#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117024.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_7117024
loop_
_publ_author_name
'Fan Yang'
'Qi-Kui Liu'
'Dan Wu'
'An-Yan Li'
'Yu-Bin Dong'
_publ_section_title
;
 p-Benzoquinone adsorption-separation, sensing and its photoinduced
 transformation within a robust Cd(II)-MOF in a SC-SC fashion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7443
_journal_paper_doi               10.1039/C5cc00127G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C54 H40 Cd Cl2 N12 O10'
_chemical_formula_weight         1200.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-30 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8664(4)
_cell_length_b                   15.8664(4)
_cell_length_c                   21.7986(13)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2200
_cell_measurement_theta_min      3.4120
_cell_volume                     5487.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16438
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+8.7973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4658
_reflns_number_total             5167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00127g2.cif
_cod_data_source_block           exp_669
_cod_original_cell_volume        5487.7(4)
_cod_database_code               7117024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7560(3) 0.9629(3) 0.7862(2) 0.0266(12) Uani 1 1 d . . .
H1 H 0.7603 0.9941 0.8222 0.032 Uiso 1 1 calc R . .
C2 C 0.6913(3) 0.9045(3) 0.7816(2) 0.0255(11) Uani 1 1 d . . .
H2 H 0.6543 0.8969 0.8142 0.031 Uiso 1 1 calc R . .
C3 C 0.6815(3) 0.8568(3) 0.7281(2) 0.0200(10) Uani 1 1 d . . .
C4 C 0.7383(3) 0.8753(3) 0.6802(2) 0.0256(11) Uani 1 1 d . . .
H4 H 0.7334 0.8480 0.6427 0.031 Uiso 1 1 calc R . .
C5 C 0.8014(3) 0.9341(3) 0.6893(2) 0.0252(10) Uani 1 1 d . . .
H5 H 0.8383 0.9447 0.6571 0.030 Uiso 1 1 calc R . .
C6 C 0.6164(3) 0.7904(3) 0.7226(2) 0.0223(10) Uani 1 1 d . . .
C7 C 0.5472(3) 0.7854(3) 0.7620(2) 0.0315(13) Uani 1 1 d . . .
H7 H 0.5404 0.8259 0.7925 0.038 Uiso 1 1 calc R . .
C8 C 0.4890(3) 0.7215(4) 0.7566(3) 0.0378(14) Uani 1 1 d . . .
H8 H 0.4427 0.7203 0.7828 0.045 Uiso 1 1 calc R . .
C9 C 0.4983(4) 0.6593(3) 0.7128(2) 0.0316(12) Uani 1 1 d . . .
H9 H 0.4580 0.6171 0.7090 0.038 Uiso 1 1 calc R . .
C10 C 0.5688(3) 0.6600(3) 0.6742(2) 0.0193(10) Uani 1 1 d . . .
C11 C 0.6269(3) 0.7258(3) 0.6789(2) 0.0183(10) Uani 1 1 d . . .
H11 H 0.6733 0.7270 0.6528 0.022 Uiso 1 1 calc R . .
C12 C 0.5768(3) 0.5917(3) 0.62934(19) 0.0143(9) Uani 1 1 d . . .
C13 C 0.6285(3) 0.4972(3) 0.56697(18) 0.0140(8) Uani 1 1 d . . .
C14 C 0.6911(3) 0.4412(3) 0.53705(19) 0.0179(9) Uani 1 1 d . . .
C15 C 0.7217(3) 0.4573(3) 0.4779(2) 0.0280(12) Uani 1 1 d . . .
H15 H 0.7031 0.5039 0.4559 0.034 Uiso 1 1 calc R . .
C16 C 0.7807(4) 0.4019(4) 0.4526(2) 0.0332(13) Uani 1 1 d . . .
H16 H 0.8003 0.4109 0.4130 0.040 Uiso 1 1 calc R . .
C17 C 0.8103(3) 0.3337(3) 0.4861(2) 0.0249(11) Uani 1 1 d . . .
H17 H 0.8494 0.2974 0.4686 0.030 Uiso 1 1 calc R . .
C18 C 0.7820(3) 0.3190(3) 0.5457(2) 0.0184(9) Uani 1 1 d . . .
C19 C 0.7207(3) 0.3741(3) 0.5697(2) 0.0187(10) Uani 1 1 d . . .
H19 H 0.6999 0.3644 0.6090 0.022 Uiso 1 1 calc R . .
C20 C 0.8123(3) 0.2468(3) 0.5828(2) 0.0187(9) Uani 1 1 d . . .
C21 C 0.7693(3) 0.2211(3) 0.6354(2) 0.0253(10) Uani 1 1 d . . .
H21 H 0.7180 0.2458 0.6455 0.030 Uiso 1 1 calc R . .
C22 C 0.8027(3) 0.1594(3) 0.6724(2) 0.0259(11) Uani 1 1 d . . .
H22 H 0.7724 0.1434 0.7070 0.031 Uiso 1 1 calc R . .
C23 C 0.9150(3) 0.1398(3) 0.6089(2) 0.0197(10) Uani 1 1 d . . .
H23 H 0.9636 0.1103 0.5984 0.024 Uiso 1 1 calc R . .
C24 C 0.8858(3) 0.2021(3) 0.5688(2) 0.0204(10) Uani 1 1 d . . .
H24 H 0.9152 0.2138 0.5329 0.024 Uiso 1 1 calc R . .
C25 C 0.4974(6) 0.0837(5) 0.8096(3) 0.0313(17) Uani 0.50 1 d PDU . .
C26 C 0.4692(6) 0.0056(5) 0.7782(4) 0.0313(18) Uani 0.50 1 d PDU . .
H26 H 0.4321 -0.0315 0.7973 0.038 Uiso 0.50 1 calc PR . .
C27 C 0.4976(6) -0.0098(5) 0.7231(4) 0.038(2) Uani 0.50 1 d PDU . .
H27 H 0.4786 -0.0581 0.7033 0.045 Uiso 0.50 1 calc PR . .
C28 C 0.5579(6) 0.0447(5) 0.6902(3) 0.0432(19) Uani 0.50 1 d PDU . .
C29 C 0.5783(6) 0.1231(6) 0.7224(5) 0.049(2) Uani 0.50 1 d PDU . .
H29 H 0.6124 0.1616 0.7019 0.059 Uiso 0.50 1 calc PR . .
C30 C 0.5524(7) 0.1438(5) 0.7779(5) 0.046(2) Uani 0.50 1 d PDU . .
H30 H 0.5685 0.1943 0.7961 0.056 Uiso 0.50 1 calc PR . .
Cd1 Cd 0.440916(18) 0.440916(18) 0.5000 0.01465(13) Uani 1 2 d S . .
Cl1 Cl 0.75701(16) 0.71621(16) 0.50313(16) 0.0366(6) Uani 0.50 1 d P . .
Cl2 Cl 0.61996(9) 0.38004(9) 0.7500 0.0426(5) Uani 1 2 d S . .
N1 N 0.8126(2) 0.9768(2) 0.74193(19) 0.0200(8) Uani 1 1 d . . .
N2 N 0.5129(2) 0.5523(3) 0.60443(18) 0.0209(8) Uani 1 1 d . . .
N3 N 0.5458(2) 0.4922(2) 0.56505(17) 0.0197(8) Uani 1 1 d . . .
N4 N 0.6501(2) 0.5588(3) 0.60694(17) 0.0190(8) Uani 1 1 d . . .
N5 N 0.7327(3) 0.5816(3) 0.6248(2) 0.0429(14) Uani 1 1 d . . .
N6 N 0.8768(2) 0.1205(2) 0.66150(16) 0.0190(8) Uani 1 1 d . . .
O1 O 0.7730(4) 0.7654(4) 0.55266(18) 0.0641(14) Uani 1 1 d . . .
O2 O 0.6784(3) 0.6784(3) 0.5000 0.093(3) Uani 1 2 d S . .
O3 O 0.8106(8) 0.6454(6) 0.5018(8) 0.103(5) Uani 0.50 1 d P . .
O4 O 0.6386(7) 0.4496(6) 0.7142(4) 0.105(3) Uani 0.75 1 d P A 1
O5 O 0.5989(5) 0.3251(6) 0.6974(4) 0.088(3) Uani 0.75 1 d P A 1
O6 O 0.4787(5) 0.0992(5) 0.8619(4) 0.0436(18) Uani 0.50 1 d PDU . .
O7 O 0.5858(6) 0.0266(6) 0.6409(4) 0.062(2) Uani 0.50 1 d PDU . .
O4W O 0.5755(15) 0.4611(12) 0.7326(9) 0.063(6) Uani 0.25 1 d PU A 2
O5W O 0.6634(12) 0.3017(11) 0.7327(7) 0.055(5) Uani 0.25 1 d PU A 2
H5A H 0.7612 0.5334 0.6208 0.066 Uiso 1 1 d R . .
H5B H 0.7419 0.6150 0.5910 0.066 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 0.0033 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 C1 C2 123.7(5) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 120.3(5) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 115.7(4) . .
C2 C3 C6 122.0(4) . .
C4 C3 C6 122.4(4) . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.9(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C7 C6 C11 117.9(4) . .
C7 C6 C3 122.7(4) . .
C11 C6 C3 119.3(4) . .
C8 C7 C6 121.1(5) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.9(5) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 119.7(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 119.3(4) . .
C11 C10 C12 122.9(4) . .
C9 C10 C12 117.7(4) . .
C10 C11 C6 121.0(4) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
N2 C12 N4 109.2(4) . .
N2 C12 C10 124.2(4) . .
N4 C12 C10 126.6(4) . .
N3 C13 N4 108.4(4) . .
N3 C13 C14 128.2(4) . .
N4 C13 C14 123.1(4) . .
C19 C14 C15 120.2(4) . .
C19 C14 C13 117.9(4) . .
C15 C14 C13 121.9(4) . .
C16 C15 C14 118.7(5) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C17 C16 C15 120.6(5) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.9(5) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 117.6(4) . .
C17 C18 C20 122.3(4) . .
C19 C18 C20 120.1(4) . .
C14 C19 C18 121.9(4) . .
C14 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C24 116.0(4) . .
C21 C20 C18 121.1(4) . .
C24 C20 C18 122.9(4) . .
C22 C21 C20 120.1(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
N6 C22 C21 124.0(4) . .
N6 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
N6 C23 C24 123.3(4) . .
N6 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C23 C24 C20 119.9(4) . .
C23 C24 H24 120.1 . .
C20 C24 H24 120.1 . .
O6 C25 C30 117.4(8) . .
O6 C25 C26 122.2(8) . .
C30 C25 C26 120.4(7) . .
C27 C26 C25 118.4(7) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C28 124.1(8) . .
C26 C27 H27 117.9 . .
C28 C27 H27 117.9 . .
O7 C28 C29 123.5(9) . .
O7 C28 C27 122.4(8) . .
C29 C28 C27 114.1(7) . .
C30 C29 C28 125.6(8) . .
C30 C29 H29 117.2 . .
C28 C29 H29 117.2 . .
C29 C30 C25 117.1(8) . .
C29 C30 H30 121.5 . .
C25 C30 H30 121.5 . .
N3 Cd1 N3 82.63(19) 6_556 .
N3 Cd1 N6 87.43(13) 6_556 2_544
N3 Cd1 N6 158.52(13) . 2_544
N3 Cd1 N6 158.52(13) 6_556 3_456
N3 Cd1 N6 87.43(13) . 3_456
N6 Cd1 N6 107.74(17) 2_544 3_456
N3 Cd1 N1 87.32(13) 6_556 3_466
N3 Cd1 N1 111.53(13) . 3_466
N6 Cd1 N1 86.86(14) 2_544 3_466
N6 Cd1 N1 78.66(14) 3_456 3_466
N3 Cd1 N1 111.53(13) 6_556 2_644
N3 Cd1 N1 87.32(13) . 2_644
N6 Cd1 N1 78.66(14) 2_544 2_644
N6 Cd1 N1 86.86(14) 3_456 2_644
N1 Cd1 N1 155.38(17) 3_466 2_644
Cl1 Cl1 O1 81.1(5) 6_556 .
Cl1 Cl1 O2 70.50(15) 6_556 .
O1 Cl1 O2 117.2(3) . .
Cl1 Cl1 O3 167.6(8) 6_556 .
O1 Cl1 O3 111.2(8) . .
O2 Cl1 O3 101.4(5) . .
Cl1 Cl1 O1 61.9(4) 6_556 6_556
O1 Cl1 O1 106.2(4) . 6_556
O2 Cl1 O1 107.3(3) . 6_556
O3 Cl1 O1 113.8(8) . 6_556
O4 Cl2 O4 131.2(9) . 5_666
O4 Cl2 O5W 115.5(8) . .
O4 Cl2 O5W 109.8(9) 5_666 .
O4 Cl2 O5W 109.8(9) . 5_666
O4 Cl2 O5W 115.5(8) 5_666 5_666
O5W Cl2 O5W 43.4(14) . 5_666
O4 Cl2 O5 94.7(6) . .
O4 Cl2 O5 97.5(5) 5_666 .
O5W Cl2 O5 53.7(7) . .
O5W Cl2 O5 96.5(8) 5_666 .
O4 Cl2 O5 97.5(5) . 5_666
O4 Cl2 O5 94.7(6) 5_666 5_666
O5W Cl2 O5 96.5(8) . 5_666
O5W Cl2 O5 53.7(7) 5_666 5_666
O5 Cl2 O5 150.2(7) . 5_666
O4 Cl2 O4W 87.2(11) . 5_666
O4 Cl2 O4W 44.0(8) 5_666 5_666
O5W Cl2 O4W 148.8(12) . 5_666
O5W Cl2 O4W 150.6(10) 5_666 5_666
O5 Cl2 O4W 106.1(9) . 5_666
O5 Cl2 O4W 101.6(9) 5_666 5_666
O4 Cl2 O4W 44.0(8) . .
O4 Cl2 O4W 87.2(11) 5_666 .
O5W Cl2 O4W 150.6(10) . .
O5W Cl2 O4W 148.8(12) 5_666 .
O5 Cl2 O4W 101.6(9) . .
O5 Cl2 O4W 106.1(9) 5_666 .
O4W Cl2 O4W 43.4(17) 5_666 .
C1 N1 C5 116.4(4) . .
C1 N1 Cd1 126.9(3) . 3_566
C5 N1 Cd1 116.4(3) . 3_566
C12 N2 N3 107.1(3) . .
C13 N3 N2 108.4(3) . .
C13 N3 Cd1 138.8(3) . .
N2 N3 Cd1 110.4(3) . .
C13 N4 C12 107.0(3) . .
C13 N4 N5 126.5(4) . .
C12 N4 N5 126.4(4) . .
N4 N5 H5A 102.9 . .
N4 N5 H5B 94.3 . .
H5A N5 H5B 109.6 . .
C23 N6 C22 116.3(4) . .
C23 N6 Cd1 126.5(3) . 3_556
C22 N6 Cd1 114.6(3) . 3_556
Cl1 O1 Cl1 37.0(2) . 6_556
Cl1 O2 Cl1 39.0(3) 6_556 .
O4W O4W Cl2 68.3(8) 5_666 .
O5W O5W Cl2 68.3(7) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.337(6) .
C1 C2 1.387(7) .
C1 H1 0.9300 .
C2 C3 1.399(7) .
C2 H2 0.9300 .
C3 C4 1.409(7) .
C3 C6 1.480(7) .
C4 C5 1.382(7) .
C4 H4 0.9300 .
C5 N1 1.344(6) .
C5 H5 0.9300 .
C6 C7 1.396(7) .
C6 C11 1.410(7) .
C7 C8 1.376(7) .
C7 H7 0.9300 .
C8 C9 1.381(7) .
C8 H8 0.9300 .
C9 C10 1.399(7) .
C9 H9 0.9300 .
C10 C11 1.397(6) .
C10 C12 1.466(6) .
C11 H11 0.9300 .
C12 N2 1.310(5) .
C12 N4 1.364(5) .
C13 N3 1.316(6) .
C13 N4 1.353(6) .
C13 C14 1.484(6) .
C14 C19 1.365(6) .
C14 C15 1.401(6) .
C15 C16 1.397(7) .
C15 H15 0.9300 .
C16 C17 1.387(7) .
C16 H16 0.9300 .
C17 C18 1.395(7) .
C17 H17 0.9300 .
C18 C19 1.408(6) .
C18 C20 1.481(6) .
C19 H19 0.9300 .
C20 C21 1.395(6) .
C20 C24 1.399(6) .
C21 C22 1.375(7) .
C21 H21 0.9300 .
C22 N6 1.348(6) .
C22 H22 0.9300 .
C23 N6 1.332(6) .
C23 C24 1.399(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O6 1.203(6) .
C25 C30 1.466(6) .
C25 C26 1.484(6) .
C26 C27 1.307(7) .
C26 H26 0.9300 .
C27 C28 1.475(6) .
C27 H27 0.9300 .
C28 O7 1.198(6) .
C28 C29 1.465(6) .
C29 C30 1.319(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
Cd1 N3 2.333(4) 6_556
Cd1 N3 2.333(4) .
Cd1 N6 2.389(4) 2_544
Cd1 N6 2.389(4) 3_456
Cd1 N1 2.425(4) 3_466
Cd1 N1 2.425(4) 2_644
Cl1 Cl1 0.925(5) 6_556
Cl1 O1 1.357(5) .
Cl1 O2 1.386(7) .
Cl1 O3 1.409(10) .
Cl1 O1 1.520(5) 6_556
Cl2 O4 1.384(9) .
Cl2 O4 1.384(9) 5_666
Cl2 O5W 1.470(17) .
Cl2 O5W 1.470(17) 5_666
Cl2 O5 1.479(8) .
Cl2 O5 1.479(8) 5_666
Cl2 O4W 1.51(2) 5_666
Cl2 O4W 1.51(2) .
N1 Cd1 2.425(4) 3_566
N2 N3 1.385(5) .
N4 N5 1.415(5) .
N5 H5A 0.8920 .
N5 H5B 0.9189 .
N6 Cd1 2.389(3) 3_556
O1 Cl1 1.520(5) 6_556
O2 Cl1 1.386(7) 6_556
O4W O4W 1.12(4) 5_666
O5W O5W 1.09(3) 5_666
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
N1 C1 C2 C3 -1.0(8) . . . .
C1 C2 C3 C4 -2.6(7) . . . .
C1 C2 C3 C6 176.4(5) . . . .
C2 C3 C4 C5 3.3(7) . . . .
C6 C3 C4 C5 -175.7(5) . . . .
C3 C4 C5 N1 -0.5(8) . . . .
C2 C3 C6 C7 17.7(8) . . . .
C4 C3 C6 C7 -163.4(5) . . . .
C2 C3 C6 C11 -157.7(5) . . . .
C4 C3 C6 C11 21.2(8) . . . .
C11 C6 C7 C8 -2.9(8) . . . .
C3 C6 C7 C8 -178.4(5) . . . .
C6 C7 C8 C9 1.5(10) . . . .
C7 C8 C9 C10 1.3(9) . . . .
C8 C9 C10 C11 -2.6(8) . . . .
C8 C9 C10 C12 178.8(5) . . . .
C9 C10 C11 C6 1.2(7) . . . .
C12 C10 C11 C6 179.7(4) . . . .
C7 C6 C11 C10 1.5(8) . . . .
C3 C6 C11 C10 177.2(4) . . . .
C11 C10 C12 N2 -148.7(5) . . . .
C9 C10 C12 N2 29.8(7) . . . .
C11 C10 C12 N4 31.5(7) . . . .
C9 C10 C12 N4 -149.9(5) . . . .
N3 C13 C14 C19 -92.0(6) . . . .
N4 C13 C14 C19 81.1(6) . . . .
N3 C13 C14 C15 90.1(6) . . . .
N4 C13 C14 C15 -96.9(5) . . . .
C19 C14 C15 C16 2.0(7) . . . .
C13 C14 C15 C16 179.9(5) . . . .
C14 C15 C16 C17 -1.9(8) . . . .
C15 C16 C17 C18 -0.1(8) . . . .
C16 C17 C18 C19 1.9(7) . . . .
C16 C17 C18 C20 -179.9(5) . . . .
C15 C14 C19 C18 -0.2(7) . . . .
C13 C14 C19 C18 -178.2(4) . . . .
C17 C18 C19 C14 -1.8(7) . . . .
C20 C18 C19 C14 -180.0(4) . . . .
C17 C18 C20 C21 -164.2(5) . . . .
C19 C18 C20 C21 13.9(7) . . . .
C17 C18 C20 C24 17.7(7) . . . .
C19 C18 C20 C24 -164.2(4) . . . .
C24 C20 C21 C22 4.5(7) . . . .
C18 C20 C21 C22 -173.8(5) . . . .
C20 C21 C22 N6 0.4(8) . . . .
N6 C23 C24 C20 -0.9(7) . . . .
C21 C20 C24 C23 -4.2(7) . . . .
C18 C20 C24 C23 174.0(4) . . . .
O6 C25 C26 C27 -174.6(10) . . . .
C30 C25 C26 C27 3.1(14) . . . .
C25 C26 C27 C28 1.5(15) . . . .
C26 C27 C28 O7 176.3(11) . . . .
C26 C27 C28 C29 -5.3(15) . . . .
O7 C28 C29 C30 -176.4(12) . . . .
C27 C28 C29 C30 5.2(17) . . . .
C28 C29 C30 C25 -1.1(17) . . . .
O6 C25 C30 C29 174.6(11) . . . .
C26 C25 C30 C29 -3.2(15) . . . .
C2 C1 N1 C5 3.8(8) . . . .
C2 C1 N1 Cd1 -169.2(4) . . . 3_566
C4 C5 N1 C1 -3.0(8) . . . .
C4 C5 N1 Cd1 170.7(4) . . . 3_566
N4 C12 N2 N3 0.1(5) . . . .
C10 C12 N2 N3 -179.7(4) . . . .
N4 C13 N3 N2 0.3(5) . . . .
C14 C13 N3 N2 174.2(4) . . . .
N4 C13 N3 Cd1 159.6(3) . . . .
C14 C13 N3 Cd1 -26.6(7) . . . .
C12 N2 N3 C13 -0.3(5) . . . .
C12 N2 N3 Cd1 -165.8(3) . . . .
N3 Cd1 N3 C13 -65.1(4) 6_556 . . .
N6 Cd1 N3 C13 -2.0(7) 2_544 . . .
N6 Cd1 N3 C13 134.0(5) 3_456 . . .
N1 Cd1 N3 C13 -149.3(4) 3_466 . . .
N1 Cd1 N3 C13 47.0(5) 2_644 . . .
N3 Cd1 N3 N2 93.8(3) 6_556 . . .
N6 Cd1 N3 N2 157.0(3) 2_544 . . .
N6 Cd1 N3 N2 -67.1(3) 3_456 . . .
N1 Cd1 N3 N2 9.7(3) 3_466 . . .
N1 Cd1 N3 N2 -154.1(3) 2_644 . . .
N3 C13 N4 C12 -0.2(5) . . . .
C14 C13 N4 C12 -174.5(4) . . . .
N3 C13 N4 N5 176.6(5) . . . .
C14 C13 N4 N5 2.3(7) . . . .
N2 C12 N4 C13 0.1(5) . . . .
C10 C12 N4 C13 179.9(4) . . . .
N2 C12 N4 N5 -176.8(5) . . . .
C10 C12 N4 N5 3.0(7) . . . .
C24 C23 N6 C22 5.7(7) . . . .
C24 C23 N6 Cd1 -154.7(4) . . . 3_556
C21 C22 N6 C23 -5.5(7) . . . .
C21 C22 N6 Cd1 157.3(4) . . . 3_556
O2 Cl1 O1 Cl1 -62.6(3) . . . 6_556
O3 Cl1 O1 Cl1 -178.5(7) . . . 6_556
O1 Cl1 O1 Cl1 57.2(3) 6_556 . . 6_556
O1 Cl1 O2 Cl1 68.5(5) . . . 6_556
O3 Cl1 O2 Cl1 -170.2(10) . . . 6_556
O1 Cl1 O2 Cl1 -50.7(4) 6_556 . . 6_556
O4 Cl2 O4W O4W -174(3) . . . 5_666
O4 Cl2 O4W O4W 4(2) 5_666 . . 5_666
O5W Cl2 O4W O4W 131(2) . . . 5_666
O5W Cl2 O4W O4W -134(2) 5_666 . . 5_666
O5 Cl2 O4W O4W 101(2) . . . 5_666
O5 Cl2 O4W O4W -90(2) 5_666 . . 5_666
O4 Cl2 O5W O5W 92.4(18) . . . 5_666
O4 Cl2 O5W O5W -106.5(18) 5_666 . . 5_666
O5 Cl2 O5W O5W 169(2) . . . 5_666
O5 Cl2 O5W O5W -9.2(19) 5_666 . . 5_666
O4W Cl2 O5W O5W -135(2) 5_666 . . 5_666
O4W Cl2 O5W O5W 131(2) . . . 5_666
