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#$Date: 2022-11-29 11:43:42 +0200 (Tue, 29 Nov 2022) $
#$Revision: 279624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106294.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_8106294
loop_
_publ_author_name
'Ren, Zong-Li'
'Liu, Ling-Zhi'
'Zhang, Yang'
'Dong, Wen-Kui'
_publ_section_title
;
 Crystal structure of
 (6,6′-(((((2-aminoethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanylylidene))bis(methanylylidene))bis(2,4-dichlorophenolato)-κ6
 N,N′,N′′,N′′′,O,O′)cadmium(II)
 -- ethanol -- water (1/1/1), C22H28CdCl4N4O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              783
_journal_page_last               785
_journal_paper_doi               10.1515/ncrs-2017-0395
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C20 H20 Cd Cl4 N4 O2, C2 H6 O, H2 O'
_chemical_formula_sum            'C22 H28 Cd Cl4 N4 O4'
_chemical_formula_weight         666.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.367(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5053(5)
_cell_length_b                   13.0864(4)
_cell_length_c                   23.0284(9)
_cell_measurement_reflns_used    4479
_cell_measurement_temperature    290.7(2)
_cell_measurement_theta_max      69.6350
_cell_measurement_theta_min      4.3810
_cell_volume                     5447.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.7(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0293152000
_diffrn_orient_matrix_UB_12      0.1043806000
_diffrn_orient_matrix_UB_13      0.0257870000
_diffrn_orient_matrix_UB_21      -0.0757917000
_diffrn_orient_matrix_UB_22      0.0236952000
_diffrn_orient_matrix_UB_23      0.0144095000
_diffrn_orient_matrix_UB_31      0.0255867000
_diffrn_orient_matrix_UB_32      -0.0491939000
_diffrn_orient_matrix_UB_33      0.0617516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.571
_diffrn_reflns_theta_min         3.930
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_primary    'clear light yellow'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0457
_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)+(0.0780P)²+0.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4267
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0395_suppl.cif
_cod_data_source_block           d417
_cod_original_cell_volume        5447.4(3)
_cod_database_code               8106294
_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.
;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O4(H4C,H4D)
2.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C16(H16), C18(H18)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.06207(2) 0.57998(2) 0.18699(2) 0.03468(12) Uani 1 1 d . . . . .
Cl1 Cl -0.19328(7) 0.52653(11) 0.07922(7) 0.0644(4) Uani 1 1 d . . . . .
Cl2 Cl -0.15304(9) 0.12334(12) 0.04771(8) 0.0730(4) Uani 1 1 d . . . . .
Cl3 Cl -0.12140(8) 0.87322(11) 0.13768(6) 0.0636(4) Uani 1 1 d . . . . .
Cl4 Cl -0.17783(10) 0.76241(14) -0.09167(8) 0.0883(5) Uani 1 1 d . . . . .
O1 O -0.05088(15) 0.5151(2) 0.16083(16) 0.0472(8) Uani 1 1 d . . . . .
O2 O 0.00451(16) 0.7323(2) 0.14995(13) 0.0414(7) Uani 1 1 d . . . . .
N1 N 0.0848(2) 0.4079(3) 0.20901(19) 0.0420(9) Uani 1 1 d . . . . .
N2 N 0.20079(19) 0.5489(3) 0.20587(17) 0.0433(9) Uani 1 1 d . . . . .
N3 N 0.0970(2) 0.6008(3) 0.09861(18) 0.0486(10) Uani 1 1 d . . . . .
N4 N 0.10988(18) 0.6681(3) 0.27025(16) 0.0405(8) Uani 1 1 d . . . . .
H4A H 0.0825 0.7232 0.2726 0.049 Uiso 1 1 calc R . . . .
H4B H 0.1102 0.6294 0.3021 0.049 Uiso 1 1 calc R . . . .
C1 C -0.0705(2) 0.4278(3) 0.1367(2) 0.0380(9) Uani 1 1 d . . . . .
C2 C -0.1395(2) 0.4165(4) 0.0960(2) 0.0434(10) Uani 1 1 d . . . . .
C3 C -0.1652(3) 0.3255(4) 0.0697(2) 0.0505(12) Uani 1 1 d . . . . .
H3 H -0.2109 0.3225 0.0435 0.061 Uiso 1 1 calc R . . . .
C4 C -0.1230(3) 0.2396(4) 0.0823(2) 0.0508(12) Uani 1 1 d . . . . .
C5 C -0.0549(3) 0.2434(4) 0.1216(2) 0.0500(12) Uani 1 1 d . . . . .
H5 H -0.0268 0.1842 0.1303 0.060 Uiso 1 1 calc R . . . .
C6 C -0.0282(2) 0.3362(4) 0.1482(2) 0.0427(10) Uani 1 1 d . . . . .
C7 C 0.0452(3) 0.3313(4) 0.1876(2) 0.0480(11) Uani 1 1 d . . . . .
H7 H 0.0647 0.2666 0.1980 0.058 Uiso 1 1 calc R . . . .
C8 C 0.1592(2) 0.3882(4) 0.2447(2) 0.0479(11) Uani 1 1 d . . . . .
H8A H 0.1681 0.3152 0.2477 0.057 Uiso 1 1 calc R . . . .
H8B H 0.1633 0.4153 0.2844 0.057 Uiso 1 1 calc R . . . .
C9 C 0.2160(2) 0.4390(4) 0.2153(2) 0.0480(11) Uani 1 1 d . . . . .
H9A H 0.2650 0.4299 0.2402 0.058 Uiso 1 1 calc R . . . .
H9B H 0.2153 0.4064 0.1773 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2236(3) 0.5879(5) 0.1532(3) 0.0577(15) Uani 1 1 d . . . . .
H10A H 0.2723 0.5615 0.1521 0.069 Uiso 1 1 calc R . . . .
H10B H 0.2268 0.6618 0.1552 0.069 Uiso 1 1 calc R . . . .
C11 C 0.1694(3) 0.5566(5) 0.0971(2) 0.0630(16) Uani 1 1 d . . . . .
H11A H 0.1861 0.5814 0.0624 0.076 Uiso 1 1 calc R . . . .
H11B H 0.1658 0.4828 0.0947 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0547(3) 0.6334(4) 0.0509(2) 0.0536(13) Uani 1 1 d . . . . .
H12 H 0.0701 0.6217 0.0156 0.064 Uiso 1 1 calc R . . . .
C13 C -0.0142(2) 0.6865(4) 0.0465(2) 0.0428(10) Uani 1 1 d . . . . .
C14 C -0.0337(2) 0.7371(3) 0.09597(19) 0.0398(9) Uani 1 1 d . . . . .
C15 C -0.0987(2) 0.7992(4) 0.0812(2) 0.0434(10) Uani 1 1 d . . . . .
C16 C -0.1426(3) 0.8064(4) 0.0254(2) 0.0539(12) Uani 1 1 d . . . . .
H16 H -0.1851 0.8464 0.0185 0.065 Uiso 1 1 calc R . . . .
C17 C -0.1227(3) 0.7531(4) -0.0206(2) 0.0548(13) Uani 1 1 d . . . . .
C18 C -0.0586(3) 0.6965(4) -0.0112(2) 0.0531(12) Uani 1 1 d . . . . .
H18 H -0.0445 0.6645 -0.0431 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2316(2) 0.6072(4) 0.2604(2) 0.0487(11) Uani 1 1 d . . . . .
H19A H 0.2812 0.6297 0.2591 0.058 Uiso 1 1 calc R . . . .
H19B H 0.2353 0.5626 0.2946 0.058 Uiso 1 1 calc R . . . .
C20 C 0.1858(2) 0.6985(4) 0.2683(2) 0.0486(11) Uani 1 1 d . . . . .
H20A H 0.2082 0.7334 0.3049 0.058 Uiso 1 1 calc R . . . .
H20B H 0.1846 0.7456 0.2356 0.058 Uiso 1 1 calc R . . . .
O3 O 0.1020(4) 0.8942(6) 0.1763(3) 0.136(3) Uani 1 1 d . . . . .
H3A H 0.0614 0.8664 0.1702 0.203 Uiso 1 1 calc GR . . . .
C21 C 0.0683(6) 0.9796(9) 0.0831(5) 0.141(4) Uani 1 1 d . . . . .
H21A H 0.0902 1.0155 0.0549 0.212 Uiso 1 1 calc GR . . . .
H21B H 0.0501 1.0280 0.1078 0.212 Uiso 1 1 calc GR . . . .
H21C H 0.0281 0.9383 0.0624 0.212 Uiso 1 1 calc GR . . . .
C22 C 0.1224(6) 0.9160(7) 0.1191(6) 0.126(4) Uani 1 1 d . . . . .
H22A H 0.1701 0.9497 0.1262 0.151 Uiso 1 1 calc R . . . .
H22B H 0.1263 0.8524 0.0984 0.151 Uiso 1 1 calc R . . . .
O4 O 0.4285(5) 0.5694(6) 0.2513(5) 0.198(4) Uani 1 1 d . . . . .
H4C H 0.4622 0.5855 0.2802 0.297 Uiso 1 1 d R . . . .
H4D H 0.4067 0.5119 0.2459 0.297 Uiso 1 1 d R . . . .
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'
Cd Cd 0.1185 4.6533 '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'
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'
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
O1 Cd1 O2 84.14(11) . .
O1 Cd1 N1 78.72(13) . .
O1 Cd1 N2 147.54(12) . .
O1 Cd1 N3 103.53(14) . .
O1 Cd1 N4 127.14(12) . .
O2 Cd1 N2 124.35(12) . .
N1 Cd1 O2 162.44(12) . .
N1 Cd1 N2 71.27(13) . .
N3 Cd1 O2 76.47(12) . .
N3 Cd1 N1 103.75(15) . .
N3 Cd1 N2 72.74(13) . .
N4 Cd1 O2 86.51(12) . .
N4 Cd1 N1 106.89(14) . .
N4 Cd1 N2 74.81(12) . .
N4 Cd1 N3 124.39(14) . .
C1 O1 Cd1 128.2(3) . .
C14 O2 Cd1 120.4(3) . .
C7 N1 Cd1 127.9(3) . .
C7 N1 C8 118.1(4) . .
C8 N1 Cd1 113.3(3) . .
C9 N2 Cd1 109.6(3) . .
C9 N2 C19 110.7(4) . .
C10 N2 Cd1 105.3(3) . .
C10 N2 C9 112.5(4) . .
C10 N2 C19 113.5(4) . .
C19 N2 Cd1 104.7(3) . .
C11 N3 Cd1 114.2(3) . .
C12 N3 Cd1 124.7(3) . .
C12 N3 C11 120.3(4) . .
Cd1 N4 H4A 110.0 . .
Cd1 N4 H4B 110.0 . .
H4A N4 H4B 108.4 . .
C20 N4 Cd1 108.4(3) . .
C20 N4 H4A 110.0 . .
C20 N4 H4B 110.0 . .
O1 C1 C2 120.4(4) . .
O1 C1 C6 125.0(4) . .
C2 C1 C6 114.6(4) . .
C1 C2 Cl1 116.7(3) . .
C3 C2 Cl1 119.4(4) . .
C3 C2 C1 123.9(5) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.5(5) . .
C4 C3 H3 120.2 . .
C3 C4 Cl2 120.5(4) . .
C3 C4 C5 120.6(5) . .
C5 C4 Cl2 118.9(4) . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.1(5) . .
C6 C5 H5 119.9 . .
C1 C6 C7 123.5(4) . .
C5 C6 C1 121.3(4) . .
C5 C6 C7 115.1(4) . .
N1 C7 C6 125.7(5) . .
N1 C7 H7 117.1 . .
C6 C7 H7 117.1 . .
N1 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
N1 C8 C9 109.3(4) . .
H8A C8 H8B 108.3 . .
C9 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
N2 C9 C8 111.3(4) . .
N2 C9 H9A 109.4 . .
N2 C9 H9B 109.4 . .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N2 C10 H10A 109.4 . .
N2 C10 H10B 109.4 . .
N2 C10 C11 111.0(4) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
N3 C11 C10 108.4(4) . .
N3 C11 H11A 110.0 . .
N3 C11 H11B 110.0 . .
C10 C11 H11A 110.0 . .
C10 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
N3 C12 H12 116.8 . .
N3 C12 C13 126.4(4) . .
C13 C12 H12 116.8 . .
C14 C13 C12 122.6(4) . .
C18 C13 C12 116.2(4) . .
C18 C13 C14 120.8(4) . .
O2 C14 C13 124.3(4) . .
O2 C14 C15 120.9(4) . .
C13 C14 C15 114.7(4) . .
C14 C15 Cl3 117.6(4) . .
C16 C15 Cl3 118.2(4) . .
C16 C15 C14 124.1(4) . .
C15 C16 H16 120.6 . .
C15 C16 C17 118.9(5) . .
C17 C16 H16 120.6 . .
C16 C17 Cl4 119.1(4) . .
C18 C17 Cl4 119.9(4) . .
C18 C17 C16 120.9(5) . .
C13 C18 H18 119.8 . .
C17 C18 C13 120.5(5) . .
C17 C18 H18 119.8 . .
N2 C19 H19A 109.0 . .
N2 C19 H19B 109.0 . .
N2 C19 C20 112.9(4) . .
H19A C19 H19B 107.8 . .
C20 C19 H19A 109.0 . .
C20 C19 H19B 109.0 . .
N4 C20 C19 110.9(4) . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.0 . .
C22 O3 H3A 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
O3 C22 H22A 109.5 . .
O3 C22 H22B 109.5 . .
C21 C22 O3 110.5(9) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
H4C O4 H4D 126.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.217(3) .
Cd1 O2 2.334(3) .
Cd1 N1 2.327(4) .
Cd1 N2 2.543(3) .
Cd1 N3 2.280(4) .
Cd1 N4 2.250(3) .
Cl1 C2 1.745(5) .
Cl2 C4 1.752(5) .
Cl3 C15 1.743(5) .
Cl4 C17 1.739(5) .
O1 C1 1.288(5) .
O2 C14 1.294(5) .
N1 C7 1.277(6) .
N1 C8 1.466(5) .
N2 C9 1.473(6) .
N2 C10 1.460(6) .
N2 C19 1.477(6) .
N3 C11 1.467(6) .
N3 C12 1.277(6) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 C20 1.471(5) .
C1 C2 1.421(6) .
C1 C6 1.424(6) .
C2 C3 1.374(7) .
C3 H3 0.9300 .
C3 C4 1.364(8) .
C4 C5 1.386(7) .
C5 H5 0.9300 .
C5 C6 1.402(6) .
C6 C7 1.465(6) .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.519(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.513(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C12 C13 1.437(6) .
C13 C14 1.429(6) .
C13 C18 1.410(6) .
C14 C15 1.430(6) .
C15 C16 1.370(7) .
C16 H16 0.9300 .
C16 C17 1.381(8) .
C17 C18 1.375(7) .
C18 H18 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.497(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O3 H3A 0.8200 .
O3 C22 1.474(12) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21 C22 1.423(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O4 H4C 0.8352 .
O4 H4D 0.8499 .
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
Cd1 O1 C1 C2 -147.0(3) . . . .
Cd1 O1 C1 C6 34.4(7) . . . .
Cd1 O2 C14 C13 -37.8(5) . . . .
Cd1 O2 C14 C15 145.1(3) . . . .
Cd1 N1 C7 C6 -6.6(7) . . . .
Cd1 N1 C8 C9 -51.4(5) . . . .
Cd1 N2 C9 C8 -31.8(5) . . . .
Cd1 N2 C10 C11 -43.1(5) . . . .
Cd1 N2 C19 C20 -28.5(5) . . . .
Cd1 N3 C11 C10 -46.4(6) . . . .
Cd1 N3 C12 C13 16.8(8) . . . .
Cd1 N4 C20 C19 -56.0(4) . . . .
Cl1 C2 C3 C4 179.3(4) . . . .
Cl2 C4 C5 C6 177.7(4) . . . .
Cl3 C15 C16 C17 176.0(4) . . . .
Cl4 C17 C18 C13 -178.6(4) . . . .
O1 C1 C2 Cl1 2.2(6) . . . .
O1 C1 C2 C3 -178.2(4) . . . .
O1 C1 C6 C5 177.7(4) . . . .
O1 C1 C6 C7 -2.8(7) . . . .
O2 C14 C15 Cl3 3.4(6) . . . .
O2 C14 C15 C16 -178.6(4) . . . .
N1 C8 C9 N2 55.3(5) . . . .
N2 C10 C11 N3 61.4(6) . . . .
N2 C19 C20 N4 58.4(6) . . . .
N3 C12 C13 C14 19.8(9) . . . .
N3 C12 C13 C18 -167.3(6) . . . .
C1 C2 C3 C4 -0.2(8) . . . .
C1 C6 C7 N1 -11.2(8) . . . .
C2 C1 C6 C5 -1.0(7) . . . .
C2 C1 C6 C7 178.5(4) . . . .
C2 C3 C4 Cl2 -178.1(4) . . . .
C2 C3 C4 C5 0.4(8) . . . .
C3 C4 C5 C6 -0.9(8) . . . .
C4 C5 C6 C1 1.2(7) . . . .
C4 C5 C6 C7 -178.4(5) . . . .
C5 C6 C7 N1 168.4(5) . . . .
C6 C1 C2 Cl1 -179.1(3) . . . .
C6 C1 C2 C3 0.5(7) . . . .
C7 N1 C8 C9 119.6(5) . . . .
C8 N1 C7 C6 -176.1(4) . . . .
C9 N2 C10 C11 76.3(5) . . . .
C9 N2 C19 C20 -146.5(4) . . . .
C10 N2 C9 C8 -148.6(4) . . . .
C10 N2 C19 C20 85.8(5) . . . .
C11 N3 C12 C13 -174.0(5) . . . .
C12 N3 C11 C10 143.3(5) . . . .
C12 C13 C14 O2 -6.8(7) . . . .
C12 C13 C14 C15 170.5(4) . . . .
C12 C13 C18 C17 -174.7(5) . . . .
C13 C14 C15 Cl3 -174.0(3) . . . .
C13 C14 C15 C16 4.0(7) . . . .
C14 C13 C18 C17 -1.7(8) . . . .
C14 C15 C16 C17 -2.0(8) . . . .
C15 C16 C17 Cl4 -179.6(4) . . . .
C15 C16 C17 C18 -2.2(8) . . . .
C16 C17 C18 C13 3.9(8) . . . .
C18 C13 C14 O2 -179.4(4) . . . .
C18 C13 C14 C15 -2.1(6) . . . .
C19 N2 C9 C8 83.2(5) . . . .
C19 N2 C10 C11 -157.0(4) . . . .
