#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210252.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_7210252
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            'C51 H30 Cd2 Cl6 I N3 O3'
_chemical_formula_weight         1297.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.880(2)
_cell_length_b                   24.478(3)
_cell_length_c                   26.637(4)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    58(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.57
_cell_volume                     9940(2)
_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      58(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22554
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                6624
_reflns_number_total             11258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40348c.txt
_cod_data_source_block           f:\paper-~1\anionc~1\r2025b\ygz
_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      C2/c
_cod_database_code               7210252
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.35050(4) 0.45759(3) 0.30370(3) 0.0811(2) Uani 1 1 d U
Cd1 Cd 0.17867(3) 0.48597(2) 0.281669(19) 0.04656(17) Uani 1 1 d U
Cd2 Cd -0.00232(3) 0.423366(19) 0.177853(19) 0.04272(16) Uani 1 1 d U
Cl1 Cl 0.2486(3) 0.66860(18) 0.48691(14) 0.1402(14) Uani 1 1 d U
Cl2 Cl 0.4823(2) 0.57898(16) 0.39621(13) 0.1177(11) Uani 1 1 d U
Cl3 Cl 0.2956(2) 0.50622(16) 0.15876(12) 0.1177(11) Uani 1 1 d U
Cl4 Cl 0.2007(2) 0.29301(12) 0.12166(15) 0.1143(11) Uani 1 1 d U
Cl5 Cl -0.28400(16) 0.33423(11) 0.04621(10) 0.0806(7) Uani 1 1 d U
Cl6 Cl -0.0238(2) 0.27446(13) -0.03910(11) 0.0994(9) Uani 1 1 d U
O1 O 0.0749(4) 0.5017(2) 0.2074(2) 0.0650(16) Uani 1 1 d U
O2 O -0.1326(3) 0.4617(2) 0.14862(17) 0.0501(12) Uani 1 1 d U
O3 O 0.0968(3) 0.40634(18) 0.25441(19) 0.0518(12) Uani 1 1 d U
N1 N 0.1667(4) 0.5823(2) 0.2727(2) 0.0457(13) Uani 1 1 d U
N2 N -0.0283(4) 0.4384(2) 0.0862(2) 0.0466(12) Uani 1 1 d U
N3 N 0.0233(4) 0.3287(2) 0.1801(2) 0.0422(12) Uani 1 1 d U
C1 C 0.0547(4) 0.5541(3) 0.1943(3) 0.0424(14) Uani 1 1 d U
C2 C -0.0071(5) 0.5694(3) 0.1505(3) 0.058(2) Uani 1 1 d U
H2A H -0.0374 0.5418 0.1273 0.069 Uiso 1 1 calc R
C3 C -0.0287(5) 0.6246(3) 0.1376(3) 0.063(2) Uani 1 1 d U
H3A H -0.0750 0.6337 0.1075 0.075 Uiso 1 1 calc R
C4 C 0.0166(5) 0.6639(3) 0.1683(3) 0.061(2) Uani 1 1 d U
H4A H 0.0040 0.7011 0.1588 0.073 Uiso 1 1 calc R
C5 C 0.0825(5) 0.6514(3) 0.2144(3) 0.0479(15) Uani 1 1 d U
C6 C 0.1011(4) 0.5976(3) 0.2281(3) 0.0413(14) Uani 1 1 d U
C7 C 0.1301(6) 0.6917(3) 0.2483(3) 0.065(2) Uani 1 1 d U
H7A H 0.1169 0.7292 0.2410 0.078 Uiso 1 1 calc R
C8 C 0.1951(5) 0.6772(3) 0.2914(3) 0.061(2) Uani 1 1 d U
H8A H 0.2300 0.7043 0.3131 0.073 Uiso 1 1 calc R
C9 C 0.2102(5) 0.6201(3) 0.3037(3) 0.0560(18) Uani 1 1 d U
C10 C 0.2770(5) 0.6047(3) 0.3515(3) 0.0591(19) Uani 1 1 d U
H10A H 0.3029 0.5697 0.3521 0.071 Uiso 1 1 calc R
C11 C 0.3048(6) 0.6351(4) 0.3942(3) 0.067(2) Uani 1 1 d U
H11A H 0.2805 0.6708 0.3916 0.080 Uiso 1 1 calc R
C12 C 0.3654(6) 0.6224(4) 0.4432(3) 0.074(2) Uani 1 1 d U
C13 C 0.3472(8) 0.6383(4) 0.4897(4) 0.092(3) Uani 1 1 d U
C14 C 0.4052(10) 0.6255(6) 0.5394(5) 0.123(4) Uani 1 1 d U
H14A H 0.3907 0.6354 0.5705 0.148 Uiso 1 1 calc R
C15 C 0.4801(9) 0.5996(7) 0.5422(5) 0.123(4) Uani 1 1 d U
H15A H 0.5182 0.5906 0.5755 0.147 Uiso 1 1 calc R
C16 C 0.5036(7) 0.5856(6) 0.4982(5) 0.114(4) Uani 1 1 d U
H16A H 0.5585 0.5688 0.5007 0.137 Uiso 1 1 calc R
C17 C 0.4462(7) 0.5965(5) 0.4508(4) 0.093(3) Uani 1 1 d U
C18 C -0.1641(4) 0.4693(3) 0.0974(3) 0.0429(14) Uani 1 1 d U
C19 C -0.2479(4) 0.4897(3) 0.0742(3) 0.0544(18) Uani 1 1 d U
H19A H -0.2838 0.4998 0.0959 0.065 Uiso 1 1 calc R
C20 C -0.2811(6) 0.4960(4) 0.0198(3) 0.070(2) Uani 1 1 d U
H20A H -0.3400 0.5075 0.0050 0.084 Uiso 1 1 calc R
C21 C -0.2295(6) 0.4856(3) -0.0112(3) 0.064(2) Uani 1 1 d U
H21A H -0.2503 0.4939 -0.0474 0.077 Uiso 1 1 calc R
C22 C -0.1452(5) 0.4628(3) 0.0087(3) 0.0493(15) Uani 1 1 d U
C23 C -0.1109(4) 0.4573(3) 0.0634(3) 0.0436(14) Uani 1 1 d U
C24 C -0.0915(6) 0.4468(3) -0.0236(3) 0.0597(18) Uani 1 1 d U
H24A H -0.1120 0.4504 -0.0605 0.072 Uiso 1 1 calc R
C25 C -0.0111(6) 0.4264(3) -0.0006(3) 0.0608(19) Uani 1 1 d U
H25A H 0.0242 0.4136 -0.0217 0.073 Uiso 1 1 calc R
C26 C 0.0217(5) 0.4239(3) 0.0556(3) 0.0521(16) Uani 1 1 d U
C27 C 0.1085(5) 0.4049(3) 0.0771(4) 0.0615(19) Uani 1 1 d U
H27A H 0.1301 0.3793 0.0569 0.074 Uiso 1 1 calc R
C28 C 0.1615(5) 0.4191(4) 0.1219(4) 0.065(2) Uani 1 1 d U
H28A H 0.1404 0.4437 0.1431 0.079 Uiso 1 1 calc R
C29 C 0.2548(5) 0.3986(5) 0.1420(4) 0.079(2) Uani 1 1 d U
C30 C 0.2784(6) 0.3437(5) 0.1428(4) 0.091(3) Uani 1 1 d U
C31 C 0.3631(7) 0.3260(7) 0.1624(5) 0.116(4) Uani 1 1 d U
H31 H 0.3769 0.2882 0.1641 0.139 Uiso 1 1 calc R
C32 C 0.4286(7) 0.3652(8) 0.1799(5) 0.125(4) Uani 1 1 d U
H32A H 0.4878 0.3535 0.1925 0.150 Uiso 1 1 calc R
C33 C 0.4104(7) 0.4199(7) 0.1795(4) 0.116(4) Uani 1 1 d U
H33A H 0.4558 0.4459 0.1923 0.140 Uiso 1 1 calc R
C34 C 0.3233(6) 0.4366(6) 0.1597(4) 0.095(3) Uani 1 1 d U
C35 C 0.1259(4) 0.3548(3) 0.2622(3) 0.0413(14) Uani 1 1 d U
C36 C 0.1907(5) 0.3386(3) 0.3069(3) 0.0553(18) Uani 1 1 d U
H36A H 0.2183 0.3651 0.3322 0.066 Uiso 1 1 calc R
C37 C 0.2154(5) 0.2835(3) 0.3150(3) 0.063(2) Uani 1 1 d U
H37A H 0.2596 0.2736 0.3458 0.076 Uiso 1 1 calc R
C38 C 0.1788(5) 0.2447(3) 0.2805(3) 0.060(2) Uani 1 1 d U
H38A H 0.1969 0.2078 0.2872 0.072 Uiso 1 1 calc R
C39 C 0.1136(4) 0.2583(3) 0.2346(3) 0.0488(16) Uani 1 1 d U
C40 C 0.0874(4) 0.3136(3) 0.2239(3) 0.0409(14) Uani 1 1 d U
C41 C 0.0723(5) 0.2202(3) 0.1953(3) 0.0573(18) Uani 1 1 d U
H41A H 0.0882 0.1827 0.1993 0.069 Uiso 1 1 calc R
C42 C 0.0106(5) 0.2369(3) 0.1522(3) 0.0580(19) Uani 1 1 d U
H42A H -0.0168 0.2109 0.1263 0.070 Uiso 1 1 calc R
C43 C -0.0139(4) 0.2923(3) 0.1447(3) 0.0454(15) Uani 1 1 d U
C44 C -0.0783(5) 0.3108(3) 0.0971(3) 0.0547(18) Uani 1 1 d U
H44A H -0.1093 0.3435 0.0992 0.066 Uiso 1 1 calc R
C45 C -0.0973(5) 0.2858(3) 0.0513(3) 0.0584(18) Uani 1 1 d U
H45A H -0.0710 0.2511 0.0507 0.070 Uiso 1 1 calc R
C46 C -0.1548(5) 0.3058(3) 0.0009(3) 0.0580(17) Uani 1 1 d U
C47 C -0.2379(6) 0.3295(3) -0.0057(3) 0.0593(18) Uani 1 1 d U
C48 C -0.2875(7) 0.3492(4) -0.0541(4) 0.082(3) Uani 1 1 d U
H48A H -0.3429 0.3658 -0.0575 0.098 Uiso 1 1 calc R
C49 C -0.2566(8) 0.3446(4) -0.0957(4) 0.091(3) Uani 1 1 d U
H49A H -0.2913 0.3570 -0.1289 0.109 Uiso 1 1 calc R
C50 C -0.1748(8) 0.3219(4) -0.0915(4) 0.086(3) Uani 1 1 d U
H50A H -0.1526 0.3194 -0.1210 0.103 Uiso 1 1 calc R
C51 C -0.1275(6) 0.3033(4) -0.0439(3) 0.072(2) Uani 1 1 d U
O4 O 0.1147(14) 0.0977(8) 0.2548(8) 0.281(9) Uiso 1 1 d U
C52 C 0.0365(15) 0.0917(8) 0.2733(9) 0.193(9) Uiso 1 1 d U
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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 116.5(2) . 2
O1 Cd1 O3 70.11(17) . .
O2 Cd1 O3 75.92(17) 2 .
O1 Cd1 N1 73.72(18) . .
O2 Cd1 N1 108.01(19) 2 .
O3 Cd1 N1 140.69(17) . .
O1 Cd1 I1 133.31(18) . .
O2 Cd1 I1 106.98(12) 2 .
O3 Cd1 I1 106.92(12) . .
N1 Cd1 I1 108.88(14) . .
O2 Cd2 O3 138.72(18) . .
O2 Cd2 O1 97.12(19) . .
O3 Cd2 O1 70.78(17) . .
O2 Cd2 N3 124.52(19) . .
O3 Cd2 N3 73.80(17) . .
O1 Cd2 N3 138.05(19) . .
O2 Cd2 N2 72.35(19) . .
O3 Cd2 N2 146.8(2) . .
O1 Cd2 N2 98.36(19) . .
N3 Cd2 N2 99.0(2) . .
C1 O1 Cd1 117.4(4) . .
C1 O1 Cd2 130.0(4) . .
Cd1 O1 Cd2 110.6(2) . .
C18 O2 Cd2 117.9(4) . .
C18 O2 Cd1 133.8(4) . 2
Cd2 O2 Cd1 108.02(18) . 2
C35 O3 Cd2 116.1(4) . .
C35 O3 Cd1 126.7(4) . .
Cd2 O3 Cd1 108.37(19) . .
C9 N1 C6 119.0(6) . .
C9 N1 Cd1 129.0(5) . .
C6 N1 Cd1 112.0(4) . .
C26 N2 C23 118.7(6) . .
C26 N2 Cd2 128.4(5) . .
C23 N2 Cd2 112.2(5) . .
C43 N3 C40 120.6(6) . .
C43 N3 Cd2 127.7(4) . .
C40 N3 Cd2 111.7(4) . .
O1 C1 C2 123.5(6) . .
O1 C1 C6 119.6(6) . .
C2 C1 C6 116.9(6) . .
C1 C2 C3 122.9(7) . .
C1 C2 H2A 118.6 . .
C3 C2 H2A 118.6 . .
C4 C3 C2 119.2(7) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 121.2(7) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
C6 C5 C4 119.5(7) . .
C6 C5 C7 117.6(7) . .
C4 C5 C7 122.9(7) . .
C5 C6 N1 122.5(6) . .
C5 C6 C1 120.1(6) . .
N1 C6 C1 117.2(6) . .
C8 C7 C5 120.4(8) . .
C8 C7 H7A 119.8 . .
C5 C7 H7A 119.8 . .
C7 C8 C9 118.9(7) . .
C7 C8 H8A 120.5 . .
C9 C8 H8A 120.5 . .
N1 C9 C8 121.4(7) . .
N1 C9 C10 119.7(7) . .
C8 C9 C10 118.8(7) . .
C11 C10 C9 126.0(8) . .
C11 C10 H10A 117.0 . .
C9 C10 H10A 117.0 . .
C10 C11 C12 129.8(9) . .
C10 C11 H11A 115.1 . .
C12 C11 H11A 115.1 . .
C17 C12 C13 114.0(9) . .
C17 C12 C11 126.3(9) . .
C13 C12 C11 119.7(10) . .
C12 C13 C14 121.4(12) . .
C12 C13 Cl1 119.5(8) . .
C14 C13 Cl1 118.8(10) . .
C15 C14 C13 119.5(13) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 121.7(12) . .
C14 C15 H15A 119.2 . .
C16 C15 H15A 119.2 . .
C17 C16 C15 118.2(13) . .
C17 C16 H16A 120.9 . .
C15 C16 H16A 120.9 . .
C16 C17 C12 125.1(11) . .
C16 C17 Cl2 115.5(10) . .
C12 C17 Cl2 119.3(8) . .
O2 C18 C19 122.9(7) . .
O2 C18 C23 120.1(6) . .
C19 C18 C23 116.9(6) . .
C18 C19 C20 122.1(7) . .
C18 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C20 C19 119.8(7) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 121.7(7) . .
C20 C21 H21A 119.2 . .
C22 C21 H21A 119.2 . .
C21 C22 C23 118.4(7) . .
C21 C22 C24 123.3(7) . .
C23 C22 C24 118.3(7) . .
N2 C23 C22 122.5(7) . .
N2 C23 C18 116.9(6) . .
C22 C23 C18 120.5(6) . .
C25 C24 C22 118.6(7) . .
C25 C24 H24A 120.7 . .
C22 C24 H24A 120.7 . .
C24 C25 C26 120.5(8) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
N2 C26 C27 121.2(7) . .
N2 C26 C25 121.2(7) . .
C27 C26 C25 117.6(8) . .
C28 C27 C26 126.2(9) . .
C28 C27 H27A 116.9 . .
C26 C27 H27A 116.9 . .
C27 C28 C29 123.7(9) . .
C27 C28 H28A 118.2 . .
C29 C28 H28A 118.2 . .
C30 C29 C34 116.9(9) . .
C30 C29 C28 123.8(9) . .
C34 C29 C28 119.2(10) . .
C31 C30 C29 122.8(12) . .
C31 C30 Cl4 115.6(11) . .
C29 C30 Cl4 121.6(7) . .
C30 C31 C32 118.0(14) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C33 C32 C31 122.3(11) . .
C33 C32 H32A 118.9 . .
C31 C32 H32A 118.9 . .
C32 C33 C34 118.3(13) . .
C32 C33 H33A 120.9 . .
C34 C33 H33A 120.9 . .
C33 C34 C29 121.6(13) . .
C33 C34 Cl3 120.4(10) . .
C29 C34 Cl3 117.9(8) . .
O3 C35 C36 122.7(6) . .
O3 C35 C40 119.4(6) . .
C36 C35 C40 117.9(6) . .
C35 C36 C37 120.8(7) . .
C35 C36 H36A 119.6 . .
C37 C36 H36A 119.6 . .
C38 C37 C36 121.9(7) . .
C38 C37 H37A 119.1 . .
C36 C37 H37A 119.1 . .
C37 C38 C39 120.2(7) . .
C37 C38 H38A 119.9 . .
C39 C38 H38A 119.9 . .
C38 C39 C41 124.4(7) . .
C38 C39 C40 120.3(7) . .
C41 C39 C40 115.3(6) . .
N3 C40 C39 122.4(6) . .
N3 C40 C35 118.7(6) . .
C39 C40 C35 118.8(6) . .
C42 C41 C39 120.4(7) . .
C42 C41 H41A 119.8 . .
C39 C41 H41A 119.8 . .
C41 C42 C43 121.2(7) . .
C41 C42 H42A 119.4 . .
C43 C42 H42A 119.4 . .
N3 C43 C42 120.0(6) . .
N3 C43 C44 118.7(6) . .
C42 C43 C44 121.2(7) . .
C45 C44 C43 125.6(7) . .
C45 C44 H44A 117.2 . .
C43 C44 H44A 117.2 . .
C44 C45 C46 127.4(8) . .
C44 C45 H45A 116.3 . .
C46 C45 H45A 116.3 . .
C51 C46 C47 114.8(8) . .
C51 C46 C45 120.5(8) . .
C47 C46 C45 124.7(8) . .
C48 C47 C46 121.7(9) . .
C48 C47 Cl5 117.2(8) . .
C46 C47 Cl5 121.1(6) . .
C49 C48 C47 119.6(10) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C48 C49 C50 121.2(9) . .
C48 C49 H49A 119.4 . .
C50 C49 H49A 119.4 . .
C51 C50 C49 118.1(10) . .
C51 C50 H50A 120.9 . .
C49 C50 H50A 120.9 . .
C50 C51 C46 124.5(10) . .
C50 C51 Cl6 117.6(8) . .
C46 C51 Cl6 117.8(7) . .
C52 C52 O4 105(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7159(8) .
Cd1 O1 2.225(5) .
Cd1 O2 2.257(5) 2
Cd1 O3 2.343(5) .
Cd1 N1 2.371(6) .
Cd2 O2 2.206(4) .
Cd2 O3 2.239(4) .
Cd2 O1 2.293(5) .
Cd2 N3 2.351(5) .
Cd2 N2 2.387(6) .
Cl1 C13 1.715(13) .
Cl2 C17 1.758(12) .
Cl3 C34 1.758(14) .
Cl4 C30 1.729(13) .
Cl5 C47 1.740(9) .
Cl6 C51 1.764(11) .
O1 C1 1.345(8) .
O2 C18 1.328(8) .
O2 Cd1 2.257(5) 2
O3 C35 1.338(8) .
N1 C9 1.303(9) .
N1 C6 1.395(9) .
N2 C26 1.336(10) .
N2 C23 1.362(8) .
N3 C43 1.310(8) .
N3 C40 1.368(8) .
C1 C2 1.350(10) .
C1 C6 1.455(9) .
C2 C3 1.413(10) .
C2 H2A 0.9500 .
C3 C4 1.335(11) .
C3 H3A 0.9500 .
C4 C5 1.405(11) .
C4 H4A 0.9500 .
C5 C6 1.376(10) .
C5 C7 1.406(10) .
C7 C8 1.360(11) .
C7 H7A 0.9500 .
C8 C9 1.440(11) .
C8 H8A 0.9500 .
C9 C10 1.460(11) .
C10 C11 1.327(11) .
C10 H10A 0.9500 .
C11 C12 1.423(12) .
C11 H11A 0.9500 .
C12 C17 1.394(15) .
C12 C13 1.405(13) .
C13 C14 1.420(16) .
C14 C15 1.332(19) .
C14 H14A 0.9500 .
C15 C16 1.370(18) .
C15 H15A 0.9500 .
C16 C17 1.360(14) .
C16 H16A 0.9500 .
C18 C19 1.393(9) .
C18 C23 1.432(10) .
C19 C20 1.407(11) .
C19 H19A 0.9500 .
C20 C21 1.338(12) .
C20 H20A 0.9500 .
C21 C22 1.410(11) .
C21 H21A 0.9500 .
C22 C23 1.413(9) .
C22 C24 1.424(11) .
C24 C25 1.347(12) .
C24 H24A 0.9500 .
C25 C26 1.443(11) .
C25 H25A 0.9500 .
C26 C27 1.415(11) .
C27 C28 1.298(12) .
C27 H27A 0.9500 .
C28 C29 1.514(12) .
C28 H28A 0.9500 .
C29 C30 1.394(16) .
C29 C34 1.408(15) .
C30 C31 1.370(13) .
C31 C32 1.40(2) .
C31 H31 0.9500 .
C32 C33 1.370(19) .
C32 H32A 0.9500 .
C33 C34 1.395(15) .
C33 H33A 0.9500 .
C35 C36 1.397(9) .
C35 C40 1.443(9) .
C36 C37 1.404(11) .
C36 H36A 0.9500 .
C37 C38 1.335(11) .
C37 H37A 0.9500 .
C38 C39 1.403(10) .
C38 H38A 0.9500 .
C39 C41 1.419(11) .
C39 C40 1.421(9) .
C41 C42 1.346(11) .
C41 H41A 0.9500 .
C42 C43 1.410(10) .
C42 H42A 0.9500 .
C43 C44 1.461(10) .
C44 C45 1.321(10) .
C44 H44A 0.9500 .
C45 C46 1.480(10) .
C45 H45A 0.9500 .
C46 C51 1.382(12) .
C46 C47 1.407(12) .
C47 C48 1.397(12) .
C48 C49 1.336(15) .
C48 H48A 0.9500 .
C49 C50 1.388(15) .
C49 H49A 0.9500 .
C50 C51 1.356(12) .
C50 H50A 0.9500 .
O4 C52 1.46(3) .
C52 C52 1.44(4) 2
