#------------------------------------------------------------------------------
#$Date: 2019-05-31 07:41:22 +0300 (Fri, 31 May 2019) $
#$Revision: 215628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021656.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_2021656
loop_
_publ_author_name
'Wang, Jia'
'You, Tianchao'
'Wang, Teng'
'Liu, Qikui'
'Ma, Jianping'
'Jin, Guoxia'
_publ_section_title
;
 Adsorption behaviour of a CdII--triazole MOF for butan-2-one in a
 single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen
 bonding and C---H...π interactions
;
_journal_coeditor_code           UK3178
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              806
_journal_paper_doi               10.1107/S2053229619006788
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Cd1 (C24 H18 N6)2] (Cl O4)2, 1.5C4 H8 O'
_chemical_formula_moiety
'C48 H36 Cd1 N12 2+, 2(Cl O4 -), 1.5(C4 H8 O)'
_chemical_formula_sum            'C54 H48 Cd Cl2 N12 O9.5'
_chemical_formula_weight         1200.34
_chemical_name_systematic
'Poly[[bis{μ₃-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate]'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9167(2)
_cell_length_b                   15.9167(2)
_cell_length_c                   21.5498(9)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.5720
_cell_measurement_theta_min      4.4290
_cell_volume                     5459.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9775
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova Dual Cu at zero Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11211
_diffrn_reflns_theta_full        70.70
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.178
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_coef       0.00027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+8.7372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                4787
_reflns_number_total             5136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            uk3178sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C54 H48 Cd Cl2 N12 O9.50'
_cod_database_code               2021656
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-y+1/2, x+1/2, z+3/4'
4 'y+1/2, -x+1/2, z+1/4'
5 '-x+1/2, y+1/2, -z+3/4'
6 'x+1/2, -y+1/2, -z+1/4'
7 'y, x, -z'
8 '-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.5859(3) -0.3606(3) 0.1402(3) 0.0303(11) Uani d . 1 1
H H1 0.5373 -0.3895 0.1510 0.036 Uiso calc R 1 1
C C2 0.6153(4) -0.2975(3) 0.1807(3) 0.0299(11) Uani d . 1 1
H H2 0.5866 -0.2859 0.2173 0.036 Uiso calc R 1 1
C C3 0.6876(4) -0.2527(3) 0.1653(3) 0.0313(12) Uani d . 1 1
C C4 0.7301(4) -0.2794(4) 0.1132(3) 0.0346(12) Uani d . 1 1
H H4 0.7814 -0.2551 0.1031 0.041 Uiso calc R 1 1
C C5 0.6971(4) -0.3426(4) 0.0754(3) 0.0350(13) Uani d . 1 1
H H5 0.7269 -0.3589 0.0403 0.042 Uiso calc R 1 1
C C6 0.7195(3) -0.1809(3) 0.2025(3) 0.0292(11) Uani d . 1 1
C C7 0.6921(3) -0.1671(4) 0.2636(3) 0.0339(13) Uani d . 1 1
H H7 0.6533 -0.2034 0.2816 0.041 Uiso calc R 1 1
C C8 0.7227(4) -0.1001(5) 0.2970(3) 0.0477(17) Uani d . 1 1
H H8 0.7039 -0.0911 0.3373 0.057 Uiso calc R 1 1
C C9 0.7820(4) -0.0450(4) 0.2708(3) 0.0392(14) Uani d . 1 1
H H9 0.8025 0.0000 0.2938 0.047 Uiso calc R 1 1
C C10 0.8100(3) -0.0586(3) 0.2101(2) 0.0253(10) Uani d . 1 1
C C11 0.7787(4) -0.1262(3) 0.1773(3) 0.0294(11) Uani d . 1 1
H H11 0.7978 -0.1356 0.1371 0.035 Uiso calc R 1 1
C C12 0.8726(3) -0.0036(3) 0.1803(2) 0.0252(10) Uani d . 1 1
C C13 0.9235(3) 0.0924(3) 0.1182(2) 0.0249(10) Uani d . 1 1
C C14 0.9322(3) 0.1616(3) 0.0747(2) 0.0279(10) Uani d . 1 1
C C15 1.0030(4) 0.1632(4) 0.0372(3) 0.0406(14) Uani d . 1 1
H H15 1.0430 0.1208 0.0403 0.049 Uiso calc R 1 1
C C16 1.0141(4) 0.2282(4) -0.0049(4) 0.0473(16) Uani d . 1 1
H H16 1.0620 0.2296 -0.0296 0.057 Uiso calc R 1 1
C C17 0.9541(4) 0.2912(4) -0.0105(3) 0.0416(14) Uani d . 1 1
H H17 0.9612 0.3335 -0.0398 0.050 Uiso calc R 1 1
C C18 0.8838(3) 0.2914(4) 0.0274(3) 0.0308(12) Uani d . 1 1
C C19 0.8718(3) 0.2261(3) 0.0692(3) 0.0284(11) Uani d . 1 1
H H19 0.8238 0.2248 0.0937 0.034 Uiso calc R 1 1
C C20 0.8174(3) 0.3577(4) 0.0222(3) 0.0315(12) Uani d . 1 1
C C21 0.8059(4) 0.4015(4) -0.0323(3) 0.0375(14) Uani d . 1 1
H H21 0.8422 0.3926 -0.0655 0.045 Uiso calc R 1 1
C C22 0.7401(4) 0.4593(4) -0.0382(3) 0.0379(14) Uani d . 1 1
H H22 0.7342 0.4880 -0.0755 0.045 Uiso calc R 1 1
C C23 0.6979(4) 0.4336(4) 0.0612(3) 0.0379(13) Uani d . 1 1
H H23 0.6613 0.4439 0.0940 0.045 Uiso calc R 1 1
C C24 0.7625(4) 0.3764(4) 0.0699(3) 0.0367(14) Uani d . 1 1
H H24 0.7690 0.3503 0.1082 0.044 Uiso calc R 1 1
C C25 0.6123(12) 0.9435(15) -0.006(2) 0.248(9) Uani d PDU 0.75 1
H H25A 0.6609 0.9788 -0.0100 0.371 Uiso calc PR 0.75 1
H H25B 0.6032 0.9134 -0.0439 0.371 Uiso calc PR 0.75 1
H H25C 0.6211 0.9042 0.0273 0.371 Uiso calc PR 0.75 1
C C26 0.5344(13) 0.9984(17) 0.009(2) 0.247(9) Uani d PDU 0.75 1
H H26A 0.5314 1.0425 -0.0223 0.296 Uiso calc PR 0.75 1
H H26B 0.4848 0.9637 0.0036 0.296 Uiso calc PR 0.75 1
C C27 0.5298(15) 1.0383(17) 0.070(2) 0.246(9) Uani d PDU 0.75 1
C C28 0.4534(13) 1.0838(15) 0.100(2) 0.244(9) Uani d PDU 0.75 1
H H28A 0.4200 1.0441 0.1222 0.366 Uiso calc PR 0.75 1
H H28B 0.4201 1.1089 0.0674 0.366 Uiso calc PR 0.75 1
H H28C 0.4730 1.1268 0.1274 0.366 Uiso calc PR 0.75 1
Cd Cd1 0.557972(19) 0.557972(19) 0.0000 0.02464(16) Uani d S 1 2
Cl Cl2 0.88222(13) 0.88222(13) 1.0000 0.0724(8) Uani d SD 1 2
N N1 0.6238(3) -0.3805(3) 0.0881(2) 0.0300(9) Uani d . 1 1
N N2 0.9547(3) -0.0071(3) 0.1836(2) 0.0282(9) Uani d . 1 1
N N3 0.9871(3) 0.0538(3) 0.1443(2) 0.0294(9) Uani d . 1 1
N N4 0.8499(3) 0.0580(3) 0.1401(2) 0.0281(9) Uani d . 1 1
N N5 0.7679(3) 0.0797(4) 0.1208(3) 0.0463(14) Uani d . 1 1
H H5A 0.7504 0.0435 0.0920 0.069 Uiso d R 1 1
H H5B 0.7336 0.0775 0.1534 0.069 Uiso d R 1 1
N N6 0.6858(3) 0.4751(3) 0.0071(2) 0.0306(10) Uani d . 1 1
O O1 0.9009(10) 0.8341(11) 1.0555(6) 0.080(4) Uani d PDU 0.50 1
O O2 0.9277(12) 0.9563(10) 1.0212(9) 0.133(7) Uani d PDU 0.50 1
O O3 0.9467(10) 0.8468(11) 0.9609(7) 0.106(5) Uani d PDU 0.50 1
O O4 0.2131(12) 0.3541(8) -0.0018(11) 0.131(6) Uani d PDU 0.50 1
O O5 0.3256(6) 0.3256(6) 0.0000 0.131(4) Uani d SU 1 2
O O6 0.2268(5) 0.2358(5) 0.0532(3) 0.085(2) Uani d . 1 1
O O7 0.5932(10) 1.0264(11) 0.1180(16) 0.250(9) Uani d PU 0.75 1
O O8 0.871(2) 0.8066(12) 1.0250(17) 0.23(2) Uani d P 0.50 1
Cl Cl1 0.2548(3) 0.2783(3) 0.0020(6) 0.0564(17) Uani d PDU 0.50 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1 . . 118.4 ?
N1 C1 H1 . . 118.4 ?
N1 C1 C2 . . 123.2(5) ?
C1 C2 H2 . . 120.3 ?
C3 C2 C1 . . 119.5(5) ?
C3 C2 H2 . . 120.3 ?
C2 C3 C6 . . 123.2(5) ?
C4 C3 C2 . . 116.1(5) ?
C4 C3 C6 . . 120.7(5) ?
C3 C4 H4 . . 119.5 ?
C3 C4 C5 . . 120.9(5) ?
C5 C4 H4 . . 119.5 ?
C4 C5 H5 . . 118.9 ?
N1 C5 C4 . . 122.2(6) ?
N1 C5 H5 . . 118.9 ?
C7 C6 C3 . . 121.3(5) ?
C11 C6 C3 . . 120.1(5) ?
C11 C6 C7 . . 118.6(5) ?
C6 C7 H7 . . 119.9 ?
C8 C7 C6 . . 120.1(5) ?
C8 C7 H7 . . 119.9 ?
C7 C8 H8 . . 119.6 ?
C7 C8 C9 . . 120.7(6) ?
C9 C8 H8 . . 119.6 ?
C8 C9 H9 . . 120.2 ?
C10 C9 C8 . . 119.5(6) ?
C10 C9 H9 . . 120.2 ?
C9 C10 C12 . . 122.1(5) ?
C11 C10 C9 . . 118.9(5) ?
C11 C10 C12 . . 119.0(5) ?
C6 C11 H11 . . 118.9 ?
C10 C11 C6 . . 122.1(5) ?
C10 C11 H11 . . 118.9 ?
N2 C12 C10 . . 128.8(5) ?
N2 C12 N4 . . 109.3(5) ?
N4 C12 C10 . . 121.8(4) ?
N3 C13 C14 . . 124.0(4) ?
N3 C13 N4 . . 108.8(4) ?
N4 C13 C14 . . 127.2(4) ?
C15 C14 C13 . . 117.9(5) ?
C15 C14 C19 . . 119.4(5) ?
C19 C14 C13 . . 122.7(5) ?
C14 C15 H15 . . 120.1 ?
C14 C15 C16 . . 119.9(5) ?
C16 C15 H15 . . 120.1 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.5(6) ?
C17 C16 H16 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C18 C17 C16 . . 120.4(6) ?
C18 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.4(5) ?
C17 C18 C20 . . 121.9(5) ?
C19 C18 C20 . . 118.7(5) ?
C14 C19 H19 . . 119.8 ?
C18 C19 C14 . . 120.4(5) ?
C18 C19 H19 . . 119.8 ?
C21 C20 C18 . . 120.9(5) ?
C21 C20 C24 . . 116.2(5) ?
C24 C20 C18 . . 122.8(5) ?
C20 C21 H21 . . 119.7 ?
C20 C21 C22 . . 120.5(6) ?
C22 C21 H21 . . 119.7 ?
C21 C22 H22 . . 118.5 ?
N6 C22 C21 . . 123.1(6) ?
N6 C22 H22 . . 118.5 ?
C24 C23 H23 . . 118.6 ?
N6 C23 H23 . . 118.6 ?
N6 C23 C24 . . 122.8(5) ?
C20 C24 C23 . . 120.6(6) ?
C20 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C26 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
C26 C25 H25C . . 109.5 ?
C25 C26 H26A . . 107.9 ?
C25 C26 H26B . . 107.9 ?
H26A C26 H26B . . 107.2 ?
C27 C26 C25 . . 118(3) ?
C27 C26 H26A . . 107.9 ?
C27 C26 H26B . . 107.9 ?
C26 C27 C28 . . 127(3) ?
O7 C27 C26 . . 123(2) ?
O7 C27 C28 . . 109(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N1 Cd1 N1 1_565 7_655 105.9(2) y
N1 Cd1 N6 1_565 . 78.71(17) y
N1 Cd1 N6 7_655 . 86.84(17) y
N1 Cd1 N6 7_655 7 78.72(17) ?
N1 Cd1 N6 1_565 7 86.84(17) ?
N2 Cd1 N1 6_455 1_565 87.95(15) y
N2 Cd1 N1 3_544 1_565 159.30(16) y
N2 Cd1 N1 3_544 7_655 87.95(15) ?
N2 Cd1 N1 6_455 7_655 159.30(16) ?
N2 Cd1 N2 3_544 6_455 83.4(2) y
N2 Cd1 N6 6_455 . 111.35(15) y
N2 Cd1 N6 3_544 7 111.35(15) ?
N2 Cd1 N6 6_455 7 86.93(15) y
N2 Cd1 N6 3_544 . 86.93(15) ?
N6 Cd1 N6 7 . 156.0(2) y
O1 Cl2 O1 . 7_557 153.6(12) ?
O1 Cl2 O2 . . 93.9(11) ?
O1 Cl2 O2 7_557 . 110.8(11) ?
O1 Cl2 O2 . 7_557 110.8(11) ?
O1 Cl2 O2 7_557 7_557 93.9(11) ?
O2 Cl2 O2 . 7_557 45.1(15) ?
O3 Cl2 O1 . . 97.4(10) ?
O3 Cl2 O1 7_557 . 88.5(10) ?
O3 Cl2 O1 7_557 7_557 97.4(10) ?
O3 Cl2 O1 . 7_557 88.5(10) ?
O3 Cl2 O2 7_557 7_557 98.4(13) ?
O3 Cl2 O2 . . 98.4(13) ?
O3 Cl2 O2 7_557 . 55.7(9) ?
O3 Cl2 O2 . 7_557 55.7(9) ?
O3 Cl2 O3 . 7_557 153.9(16) ?
O8 Cl2 O1 7_557 . 117(2) ?
O8 Cl2 O1 . . 38.3(18) ?
O8 Cl2 O1 . 7_557 117(2) ?
O8 Cl2 O1 7_557 7_557 38.3(18) ?
O8 Cl2 O2 7_557 7_557 132(2) ?
O8 Cl2 O2 . 7_557 133.0(18) ?
O8 Cl2 O2 . . 132(2) ?
O8 Cl2 O2 7_557 . 133.0(18) ?
O8 Cl2 O3 . . 88.6(14) ?
O8 Cl2 O3 7_557 . 110.9(14) ?
O8 Cl2 O3 . 7_557 110.9(14) ?
O8 Cl2 O3 7_557 7_557 88.6(14) ?
O8 Cl2 O8 7_557 . 86(4) ?
C1 N1 C5 . . 117.7(5) ?
C1 N1 Cd1 . 1_545 125.4(4) ?
C5 N1 Cd1 . 1_545 114.0(4) ?
C12 N2 Cd1 . 4 138.9(4) ?
C12 N2 N3 . . 108.0(4) ?
N3 N2 Cd1 . 4 110.8(3) ?
C13 N3 N2 . . 107.6(4) ?
C12 N4 C13 . . 106.2(4) ?
C12 N4 N5 . . 127.7(4) ?
C13 N4 N5 . . 126.0(4) ?
N4 N5 H5A . . 109.5 ?
N4 N5 H5B . . 108.8 ?
H5A N5 H5B . . 109.5 ?
C22 N6 C23 . . 116.6(5) ?
C22 N6 Cd1 . . 127.0(4) ?
C23 N6 Cd1 . . 116.0(4) ?
O2 O2 Cl2 7_557 . 67.5(8) ?
O2 O2 O3 7_557 7_557 125.1(14) ?
O3 O2 Cl2 7_557 . 61.6(6) ?
O2 O3 Cl2 7_557 . 62.7(6) ?
Cl1 O4 Cl1 . 7 5.7(6) ?
Cl1 O5 Cl1 7 . 22.8(5) ?
Cl1 O6 Cl1 . 7 21.3(5) ?
Cl2 O8 O8 . 7_557 47.0(18) ?
O4 Cl1 O4 . 7 152.0(15) ?
O4 Cl1 O6 . 7 109.8(12) ?
O5 Cl1 O4 . 7 67.1(7) ?
O5 Cl1 O4 . . 85.0(9) ?
O5 Cl1 O6 . 7 117.0(8) ?
O5 Cl1 O6 . . 124.8(9) ?
O6 Cl1 O4 7 7 82.2(8) ?
O6 Cl1 O4 . 7 90.1(9) ?
O6 Cl1 O4 . . 108.8(12) ?
O6 Cl1 O6 . 7 107.9(6) ?
Cl1 Cl1 O4 7 . 160(2) ?
Cl1 Cl1 O4 7 7 14.7(15) ?
Cl1 Cl1 O5 7 . 78.6(3) ?
Cl1 Cl1 O6 7 7 68(2) ?
Cl1 Cl1 O6 7 . 91(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H1 . 0.9300 ?
C1 C2 . 1.409(8) ?
C1 N1 . 1.315(8) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.395(8) ?
C3 C4 . 1.377(8) ?
C3 C6 . 1.485(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.397(8) ?
C5 H5 . 0.9300 ?
C5 N1 . 1.341(7) ?
C6 C7 . 1.405(8) ?
C6 C11 . 1.393(7) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.375(9) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.406(9) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.400(8) ?
C10 C11 . 1.381(7) ?
C10 C12 . 1.473(7) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.309(7) ?
C12 N4 . 1.357(7) ?
C13 C14 . 1.453(7) ?
C13 N3 . 1.311(6) ?
C13 N4 . 1.378(6) ?
C14 C15 . 1.386(8) ?
C14 C19 . 1.411(7) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.388(9) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.390(8) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.385(8) ?
C18 C19 . 1.390(8) ?
C18 C20 . 1.497(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.378(8) ?
C20 C24 . 1.382(9) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.399(7) ?
C22 H22 . 0.9300 ?
C22 N6 . 1.328(8) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.386(8) ?
C23 N6 . 1.353(8) ?
C24 H24 . 0.9300 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C25 C26 . 1.550(10) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C26 C27 . 1.47(6) ?
C27 C28 . 1.549(10) ?
C27 O7 . 1.45(5) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
Cd1 N1 7_655 2.379(4) ?
Cd1 N1 1_565 2.379(4) y
Cd1 N2 3_544 2.325(5) ?
Cd1 N2 6_455 2.325(5) y
Cd1 N6 . 2.430(4) y
Cd1 N6 7 2.430(4) ?
Cl2 O1 7_557 1.452(11) ?
Cl2 O1 . 1.451(11) ?
Cl2 O2 . 1.457(11) ?
Cl2 O2 7_557 1.457(11) ?
Cl2 O3 . 1.442(11) ?
Cl2 O3 7_557 1.442(11) ?
Cl2 O8 7_557 1.33(2) ?
Cl2 O8 . 1.33(2) ?
N1 Cd1 1_545 2.379(4) ?
N2 Cd1 4 2.325(5) ?
N2 N3 . 1.386(6) ?
N4 N5 . 1.414(6) ?
N5 H5A . 0.8901 ?
N5 H5B . 0.8901 ?
O2 O2 7_557 1.12(4) ?
O2 O3 7_557 1.35(2) ?
O3 O2 7_557 1.35(2) ?
O4 Cl1 7 1.890(14) ?
O4 Cl1 . 1.379(9) ?
O5 Cl1 . 1.354(14) ?
O5 Cl1 7 1.354(14) ?
O6 Cl1 7 1.475(12) ?
O6 Cl1 . 1.369(12) ?
O8 O8 7_557 1.81(7) ?
Cl1 O4 7 1.890(14) ?
Cl1 O6 7 1.475(12) ?
Cl1 Cl1 7 0.536(12) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C28 H28B O4 7_565 0.96 2.42 3.34(4) 161.3
N5 H5A O3 7_546 0.89 2.46 3.027(12) 122.4
N5 H5B O4 6 0.89 2.41 3.14(2) 139.6
N5 H5B O7 1_545 0.89 2.50 2.908(17) 108.6
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 C2 C3 C4 . . -5.8(8)
C1 C2 C3 C6 . . 175.1(5)
C2 C1 N1 C5 . . 4.8(8)
C2 C1 N1 Cd1 . 1_545 -154.5(4)
C2 C3 C4 C5 . . 5.9(9)
C2 C3 C6 C7 . . 17.0(8)
C2 C3 C6 C11 . . -164.1(6)
C3 C4 C5 N1 . . -0.7(10)
C3 C6 C7 C8 . . 180.0(6)
C3 C6 C11 C10 . . 179.9(5)
C4 C3 C6 C7 . . -162.1(6)
C4 C3 C6 C11 . . 16.8(8)
C4 C5 N1 C1 . . -4.7(9)
C4 C5 N1 Cd1 . 1_545 156.9(5)
C6 C3 C4 C5 . . -175.0(5)
C6 C7 C8 C9 . . -0.6(11)
C7 C6 C11 C10 . . -1.1(8)
C7 C8 C9 C10 . . 0.2(11)
C8 C9 C10 C11 . . -0.3(9)
C8 C9 C10 C12 . . -179.4(6)
C9 C10 C11 C6 . . 0.7(8)
C9 C10 C12 N2 . . 84.9(8)
C9 C10 C12 N4 . . -99.8(6)
C10 C12 N2 Cd1 . 4 -24.1(9)
C10 C12 N2 N3 . . 175.7(5)
C10 C12 N4 C13 . . -175.8(5)
C10 C12 N4 N5 . . 0.4(9)
C11 C6 C7 C8 . . 1.1(9)
C11 C10 C12 N2 . . -94.2(7)
C11 C10 C12 N4 . . 81.1(7)
C12 C10 C11 C6 . . 179.9(5)
C12 N2 N3 C13 . . -0.2(6)
C13 C14 C15 C16 . . -179.8(6)
C13 C14 C19 C18 . . 179.2(5)
C14 C13 N3 N2 . . 178.8(5)
C14 C13 N4 C12 . . -178.8(5)
C14 C13 N4 N5 . . 4.9(9)
C14 C15 C16 C17 . . -0.9(11)
C15 C14 C19 C18 . . -1.1(8)
C15 C16 C17 C18 . . 2.1(11)
C16 C17 C18 C19 . . -2.7(10)
C16 C17 C18 C20 . . -179.3(6)
C17 C18 C19 C14 . . 2.2(9)
C17 C18 C20 C21 . . 24.2(9)
C17 C18 C20 C24 . . -158.4(6)
C18 C20 C21 C22 . . 175.7(6)
C18 C20 C24 C23 . . -174.9(6)
C19 C14 C15 C16 . . 0.4(9)
C19 C18 C20 C21 . . -152.4(6)
C19 C18 C20 C24 . . 25.0(9)
C20 C18 C19 C14 . . 178.9(5)
C20 C21 C22 N6 . . -0.2(10)
C21 C20 C24 C23 . . 2.6(9)
C21 C22 N6 C23 . . 1.6(9)
C21 C22 N6 Cd1 . . -170.9(5)
C24 C20 C21 C22 . . -1.9(9)
C24 C23 N6 C22 . . -0.9(9)
C24 C23 N6 Cd1 . . 172.4(5)
C25 C26 C27 C28 . . -170(2)
C25 C26 C27 O7 . . -2(5)
Cd1 N2 N3 C13 4 . -166.4(3)
N1 C1 C2 C3 . . 0.6(9)
N1 Cd1 N6 C22 7_655 . -22.3(5)
N1 Cd1 N6 C22 1_565 . -129.2(5)
N1 Cd1 N6 C23 1_565 . 58.3(4)
N1 Cd1 N6 C23 7_655 . 165.2(4)
N2 C12 N4 C13 . . 0.3(6)
N2 C12 N4 N5 . . 176.5(6)
N2 Cd1 N6 C22 3_544 . 65.8(5)
N2 Cd1 N6 C22 6_455 . 147.5(5)
N2 Cd1 N6 C23 3_544 . -106.7(4)
N2 Cd1 N6 C23 6_455 . -25.0(5)
N3 C13 C14 C15 . . 30.8(8)
N3 C13 C14 C19 . . -149.4(5)
N3 C13 N4 C12 . . -0.4(6)
N3 C13 N4 N5 . . -176.7(5)
N4 C12 N2 Cd1 . 4 160.1(4)
N4 C12 N2 N3 . . -0.1(6)
N4 C13 C14 C15 . . -151.0(6)
N4 C13 C14 C19 . . 28.8(8)
N4 C13 N3 N2 . . 0.4(6)
N6 C23 C24 C20 . . -1.3(10)
N6 Cd1 N6 C22 7 . -75.1(5)
N6 Cd1 N6 C23 7 . 112.4(4)
O1 Cl2 O2 O2 . 7_557 116(2)
O1 Cl2 O2 O2 7_557 7_557 -74(2)
O1 Cl2 O2 O3 . 7_557 -85.6(13)
O1 Cl2 O2 O3 7_557 7_557 84.7(14)
O1 Cl2 O3 O2 . 7_557 -110.1(14)
O1 Cl2 O3 O2 7_557 7_557 95.7(14)
O1 Cl2 O8 O8 7_557 7_557 -23(2)
O1 Cl2 O8 O8 . 7_557 145(3)
O2 Cl2 O2 O3 7_557 7_557 159(3)
O2 Cl2 O3 O2 . 7_557 -15(2)
O2 Cl2 O8 O8 . 7_557 148.9(15)
O2 Cl2 O8 O8 7_557 7_557 -148.4(14)
O3 Cl2 O2 O2 . 7_557 18(2)
O3 Cl2 O2 O2 7_557 7_557 -159(3)
O3 Cl2 O2 O3 . 7_557 176.3(6)
O3 Cl2 O3 O2 7_557 7_557 -8.2(12)
O3 Cl2 O8 O8 . 7_557 -111.0(15)
O3 Cl2 O8 O8 7_557 7_557 86.9(19)
O8 Cl2 O2 O2 . 7_557 113(3)
O8 Cl2 O2 O2 7_557 7_557 -111(3)
O8 Cl2 O2 O3 7_557 7_557 47(3)
O8 Cl2 O2 O3 . 7_557 -88(2)
O8 Cl2 O3 O2 7_557 7_557 127(2)
O8 Cl2 O3 O2 . 7_557 -147(2)
Cl1 O4 Cl1 O4 7 7 31(6)
Cl1 O4 Cl1 O5 7 . 37(7)
Cl1 O4 Cl1 O6 7 . 162(8)
Cl1 O4 Cl1 O6 7 7 -80(8)
Cl1 O5 Cl1 O4 7 7 10(3)
Cl1 O5 Cl1 O4 7 . -168(3)
Cl1 O5 Cl1 O6 7 7 -58(2)
Cl1 O5 Cl1 O6 7 . 83(3)
Cl1 O6 Cl1 O4 7 7 -14.7(15)
Cl1 O6 Cl1 O4 7 . -174(2)
Cl1 O6 Cl1 O5 7 . -76.5(15)
Cl1 O6 Cl1 O6 7 7 67.1(15)

_cod_database_fobs_code 2021656
