#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016529.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_7016529
loop_
_publ_author_name
'Li, Dongmei'
'Zhang, Qiong'
'Wang, Peng'
'Wu, Jieying'
'Kan, Yuhe'
'Tian, Yupeng'
'Zhou, Hongping'
'Yang, Jiaxiang'
'Tao, Xutang'
'Jiang, Minhua'
_publ_section_title
;
 Studies of the isomerization and photophysical properties of a novel
 2,2':6',2''-terpyridine-based ligand and its complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8170
_journal_page_last               8178
_journal_paper_doi               10.1039/c1dt10752f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C148 H124 Cd2 Cl4 N16 O22 S4'
_chemical_formula_weight         2973.47
_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                97.391(4)
_cell_angle_beta                 103.966(4)
_cell_angle_gamma                113.288(3)
_cell_formula_units_Z            1
_cell_length_a                   14.071(4)
_cell_length_b                   14.174(4)
_cell_length_c                   19.754(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3399.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11636
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          4.848
_refine_ls_shift/su_mean         0.124
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2603
_reflns_number_gt                5120
_reflns_number_total             11636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10752f.txt
_cod_data_source_block           071121c
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3398.8(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016529
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
C1 C 0.4338(6) 0.8433(6) 0.5762(4) 0.096(4) Uani 1 1 d G
H1 H 0.4212 0.8905 0.6058 0.115 Uiso 1 1 calc R
C2 C 0.3695(6) 0.8003(7) 0.5042(4) 0.118(5) Uani 1 1 d G
H2 H 0.3137 0.8187 0.4857 0.141 Uiso 1 1 calc R
C3 C 0.3883(6) 0.7297(7) 0.4600(3) 0.105(4) Uani 1 1 d G
H3 H 0.3453 0.7009 0.4118 0.126 Uiso 1 1 calc R
C4 C 0.4716(6) 0.7022(6) 0.4877(3) 0.082(3) Uani 1 1 d G
H4 H 0.4842 0.6550 0.4581 0.098 Uiso 1 1 calc R
C5 C 0.5360(5) 0.7452(5) 0.5597(3) 0.058(2) Uani 1 1 d G
N1 N 0.5171(5) 0.8158(5) 0.6039(3) 0.068(2) Uani 1 1 d G
C7 C 0.8740(11) 0.3555(9) 0.4411(8) 0.091(4) Uani 1 1 d .
H7 H 0.9217 0.3374 0.4720 0.109 Uiso 1 1 calc R
C8 C 0.6234(4) 0.7225(4) 0.5896(3) 0.052(2) Uani 1 1 d G
N2 N 0.6806(4) 0.7729(4) 0.6620(3) 0.0468(17) Uani 1 1 d G
C10 C 0.7693(4) 0.7569(4) 0.6971(2) 0.049(2) Uani 1 1 d G
C11 C 0.8007(4) 0.6906(4) 0.6597(3) 0.053(2) Uani 1 1 d G
H11 H 0.8600 0.6799 0.6831 0.064 Uiso 1 1 calc R
C12 C 0.7435(5) 0.6403(4) 0.5872(3) 0.050(2) Uani 1 1 d G
C13 C 0.6549(5) 0.6562(4) 0.5522(2) 0.063(3) Uani 1 1 d G
H13 H 0.6166 0.6226 0.5037 0.075 Uiso 1 1 calc R
C14 C 0.8463(10) 0.3135(9) 0.3739(7) 0.084(3) Uani 1 1 d .
H14 H 0.8049 0.3369 0.3425 0.100 Uiso 1 1 calc R
C15 C 0.8189(5) 0.8081(5) 0.7719(3) 0.058(2) Uani 1 1 d G
N3 N 0.7678(5) 0.8606(5) 0.8018(3) 0.069(2) Uani 1 1 d G
C17 C 0.8043(6) 0.9038(6) 0.8758(3) 0.093(4) Uani 1 1 d G
H17 H 0.7701 0.9389 0.8958 0.112 Uiso 1 1 calc R
C18 C 0.8918(7) 0.8945(7) 0.9199(3) 0.110(5) Uani 1 1 d G
H18 H 0.9162 0.9233 0.9694 0.132 Uiso 1 1 calc R
C19 C 0.9428(6) 0.8420(7) 0.8900(4) 0.104(4) Uani 1 1 d G
H19 H 1.0014 0.8357 0.9195 0.125 Uiso 1 1 calc R
C20 C 0.9064(5) 0.7988(6) 0.8160(4) 0.075(3) Uani 1 1 d G
H20 H 0.9405 0.7637 0.7960 0.091 Uiso 1 1 calc R
C84 C 0.9291(12) -0.1344(9) 0.1493(6) 0.101(4) Uani 1 1 d .
H84A H 0.9945 -0.0824 0.1446 0.151 Uiso 1 1 calc R
H84B H 0.8845 -0.1839 0.1035 0.151 Uiso 1 1 calc R
H84C H 0.9481 -0.1715 0.1836 0.151 Uiso 1 1 calc R
N7 N 0.5093(5) 0.7933(5) 0.7814(3) 0.068(2) Uani 1 1 d G
C22 C 0.4829(6) 0.6889(4) 0.7847(4) 0.085(3) Uani 1 1 d G
H22 H 0.5052 0.6484 0.7573 0.102 Uiso 1 1 calc R
C23 C 0.4233(6) 0.6451(4) 0.8288(4) 0.087(4) Uani 1 1 d G
H23 H 0.4056 0.5753 0.8310 0.105 Uiso 1 1 calc R
C24 C 0.3899(6) 0.7056(5) 0.8697(4) 0.080(3) Uani 1 1 d G
H24 H 0.3500 0.6763 0.8993 0.096 Uiso 1 1 calc R
C25 C 0.4163(5) 0.8100(5) 0.8665(3) 0.069(3) Uani 1 1 d G
H25 H 0.3940 0.8505 0.8939 0.083 Uiso 1 1 calc R
C26 C 0.4760(5) 0.8538(3) 0.8224(3) 0.048(2) Uani 1 1 d G
C27 C 0.3580(8) 1.4081(8) 0.9717(6) 0.064(3) Uani 1 1 d .
H27 H 0.3537 1.4600 0.9485 0.076 Uiso 1 1 calc R
C28 C 0.5051(4) 0.9591(3) 0.8156(3) 0.047(2) Uani 1 1 d G
C29 C 0.4722(4) 1.0281(4) 0.8484(3) 0.050(2) Uani 1 1 d G
H29 H 0.4244 1.0046 0.8746 0.060 Uiso 1 1 calc R
C30 C 0.5108(4) 1.1322(4) 0.8422(3) 0.044(2) Uani 1 1 d G
C31 C 0.5822(4) 1.1673(3) 0.8032(3) 0.048(2) Uani 1 1 d G
H31 H 0.6080 1.2370 0.7990 0.058 Uiso 1 1 calc R
C32 C 0.6151(4) 1.0983(4) 0.7703(3) 0.046(2) Uani 1 1 d G
N6 N 0.5765(4) 0.9942(3) 0.7765(3) 0.0437(17) Uani 1 1 d G
C34 C 0.8959(8) 0.2830(7) 0.8985(5) 0.063(3) Uani 1 1 d .
H34A H 0.9103 0.2399 0.8638 0.076 Uiso 1 1 calc R
H34B H 0.8236 0.2404 0.9005 0.076 Uiso 1 1 calc R
C35 C 0.6913(4) 1.1264(4) 0.7316(3) 0.047(2) Uani 1 1 d G
N5 N 0.7285(5) 1.0524(3) 0.7133(3) 0.060(2) Uani 1 1 d G
C37 C 0.8095(5) 1.0775(5) 0.6807(4) 0.081(3) Uani 1 1 d G
H37 H 0.8344 1.0280 0.6684 0.098 Uiso 1 1 calc R
C38 C 0.8532(5) 1.1765(5) 0.6663(4) 0.074(3) Uani 1 1 d G
H38 H 0.9073 1.1933 0.6445 0.089 Uiso 1 1 calc R
C39 C 0.8159(5) 1.2505(4) 0.6846(3) 0.063(3) Uani 1 1 d G
H39 H 0.8452 1.3168 0.6751 0.075 Uiso 1 1 calc R
C40 C 0.7350(5) 1.2254(4) 0.7173(3) 0.061(3) Uani 1 1 d G
H40 H 0.7101 1.2749 0.7295 0.073 Uiso 1 1 calc R
C83 C 0.6741(8) 0.5964(8) 0.9714(6) 0.069(3) Uani 1 1 d .
H83 H 0.6656 0.6449 0.9460 0.083 Uiso 1 1 calc R
C41 C 0.4758(5) 1.2061(4) 0.8771(3) 0.049(2) Uani 1 1 d G
C42 C 0.4470(5) 1.1911(4) 0.9388(3) 0.058(2) Uani 1 1 d G
H42 H 0.4527 1.1370 0.9589 0.069 Uiso 1 1 calc R
C43 C 0.4097(6) 1.2569(5) 0.9703(3) 0.066(3) Uani 1 1 d G
H43 H 0.3904 1.2469 1.0116 0.079 Uiso 1 1 calc R
C44 C 0.4011(5) 1.3378(4) 0.9402(3) 0.060(3) Uani 1 1 d G
C45 C 0.4299(5) 1.3528(4) 0.8785(3) 0.060(2) Uani 1 1 d G
H45 H 0.4242 1.4069 0.8583 0.072 Uiso 1 1 calc R
C46 C 0.4673(5) 1.2870(5) 0.8469(3) 0.058(2) Uani 1 1 d G
H46 H 0.4866 1.2970 0.8056 0.070 Uiso 1 1 calc R
C47 C 0.9788(9) 0.3091(9) 0.9722(6) 0.085(3) Uani 1 1 d .
H47A H 1.0478 0.3639 0.9746 0.127 Uiso 1 1 calc R
H47B H 0.9870 0.2468 0.9796 0.127 Uiso 1 1 calc R
H47C H 0.9536 0.3331 1.0089 0.127 Uiso 1 1 calc R
C48 C 0.7782(6) 0.5677(5) 0.5480(3) 0.063(3) Uani 1 1 d G
C49 C 0.7447(6) 0.5402(6) 0.4731(3) 0.078(3) Uani 1 1 d G
H49 H 0.7021 0.5678 0.4471 0.094 Uiso 1 1 calc R
C50 C 0.7750(7) 0.4715(6) 0.4370(3) 0.085(4) Uani 1 1 d G
H50 H 0.7526 0.4531 0.3869 0.102 Uiso 1 1 calc R
C51 C 0.8387(7) 0.4302(6) 0.4759(4) 0.078(3) Uani 1 1 d G
C52 C 0.8722(6) 0.4577(6) 0.5508(4) 0.091(4) Uani 1 1 d G
H52 H 0.9148 0.4301 0.5768 0.109 Uiso 1 1 calc R
C53 C 0.8419(6) 0.5265(6) 0.5868(3) 0.083(3) Uani 1 1 d G
H53 H 0.8643 0.5449 0.6369 0.099 Uiso 1 1 calc R
N4 N 0.9094(7) -0.0341(6) 0.2520(4) 0.066(2) Uani 1 1 d .
C55 C 0.9023(6) 0.0604(5) 0.2787(3) 0.062(3) Uani 1 1 d G
C56 C 0.9611(5) 0.1150(5) 0.3503(3) 0.056(2) Uani 1 1 d G
C57 C 0.9467(5) 0.2001(5) 0.3812(3) 0.062(3) Uani 1 1 d G
H57 H 0.9860 0.2367 0.4291 0.075 Uiso 1 1 calc R
C58 C 0.8736(6) 0.2306(5) 0.3405(3) 0.068(3) Uani 1 1 d G
C59 C 0.8149(6) 0.1760(6) 0.2689(3) 0.077(3) Uani 1 1 d G
H59 H 0.7660 0.1963 0.2416 0.092 Uiso 1 1 calc R
C60 C 0.8292(6) 0.0908(5) 0.2380(3) 0.078(3) Uani 1 1 d G
H60 H 0.7900 0.0543 0.1901 0.094 Uiso 1 1 calc R
S1 S 1.0594(2) 0.0807(2) 0.39832(14) 0.0619(7) Uani 1 1 d .
C62 C 0.9066(6) -0.0999(5) 0.3005(3) 0.059(3) Uani 1 1 d G
C63 C 0.9744(5) -0.0546(4) 0.3715(4) 0.060(3) Uani 1 1 d G
C64 C 0.9722(6) -0.1172(6) 0.4203(3) 0.077(3) Uani 1 1 d G
H64 H 1.0177 -0.0869 0.4679 0.093 Uiso 1 1 calc R
C65 C 0.9022(7) -0.2252(6) 0.3980(4) 0.088(4) Uani 1 1 d G
H65 H 0.9007 -0.2671 0.4307 0.105 Uiso 1 1 calc R
C66 C 0.8343(6) -0.2705(4) 0.3270(5) 0.094(4) Uani 1 1 d G
H66 H 0.7874 -0.3428 0.3120 0.113 Uiso 1 1 calc R
C67 C 0.8365(5) -0.2078(6) 0.2782(3) 0.079(3) Uani 1 1 d G
H67 H 0.7911 -0.2382 0.2306 0.095 Uiso 1 1 calc R
C68 C 0.8673(10) -0.0804(9) 0.1749(5) 0.081(3) Uani 1 1 d .
H68A H 0.8701 -0.0249 0.1502 0.097 Uiso 1 1 calc R
H68B H 0.7913 -0.1315 0.1620 0.097 Uiso 1 1 calc R
C69 C 0.7618(5) 0.5522(4) 0.8865(3) 0.059(2) Uani 1 1 d G
H69 H 0.7506 0.6028 0.8645 0.070 Uiso 1 1 calc R
C70 C 0.7236(5) 0.5291(5) 0.9439(3) 0.061(3) Uani 1 1 d G
C71 C 0.7404(5) 0.4535(5) 0.9768(3) 0.065(3) Uani 1 1 d G
H71 H 0.7149 0.4381 1.0152 0.078 Uiso 1 1 calc R
C72 C 0.7954(5) 0.4009(4) 0.9523(3) 0.059(3) Uani 1 1 d G
H72 H 0.8067 0.3503 0.9742 0.071 Uiso 1 1 calc R
C73 C 0.8336(5) 0.4240(4) 0.8948(3) 0.050(2) Uani 1 1 d G
C74 C 0.8168(5) 0.4996(5) 0.8620(3) 0.056(2) Uani 1 1 d G
S2 S 0.8457(2) 0.5160(2) 0.78195(14) 0.0707(8) Uani 1 1 d .
C76 C 0.9639(5) 0.4986(5) 0.8012(4) 0.061(3) Uani 1 1 d G
C77 C 1.0396(6) 0.5460(5) 0.7673(4) 0.086(3) Uani 1 1 d G
H77 H 1.0317 0.5940 0.7411 0.103 Uiso 1 1 calc R
C78 C 1.1271(6) 0.5217(6) 0.7724(4) 0.097(4) Uani 1 1 d G
H78 H 1.1778 0.5534 0.7496 0.117 Uiso 1 1 calc R
C79 C 1.1390(5) 0.4499(7) 0.8114(4) 0.089(4) Uani 1 1 d G
H79 H 1.1975 0.4336 0.8148 0.106 Uiso 1 1 calc R
C80 C 1.0632(6) 0.4024(5) 0.8454(4) 0.072(3) Uani 1 1 d G
H80 H 1.0711 0.3544 0.8715 0.087 Uiso 1 1 calc R
C81 C 0.9757(5) 0.4268(5) 0.8403(3) 0.059(2) Uani 1 1 d G
N8 N 0.8953(6) 0.3746(6) 0.8723(4) 0.056(2) Uani 1 1 d .
Cd1 Cd 0.63023(6) 0.88088(5) 0.72372(4) 0.0613(3) Uani 1 1 d .
Cl1 Cl 0.4840(3) 0.5555(3) 0.30824(17) 0.0870(9) Uani 1 1 d D
Cl2 Cl 0.2686(3) 0.9178(3) 0.98895(18) 0.0858(9) Uani 1 1 d D
O1 O 0.5375(14) 0.5469(10) 0.2611(8) 0.198(7) Uani 1 1 d D
O2 O 0.3960(14) 0.4583(12) 0.2834(13) 0.265(10) Uani 1 1 d D
O3 O 0.534(2) 0.562(3) 0.3724(7) 0.40(2) Uani 1 1 d D
O4 O 0.4429(10) 0.6311(9) 0.3003(6) 0.157(4) Uani 1 1 d D
O5 O 0.2187(18) 0.8148(16) 0.9512(11) 0.285(9) Uiso 1 1 d D
O6 O 0.2618(13) 0.9109(12) 1.0551(7) 0.186(5) Uani 1 1 d D
O7 O 0.3759(10) 0.9694(10) 0.9922(7) 0.170(5) Uani 1 1 d D
O8 O 0.2189(17) 0.9691(19) 0.9591(13) 0.355(16) Uani 1 1 d D
O9 O 0.7081(6) 0.9563(5) 0.4925(3) 0.072(2) Uani 1 1 d D
O10 O 0.799(8) 0.018(12) 0.959(10) 2.0(3) Uiso 1 1 d D
O11 O 0.6781(18) 0.944(2) 0.3513(11) 0.071(6) Uani 0.50 1 d PD
O12 O 0.6644(15) 0.9617(16) 0.3347(9) 0.040(4) Uani 0.50 1 d P
H6W H 0.686(6) 0.905(5) 0.397(4) 0.080 Uiso 1 1 d D
H5W H 0.608(3) 0.932(6) 0.340(5) 0.080 Uiso 1 1 d D
H1W H 0.755(7) 1.015(2) 0.492(4) 0.080 Uiso 1 1 d D
H2W H 0.703(7) 0.903(4) 0.460(3) 0.080 Uiso 1 1 d D
H3W H 0.828(8) 0.078(6) 0.989(6) 0.080 Uiso 1 1 d D
H4W H 0.842(7) -0.005(7) 0.955(5) 0.080 Uiso 1 1 d D
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'
S S 0.1246 0.1234 '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'
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
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 C8 122.1(4) . .
N1 C5 C8 117.9(4) . .
C5 N1 C1 120.0 . .
C5 N1 Cd1 116.4(3) . .
C1 N1 Cd1 123.6(3) . .
C14 C7 C51 127.5(12) . .
C14 C7 H7 116.2 . .
C51 C7 H7 116.3 . .
N2 C8 C13 120.0 . .
N2 C8 C5 115.0(4) . .
C13 C8 C5 125.0(4) . .
C10 N2 C8 120.0 . .
C10 N2 Cd1 119.6(3) . .
C8 N2 Cd1 120.4(3) . .
N2 C10 C11 120.0 . .
N2 C10 C15 115.5(4) . .
C11 C10 C15 124.4(4) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 C48 119.1(4) . .
C13 C12 C48 120.9(4) . .
C12 C13 C8 120.0 . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
C7 C14 C58 126.7(11) . .
C7 C14 H14 116.7 . .
C58 C14 H14 116.6 . .
N3 C15 C20 120.0 . .
N3 C15 C10 116.2(4) . .
C20 C15 C10 123.5(4) . .
C17 N3 C15 120.0 . .
C17 N3 Cd1 122.4(3) . .
C15 N3 Cd1 117.5(3) . .
C18 C17 N3 120.0 . .
C18 C17 H17 120.0 . .
N3 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C68 C84 H84A 109.4 . .
C68 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C68 C84 H84C 109.5 . .
H84A C84 H84C 109.4 . .
H84B C84 H84C 109.4 . .
C22 N7 C26 120.0 . .
C22 N7 Cd1 122.3(3) . .
C26 N7 Cd1 117.0(3) . .
C23 C22 N7 120.0 . .
C23 C22 H22 120.0 . .
N7 C22 H22 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 N7 120.0 . .
C25 C26 C28 123.4(4) . .
N7 C26 C28 116.6(4) . .
C83 C27 C44 126.5(9) 2_677 .
C83 C27 H27 116.8 2_677 .
C44 C27 H27 116.7 . .
C29 C28 N6 120.0 . .
C29 C28 C26 124.3(4) . .
N6 C28 C26 115.5(4) . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C41 120.2(4) . .
C31 C30 C41 119.8(4) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 N6 120.0 . .
C31 C32 C35 125.0(4) . .
N6 C32 C35 115.0(4) . .
C32 N6 C28 120.0 . .
C32 N6 Cd1 120.4(3) . .
C28 N6 Cd1 119.6(3) . .
N8 C34 C47 115.3(8) . .
N8 C34 H34A 108.4 . .
C47 C34 H34A 108.5 . .
N8 C34 H34B 108.5 . .
C47 C34 H34B 108.5 . .
H34A C34 H34B 107.5 . .
N5 C35 C40 120.0 . .
N5 C35 C32 116.7(4) . .
C40 C35 C32 123.1(4) . .
C37 N5 C35 120.0 . .
C37 N5 Cd1 122.9(3) . .
C35 N5 Cd1 116.4(3) . .
N5 C37 C38 120.0 . .
N5 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C27 C83 C70 125.1(9) 2_677 .
C27 C83 H83 117.4 2_677 .
C70 C83 H83 117.4 . .
C42 C41 C46 120.0 . .
C42 C41 C30 119.3(4) . .
C46 C41 C30 120.7(4) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 C27 118.7(6) . .
C43 C44 C27 121.3(6) . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C34 C47 H47A 109.5 . .
C34 C47 H47B 109.4 . .
H47A C47 H47B 109.5 . .
C34 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C53 120.0 . .
C49 C48 C12 120.2(5) . .
C53 C48 C12 119.8(5) . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 C7 116.8(7) . .
C50 C51 C7 123.2(7) . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
C55 N4 C62 114.2(7) . .
C55 N4 C68 118.6(7) . .
C62 N4 C68 120.2(7) . .
C56 C55 C60 120.0 . .
C56 C55 N4 117.9(5) . .
C60 C55 N4 121.6(5) . .
C55 C56 C57 120.0 . .
C55 C56 S1 118.9(3) . .
C57 C56 S1 121.0(3) . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 C14 121.6(6) . .
C59 C58 C14 118.1(6) . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C55 120.0 . .
C59 C60 H60 120.0 . .
C55 C60 H60 120.0 . .
C63 S1 C56 94.7(3) . .
C63 C62 C67 120.0 . .
C63 C62 N4 118.9(6) . .
C67 C62 N4 121.1(6) . .
C62 C63 C64 120.0 . .
C62 C63 S1 119.1(5) . .
C64 C63 S1 120.9(5) . .
C63 C64 C65 120.0 . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67 120.0 . .
C62 C67 H67 120.0 . .
N4 C68 C84 113.2(9) . .
N4 C68 H68A 108.9 . .
C84 C68 H68A 109.0 . .
N4 C68 H68B 108.9 . .
C84 C68 H68B 108.9 . .
H68A C68 H68B 107.8 . .
C70 C69 C74 120.0 . .
C70 C69 H69 120.0 . .
C74 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 C83 116.6(6) . .
C71 C70 C83 123.2(6) . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 N8 119.9(5) . .
C72 C73 N8 120.0(5) . .
C73 C74 C69 120.0 . .
C73 C74 S2 120.7(3) . .
C69 C74 S2 118.6(3) . .
C74 S2 C76 98.3(3) . .
C77 C76 C81 120.0 . .
C77 C76 S2 117.9(4) . .
C81 C76 S2 121.4(4) . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C81 C80 C79 120.0 . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C80 C81 C76 120.0 . .
C80 C81 N8 120.0(5) . .
C76 C81 N8 119.9(5) . .
C81 N8 C73 120.9(6) . .
C81 N8 C34 118.6(7) . .
C73 N8 C34 118.7(7) . .
N2 Cd1 N6 174.87(19) . .
N2 Cd1 N3 70.45(19) . .
N6 Cd1 N3 113.85(19) . .
N2 Cd1 N7 112.9(2) . .
N6 Cd1 N7 70.48(19) . .
N3 Cd1 N7 90.3(2) . .
N2 Cd1 N1 70.20(19) . .
N6 Cd1 N1 105.67(19) . .
N3 Cd1 N1 140.41(19) . .
N7 Cd1 N1 100.9(2) . .
N2 Cd1 N5 107.04(19) . .
N6 Cd1 N5 69.88(18) . .
N3 Cd1 N5 100.1(2) . .
N7 Cd1 N5 139.91(19) . .
N1 Cd1 N5 95.2(2) . .
O3 Cl1 O2 107.0(18) . .
O3 Cl1 O1 113.7(12) . .
O2 Cl1 O1 100.0(11) . .
O3 Cl1 O4 115.1(10) . .
O2 Cl1 O4 106.5(10) . .
O1 Cl1 O4 112.9(7) . .
O8 Cl2 O7 107.0(12) . .
O8 Cl2 O5 110.0(14) . .
O7 Cl2 O5 113.2(12) . .
O8 Cl2 O6 113.6(15) . .
O7 Cl2 O6 110.3(9) . .
O5 Cl2 O6 102.8(11) . .
O8 Cl2 O10 60(7) . 2_667
O7 Cl2 O10 123(4) . 2_667
O5 Cl2 O10 123(5) . 2_667
O6 Cl2 O10 54(7) . 2_667
Cl2 O6 O10 82(9) . 2_667
Cl2 O8 O10 79(4) . 2_667
O8 O10 O6 85(6) 2_667 2_667
O8 O10 Cl2 41(3) 2_667 2_667
O6 O10 Cl2 44(2) 2_667 2_667
O8 O10 H3W 58(10) 2_667 .
O6 O10 H3W 64(10) 2_667 .
Cl2 O10 H3W 51(9) 2_667 .
O8 O10 H4W 115(10) 2_667 .
O6 O10 H4W 156(10) 2_667 .
Cl2 O10 H4W 155(10) 2_667 .
H3W O10 H4W 114(4) . .
O12 O11 H6W 160(6) . .
O12 O11 H5W 60(7) . .
H6W O11 H5W 101(3) . .
O11 O12 H6W 14(5) . .
O11 O12 H5W 87(8) . .
H6W O12 H5W 75(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 N1 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 N1 1.3900 .
C5 C8 1.406(6) .
N1 Cd1 2.333(5) .
C7 C14 1.278(15) .
C7 C51 1.495(11) .
C7 H7 0.9300 .
C8 N2 1.3900 .
C8 C13 1.3900 .
N2 C10 1.3900 .
N2 Cd1 2.265(3) .
C10 C11 1.3900 .
C10 C15 1.424(6) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 C48 1.508(5) .
C13 H13 0.9300 .
C14 C58 1.498(11) .
C14 H14 0.9300 .
C15 N3 1.3900 .
C15 C20 1.3900 .
N3 C17 1.3900 .
N3 Cd1 2.307(5) .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C84 C68 1.495(14) .
C84 H84A 0.9602 .
C84 H84B 0.9602 .
C84 H84C 0.9602 .
N7 C22 1.3900 .
N7 C26 1.3900 .
N7 Cd1 2.317(5) .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C28 1.417(5) .
C27 C83 1.309(13) 2_677
C27 C44 1.499(9) .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 N6 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 C41 1.482(5) .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 N6 1.3900 .
C32 C35 1.424(5) .
N6 Cd1 2.269(3) .
C34 N8 1.460(11) .
C34 C47 1.523(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N5 1.3900 .
C35 C40 1.3900 .
N5 C37 1.3900 .
N5 Cd1 2.340(5) .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 H40 0.9300 .
C83 C27 1.309(13) 2_677
C83 C70 1.504(10) .
C83 H83 0.9300 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.3900 .
C48 C53 1.3900 .
C49 C50 1.3900 .
C49 H49 0.9300 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 H53 0.9300 .
N4 C55 1.425(8) .
N4 C62 1.416(9) .
N4 C68 1.450(12) .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C56 S1 1.751(5) .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 H60 0.9300 .
S1 C63 1.734(6) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9300 .
C65 C66 1.3900 .
C65 H65 0.9300 .
C66 C67 1.3900 .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.3900 .
C69 C74 1.3900 .
C69 H69 0.9300 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C71 H71 0.9300 .
C72 C73 1.3900 .
C72 H72 0.9300 .
C73 C74 1.3900 .
C73 N8 1.426(8) .
C74 S2 1.746(5) .
S2 C76 1.737(6) .
C76 C77 1.3900 .
C76 C81 1.3900 .
C77 C78 1.3900 .
C77 H77 0.9300 .
C78 C79 1.3900 .
C78 H78 0.9300 .
C79 C80 1.3900 .
C79 H79 0.9300 .
C80 C81 1.3900 .
C80 H80 0.9300 .
C81 N8 1.425(9) .
Cl1 O3 1.265(13) .
Cl1 O2 1.362(15) .
Cl1 O1 1.352(11) .
Cl1 O4 1.414(10) .
Cl2 O8 1.294(16) .
Cl2 O7 1.374(11) .
Cl2 O5 1.36(2) .
Cl2 O6 1.347(11) .
Cl2 O10 1.93(12) 2_667
O6 O10 1.57(11) 2_667
O8 O10 1.7(2) 2_667
O9 H1W 0.84(2) .
O10 O8 1.7(2) 2_667
O10 O6 1.57(11) 2_667
O10 Cl2 1.93(12) 2_667
O10 H3W 0.85(2) .
O10 H4W 0.805(19) .
O11 O12 0.484(13) .
O11 H6W 1.12(4) .
O11 H5W 0.90(2) .
O12 H6W 1.58(4) .
O12 H5W 0.79(5) .
