#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117026.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_7117026
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 H41.2 Cd Cl2 N12 O10'
_chemical_formula_weight         1201.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 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                   15.90821(18)
_cell_length_b                   15.90821(18)
_cell_length_c                   21.6184(4)
_cell_measurement_reflns_used    7798
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      27.9830
_cell_measurement_theta_min      3.7370
_cell_volume                     5470.99(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.03(11)
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15884
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.092
_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   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0447
_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)+(0.0728P)²+6.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4709
_reflns_number_total             5142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00127g2.cif
_cod_data_source_block           exp_647
_cod_original_cell_volume        5471.00(13)
_cod_database_code               7117026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
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 0.9134(3) 0.8594(3) 0.3588(2) 0.0225(10) Uani 1 1 d . . .
H1 H 0.9623 0.8880 0.3481 0.027 Uiso 1 1 calc R . .
C2 C 0.8845(3) 0.7978(3) 0.3189(2) 0.0223(10) Uani 1 1 d . . .
H2 H 0.9140 0.7857 0.2828 0.027 Uiso 1 1 calc R . .
C3 C 0.8108(3) 0.7537(3) 0.3328(2) 0.0214(10) Uani 1 1 d . . .
C4 C 0.7681(3) 0.7809(3) 0.3856(2) 0.0250(10) Uani 1 1 d . . .
H4 H 0.7165 0.7572 0.3956 0.030 Uiso 1 1 calc R . .
C5 C 0.8013(3) 0.8420(3) 0.4228(2) 0.0253(11) Uani 1 1 d . . .
H5 H 0.7712 0.8581 0.4577 0.030 Uiso 1 1 calc R . .
C6 C 0.7800(3) 0.6815(3) 0.2959(2) 0.0202(9) Uani 1 1 d . . .
C7 C 0.8095(3) 0.6651(3) 0.2365(2) 0.0270(11) Uani 1 1 d . . .
H7 H 0.8497 0.7004 0.2190 0.032 Uiso 1 1 calc R . .
C8 C 0.7799(4) 0.5973(4) 0.2032(2) 0.0351(13) Uani 1 1 d . . .
H8 H 0.7997 0.5880 0.1633 0.042 Uiso 1 1 calc R . .
C9 C 0.7209(3) 0.5428(4) 0.2285(2) 0.0308(12) Uani 1 1 d . . .
H9 H 0.7022 0.4964 0.2063 0.037 Uiso 1 1 calc R . .
C10 C 0.6902(3) 0.5588(3) 0.28779(18) 0.0188(9) Uani 1 1 d . . .
C11 C 0.7198(3) 0.6269(3) 0.32052(19) 0.0192(10) Uani 1 1 d . . .
H11 H 0.6993 0.6368 0.3601 0.023 Uiso 1 1 calc R . .
C12 C 0.6272(3) 0.5033(3) 0.31857(18) 0.0161(8) Uani 1 1 d . . .
C13 C 0.5767(3) 0.4083(3) 0.38105(18) 0.0165(9) Uani 1 1 d . . .
C14 C 0.5687(3) 0.3389(3) 0.42555(19) 0.0207(9) Uani 1 1 d . . .
C15 C 0.4970(4) 0.3370(4) 0.4630(2) 0.0333(12) Uani 1 1 d . . .
H15 H 0.4567 0.3790 0.4595 0.040 Uiso 1 1 calc R . .
C16 C 0.4862(3) 0.2732(4) 0.5051(3) 0.0442(15) Uani 1 1 d . . .
H16 H 0.4388 0.2729 0.5304 0.053 Uiso 1 1 calc R . .
C17 C 0.5450(3) 0.2089(3) 0.5106(3) 0.0348(13) Uani 1 1 d . . .
H17 H 0.5373 0.1665 0.5396 0.042 Uiso 1 1 calc R . .
C18 C 0.6167(3) 0.2084(3) 0.4717(2) 0.0235(10) Uani 1 1 d . . .
C19 C 0.6271(3) 0.2732(3) 0.4296(2) 0.0206(9) Uani 1 1 d . . .
H19 H 0.6736 0.2732 0.4036 0.025 Uiso 1 1 calc R . .
C20 C 0.6813(3) 0.1427(3) 0.4779(2) 0.0210(10) Uani 1 1 d . . .
C21 C 0.6909(3) 0.0950(3) 0.5318(2) 0.0273(11) Uani 1 1 d . . .
H21 H 0.6535 0.1017 0.5644 0.033 Uiso 1 1 calc R . .
C22 C 0.7564(3) 0.0376(3) 0.5364(2) 0.0278(11) Uani 1 1 d . . .
H22 H 0.7611 0.0066 0.5727 0.033 Uiso 1 1 calc R . .
C23 C 0.8027(3) 0.0670(3) 0.4394(2) 0.0288(11) Uani 1 1 d . . .
H23 H 0.8404 0.0575 0.4072 0.035 Uiso 1 1 calc R . .
C24 C 0.7389(3) 0.1248(3) 0.4303(2) 0.0297(12) Uani 1 1 d . . .
H24 H 0.7341 0.1522 0.3925 0.036 Uiso 1 1 calc R . .
Cd1 Cd 0.441149(18) 0.558851(18) 0.2500 0.01596(13) Uani 1 2 d S . .
Cl1 Cl 0.75192(17) 0.28055(17) 0.2506(3) 0.0449(10) Uani 0.50 1 d P . .
Cl2 Cl 0.12069(11) 0.87931(11) 0.2500 0.0635(7) Uani 1 2 d SD . .
N1 N 0.8756(2) 0.8802(3) 0.41147(16) 0.0222(8) Uani 1 1 d . . .
N2 N 0.5456(2) 0.5077(2) 0.31612(17) 0.0213(8) Uani 1 1 d . . .
N3 N 0.5127(2) 0.4468(3) 0.35555(17) 0.0214(8) Uani 1 1 d . . .
N4 N 0.6493(2) 0.4422(3) 0.35865(16) 0.0215(8) Uani 1 1 d . . .
N5 N 0.7316(3) 0.4214(3) 0.3783(2) 0.0418(13) Uani 1 1 d . . .
H5A H 0.7760 0.4533 0.3770 0.063 Uiso 1 1 d R . .
H5B H 0.7581 0.3913 0.3499 0.063 Uiso 1 1 d R . .
N6 N 0.8130(2) 0.0241(2) 0.49202(17) 0.0210(8) Uani 1 1 d . . .
O1 O 0.7765(4) 0.2371(4) 0.3027(2) 0.0762(17) Uani 1 1 d . . .
O2 O 0.6771(4) 0.3229(4) 0.2500 0.110(4) Uani 1 2 d S . .
O3 O 0.8033(10) 0.3491(8) 0.2399(9) 0.128(6) Uani 0.50 1 d P . .
O4 O 0.1001(6) 0.8232(6) 0.2977(4) 0.099(3) Uani 0.75 1 d PDU A 1
O5 O 0.1346(8) 0.9441(6) 0.2902(4) 0.121(3) Uani 0.75 1 d PDU A 1
C25 C 0.4932(8) 0.9319(8) 0.5587(7) 0.114(4) Uani 0.20 1 d PDU B 1
C26 C 0.4537(8) 1.0014(8) 0.5288(7) 0.114(4) Uani 0.20 1 d PDU B 1
H26 H 0.4191 1.0364 0.5520 0.136 Uiso 0.20 1 calc PR B 1
C27 C 0.4647(8) 1.0184(8) 0.4679(7) 0.140(7) Uani 0.20 1 d PDU B 1
H27 H 0.4380 1.0643 0.4499 0.168 Uiso 0.20 1 calc PR B 1
C28 C 0.5176(10) 0.9653(10) 0.4316(7) 0.153(5) Uani 0.20 1 d PDU B 1
C29 C 0.5597(11) 0.8927(11) 0.4608(9) 0.146(5) Uani 0.20 1 d PDU B 1
H29 H 0.5942 0.8578 0.4374 0.175 Uiso 0.20 1 calc PR B 1
C30 C 0.5480(9) 0.8774(10) 0.5209(9) 0.130(13) Uani 0.20 1 d PDU B 1
H30 H 0.5748 0.8318 0.5392 0.156 Uiso 0.20 1 calc PR B 1
O6 O 0.4861(14) 0.9121(14) 0.6139(7) 0.114(7) Uani 0.20 1 d PDU B 1
O7 O 0.5312(16) 0.9768(17) 0.3759(7) 0.155(5) Uani 0.20 1 d PDU B 1
O4W O 0.1486(15) 0.7989(8) 0.2620(12) 0.085(8) Uani 0.25 1 d PDU A 2
O5W O 0.0767(13) 0.9506(10) 0.2702(9) 0.071(6) Uani 0.25 1 d PDU A 2
C25W C 0.4932(8) 0.9319(8) 0.5587(7) 0.114(4) Uani 0.30 1 d PDU C 2
H25W H 0.4856 0.9201 0.6005 0.137 Uiso 0.30 1 calc PR C 2
C26W C 0.4537(8) 1.0014(8) 0.5288(7) 0.114(4) Uani 0.30 1 d PDU C 2
H26W H 0.4191 1.0364 0.5520 0.136 Uiso 0.30 1 calc PR C 2
C27W C 0.4647(8) 1.0184(8) 0.4679(7) 0.140(7) Uani 0.30 1 d PDU C 2
C28W C 0.5176(10) 0.9653(10) 0.4316(7) 0.153(5) Uani 0.30 1 d PDU C 2
H28W H 0.5255 0.9763 0.3897 0.184 Uiso 0.30 1 calc PR C 2
C29W C 0.5567(11) 0.8978(11) 0.4588(8) 0.145(5) Uani 0.30 1 d PDU C 2
H29W H 0.5915 0.8626 0.4359 0.174 Uiso 0.30 1 calc PR C 2
C30W C 0.5434(9) 0.8835(9) 0.5210(8) 0.143(5) Uani 0.30 1 d PDU C 2
O6W O 0.4224(13) 1.0907(11) 0.4385(11) 0.160(6) Uani 0.30 1 d PDU C 2
H6W H 0.4472 1.1340 0.4480 0.239 Uiso 0.30 1 d PR C 2
O7W O 0.5837(12) 0.8115(11) 0.5509(10) 0.144(6) Uani 0.30 1 d PDU C 2
H7W H 0.5678 0.7680 0.5344 0.217 Uiso 0.30 1 calc PR C 2
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'
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'
Cl Cl 0.1484 0.1585 '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 124.0(4) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 120.0(4) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 115.3(4) . .
C4 C3 C6 121.3(4) . .
C2 C3 C6 123.3(4) . .
C5 C4 C3 120.9(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 C11 117.8(4) . .
C7 C6 C3 122.0(4) . .
C11 C6 C3 120.2(4) . .
C8 C7 C6 120.8(5) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.8(5) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 119.0(5) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 119.8(4) . .
C11 C10 C12 117.8(4) . .
C9 C10 C12 122.5(4) . .
C10 C11 C6 121.8(4) . .
C10 C11 H11 119.1 . .
C6 C11 H11 119.1 . .
N2 C12 N4 108.9(4) . .
N2 C12 C10 128.4(4) . .
N4 C12 C10 122.5(4) . .
N3 C13 N4 108.9(4) . .
N3 C13 C14 124.0(4) . .
N4 C13 C14 127.1(4) . .
C15 C14 C19 119.2(4) . .
C15 C14 C13 117.7(4) . .
C19 C14 C13 122.9(4) . .
C16 C15 C14 120.1(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.9(5) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 119.7(5) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 118.8(4) . .
C19 C18 C20 120.3(4) . .
C17 C18 C20 120.8(4) . .
C18 C19 C14 121.1(4) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
C21 C20 C24 115.4(4) . .
C21 C20 C18 122.5(4) . .
C24 C20 C18 122.1(4) . .
C22 C21 C20 119.9(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N6 C22 C21 124.1(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 120.6(4) . .
C23 C24 H24 119.7 . .
C20 C24 H24 119.7 . .
N2 Cd1 N2 83.04(18) 5_665 .
N2 Cd1 N1 87.80(12) 5_665 7_464
N2 Cd1 N1 158.69(13) . 7_464
N2 Cd1 N1 158.69(13) 5_665 3_465
N2 Cd1 N1 87.80(12) . 3_465
N1 Cd1 N1 106.75(18) 7_464 3_465
N2 Cd1 N6 87.13(13) 5_665 3_455
N2 Cd1 N6 111.30(13) . 3_455
N1 Cd1 N6 87.30(14) 7_464 3_455
N1 Cd1 N6 78.33(14) 3_465 3_455
N2 Cd1 N6 111.30(13) 5_665 7_564
N2 Cd1 N6 87.13(13) . 7_564
N1 Cd1 N6 78.33(14) 7_464 7_564
N1 Cd1 N6 87.30(14) 3_465 7_564
N6 Cd1 N6 155.86(17) 3_455 7_564
Cl1 Cl1 O2 74.50(15) 5_665 .
Cl1 Cl1 O1 82.9(8) 5_665 .
O2 Cl1 O1 120.2(4) . .
Cl1 Cl1 O3 165.6(13) 5_665 .
O2 Cl1 O3 97.1(6) . .
O1 Cl1 O3 111.5(9) . .
Cl1 Cl1 O1 67.7(8) 5_665 5_665
O2 Cl1 O1 113.4(4) . 5_665
O1 Cl1 O1 107.2(4) . 5_665
O3 Cl1 O1 106.5(9) . 5_665
Cl1 Cl1 O3 9.4(8) 5_665 5_665
O2 Cl1 O3 69.3(4) . 5_665
O1 Cl1 O3 79.6(6) . 5_665
O3 Cl1 O3 166.0(10) . 5_665
O1 Cl1 O3 77.1(6) 5_665 5_665
O5 Cl2 O5 130.5(11) 5_665 .
O5 Cl2 O4W 102.3(12) 5_665 .
O5 Cl2 O4W 121.9(12) . .
O5 Cl2 O4W 121.9(12) 5_665 5_665
O5 Cl2 O4W 102.3(12) . 5_665
O4W Cl2 O4W 56(2) . 5_665
O5 Cl2 O5W 87.3(12) 5_665 .
O5 Cl2 O5W 43.3(8) . .
O4W Cl2 O5W 148.5(14) . .
O4W Cl2 O5W 141.4(14) 5_665 .
O5 Cl2 O5W 43.3(8) 5_665 5_665
O5 Cl2 O5W 87.3(12) . 5_665
O4W Cl2 O5W 141.4(14) . 5_665
O4W Cl2 O5W 148.5(14) 5_665 5_665
O5W Cl2 O5W 44.8(17) . 5_665
O5 Cl2 O4 100.9(6) 5_665 .
O5 Cl2 O4 92.9(6) . .
O4W Cl2 O4 49.2(10) . .
O4W Cl2 O4 98.6(12) 5_665 .
O5W Cl2 O4 99.7(10) . .
O5W Cl2 O4 111.0(10) 5_665 .
O5 Cl2 O4 92.9(6) 5_665 5_665
O5 Cl2 O4 100.9(6) . 5_665
O4W Cl2 O4 98.6(12) . 5_665
O4W Cl2 O4 49.2(10) 5_665 5_665
O5W Cl2 O4 111.0(10) . 5_665
O5W Cl2 O4 99.7(10) 5_665 5_665
O4 Cl2 O4 146.9(8) . 5_665
C1 N1 C5 116.1(4) . .
C1 N1 Cd1 126.2(3) . 2_655
C5 N1 Cd1 114.8(3) . 2_655
C12 N2 N3 108.2(4) . .
C12 N2 Cd1 138.8(3) . .
N3 N2 Cd1 110.5(3) . .
C13 N3 N2 106.9(4) . .
C12 N4 C13 107.0(3) . .
C12 N4 N5 127.1(4) . .
C13 N4 N5 125.7(4) . .
N4 N5 H5A 127.2 . .
N4 N5 H5B 111.1 . .
H5A N5 H5B 84.7 . .
C22 N6 C23 116.6(4) . .
C22 N6 Cd1 127.0(3) . 2_645
C23 N6 Cd1 116.0(3) . 2_645
Cl1 O1 Cl1 29.4(2) . 5_665
Cl1 O2 Cl1 31.0(3) 5_665 .
Cl1 O3 Cl1 5.0(4) . 5_665
O6 C25 C26 126.3(13) . .
O6 C25 C30 116.0(13) . .
C26 C25 C30 117.7(9) . .
C27 C26 C25 122.5(9) . .
C27 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C26 C27 C28 119.5(8) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
O7 C28 C27 123.4(13) . .
O7 C28 C29 116.9(13) . .
C27 C28 C29 119.7(9) . .
C30 C29 C28 119.7(13) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C25 120.9(13) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
O4W O4W Cl2 62.1(10) 5_665 .
O5W O5W Cl2 67.6(9) 5_665 .
C30W C29W H29W 120.7 . .
C29W C30W O7W 119.6(12) . .
C30W O7W H7W 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.330(6) .
C1 C2 1.384(7) .
C1 H1 0.9300 .
C2 C3 1.399(7) .
C2 H2 0.9300 .
C3 C4 1.397(6) .
C3 C6 1.482(6) .
C4 C5 1.368(7) .
C4 H4 0.9300 .
C5 N1 1.352(6) .
C5 H5 0.9300 .
C6 C7 1.392(6) .
C6 C11 1.398(6) .
C7 C8 1.380(7) .
C7 H7 0.9300 .
C8 C9 1.391(8) .
C8 H8 0.9300 .
C9 C10 1.394(6) .
C9 H9 0.9300 .
C10 C11 1.377(6) .
C10 C12 1.492(6) .
C11 H11 0.9300 .
C12 N2 1.301(6) .
C12 N4 1.349(6) .
C13 N3 1.309(5) .
C13 N4 1.365(6) .
C13 C14 1.470(6) .
C14 C15 1.399(7) .
C14 C19 1.400(6) .
C15 C16 1.375(7) .
C15 H15 0.9300 .
C16 C17 1.391(7) .
C16 H16 0.9300 .
C17 C18 1.416(7) .
C17 H17 0.9300 .
C18 C19 1.385(7) .
C18 C20 1.473(7) .
C19 H19 0.9300 .
C20 C21 1.398(6) .
C20 C24 1.406(7) .
C21 C22 1.390(7) .
C21 H21 0.9300 .
C22 N6 1.333(6) .
C22 H22 0.9300 .
C23 N6 1.337(6) .
C23 C24 1.384(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
Cd1 N2 2.338(4) 5_665
Cd1 N2 2.338(4) .
Cd1 N1 2.385(3) 7_464
Cd1 N1 2.385(3) 3_465
Cd1 N6 2.435(4) 3_455
Cd1 N6 2.435(4) 7_564
Cl1 Cl1 0.731(6) 5_665
Cl1 O2 1.368(8) .
Cl1 O1 1.378(7) .
Cl1 O3 1.382(13) .
Cl1 O1 1.478(7) 5_665
Cl1 O3 2.098(14) 5_665
Cl2 O5 1.366(8) 5_665
Cl2 O5 1.366(8) .
Cl2 O4W 1.379(10) .
Cl2 O4W 1.379(10) 5_665
Cl2 O5W 1.402(10) .
Cl2 O5W 1.402(10) 5_665
Cl2 O4 1.403(7) .
Cl2 O4 1.403(7) 5_665
N1 Cd1 2.385(3) 2_655
N2 N3 1.393(5) .
N4 N5 1.416(5) .
N5 H5A 0.8703 .
N5 H5B 0.8847 .
N6 Cd1 2.435(4) 2_645
O1 Cl1 1.478(7) 5_665
O2 Cl1 1.368(8) 5_665
O3 Cl1 2.098(14) 5_665
C25 O6 1.240(9) .
C25 C26 1.426(7) .
C25 C30 1.476(9) .
C26 C27 1.357(7) .
C26 H26 0.9300 .
C27 C28 1.427(7) .
C27 H27 0.9300 .
C28 O7 1.236(9) .
C28 C29 1.477(9) .
C29 C30 1.335(10) .
C29 H29 0.9300 .
C30 H30 0.9300 .
O4W O4W 1.29(4) 5_665
O5W O5W 1.07(4) 5_665
C29W C30W 1.380(10) .
C29W H29W 0.9300 .
C30W O7W 1.462(9) .
O6W H6W 0.8200 .
O7W H7W 0.8200 .
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 0.6(8) . . . .
C1 C2 C3 C4 4.5(7) . . . .
C1 C2 C3 C6 -173.9(4) . . . .
C2 C3 C4 C5 -5.0(7) . . . .
C6 C3 C4 C5 173.4(4) . . . .
C3 C4 C5 N1 0.5(8) . . . .
C4 C3 C6 C7 165.2(5) . . . .
C2 C3 C6 C7 -16.5(7) . . . .
C4 C3 C6 C11 -15.2(7) . . . .
C2 C3 C6 C11 163.1(5) . . . .
C11 C6 C7 C8 0.2(7) . . . .
C3 C6 C7 C8 179.8(5) . . . .
C6 C7 C8 C9 -1.1(9) . . . .
C7 C8 C9 C10 1.6(9) . . . .
C8 C9 C10 C11 -1.3(7) . . . .
C8 C9 C10 C12 -179.7(5) . . . .
C9 C10 C11 C6 0.4(7) . . . .
C12 C10 C11 C6 178.9(4) . . . .
C7 C6 C11 C10 0.1(7) . . . .
C3 C6 C11 C10 -179.5(4) . . . .
C11 C10 C12 N2 92.6(5) . . . .
C9 C10 C12 N2 -89.0(6) . . . .
C11 C10 C12 N4 -82.1(6) . . . .
C9 C10 C12 N4 96.4(5) . . . .
N3 C13 C14 C15 -29.2(6) . . . .
N4 C13 C14 C15 152.0(5) . . . .
N3 C13 C14 C19 147.5(4) . . . .
N4 C13 C14 C19 -31.3(7) . . . .
C19 C14 C15 C16 2.7(8) . . . .
C13 C14 C15 C16 179.5(5) . . . .
C14 C15 C16 C17 -1.1(9) . . . .
C15 C16 C17 C18 -0.8(10) . . . .
C16 C17 C18 C19 1.1(8) . . . .
C16 C17 C18 C20 178.0(5) . . . .
C17 C18 C19 C14 0.6(7) . . . .
C20 C18 C19 C14 -176.3(4) . . . .
C15 C14 C19 C18 -2.5(7) . . . .
C13 C14 C19 C18 -179.2(4) . . . .
C19 C18 C20 C21 156.3(5) . . . .
C17 C18 C20 C21 -20.6(8) . . . .
C19 C18 C20 C24 -22.3(8) . . . .
C17 C18 C20 C24 160.9(5) . . . .
C24 C20 C21 C22 2.8(7) . . . .
C18 C20 C21 C22 -175.9(5) . . . .
C20 C21 C22 N6 0.2(8) . . . .
N6 C23 C24 C20 1.2(9) . . . .
C21 C20 C24 C23 -3.5(8) . . . .
C18 C20 C24 C23 175.2(5) . . . .
C2 C1 N1 C5 -5.2(7) . . . .
C2 C1 N1 Cd1 154.3(4) . . . 2_655
C4 C5 N1 C1 4.7(7) . . . .
C4 C5 N1 Cd1 -157.2(4) . . . 2_655
N4 C12 N2 N3 -0.6(5) . . . .
C10 C12 N2 N3 -175.8(4) . . . .
N4 C12 N2 Cd1 -159.8(3) . . . .
C10 C12 N2 Cd1 24.9(7) . . . .
N2 Cd1 N2 C12 65.7(4) 5_665 . . .
N1 Cd1 N2 C12 0.5(7) 7_464 . . .
N1 Cd1 N2 C12 -133.6(5) 3_465 . . .
N6 Cd1 N2 C12 149.9(4) 3_455 . . .
N6 Cd1 N2 C12 -46.2(5) 7_564 . . .
N2 Cd1 N2 N3 -93.3(3) 5_665 . . .
N1 Cd1 N2 N3 -158.5(3) 7_464 . . .
N1 Cd1 N2 N3 67.5(3) 3_465 . . .
N6 Cd1 N2 N3 -9.1(3) 3_455 . . .
N6 Cd1 N2 N3 154.9(3) 7_564 . . .
N4 C13 N3 N2 -0.6(5) . . . .
C14 C13 N3 N2 -179.5(4) . . . .
C12 N2 N3 C13 0.7(5) . . . .
Cd1 N2 N3 C13 166.3(3) . . . .
N2 C12 N4 C13 0.2(5) . . . .
C10 C12 N4 C13 175.8(4) . . . .
N2 C12 N4 N5 -174.8(5) . . . .
C10 C12 N4 N5 0.7(7) . . . .
N3 C13 N4 C12 0.2(5) . . . .
C14 C13 N4 C12 179.2(4) . . . .
N3 C13 N4 N5 175.4(4) . . . .
C14 C13 N4 N5 -5.7(7) . . . .
C21 C22 N6 C23 -2.6(8) . . . .
C21 C22 N6 Cd1 170.4(4) . . . 2_645
C24 C23 N6 C22 1.9(8) . . . .
C24 C23 N6 Cd1 -171.9(4) . . . 2_645
O2 Cl1 O1 Cl1 67.4(5) . . . 5_665
O3 Cl1 O1 Cl1 179.9(11) . . . 5_665
O1 Cl1 O1 Cl1 -64.0(6) 5_665 . . 5_665
O3 Cl1 O1 Cl1 8.9(6) 5_665 . . 5_665
O1 Cl1 O2 Cl1 -72.0(9) . . . 5_665
O3 Cl1 O2 Cl1 168.1(15) . . . 5_665
O1 Cl1 O2 Cl1 56.6(8) 5_665 . . 5_665
O3 Cl1 O2 Cl1 -8.3(10) 5_665 . . 5_665
O2 Cl1 O3 Cl1 -53(4) . . . 5_665
O1 Cl1 O3 Cl1 -180(100) . . . 5_665
O1 Cl1 O3 Cl1 64(4) 5_665 . . 5_665
O3 Cl1 O3 Cl1 -39.1(17) 5_665 . . 5_665
O6 C25 C26 C27 -179.8(4) . . . .
C30 C25 C26 C27 0.2(3) . . . .
C25 C26 C27 C28 0.0(2) . . . .
C26 C27 C28 O7 -179.7(5) . . . .
C26 C27 C28 C29 -0.1(5) . . . .
O7 C28 C29 C30 179.5(6) . . . .
C27 C28 C29 C30 -0.1(8) . . . .
C28 C29 C30 C25 0.3(9) . . . .
O6 C25 C30 C29 179.6(6) . . . .
C26 C25 C30 C29 -0.3(7) . . . .
O5 Cl2 O4W O4W 120(2) 5_665 . . 5_665
O5 Cl2 O4W O4W -83(2) . . . 5_665
O5W Cl2 O4W O4W -134(2) . . . 5_665
O5W Cl2 O4W O4W 143.2(18) 5_665 . . 5_665
O4 Cl2 O4W O4W -146(3) . . . 5_665
O4 Cl2 O4W O4W 26(2) 5_665 . . 5_665
O5 Cl2 O5W O5W -9(2) 5_665 . . 5_665
O5 Cl2 O5W O5W 166(3) . . . 5_665
O4W Cl2 O5W O5W -119(3) . . . 5_665
O4W Cl2 O5W O5W 133(2) 5_665 . . 5_665
O4 Cl2 O5W O5W -110(2) . . . 5_665
O4 Cl2 O5W O5W 83(2) 5_665 . . 5_665
