#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501562.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_4501562
loop_
_publ_author_name
'Yang, Jin'
'Wu, Biao'
'Zhuge, Fuyu'
'Liang, Jianjun'
'Jia, Chuandong'
'Wang, Yao-Yu'
'Tang, Ning'
'Yang, Xiao-Juan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Coordination Networks from Zero-Dimensional Metallomacrocycle,
 One-Dimensional Chain to Two-Dimensional Sheet Based on a Ditopic
 Diiminopyridine Ligand and Group 12 Metals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2331
_journal_paper_doi               10.1021/cg100093n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C87 H100 Cd Cl4 N10 O8'
_chemical_formula_weight         1667.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.790(3)
_cell_angle_beta                 92.299(3)
_cell_angle_gamma                99.514(3)
_cell_formula_units_Z            1
_cell_length_a                   9.623(2)
_cell_length_b                   13.519(3)
_cell_length_c                   19.238(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2433.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0704
_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)+(0.1293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                5747
_reflns_number_total             8361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100093n_si_002.cif
_cod_data_source_block           Cd(ClO4)2L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.5000 0.5000 1.5000 0.0429(2) Uani 1 2 d S
N1 N 0.2932(4) 0.5191(3) 1.4411(2) 0.0460(10) Uani 1 1 d .
N2 N 0.1140(5) 0.3864(3) 1.0327(2) 0.0521(11) Uani 1 1 d .
N3 N 0.2042(5) 0.2257(3) 0.8850(2) 0.0538(11) Uani 1 1 d .
N4 N 0.2770(5) 0.1243(3) 0.7119(3) 0.0563(12) Uani 1 1 d .
N5 N 0.5842(4) -0.3276(3) 0.5059(3) 0.0522(11) Uani 1 1 d .
Cl1 Cl 0.34846(15) 0.56464(11) 1.67367(8) 0.0595(4) Uani 1 1 d .
O1 O 0.3897(5) 0.5266(4) 1.6065(2) 0.0846(14) Uani 1 1 d .
O2 O 0.2544(5) 0.6318(4) 1.6641(3) 0.1011(17) Uani 1 1 d .
O3 O 0.2796(6) 0.4857(5) 1.7032(4) 0.126(2) Uani 1 1 d .
O4 O 0.4676(6) 0.6151(5) 1.7147(4) 0.135(3) Uani 1 1 d .
C1 C 0.2723(5) 0.4859(4) 1.3706(3) 0.0462(12) Uani 1 1 d .
H1 H 0.3415 0.4549 1.3481 0.055 Uiso 1 1 calc R
C2 C 0.1560(5) 0.4953(4) 1.3306(3) 0.0446(12) Uani 1 1 d .
C3 C 0.0535(5) 0.5402(4) 1.3652(3) 0.0530(14) Uani 1 1 d .
H3 H -0.0285 0.5467 1.3404 0.064 Uiso 1 1 calc R
C4 C 0.0731(6) 0.5751(5) 1.4361(3) 0.0635(16) Uani 1 1 d .
H4 H 0.0052 0.6066 1.4594 0.076 Uiso 1 1 calc R
C5 C 0.1922(6) 0.5638(4) 1.4726(3) 0.0544(14) Uani 1 1 d .
H5 H 0.2039 0.5876 1.5208 0.065 Uiso 1 1 calc R
C6 C 0.1454(5) 0.4627(4) 1.2532(3) 0.0459(12) Uani 1 1 d .
C7 C 0.0263(5) 0.3998(4) 1.2189(3) 0.0504(13) Uani 1 1 d .
H7 H -0.0479 0.3767 1.2451 0.060 Uiso 1 1 calc R
C8 C 0.0149(5) 0.3702(4) 1.1458(3) 0.0489(13) Uani 1 1 d .
C9 C 0.1258(6) 0.4076(4) 1.1076(3) 0.0491(13) Uani 1 1 d .
C10 C 0.2481(5) 0.4735(4) 1.1403(3) 0.0512(13) Uani 1 1 d .
C11 C 0.2545(5) 0.4985(4) 1.2129(3) 0.0516(13) Uani 1 1 d .
H11 H 0.3347 0.5407 1.2358 0.062 Uiso 1 1 calc R
C12 C -0.1148(7) 0.2991(5) 1.1096(4) 0.082(2) Uani 1 1 d U
H12 H -0.1012 0.2848 1.0591 0.098 Uiso 1 1 calc R
C13 C -0.1428(12) 0.2030(8) 1.1363(7) 0.156(4) Uani 1 1 d U
H13A H -0.2155 0.1570 1.1064 0.234 Uiso 1 1 calc R
H13B H -0.1731 0.2147 1.1833 0.234 Uiso 1 1 calc R
H13C H -0.0582 0.1741 1.1367 0.234 Uiso 1 1 calc R
C14 C -0.2439(9) 0.3458(8) 1.1190(6) 0.137(3) Uani 1 1 d U
H14A H -0.2488 0.3913 1.0856 0.205 Uiso 1 1 calc R
H14B H -0.2401 0.3828 1.1660 0.205 Uiso 1 1 calc R
H14C H -0.3259 0.2933 1.1114 0.205 Uiso 1 1 calc R
C15 C 0.3617(7) 0.5188(5) 1.0965(4) 0.0728(18) Uani 1 1 d U
H15 H 0.3640 0.4697 1.0536 0.087 Uiso 1 1 calc R
C16 C 0.5117(9) 0.5407(10) 1.1363(6) 0.156(4) Uani 1 1 d U
H16A H 0.5827 0.5523 1.1034 0.234 Uiso 1 1 calc R
H16B H 0.5252 0.4833 1.1581 0.234 Uiso 1 1 calc R
H16C H 0.5191 0.5998 1.1718 0.234 Uiso 1 1 calc R
C17 C 0.3349(12) 0.6121(9) 1.0757(7) 0.155(4) Uani 1 1 d U
H17A H 0.4072 0.6361 1.0463 0.233 Uiso 1 1 calc R
H17B H 0.3353 0.6622 1.1169 0.233 Uiso 1 1 calc R
H17C H 0.2446 0.6003 1.0500 0.233 Uiso 1 1 calc R
C18 C 0.2404(11) 0.2419(7) 1.0314(4) 0.114(3) Uani 1 1 d .
H18A H 0.2310 0.2524 1.0813 0.170 Uiso 1 1 calc R
H18B H 0.3386 0.2552 1.0223 0.170 Uiso 1 1 calc R
H18C H 0.2010 0.1728 1.0117 0.170 Uiso 1 1 calc R
C19 C 0.1620(6) 0.3139(4) 0.9975(3) 0.0553(14) Uani 1 1 d .
C20 C 0.1443(6) 0.2994(4) 0.9197(3) 0.0476(12) Uani 1 1 d .
C21 C 0.0755(6) 0.3612(4) 0.8864(3) 0.0581(15) Uani 1 1 d .
H21 H 0.0342 0.4112 0.9123 0.070 Uiso 1 1 calc R
C22 C 0.0681(8) 0.3483(5) 0.8128(3) 0.0752(19) Uani 1 1 d .
H22 H 0.0215 0.3892 0.7887 0.090 Uiso 1 1 calc R
C23 C 0.1311(7) 0.2738(5) 0.7769(3) 0.0674(17) Uani 1 1 d .
H23 H 0.1308 0.2647 0.7280 0.081 Uiso 1 1 calc R
C24 C 0.1946(6) 0.2130(4) 0.8143(3) 0.0533(14) Uani 1 1 d .
C25 C 0.3243(10) 0.0633(6) 0.8240(4) 0.096(3) Uani 1 1 d .
H25A H 0.3617 0.0109 0.7949 0.144 Uiso 1 1 calc R
H25B H 0.2493 0.0329 0.8494 0.144 Uiso 1 1 calc R
H25C H 0.3978 0.1031 0.8567 0.144 Uiso 1 1 calc R
C26 C 0.2679(6) 0.1308(4) 0.7780(3) 0.0572(15) Uani 1 1 d .
C27 C 0.3469(6) 0.0523(4) 0.6726(3) 0.0523(14) Uani 1 1 d .
C28 C 0.4901(6) 0.0797(4) 0.6623(3) 0.0553(14) Uani 1 1 d .
C29 C 0.5548(6) 0.0114(4) 0.6191(3) 0.0564(15) Uani 1 1 d .
H29 H 0.6497 0.0293 0.6112 0.068 Uiso 1 1 calc R
C30 C 0.4812(6) -0.0833(3) 0.5874(3) 0.0522(14) Uani 1 1 d .
C31 C 0.3392(6) -0.1087(4) 0.5992(3) 0.0506(13) Uani 1 1 d .
H31 H 0.2895 -0.1719 0.5783 0.061 Uiso 1 1 calc R
C32 C 0.2686(6) -0.0421(4) 0.6414(3) 0.0524(14) Uani 1 1 d .
C33 C 0.5741(8) 0.1824(5) 0.6959(4) 0.086(2) Uani 1 1 d U
H33 H 0.5114 0.2238 0.7208 0.103 Uiso 1 1 calc R
C34 C 0.6455(12) 0.2368(6) 0.6417(6) 0.139(3) Uani 1 1 d U
H34A H 0.7322 0.2785 0.6624 0.209 Uiso 1 1 calc R
H34B H 0.5848 0.2786 0.6246 0.209 Uiso 1 1 calc R
H34C H 0.6656 0.1881 0.6033 0.209 Uiso 1 1 calc R
C35 C 0.6924(12) 0.1699(8) 0.7467(7) 0.153(4) Uani 1 1 d U
H35A H 0.7634 0.1413 0.7206 0.229 Uiso 1 1 calc R
H35B H 0.6552 0.1255 0.7785 0.229 Uiso 1 1 calc R
H35C H 0.7336 0.2350 0.7730 0.229 Uiso 1 1 calc R
C36 C 0.1125(6) -0.0718(4) 0.6516(4) 0.0694(18) Uani 1 1 d .
H36 H 0.1009 -0.0481 0.7014 0.083 Uiso 1 1 calc R
C37 C 0.0231(9) -0.0174(8) 0.6109(6) 0.128(4) Uani 1 1 d .
H37A H 0.0591 0.0542 0.6205 0.192 Uiso 1 1 calc R
H37B H -0.0723 -0.0300 0.6245 0.192 Uiso 1 1 calc R
H37C H 0.0251 -0.0415 0.5614 0.192 Uiso 1 1 calc R
C38 C 0.0580(9) -0.1849(6) 0.6394(6) 0.129(4) Uani 1 1 d .
H38A H -0.0355 -0.1975 0.6555 0.193 Uiso 1 1 calc R
H38B H 0.1193 -0.2179 0.6650 0.193 Uiso 1 1 calc R
H38C H 0.0555 -0.2110 0.5900 0.193 Uiso 1 1 calc R
C39 C 0.5563(5) -0.1557(3) 0.5438(3) 0.0478(13) Uani 1 1 d .
C40 C 0.6600(6) -0.1241(4) 0.5004(3) 0.0623(16) Uani 1 1 d .
H40 H 0.6855 -0.0555 0.4974 0.075 Uiso 1 1 calc R
C41 C 0.7255(7) -0.1958(4) 0.4614(4) 0.078(2) Uani 1 1 d .
H41 H 0.7965 -0.1758 0.4324 0.094 Uiso 1 1 calc R
C42 C 0.6853(6) -0.2948(4) 0.4657(4) 0.0642(17) Uani 1 1 d .
H42 H 0.7302 -0.3423 0.4394 0.077 Uiso 1 1 calc R
C43 C 0.5234(5) -0.2584(3) 0.5450(3) 0.0479(13) Uani 1 1 d .
H43 H 0.4552 -0.2808 0.5746 0.057 Uiso 1 1 calc R
C44 C 0.228(3) 0.067(2) 0.1731(14) 0.198(12) Uani 0.50 1 d PDU
H44A H 0.1980 -0.0001 0.1854 0.238 Uiso 0.50 1 calc PR
H44B H 0.1510 0.0846 0.1459 0.238 Uiso 0.50 1 calc PR
Cl2 Cl 0.384(2) 0.0721(14) 0.1262(9) 0.356(8) Uani 0.50 1 d PDU
Cl3 Cl 0.284(3) 0.160(2) 0.2502(12) 0.466(13) Uani 0.50 1 d PDU
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 Cd1 N1 180.000(2) . 2_668
N1 Cd1 N5 90.40(15) . 2_657
N1 Cd1 N5 89.60(15) 2_668 2_657
N1 Cd1 N5 89.60(15) . 1_566
N1 Cd1 N5 90.40(15) 2_668 1_566
N5 Cd1 N5 180.000(2) 2_657 1_566
N1 Cd1 O1 91.52(16) . 2_668
N1 Cd1 O1 88.48(16) 2_668 2_668
N5 Cd1 O1 92.38(17) 2_657 2_668
N5 Cd1 O1 87.62(17) 1_566 2_668
N1 Cd1 O1 88.48(16) . .
N1 Cd1 O1 91.52(16) 2_668 .
N5 Cd1 O1 87.62(17) 2_657 .
N5 Cd1 O1 92.38(17) 1_566 .
O1 Cd1 O1 180.0(2) 2_668 .
C5 N1 C1 117.1(4) . .
C5 N1 Cd1 123.6(4) . .
C1 N1 Cd1 119.2(3) . .
C19 N2 C9 123.2(5) . .
C20 N3 C24 117.6(5) . .
C26 N4 C27 122.7(5) . .
C42 N5 C43 117.9(4) . .
C42 N5 Cd1 121.0(3) . 1_544
C43 N5 Cd1 120.8(3) . 1_544
O3 Cl1 O4 111.6(5) . .
O3 Cl1 O2 108.9(4) . .
O4 Cl1 O2 110.7(4) . .
O3 Cl1 O1 109.4(4) . .
O4 Cl1 O1 108.5(3) . .
O2 Cl1 O1 107.7(3) . .
Cl1 O1 Cd1 165.9(3) . .
N1 C1 C2 124.0(4) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 117.0(5) . .
C1 C2 C6 120.7(4) . .
C3 C2 C6 122.3(5) . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 122.0(5) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C7 C6 C11 118.5(5) . .
C7 C6 C2 121.4(5) . .
C11 C6 C2 120.1(5) . .
C6 C7 C8 121.6(5) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 118.1(5) . .
C9 C8 C12 121.2(5) . .
C7 C8 C12 120.6(5) . .
C8 C9 C10 122.2(5) . .
C8 C9 N2 120.1(5) . .
C10 C9 N2 117.6(5) . .
C11 C10 C9 117.0(5) . .
C11 C10 C15 122.2(5) . .
C9 C10 C15 120.6(5) . .
C10 C11 C6 122.6(5) . .
C10 C11 H11 118.7 . .
C6 C11 H11 118.7 . .
C13 C12 C14 106.5(8) . .
C13 C12 C8 113.2(7) . .
C14 C12 C8 111.3(6) . .
C13 C12 H12 108.5 . .
C14 C12 H12 108.5 . .
C8 C12 H12 108.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C10 112.6(6) . .
C17 C15 C16 107.9(8) . .
C10 C15 C16 112.2(6) . .
C17 C15 H15 108.0 . .
C10 C15 H15 108.0 . .
C16 C15 H15 108.0 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 118.5(5) . .
N2 C19 C18 123.3(5) . .
C20 C19 C18 118.2(5) . .
N3 C20 C21 122.9(5) . .
N3 C20 C19 116.1(5) . .
C21 C20 C19 121.0(5) . .
C20 C21 C22 119.0(5) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C23 C22 C21 118.4(6) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C22 C23 C24 118.8(6) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
N3 C24 C23 123.2(5) . .
N3 C24 C26 115.2(5) . .
C23 C24 C26 121.5(5) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 C25 125.6(5) . .
N4 C26 C24 117.6(5) . .
C25 C26 C24 116.8(5) . .
C28 C27 C32 121.8(4) . .
C28 C27 N4 119.0(4) . .
C32 C27 N4 119.1(5) . .
C29 C28 C27 118.4(4) . .
C29 C28 C33 120.0(5) . .
C27 C28 C33 121.5(5) . .
C28 C29 C30 121.6(5) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C31 C30 C29 118.6(5) . .
C31 C30 C39 121.6(4) . .
C29 C30 C39 119.8(5) . .
C30 C31 C32 122.0(4) . .
C30 C31 H31 119.0 . .
C32 C31 H31 119.0 . .
C31 C32 C27 117.5(5) . .
C31 C32 C36 120.4(5) . .
C27 C32 C36 122.1(5) . .
C34 C33 C35 105.2(8) . .
C34 C33 C28 111.0(7) . .
C35 C33 C28 111.0(6) . .
C34 C33 H33 109.8 . .
C35 C33 H33 109.8 . .
C28 C33 H33 109.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C38 111.5(7) . .
C37 C36 C32 112.3(6) . .
C38 C36 C32 114.8(5) . .
C37 C36 H36 105.8 . .
C38 C36 H36 105.8 . .
C32 C36 H36 105.8 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C43 C39 C40 117.2(5) . .
C43 C39 C30 120.5(5) . .
C40 C39 C30 122.3(4) . .
C39 C40 C41 119.1(5) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C42 C41 C40 119.4(6) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
N5 C42 C41 122.8(5) . .
N5 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
N5 C43 C39 123.5(5) . .
N5 C43 H43 118.2 . .
C39 C43 H43 118.2 . .
Cl2 C44 Cl3 101.9(13) . .
Cl2 C44 H44A 111.4 . .
Cl3 C44 H44A 111.4 . .
Cl2 C44 H44B 111.4 . .
Cl3 C44 H44B 111.4 . .
H44A C44 H44B 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.322(4) .
Cd1 N1 2.322(4) 2_668
Cd1 N5 2.321(4) 2_657
Cd1 N5 2.321(4) 1_566
Cd1 O1 2.351(4) 2_668
Cd1 O1 2.351(4) .
N1 C5 1.344(6) .
N1 C1 1.359(7) .
N2 C19 1.267(6) .
N2 C9 1.421(7) .
N3 C20 1.337(6) .
N3 C24 1.342(7) .
N4 C26 1.269(7) .
N4 C27 1.415(6) .
N5 C42 1.328(7) .
N5 C43 1.336(6) .
N5 Cd1 2.321(4) 1_544
Cl1 O3 1.372(6) .
Cl1 O4 1.380(5) .
Cl1 O2 1.410(5) .
Cl1 O1 1.413(4) .
C1 C2 1.367(7) .
C1 H1 0.9300 .
C2 C3 1.383(7) .
C2 C6 1.480(7) .
C3 C4 1.369(8) .
C3 H3 0.9300 .
C4 C5 1.362(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 C11 1.397(7) .
C7 C8 1.396(8) .
C7 H7 0.9300 .
C8 C9 1.391(7) .
C8 C12 1.515(8) .
C9 C10 1.413(7) .
C10 C11 1.382(8) .
C10 C15 1.513(8) .
C11 H11 0.9300 .
C12 C13 1.457(12) .
C12 C14 1.488(11) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C17 1.439(12) .
C15 C16 1.569(12) .
C15 H15 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.529(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.478(8) .
C20 C21 1.363(8) .
C21 C22 1.398(8) .
C21 H21 0.9300 .
C22 C23 1.372(8) .
C22 H22 0.9300 .
C23 C24 1.371(8) .
C23 H23 0.9300 .
C24 C26 1.510(6) .
C25 C26 1.510(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 C28 1.397(8) .
C27 C32 1.403(7) .
C28 C29 1.389(7) .
C28 C33 1.520(8) .
C29 C30 1.392(7) .
C29 H29 0.9300 .
C30 C31 1.390(7) .
C30 C39 1.489(6) .
C31 C32 1.398(7) .
C31 H31 0.9300 .
C32 C36 1.519(8) .
C33 C34 1.491(12) .
C33 C35 1.518(13) .
C33 H33 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.492(11) .
C36 C38 1.510(9) .
C36 H36 0.9800 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C43 1.376(7) .
C39 C40 1.382(8) .
C40 C41 1.385(7) .
C40 H40 0.9300 .
C41 C42 1.347(8) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 Cl2 1.785(18) .
C44 Cl3 1.797(19) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
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
N1 Cd1 N1 C5 -60(100) 2_668
N5 Cd1 N1 C5 106.2(4) 2_657
N5 Cd1 N1 C5 -73.8(4) 1_566
O1 Cd1 N1 C5 -161.4(4) 2_668
O1 Cd1 N1 C5 18.6(4) .
N1 Cd1 N1 C1 119(100) 2_668
N5 Cd1 N1 C1 -75.2(4) 2_657
N5 Cd1 N1 C1 104.8(4) 1_566
O1 Cd1 N1 C1 17.2(4) 2_668
O1 Cd1 N1 C1 -162.8(4) .
O3 Cl1 O1 Cd1 -156.2(13) .
O4 Cl1 O1 Cd1 -34.2(15) .
O2 Cl1 O1 Cd1 85.6(14) .
N1 Cd1 O1 Cl1 -113.3(14) .
N1 Cd1 O1 Cl1 66.7(14) 2_668
N5 Cd1 O1 Cl1 156.2(14) 2_657
N5 Cd1 O1 Cl1 -23.8(14) 1_566
O1 Cd1 O1 Cl1 157(100) 2_668
C5 N1 C1 C2 0.0(7) .
Cd1 N1 C1 C2 -178.6(4) .
N1 C1 C2 C3 -1.0(8) .
N1 C1 C2 C6 176.2(5) .
C1 C2 C3 C4 1.6(8) .
C6 C2 C3 C4 -175.6(5) .
C2 C3 C4 C5 -1.3(9) .
C1 N1 C5 C4 0.4(8) .
Cd1 N1 C5 C4 178.9(5) .
C3 C4 C5 N1 0.3(9) .
C1 C2 C6 C7 130.1(5) .
C3 C2 C6 C7 -52.9(7) .
C1 C2 C6 C11 -52.3(7) .
C3 C2 C6 C11 124.7(6) .
C11 C6 C7 C8 1.3(8) .
C2 C6 C7 C8 179.0(5) .
C6 C7 C8 C9 -1.4(8) .
C6 C7 C8 C12 178.4(5) .
C7 C8 C9 C10 0.3(8) .
C12 C8 C9 C10 -179.6(5) .
C7 C8 C9 N2 -174.8(5) .
C12 C8 C9 N2 5.3(8) .
C19 N2 C9 C8 -95.9(7) .
C19 N2 C9 C10 88.8(7) .
C8 C9 C10 C11 1.0(8) .
N2 C9 C10 C11 176.2(5) .
C8 C9 C10 C15 -175.4(5) .
N2 C9 C10 C15 -0.2(7) .
C9 C10 C11 C6 -1.2(8) .
C15 C10 C11 C6 175.2(5) .
C7 C6 C11 C10 0.0(8) .
C2 C6 C11 C10 -177.7(5) .
C9 C8 C12 C13 123.2(8) .
C7 C8 C12 C13 -56.7(9) .
C9 C8 C12 C14 -116.8(8) .
C7 C8 C12 C14 63.3(9) .
C11 C10 C15 C17 -89.0(10) .
C9 C10 C15 C17 87.2(9) .
C11 C10 C15 C16 32.8(9) .
C9 C10 C15 C16 -150.9(7) .
C9 N2 C19 C20 -179.6(5) .
C9 N2 C19 C18 -1.1(10) .
C24 N3 C20 C21 -0.1(8) .
C24 N3 C20 C19 -177.6(5) .
N2 C19 C20 N3 176.2(5) .
C18 C19 C20 N3 -2.4(9) .
N2 C19 C20 C21 -1.3(9) .
C18 C19 C20 C21 -179.9(7) .
N3 C20 C21 C22 -0.8(9) .
C19 C20 C21 C22 176.5(6) .
C20 C21 C22 C23 -0.3(10) .
C21 C22 C23 C24 2.1(10) .
C20 N3 C24 C23 2.2(9) .
C20 N3 C24 C26 178.2(5) .
C22 C23 C24 N3 -3.2(10) .
C22 C23 C24 C26 -179.0(6) .
C27 N4 C26 C25 -1.8(10) .
C27 N4 C26 C24 178.1(5) .
N3 C24 C26 N4 -171.4(5) .
C23 C24 C26 N4 4.7(9) .
N3 C24 C26 C25 8.5(8) .
C23 C24 C26 C25 -175.4(7) .
C26 N4 C27 C28 -91.5(7) .
C26 N4 C27 C32 92.4(7) .
C32 C27 C28 C29 0.9(9) .
N4 C27 C28 C29 -175.1(5) .
C32 C27 C28 C33 179.6(6) .
N4 C27 C28 C33 3.6(9) .
C27 C28 C29 C30 -1.2(9) .
C33 C28 C29 C30 -179.9(6) .
C28 C29 C30 C31 0.6(9) .
C28 C29 C30 C39 -177.6(6) .
C29 C30 C31 C32 0.2(9) .
C39 C30 C31 C32 178.4(5) .
C30 C31 C32 C27 -0.5(9) .
C30 C31 C32 C36 178.6(6) .
C28 C27 C32 C31 -0.1(9) .
N4 C27 C32 C31 175.9(5) .
C28 C27 C32 C36 -179.1(6) .
N4 C27 C32 C36 -3.2(9) .
C29 C28 C33 C34 52.8(10) .
C27 C28 C33 C34 -125.8(8) .
C29 C28 C33 C35 -63.8(10) .
C27 C28 C33 C35 117.5(9) .
C31 C32 C36 C37 -105.4(8) .
C27 C32 C36 C37 73.6(9) .
C31 C32 C36 C38 23.3(10) .
C27 C32 C36 C38 -157.7(8) .
C31 C30 C39 C43 -35.3(8) .
C29 C30 C39 C43 142.8(6) .
C31 C30 C39 C40 144.3(6) .
C29 C30 C39 C40 -37.6(9) .
C43 C39 C40 C41 -0.5(9) .
C30 C39 C40 C41 179.9(6) .
C39 C40 C41 C42 1.0(11) .
C43 N5 C42 C41 -1.9(10) .
Cd1 N5 C42 C41 172.0(6) 1_544
C40 C41 C42 N5 0.2(12) .
C42 N5 C43 C39 2.5(8) .
Cd1 N5 C43 C39 -171.4(4) 1_544
C40 C39 C43 N5 -1.3(9) .
C30 C39 C43 N5 178.3(5) .
