 1 1 d . . . . .
O1 O -0.4439(3) -0.0306(2) 0.72917(17) 0.0512(7) Uani 1 1 d . . . . .
H1A H -0.529751 -0.022905 0.709118 0.077 Uiso 1 1 calc R U . . .
O2 O 0.6416(3) 0.18272(19) 0.48937(16) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.662272 0.142582 0.455209 0.073 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
N4 Cd1 N4 180.00(11) . 2_556
N4 Cd1 N1 88.42(10) . 2_556
N4 Cd1 N1 91.58(10) 2_556 2_556
N4 Cd1 N1 91.58(10) . .
N4 Cd1 N1 88.42(10) 2_556 .
N1 Cd1 N1 180.0 2_556 .
N4 Cd1 Cl1 88.99(8) . 2_556
N4 Cd1 Cl1 91.01(8) 2_556 2_556
N1 Cd1 Cl1 92.48(7) 2_556 2_556
N1 Cd1 Cl1 87.52(7) . 2_556
N4 Cd1 Cl1 91.01(8) . .
N4 Cd1 Cl1 88.99(8) 2_556 .
N1 Cd1 Cl1 87.52(7) 2_556 .
N1 Cd1 Cl1 92.48(7) . .
Cl1 Cd1 Cl1 180.0 2_556 .
C4 O1 H1A 109.5 . .
C19 O2 H2A 109.5 . .
C16 N5 N6 109.1(3) . .
C16 N5 C18 129.5(3) . .
N6 N5 C18 121.3(3) . .
C1 N2 N3 109.6(3) . .
C1 N2 C3 128.8(3) . .
N3 N2 C3 121.6(3) . .
C1 N1 C2 102.1(3) . .
C1 N1 Cd1 128.0(3) . .
C2 N1 Cd1 128.8(2) . .
C16 N4 C17 103.4(3) . .
C16 N4 Cd1 124.4(2) . .
C17 N4 Cd1 129.4(3) . .
C17 N6 N5 102.0(3) . .
C2 N3 N2 102.1(3) . .
C9 C3 N2 116.4(3) . .
C9 C3 C4 126.9(3) . .
N2 C3 C4 116.6(3) . .
N4 C16 N5 110.4(3) . .
N4 C16 H16 124.8 . .
N5 C16 H16 124.8 . .
N1 C1 N2 110.5(3) . .
N1 C1 H1 124.7 . .
N2 C1 H1 124.7 . .
C18 C24 C25 124.1(3) . .
C18 C24 H24 117.9 . .
C25 C24 H24 117.9 . .
O2 C19 C18 111.8(3) . .
O2 C19 C20 108.5(3) . .
C18 C19 C20 115.3(3) . .
O2 C19 H19 106.9 . .
C18 C19 H19 106.9 . .
C20 C19 H19 106.9 . .
C28 C27 C26 118.4(3) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C3 C9 C10 125.9(3) . .
C3 C9 H9 117.0 . .
C10 C9 H9 117.0 . .
C24 C18 N5 118.0(3) . .
C24 C18 C19 125.6(3) . .
N5 C18 C19 116.3(3) . .
C30 C25 C26 117.1(3) . .
C30 C25 C24 120.8(3) . .
C26 C25 C24 122.1(3) . .
C13 C12 C11 118.5(4) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C15 C10 C11 117.7(3) . .
C15 C10 C9 121.7(3) . .
C11 C10 C9 120.4(3) . .
C10 C11 C12 121.7(4) . .
C10 C11 Cl2 119.7(3) . .
C12 C11 Cl2 118.6(3) . .
C13 C14 C15 118.7(4) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
O1 C4 C3 111.1(3) . .
O1 C4 C5 107.6(3) . .
C3 C4 C5 115.7(3) . .
O1 C4 H4 107.3 . .
C3 C4 H4 107.3 . .
C5 C4 H4 107.3 . .
C10 C15 C14 121.6(4) . .
C10 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C27 C28 C29 120.9(3) . .
C27 C28 Cl5 119.7(3) . .
C29 C28 Cl5 119.3(3) . .
C27 C26 C25 122.3(3) . .
C27 C26 Cl4 117.9(3) . .
C25 C26 Cl4 119.7(3) . .
C6 C5 C7 109.5(4) . .
C6 C5 C8 110.2(4) . .
C7 C5 C8 109.1(4) . .
C6 C5 C4 108.4(3) . .
C7 C5 C4 107.7(4) . .
C8 C5 C4 111.9(3) . .
C28 C29 C30 119.2(4) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C21 C20 C22 109.9(4) . .
C21 C20 C23 109.1(4) . .
C22 C20 C23 108.6(3) . .
C21 C20 C19 108.6(3) . .
C22 C20 C19 113.8(3) . .
C23 C20 C19 106.7(3) . .
C25 C30 C29 121.8(4) . .
C25 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12 C13 C14 121.7(4) . .
C12 C13 Cl3 118.6(3) . .
C14 C13 Cl3 119.7(4) . .
N6 C17 N4 115.2(3) . .
N6 C17 H17 122.4 . .
N4 C17 H17 122.4 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C2 N1 115.7(3) . .
N3 C2 H2 122.1 . .
N1 C2 H2 122.1 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.328(3) .
Cd1 N4 2.328(3) 2_556
Cd1 N1 2.336(3) 2_556
Cd1 N1 2.336(3) .
Cd1 Cl1 2.6459(9) 2_556
Cd1 Cl1 2.6459(9) .
Cl4 C26 1.737(4) .
Cl5 C28 1.730(4) .
Cl2 C11 1.731(4) .
Cl3 C13 1.737(4) .
O1 C4 1.436(4) .
O1 H1A 0.8200 .
O2 C19 1.423(4) .
O2 H2A 0.8200 .
N5 C16 1.339(4) .
N5 N6 1.367(4) .
N5 C18 1.436(4) .
N2 C1 1.326(4) .
N2 N3 1.359(4) .
N2 C3 1.441(4) .
N1 C1 1.319(4) .
N1 C2 1.350(5) .
N4 C16 1.309(4) .
N4 C17 1.339(4) .
N6 C17 1.317(5) .
N3 C2 1.299(4) .
C3 C9 1.319(5) .
C3 C4 1.499(5) .
C16 H16 0.9300 .
C1 H1 0.9300 .
C24 C18 1.319(4) .
C24 C25 1.482(4) .
C24 H24 0.9300 .
C19 C18 1.506(5) .
C19 C20 1.549(5) .
C19 H19 0.9800 .
C27 C28 1.376(5) .
C27 C26 1.384(5) .
C27 H27 0.9300 .
C9 C10 1.486(4) .
C9 H9 0.9300 .
C25 C30 1.380(5) .
C25 C26 1.393(5) .
C12 C13 1.360(6) .
C12 C11 1.389(5) .
C12 H12 0.9300 .
C10 C15 1.376(5) .
C10 C11 1.385(5) .
C14 C13 1.375(6) .
C14 C15 1.381(5) .
C14 H14 0.9300 .
C4 C5 1.551(5) .
C4 H4 0.9800 .
C15 H15 0.9300 .
C28 C29 1.380(5) .
C5 C6 1.520(6) .
C5 C7 1.522(6) .
C5 C8 1.538(6) .
C29 C30 1.384(5) .
C29 H29 0.9300 .
C20 C21 1.520(5) .
C20 C22 1.523(5) .
C20 C23 1.531(5) .
C30 H30 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C17 H17 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C2 H2 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 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
_geom_hbond_publ_flag
O1 H1A Cl1 0.82 2.33 3.124(3) 162.0 2_456 yes
O2 H2A Cl1 0.82 2.34 3.138(3) 166.3 1_655 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 N5 N6 C17 -0.3(4) . . . .
C18 N5 N6 C17 176.0(3) . . . .
C1 N2 N3 C2 -0.3(4) . . . .
C3 N2 N3 C2 -179.3(3) . . . .
C1 N2 C3 C9 -132.2(4) . . . .
N3 N2 C3 C9 46.7(4) . . . .
C1 N2 C3 C4 51.7(5) . . . .
N3 N2 C3 C4 -129.4(3) . . . .
C17 N4 C16 N5 -0.6(4) . . . .
Cd1 N4 C16 N5 162.1(2) . . . .
N6 N5 C16 N4 0.6(4) . . . .
C18 N5 C16 N4 -175.3(3) . . . .
C2 N1 C1 N2 -0.9(4) . . . .
Cd1 N1 C1 N2 167.7(2) . . . .
N3 N2 C1 N1 0.8(4) . . . .
C3 N2 C1 N1 179.7(3) . . . .
N2 C3 C9 C10 178.9(3) . . . .
C4 C3 C9 C10 -5.5(6) . . . .
C25 C24 C18 N5 -177.2(3) . . . .
C25 C24 C18 C19 5.7(6) . . . .
C16 N5 C18 C24 148.2(4) . . . .
N6 N5 C18 C24 -27.3(5) . . . .
C16 N5 C18 C19 -34.5(5) . . . .
N6 N5 C18 C19 150.0(3) . . . .
O2 C19 C18 C24 -131.9(3) . . . .
C20 C19 C18 C24 103.5(4) . . . .
O2 C19 C18 N5 51.0(4) . . . .
C20 C19 C18 N5 -73.5(4) . . . .
C18 C24 C25 C30 61.5(5) . . . .
C18 C24 C25 C26 -120.3(4) . . . .
C3 C9 C10 C15 -61.5(5) . . . .
C3 C9 C10 C11 122.7(4) . . . .
C15 C10 C11 C12 -0.2(5) . . . .
C9 C10 C11 C12 175.8(3) . . . .
C15 C10 C11 Cl2 178.8(3) . . . .
C9 C10 C11 Cl2 -5.2(5) . . . .
C13 C12 C11 C10 -0.9(6) . . . .
C13 C12 C11 Cl2 -179.8(3) . . . .
C9 C3 C4 O1 133.3(3) . . . .
N2 C3 C4 O1 -51.1(4) . . . .
C9 C3 C4 C5 -103.6(4) . . . .
N2 C3 C4 C5 72.0(4) . . . .
C11 C10 C15 C14 0.0(5) . . . .
C9 C10 C15 C14 -176.0(3) . . . .
C13 C14 C15 C10 1.3(6) . . . .
C26 C27 C28 C29 3.3(5) . . . .
C26 C27 C28 Cl5 -175.8(3) . . . .
C28 C27 C26 C25 1.1(6) . . . .
C28 C27 C26 Cl4 179.1(3) . . . .
C30 C25 C26 C27 -5.0(5) . . . .
C24 C25 C26 C27 176.7(3) . . . .
C30 C25 C26 Cl4 177.1(3) . . . .
C24 C25 C26 Cl4 -1.2(5) . . . .
O1 C4 C5 C6 175.9(4) . . . .
C3 C4 C5 C6 51.0(5) . . . .
O1 C4 C5 C7 -65.7(4) . . . .
C3 C4 C5 C7 169.4(3) . . . .
O1 C4 C5 C8 54.2(4) . . . .
C3 C4 C5 C8 -70.7(4) . . . .
C27 C28 C29 C30 -3.7(6) . . . .
Cl5 C28 C29 C30 175.4(3) . . . .
O2 C19 C20 C21 -177.8(3) . . . .
C18 C19 C20 C21 -51.6(4) . . . .
O2 C19 C20 C22 -55.0(4) . . . .
C18 C19 C20 C22 71.3(4) . . . .
O2 C19 C20 C23 64.7(4) . . . .
C18 C19 C20 C23 -169.1(3) . . . .
C26 C25 C30 C29 4.6(6) . . . .
C24 C25 C30 C29 -177.1(3) . . . .
C28 C29 C30 C25 -0.4(6) . . . .
C11 C12 C13 C14 2.2(6) . . . .
C11 C12 C13 Cl3 -179.6(3) . . . .
C15 C14 C13 C12 -2.4(6) . . . .
C15 C14 C13 Cl3 179.4(3) . . . .
N5 N6 C17 N4 0.0(5) . . . .
C16 N4 C17 N6 0.4(5) . . . .
Cd1 N4 C17 N6 -161.1(3) . . . .
N2 N3 C2 N1 -0.3(5) . . . .
C1 N1 C2 N3 0.7(5) . . . .
Cd1 N1 C2 N3 -167.7(3) . . . .
