#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210251.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_7210251
loop_
_publ_author_name
'Yuan, Guozan'
'Rong, Lulu'
'Qiao, Xuelong'
'Ma, Li'
'Wei, Xianwen'
_publ_section_title
;
 Anion-controlled structures and luminescent properties of three Cd(ii)
 complexes assembled by a 2-substituted 8-hydroxyquinoline ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7307
_journal_paper_doi               10.1039/c3ce40348c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C54 H37 Cd2 Cl6 N3 O6'
_chemical_formula_weight         1261.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7666(10)
_cell_length_b                   24.2437(17)
_cell_length_c                   14.9700(10)
_cell_measurement_reflns_used    11286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     4968.1(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30702
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11286
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                6798
_reflns_number_total             11286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40348c.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.00558(2) 0.971172(13) 0.88215(2) 0.05162(12) Uani 1 1 d U . .
Cd2 Cd 0.18765(2) 0.934313(14) 1.09886(3) 0.05644(13) Uani 1 1 d DU . .
Cl1 Cl -0.25990(19) 0.91780(9) 0.55247(19) 0.1426(8) Uani 1 1 d U . .
Cl2 Cl -0.27674(19) 1.13800(9) 0.49171(18) 0.1400(8) Uani 1 1 d U . .
Cl3 Cl 0.20357(18) 0.90031(8) 0.71897(18) 0.1324(8) Uani 1 1 d U . .
Cl4 Cl 0.1711(2) 0.68538(8) 0.80091(18) 0.1456(9) Uani 1 1 d U . .
Cl5 Cl 0.41971(14) 0.88019(7) 0.98695(18) 0.1161(7) Uani 1 1 d U A .
Cl6 Cl 0.41278(12) 0.65729(6) 1.03606(12) 0.0888(4) Uani 1 1 d U A .
O1 O -0.1634(2) 0.98369(12) 0.8438(2) 0.0627(8) Uani 1 1 d U . .
O2 O 0.1568(2) 0.96365(13) 0.9484(2) 0.0623(8) Uani 1 1 d U A .
O3 O 0.0199(2) 0.94134(11) 1.0444(2) 0.0504(7) Uani 1 1 d U . .
N1 N -0.0843(3) 0.88692(15) 0.8124(3) 0.0550(9) Uani 1 1 d U . .
N2 N 0.0537(3) 1.00485(15) 0.7693(3) 0.0584(9) Uani 1 1 d U . .
N3 N 0.1200(3) 0.84626(14) 1.0422(3) 0.0505(8) Uani 1 1 d U A .
C1 C 0.2053(4) 0.98978(19) 0.9026(4) 0.0594(11) Uani 1 1 d U . .
C2 C 0.3053(4) 0.9978(2) 0.9435(5) 0.0759(14) Uani 1 1 d U A .
H2A H 0.3402 0.9854 1.0059 0.091 Uiso 1 1 calc R . .
C3 C 0.3546(5) 1.0244(3) 0.8917(6) 0.098(2) Uani 1 1 d U . .
H3A H 0.4218 1.0293 0.9205 0.118 Uiso 1 1 calc R A .
C4 C 0.3062(5) 1.0434(3) 0.8000(6) 0.099(2) Uani 1 1 d U A .
H4A H 0.3406 1.0607 0.7671 0.119 Uiso 1 1 calc R . .
C5 C 0.2057(5) 1.0369(2) 0.7560(5) 0.0805(15) Uani 1 1 d U . .
C6 C 0.1527(4) 1.01115(19) 0.8073(4) 0.0618(12) Uani 1 1 d U A .
C7 C 0.0039(4) 1.0223(2) 0.6800(4) 0.0738(14) Uani 1 1 d U A .
C8 C 0.0526(5) 1.0471(3) 0.6249(5) 0.0909(18) Uani 1 1 d U . .
H8A H 0.0172 1.0584 0.5620 0.109 Uiso 1 1 calc R A .
C9 C 0.1494(5) 1.0542(3) 0.6631(5) 0.098(2) Uani 1 1 d U A .
H9A H 0.1801 1.0713 0.6263 0.117 Uiso 1 1 calc R . .
C10 C -0.1018(5) 1.0135(2) 0.6414(4) 0.0810(15) Uani 1 1 d U . .
H10A H -0.1271 0.9914 0.6773 0.097 Uiso 1 1 calc R A .
C11 C -0.1647(5) 1.0342(3) 0.5601(5) 0.0925(18) Uani 1 1 d U A .
H11A H -0.1371 1.0562 0.5261 0.111 Uiso 1 1 calc R . .
C12 C -0.2712(5) 1.0280(3) 0.5151(4) 0.0910(17) Uani 1 1 d U . .
C13 C -0.3179(6) 0.9778(4) 0.5003(6) 0.116(2) Uani 1 1 d U A .
C14 C -0.4143(8) 0.9733(5) 0.4452(7) 0.166(4) Uani 1 1 d U . .
H14A H -0.4442 0.9389 0.4361 0.199 Uiso 1 1 calc R A .
C15 C -0.4698(8) 1.0201(6) 0.4016(8) 0.182(5) Uani 1 1 d U A .
H15A H -0.5355 1.0166 0.3626 0.218 Uiso 1 1 calc R . .
C16 C -0.4255(7) 1.0712(5) 0.4176(7) 0.145(3) Uani 1 1 d U . .
H16A H -0.4613 1.1030 0.3925 0.174 Uiso 1 1 calc R A .
C17 C -0.3279(6) 1.0738(3) 0.4710(5) 0.108(2) Uani 1 1 d U A .
C18 C -0.2195(4) 0.93879(19) 0.8240(3) 0.0575(11) Uani 1 1 d U . .
C19 C -0.3128(4) 0.9391(2) 0.8207(4) 0.0716(14) Uani 1 1 d U . .
H19A H -0.3400 0.9719 0.8310 0.086 Uiso 1 1 calc R . .
C20 C -0.3690(4) 0.8902(3) 0.8018(4) 0.0860(17) Uani 1 1 d U . .
H20A H -0.4320 0.8912 0.8016 0.103 Uiso 1 1 calc R . .
C21 C -0.3324(5) 0.8418(3) 0.7840(5) 0.0885(17) Uani 1 1 d U . .
H21A H -0.3708 0.8101 0.7711 0.106 Uiso 1 1 calc R . .
C22 C -0.2371(4) 0.8395(2) 0.7851(4) 0.0697(13) Uani 1 1 d U . .
C23 C -0.1779(4) 0.88750(19) 0.8066(3) 0.0568(11) Uani 1 1 d U . .
C24 C -0.0458(4) 0.8401(2) 0.7929(3) 0.0636(12) Uani 1 1 d U . .
C25 C -0.1018(5) 0.7916(2) 0.7688(4) 0.0824(16) Uani 1 1 d U . .
H25A H -0.0753 0.7597 0.7541 0.099 Uiso 1 1 calc R . .
C26 C -0.1932(5) 0.7912(2) 0.7669(4) 0.0847(16) Uani 1 1 d U . .
H26A H -0.2286 0.7584 0.7533 0.102 Uiso 1 1 calc R . .
C27 C 0.0545(4) 0.8416(2) 0.7972(4) 0.0665(13) Uani 1 1 d U . .
H27A H 0.0919 0.8729 0.8217 0.080 Uiso 1 1 calc R . .
C28 C 0.0945(5) 0.7999(2) 0.7673(4) 0.0763(14) Uani 1 1 d U . .
H28A H 0.0538 0.7697 0.7439 0.092 Uiso 1 1 calc R . .
C29 C 0.1937(5) 0.7941(3) 0.7656(4) 0.0824(15) Uani 1 1 d U . .
C30 C 0.2359(6) 0.7400(3) 0.7781(4) 0.1012(19) Uani 1 1 d U . .
C31 C 0.3266(7) 0.7302(4) 0.7756(6) 0.124(2) Uani 1 1 d U . .
H31A H 0.3513 0.6945 0.7833 0.149 Uiso 1 1 calc R . .
C32 C 0.3797(7) 0.7720(5) 0.7622(6) 0.137(3) Uani 1 1 d U . .
H32A H 0.4422 0.7656 0.7633 0.164 Uiso 1 1 calc R . .
C33 C 0.3413(6) 0.8234(4) 0.7470(6) 0.119(2) Uani 1 1 d U . .
H33A H 0.3780 0.8520 0.7362 0.143 Uiso 1 1 calc R . .
C34 C 0.2496(5) 0.8352(3) 0.7471(5) 0.0959(18) Uani 1 1 d U . .
C35 C -0.0222(3) 0.89181(17) 1.0456(3) 0.0484(10) Uani 1 1 d U . .
C36 C -0.1138(3) 0.88750(19) 1.0470(3) 0.0566(11) Uani 1 1 d U A .
H36A H -0.1480 0.9195 1.0484 0.068 Uiso 1 1 calc R . .
C37 C -0.1573(4) 0.8366(2) 1.0465(4) 0.0748(15) Uani 1 1 d U . .
H37A H -0.2187 0.8353 1.0504 0.090 Uiso 1 1 calc R A .
C38 C -0.1114(4) 0.7884(2) 1.0404(4) 0.0765(15) Uani 1 1 d U A .
H38A H -0.1422 0.7546 1.0377 0.092 Uiso 1 1 calc R . .
C39 C -0.0178(4) 0.79086(19) 1.0383(4) 0.0603(12) Uani 1 1 d U . .
C40 C 0.0289(3) 0.84255(18) 1.0420(3) 0.0497(10) Uani 1 1 d U A .
C41 C 0.1693(4) 0.80086(18) 1.0355(3) 0.0567(11) Uani 1 1 d U . .
C42 C 0.1257(4) 0.7484(2) 1.0288(4) 0.0727(14) Uani 1 1 d U A .
H42A H 0.1590 0.7171 1.0222 0.087 Uiso 1 1 calc R . .
C43 C 0.0355(4) 0.7435(2) 1.0319(4) 0.0759(15) Uani 1 1 d U A .
H43A H 0.0084 0.7086 1.0297 0.091 Uiso 1 1 calc R . .
C44 C 0.2662(4) 0.8086(2) 1.0329(4) 0.0630(12) Uani 1 1 d U A .
H44A H 0.2905 0.8443 1.0389 0.076 Uiso 1 1 calc R . .
C45 C 0.3215(4) 0.7688(2) 1.0227(4) 0.0717(14) Uani 1 1 d U . .
H45A H 0.2937 0.7340 1.0173 0.086 Uiso 1 1 calc R A .
C46 C 0.4189(4) 0.7688(2) 1.0182(4) 0.0673(13) Uani 1 1 d U A .
C47 C 0.4671(4) 0.7182(2) 1.0229(4) 0.0710(13) Uani 1 1 d U . .
C48 C 0.5580(5) 0.7145(3) 1.0159(5) 0.0910(17) Uani 1 1 d U A .
H48A H 0.5870 0.6801 1.0191 0.109 Uiso 1 1 calc R . .
C49 C 0.6038(5) 0.7593(3) 1.0047(5) 0.102(2) Uani 1 1 d U . .
H49A H 0.6647 0.7561 1.0000 0.122 Uiso 1 1 calc R A .
C50 C 0.5626(5) 0.8107(3) 0.9998(5) 0.0992(19) Uani 1 1 d U A .
H50A H 0.5960 0.8422 0.9936 0.119 Uiso 1 1 calc R . .
C51 C 0.4704(4) 0.8151(2) 1.0043(5) 0.0812(15) Uani 1 1 d U . .
O4A O 0.3497(8) 0.9232(13) 1.165(2) 0.069(4) Uani 0.268(13) 1 d PDU A 1
O5A O 0.2811(14) 0.8902(17) 1.236(2) 0.136(7) Uani 0.268(13) 1 d PDU A 1
C52A C 0.478(2) 0.8748(11) 1.2646(19) 0.115(10) Uani 0.268(13) 1 d PU A 1
H52A H 0.4878 0.8706 1.2050 0.172 Uiso 0.268(13) 1 calc PR A 1
H52B H 0.4895 0.8402 1.2980 0.172 Uiso 0.268(13) 1 calc PR A 1
H52C H 0.5229 0.9019 1.3039 0.172 Uiso 0.268(13) 1 calc PR A 1
C53A C 0.3716(15) 0.8939(16) 1.243(3) 0.107(8) Uani 0.268(13) 1 d PDU A 1
O4B O 0.3468(5) 0.9169(7) 1.1889(10) 0.105(4) Uani 0.732(13) 1 d PDU A 2
O5B O 0.2355(8) 0.8867(5) 1.2474(6) 0.135(3) Uani 0.732(13) 1 d PDU A 2
C52B C 0.4021(12) 0.8651(5) 1.3240(9) 0.155(6) Uani 0.732(13) 1 d PU A 2
H52D H 0.4620 0.8749 1.3169 0.233 Uiso 0.732(13) 1 calc PR A 2
H52E H 0.3926 0.8260 1.3168 0.233 Uiso 0.732(13) 1 calc PR A 2
H52F H 0.4052 0.8760 1.3868 0.233 Uiso 0.732(13) 1 calc PR A 2
C53B C 0.3259(8) 0.8915(7) 1.2552(10) 0.131(5) Uani 0.732(13) 1 d PDU A 2
O6 O 0.3620(9) 0.3083(4) 0.2132(10) 0.257(5) Uiso 1 1 d U . .
H6 H 0.3136 0.3275 0.2043 0.385 Uiso 1 1 calc R . .
C54 C 0.4312(10) 0.3381(6) 0.2151(10) 0.214(6) Uiso 1 1 d U . .
H54A H 0.4148 0.3760 0.2194 0.320 Uiso 1 1 calc R . .
H54B H 0.4438 0.3325 0.1573 0.320 Uiso 1 1 calc R . .
H54C H 0.4884 0.3287 0.2701 0.320 Uiso 1 1 calc 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'
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'
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'
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 169.25(12) . .
O1 Cd1 N2 114.37(14) . .
O2 Cd1 N2 73.58(13) . .
O1 Cd1 N1 73.13(12) . .
O2 Cd1 N1 112.97(13) . .
N2 Cd1 N1 103.73(13) . .
O1 Cd1 O3 93.06(11) . .
O2 Cd1 O3 78.06(11) . .
N2 Cd1 O3 150.96(13) . .
N1 Cd1 O3 92.86(11) . .
O1 Cd1 O3 74.63(10) . 3_577
O2 Cd1 O3 97.53(11) . 3_577
N2 Cd1 O3 98.19(11) . 3_577
N1 Cd1 O3 146.31(12) . 3_577
O3 Cd1 O3 79.31(10) . 3_577
O4A Cd2 O2 105.4(7) . .
O4A Cd2 O1 103.5(9) . 3_577
O2 Cd2 O1 95.82(12) . 3_577
O4A Cd2 O5A 49.7(8) . .
O2 Cd2 O5A 152.2(9) . .
O1 Cd2 O5A 101.7(13) 3_577 .
O4A Cd2 O4B 10.2(9) . .
O2 Cd2 O4B 115.6(4) . .
O1 Cd2 O4B 102.5(5) 3_577 .
O5A Cd2 O4B 39.6(7) . .
O4A Cd2 O3 174.1(7) . .
O2 Cd2 O3 80.46(11) . .
O1 Cd2 O3 76.46(11) 3_577 .
O5A Cd2 O3 124.4(6) . .
O4B Cd2 O3 163.9(4) . .
O4A Cd2 O5B 68.3(8) . .
O2 Cd2 O5B 167.6(4) . .
O1 Cd2 O5B 96.1(4) 3_577 .
O5A Cd2 O5B 18.8(7) . .
O4B Cd2 O5B 58.2(3) . .
O3 Cd2 O5B 105.7(3) . .
O4A Cd2 N3 106.7(8) . .
O2 Cd2 N3 91.51(12) . .
O1 Cd2 N3 145.71(12) 3_577 .
O5A Cd2 N3 86.0(11) . .
O4B Cd2 N3 104.4(4) . .
O3 Cd2 N3 71.81(11) . .
O5B Cd2 N3 80.5(3) . .
C18 O1 Cd1 117.0(3) . .
C18 O1 Cd2 129.3(3) . 3_577
Cd1 O1 Cd2 109.08(13) . 3_577
C1 O2 Cd1 115.5(3) . .
C1 O2 Cd2 136.7(3) . .
Cd1 O2 Cd2 104.64(13) . .
C35 O3 Cd2 111.5(2) . .
C35 O3 Cd1 112.2(2) . .
Cd2 O3 Cd1 96.82(10) . .
C35 O3 Cd1 130.4(3) . 3_577
Cd2 O3 Cd1 99.69(10) . 3_577
Cd1 O3 Cd1 100.69(10) . 3_577
C24 N1 C23 119.9(4) . .
C24 N1 Cd1 129.6(3) . .
C23 N1 Cd1 109.8(3) . .
C7 N2 C6 119.0(5) . .
C7 N2 Cd1 128.8(4) . .
C6 N2 Cd1 111.9(3) . .
C41 N3 C40 120.9(4) . .
C41 N3 Cd2 126.6(3) . .
C40 N3 Cd2 110.3(3) . .
O2 C1 C2 122.1(5) . .
O2 C1 C6 119.3(4) . .
C2 C1 C6 118.5(5) . .
C1 C2 C3 120.5(6) . .
C4 C3 C2 121.7(6) . .
C3 C4 C5 120.2(6) . .
C4 C5 C9 124.9(6) . .
C4 C5 C6 119.8(6) . .
C9 C5 C6 115.3(6) . .
N2 C6 C5 122.8(5) . .
N2 C6 C1 117.9(4) . .
C5 C6 C1 119.3(5) . .
N2 C7 C8 120.7(6) . .
N2 C7 C10 117.1(5) . .
C8 C7 C10 122.2(5) . .
C9 C8 C7 120.1(6) . .
C8 C9 C5 122.0(6) . .
C11 C10 C7 125.8(6) . .
C10 C11 C12 130.2(6) . .
C13 C12 C17 116.9(7) . .
C13 C12 C11 123.4(6) . .
C17 C12 C11 119.0(7) . .
C14 C13 C12 121.1(8) . .
C14 C13 Cl1 116.1(8) . .
C12 C13 Cl1 122.8(7) . .
C13 C14 C15 120.9(10) . .
C16 C15 C14 119.2(11) . .
C17 C16 C15 118.2(10) . .
C16 C17 C12 123.7(9) . .
C16 C17 Cl2 116.5(7) . .
C12 C17 Cl2 119.5(6) . .
O1 C18 C19 122.7(5) . .
O1 C18 C23 118.0(4) . .
C19 C18 C23 119.2(5) . .
C18 C19 C20 121.0(5) . .
C21 C20 C19 121.1(6) . .
C20 C21 C22 120.1(5) . .
C21 C22 C26 124.1(5) . .
C21 C22 C23 120.0(5) . .
C26 C22 C23 115.8(5) . .
N1 C23 C22 122.3(5) . .
N1 C23 C18 119.2(4) . .
C22 C23 C18 118.5(5) . .
N1 C24 C25 120.2(5) . .
N1 C24 C27 118.2(4) . .
C25 C24 C27 121.5(5) . .
C26 C25 C24 120.3(5) . .
C25 C26 C22 121.4(5) . .
C28 C27 C24 122.5(5) . .
C27 C28 C29 130.2(6) . .
C34 C29 C30 114.9(6) . .
C34 C29 C28 127.0(6) . .
C30 C29 C28 117.9(7) . .
C31 C30 C29 122.3(8) . .
C31 C30 Cl4 119.2(6) . .
C29 C30 Cl4 118.6(6) . .
C32 C31 C30 120.3(8) . .
C31 C32 C33 119.3(9) . .
C32 C33 C34 122.5(9) . .
C29 C34 C33 120.6(7) . .
C29 C34 Cl3 120.1(5) . .
C33 C34 Cl3 119.2(7) . .
O3 C35 C36 122.0(4) . .
O3 C35 C40 119.3(4) . .
C36 C35 C40 118.6(4) . .
C35 C36 C37 121.8(5) . .
C38 C37 C36 121.2(5) . .
C37 C38 C39 118.9(5) . .
C38 C39 C43 123.2(5) . .
C38 C39 C40 120.5(4) . .
C43 C39 C40 116.3(4) . .
N3 C40 C39 121.9(4) . .
N3 C40 C35 119.1(4) . .
C39 C40 C35 118.9(4) . .
N3 C41 C42 119.8(4) . .
N3 C41 C44 117.5(4) . .
C42 C41 C44 122.7(4) . .
C43 C42 C41 120.4(5) . .
C42 C43 C39 120.6(5) . .
C45 C44 C41 124.8(5) . .
C44 C45 C46 132.3(5) . .
C47 C46 C51 114.2(5) . .
C47 C46 C45 119.0(5) . .
C51 C46 C45 126.7(5) . .
C48 C47 C46 122.5(6) . .
C48 C47 Cl6 117.2(5) . .
C46 C47 Cl6 120.3(4) . .
C49 C48 C47 120.7(6) . .
C48 C49 C50 120.9(6) . .
C49 C50 C51 119.1(6) . .
C50 C51 C46 122.5(6) . .
C50 C51 Cl5 116.0(5) . .
C46 C51 Cl5 121.5(4) . .
C53A O4A Cd2 109.2(14) . .
C53A O5A Cd2 107.9(13) . .
O4A C53A O5A 93.2(18) . .
O4A C53A C52A 103.8(19) . .
O5A C53A C52A 158(3) . .
C53B O4B Cd2 93.0(7) . .
C53B O5B Cd2 88.6(7) . .
O5B C53B O4B 120.2(10) . .
O5B C53B C52B 123.6(13) . .
O4B C53B C52B 115.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.203(3) .
Cd1 O2 2.232(3) .
Cd1 N2 2.322(4) .
Cd1 N1 2.388(4) .
Cd1 O3 2.425(3) .
Cd1 O3 2.435(3) 3_577
Cd2 O4A 2.237(9) .
Cd2 O2 2.240(3) .
Cd2 O1 2.246(3) 3_577
Cd2 O5A 2.262(9) .
Cd2 O4B 2.268(6) .
Cd2 O3 2.306(3) .
Cd2 O5B 2.366(6) .
Cd2 N3 2.375(4) .
Cl1 C13 1.719(8) .
Cl2 C17 1.707(8) .
Cl3 C34 1.709(8) .
Cl4 C30 1.741(8) .
Cl5 C51 1.725(6) .
Cl6 C47 1.726(6) .
O1 C18 1.332(5) .
O1 Cd2 2.246(3) 3_577
O2 C1 1.325(5) .
O3 C35 1.355(5) .
O3 Cd1 2.435(3) 3_577
N1 C24 1.351(6) .
N1 C23 1.352(6) .
N2 C7 1.331(6) .
N2 C6 1.365(6) .
N3 C41 1.344(5) .
N3 C40 1.347(6) .
C1 C2 1.384(7) .
C1 C6 1.441(7) .
C2 C3 1.405(8) .
C3 C4 1.367(9) .
C4 C5 1.388(9) .
C5 C9 1.391(9) .
C5 C6 1.429(7) .
C7 C8 1.415(8) .
C7 C10 1.463(8) .
C8 C9 1.337(9) .
C10 C11 1.323(8) .
C11 C12 1.468(9) .
C12 C13 1.377(10) .
C12 C17 1.396(9) .
C13 C14 1.355(12) .
C14 C15 1.409(14) .
C15 C16 1.378(13) .
C16 C17 1.364(11) .
C18 C19 1.359(7) .
C18 C23 1.453(7) .
C19 C20 1.412(7) .
C20 C21 1.360(8) .
C21 C22 1.403(8) .
C22 C26 1.414(8) .
C22 C23 1.418(6) .
C24 C25 1.405(7) .
C24 C27 1.458(7) .
C25 C26 1.339(8) .
C27 C28 1.329(7) .
C28 C29 1.483(8) .
C29 C34 1.385(9) .
C29 C30 1.434(8) .
C30 C31 1.374(10) .
C31 C32 1.341(12) .
C32 C33 1.354(12) .
C33 C34 1.385(10) .
C35 C36 1.365(6) .
C35 C40 1.425(6) .
C36 C37 1.389(6) .
C37 C38 1.372(7) .
C38 C39 1.395(7) .
C39 C43 1.417(7) .
C39 C40 1.422(6) .
C41 C42 1.411(7) .
C41 C44 1.458(7) .
C42 C43 1.355(7) .
C44 C45 1.308(7) .
C45 C46 1.465(7) .
C46 C47 1.406(7) .
C46 C51 1.414(7) .
C47 C48 1.388(8) .
C48 C49 1.325(9) .
C49 C50 1.377(9) .
C50 C51 1.392(8) .
O4A C53A 1.3001(10) .
O5A C53A 1.3001(11) .
C52A C53A 1.55(4) .
O4B C53B 1.3007(10) .
O5B C53B 1.3009(10) .
C52B C53B 1.367(15) .
O6 C54 1.242(14) .
