#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:50:54 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011426.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_7011426
loop_
_publ_author_name
'Ming-Liang Tong'
'Shao-Liang Zheng'
'Jian-Xin Shi'
'Ye-Xiang Tong'
'Hung Kay Lee'
'Xiao-Ming Chen'
_publ_section_title
;
 Synthesis, crystal structures and properties of six cubane-like
 transition metal complexes of di-2-pyridyl ketone in gem-diol form
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1727
_journal_page_last               1734
_journal_paper_doi               10.1039/b111475c
_journal_year                    2002
_chemical_formula_sum            'C50 H49 Cd4 Cl N8 O20'
_chemical_formula_weight         1567.02
_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                90.53
_cell_angle_beta                 108.10
_cell_angle_gamma                93.940(10)
_cell_formula_units_Z            2
_cell_length_a                   13.065(4)
_cell_length_b                   14.315(8)
_cell_length_c                   16.082(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2851(2)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       '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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         3.161
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2674
_reflns_number_gt                7500
_reflns_number_total             11210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111475c.txt
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1953P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1953P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011426
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.16175(4) -0.81636(4) 0.23702(3) 0.03165(13) Uani 1 d . . .
Cd2 Cd 0.40057(4) -0.65839(4) 0.33501(3) 0.03334(13) Uani 1 d . . .
Cd3 Cd 0.25905(4) -0.66053(4) 0.10827(3) 0.03312(13) Uani 1 d . . .
Cd4 Cd 0.41595(4) -0.85469(4) 0.20692(4) 0.03804(14) Uani 1 d . . .
O1 O 0.2206(4) -0.6609(3) 0.2363(3) 0.0320(12) Uani 1 d . . .
O2 O 0.0738(4) -0.5728(4) 0.1868(3) 0.0375(13) Uani 1 d . . .
H2 H 0.0275 -0.6309 0.1607 0.100 Uiso 1 d R . .
O3 O 0.3512(4) -0.8147(3) 0.3159(3) 0.0298(11) Uani 1 d . . .
O4 O 0.4773(4) -0.8935(4) 0.4198(4) 0.0449(15) Uani 1 d . . .
H4 H 0.4919 -0.8473 0.3779 0.100 Uiso 1 d R . .
O5 O 0.4252(4) -0.6845(4) 0.2038(3) 0.0330(12) Uani 1 d . . .
O6 O 0.5386(4) -0.5492(4) 0.2133(3) 0.0464(15) Uani 1 d . . .
H6 H 0.5455 -0.5234 0.2729 0.100 Uiso 1 d R . .
O7 O 0.2387(4) -0.8185(3) 0.1303(3) 0.0336(12) Uani 1 d . . .
O8 O 0.1574(5) -0.9582(4) 0.0632(4) 0.0507(17) Uani 1 d . . .
H8 H 0.1768 -1.0014 0.1007 0.100 Uiso 1 d R . .
O9 O -0.0065(5) -0.8662(4) 0.1715(5) 0.060(2) Uani 1 d . . .
O10 O -0.0543(5) -0.7259(4) 0.1272(4) 0.0590(19) Uani 1 d . . .
O11 O 0.5695(5) -0.5851(5) 0.3913(4) 0.0541(18) Uani 1 d . . .
O12 O 0.6019(6) -0.7273(5) 0.4364(5) 0.071(2) Uani 1 d . . .
O13 O 0.3191(6) -1.0190(6) 0.1949(5) 0.079(2) Uani 1 d . . .
O14 O 0.4933(6) -1.0012(5) 0.2327(5) 0.078(2) Uani 1 d . . .
O1W O 0.2041(5) -0.5105(4) 0.0847(4) 0.0544(17) Uani 1 d . . .
H1WA H 0.1746 -0.4760 0.0362 0.100 Uiso 1 d R . .
H1WB H 0.1608 -0.5041 0.1180 0.100 Uiso 1 d R . .
O2W O -0.1673(5) -0.5673(5) 0.0714(4) 0.067(2) Uani 1 d . . .
H2WA H -0.1687 -0.6324 0.0932 0.100 Uiso 1 d R . .
H2WB H -0.1278 -0.5352 0.1256 0.100 Uiso 1 d R . .
N1 N 0.1140(5) -0.7269(4) 0.3396(4) 0.0341(15) Uani 1 d . . .
N2 N 0.3341(5) -0.5125(4) 0.3357(4) 0.0388(17) Uani 1 d . . .
N3 N 0.1968(5) -0.9462(4) 0.3233(4) 0.0385(16) Uani 1 d . . .
N4 N 0.3574(5) -0.7113(5) 0.4562(4) 0.0378(16) Uani 1 d . . .
N5 N 0.3813(5) -0.6408(5) 0.0356(4) 0.0406(17) Uani 1 d . . .
N6 N 0.5894(5) -0.7942(5) 0.2314(4) 0.0402(17) Uani 1 d . . .
N7 N 0.1078(5) -0.7262(4) 0.0004(4) 0.0379(16) Uani 1 d . . .
N8 N 0.3785(6) -0.8724(5) 0.0547(5) 0.0502(19) Uani 1 d . . .
C1 C 0.0780(6) -0.7647(6) 0.4025(5) 0.045(2) Uani 1 d . . .
H1A H 0.0784 -0.8312 0.4094 0.100 Uiso 1 d R . .
C2 C 0.0438(6) -0.7111(6) 0.4583(5) 0.049(2) Uani 1 d . . .
H2A H 0.0221 -0.7389 0.5049 0.100 Uiso 1 d R . .
C3 C 0.0417(6) -0.6163(7) 0.4475(6) 0.051(2) Uani 1 d . . .
H3A H 0.0150 -0.5782 0.4844 0.100 Uiso 1 d R . .
C4 C 0.0777(6) -0.5771(6) 0.3825(6) 0.049(2) Uani 1 d . . .
H4A H 0.0749 -0.5110 0.3736 0.100 Uiso 1 d R . .
C5 C 0.1153(5) -0.6363(6) 0.3313(4) 0.0327(17) Uani 1 d . . .
C6 C 0.1620(6) -0.5959(5) 0.2597(5) 0.0352(18) Uani 1 d . . .
C7 C 0.2282(5) -0.5034(5) 0.2929(4) 0.0323(17) Uani 1 d . . .
C8 C 0.1876(6) -0.4190(6) 0.2804(5) 0.042(2) Uani 1 d . . .
H8A H 0.1128 -0.4139 0.2486 0.100 Uiso 1 d R . .
C9 C 0.2557(7) -0.3387(5) 0.3112(5) 0.049(2) Uani 1 d . . .
H9A H 0.2285 -0.2778 0.3019 0.100 Uiso 1 d R . .
C10 C 0.3610(7) -0.3462(6) 0.3550(6) 0.053(3) Uani 1 d . . .
H10A H 0.4094 -0.2918 0.3774 0.100 Uiso 1 d R . .
C11 C 0.3959(7) -0.4351(6) 0.3672(6) 0.053(3) Uani 1 d . . .
H11A H 0.4696 -0.4417 0.4011 0.100 Uiso 1 d R . .
C12 C 0.1249(7) -1.0212(6) 0.3065(5) 0.048(2) Uani 1 d . . .
H12A H 0.0550 -1.0162 0.2645 0.100 Uiso 1 d R . .
C13 C 0.1470(9) -1.1041(6) 0.3492(7) 0.064(3) Uani 1 d . . .
H13A H 0.0941 -1.1565 0.3393 0.100 Uiso 1 d R . .
C14 C 0.2506(8) -1.1100(6) 0.4085(6) 0.054(3) Uani 1 d . . .
H14A H 0.2681 -1.1651 0.4420 0.100 Uiso 1 d R . .
C15 C 0.3254(7) -1.0330(6) 0.4205(5) 0.048(2) Uani 1 d . . .
H15A H 0.3993 -1.0384 0.4549 0.100 Uiso 1 d R . .
C16 C 0.2951(6) -0.9529(5) 0.3787(5) 0.0361(18) Uani 1 d . . .
C17 C 0.3708(6) -0.8653(6) 0.3915(4) 0.0361(19) Uani 1 d . . .
C18 C 0.3552(6) -0.8017(6) 0.4652(5) 0.0355(18) Uani 1 d . . .
C19 C 0.3435(9) -0.8415(8) 0.5406(6) 0.068(3) Uani 1 d . . .
H19A H 0.3473 -0.9077 0.5486 0.100 Uiso 1 d R . .
C20 C 0.3275(9) -0.7812(9) 0.6032(6) 0.078(3) Uani 1 d . . .
H20A H 0.3221 -0.8069 0.6568 0.100 Uiso 1 d R . .
C21 C 0.3239(7) -0.6892(7) 0.5911(6) 0.056(3) Uani 1 d . . .
H21A H 0.3066 -0.6489 0.6321 0.100 Uiso 1 d R . .
C22 C 0.3420(7) -0.6556(7) 0.5178(5) 0.049(2) Uani 1 d . . .
H22A H 0.3461 -0.5891 0.5101 0.100 Uiso 1 d R . .
C23 C 0.3528(8) -0.6358(6) -0.0522(6) 0.053(2) Uani 1 d . . .
H23A H 0.2778 -0.6430 -0.0861 0.100 Uiso 1 d R . .
C24 C 0.4276(8) -0.6222(6) -0.0950(6) 0.060(3) Uani 1 d . . .
H24A H 0.4045 -0.6173 -0.1575 0.100 Uiso 1 d R . .
C25 C 0.5336(8) -0.6149(7) -0.0487(6) 0.061(3) Uani 1 d . . .
H25A H 0.5855 -0.6045 -0.0794 0.100 Uiso 1 d R . .
C26 C 0.5645(6) -0.6233(7) 0.0418(5) 0.049(2) Uani 1 d . . .
H26A H 0.6396 -0.6178 0.0757 0.100 Uiso 1 d R . .
C27 C 0.4850(7) -0.6363(6) 0.0811(5) 0.046(2) Uani 1 d . . .
C28 C 0.5111(6) -0.6441(6) 0.1807(5) 0.0369(19) Uani 1 d . . .
C29 C 0.6103(5) -0.7006(7) 0.2197(5) 0.045(2) Uani 1 d . . .
C30 C 0.7114(6) -0.6587(7) 0.2387(6) 0.052(2) Uani 1 d . . .
H30A H 0.7222 -0.5927 0.2311 0.100 Uiso 1 d R . .
C31 C 0.7983(6) -0.7113(8) 0.2736(6) 0.061(3) Uani 1 d . . .
H31A H 0.8718 -0.6857 0.2882 0.100 Uiso 1 d R . .
C32 C 0.7795(7) -0.8049(8) 0.2836(9) 0.084(4) Uani 1 d . . .
H32A H 0.8371 -0.8442 0.3090 0.100 Uiso 1 d R . .
C33 C 0.6718(8) -0.8446(8) 0.2676(7) 0.074(4) Uani 1 d . . .
H33A H 0.6598 -0.9109 0.2728 0.100 Uiso 1 d R . .
C34 C 0.0224(7) -0.6812(7) -0.0457(6) 0.054(3) Uani 1 d . . .
H34A H 0.0287 -0.6140 -0.0409 0.100 Uiso 1 d R . .
C35 C -0.0698(8) -0.7259(8) -0.0984(6) 0.068(3) Uani 1 d . . .
H35A H -0.1308 -0.6920 -0.1283 0.100 Uiso 1 d R . .
C36 C -0.0798(9) -0.8197(7) -0.1043(6) 0.077(4) Uani 1 d . . .
H36A H -0.1409 -0.8528 -0.1460 0.100 Uiso 1 d R . .
C37 C 0.0072(8) -0.8687(7) -0.0563(6) 0.061(3) Uani 1 d . . .
H37A H -0.0012 -0.9358 -0.0561 0.100 Uiso 1 d R . .
C38 C 0.0958(6) -0.8197(5) -0.0057(4) 0.0373(19) Uani 1 d . . .
C39 C 0.1946(6) -0.8676(5) 0.0515(5) 0.0360(18) Uani 1 d . . .
C40 C 0.2803(7) -0.8737(6) 0.0053(5) 0.046(2) Uani 1 d . . .
C41 C 0.2498(9) -0.8825(8) -0.0853(6) 0.070(3) Uani 1 d . . .
H41A H 0.1755 -0.8822 -0.1207 0.100 Uiso 1 d R . .
C42 C 0.3380(10) -0.8931(9) -0.1195(6) 0.084(4) Uani 1 d . . .
H42A H 0.3204 -0.8997 -0.1820 0.100 Uiso 1 d R . .
C43 C 0.4370(10) -0.8956(9) -0.0708(7) 0.084(4) Uani 1 d . . .
H43A H 0.4936 -0.9054 -0.0955 0.100 Uiso 1 d R . .
C44 C 0.4559(8) -0.8832(7) 0.0197(7) 0.067(3) Uani 1 d . . .
H44A H 0.5284 -0.8812 0.0590 0.100 Uiso 1 d R . .
C45 C -0.0739(6) -0.8110(6) 0.1280(5) 0.042(2) Uani 1 d . . .
C46 C -0.1862(7) -0.8518(7) 0.0798(6) 0.057(3) Uani 1 d . . .
H46A H -0.2287 -0.8037 0.0484 0.100 Uiso 1 d R . .
H46B H -0.1822 -0.9000 0.0392 0.100 Uiso 1 d R . .
H46C H -0.2192 -0.8781 0.1208 0.100 Uiso 1 d R . .
C47 C 0.6325(6) -0.6456(6) 0.4283(5) 0.043(2) Uani 1 d . . .
C48 C 0.7491(7) -0.6115(8) 0.4654(6) 0.063(3) Uani 1 d . . .
H48A H 0.7891 -0.6637 0.4903 0.100 Uiso 1 d R . .
H48B H 0.7759 -0.5859 0.4205 0.100 Uiso 1 d R . .
H48C H 0.7572 -0.5643 0.5103 0.100 Uiso 1 d R . .
C49 C 0.4110(7) -1.0487(6) 0.2186(5) 0.052(2) Uani 1 d . . .
C50 C 0.4130(10) -1.1539(7) 0.2301(10) 0.104(5) Uani 1 d . . .
H50A H 0.4859 -1.1718 0.2493 0.100 Uiso 1 d R . .
H50B H 0.3779 -1.1719 0.2724 0.100 Uiso 1 d R . .
H50C H 0.3747 -1.1846 0.1747 0.100 Uiso 1 d R . .
Cl1 Cl -0.1107(2) -0.3636(2) 0.28010(16) 0.0726(8) Uani 1 d . . .
O15 O -0.1006(8) -0.4094(8) 0.2085(6) 0.118(4) Uani 1 d . . .
O16 O -0.1590(11) -0.4327(10) 0.3227(9) 0.174(6) Uani 1 d . . .
O17 O -0.1795(10) -0.2987(10) 0.2607(8) 0.177(5) Uani 1 d . . .
O18 O -0.0117(7) -0.3376(8) 0.3401(7) 0.120(4) Uani 1 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'
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
_geom_angle_publ_flag
O9 Cd1 O7 104.1(2) . . ?
O9 Cd1 O1 121.4(2) . . ?
O7 Cd1 O1 78.62(18) . . ?
O9 Cd1 N3 93.5(2) . . ?
O7 Cd1 N3 112.1(2) . . ?
O1 Cd1 N3 140.71(18) . . ?
O9 Cd1 N1 91.9(2) . . ?
O7 Cd1 N1 147.4(2) . . ?
O1 Cd1 N1 68.8(2) . . ?
N3 Cd1 N1 94.8(2) . . ?
O9 Cd1 O3 161.5(2) . . ?
O7 Cd1 O3 76.69(16) . . ?
O1 Cd1 O3 77.05(16) . . ?
N3 Cd1 O3 69.62(19) . . ?
N1 Cd1 O3 96.94(18) . . ?
O5 Cd2 O3 80.23(17) . . ?
O5 Cd2 O11 92.0(2) . . ?
O3 Cd2 O11 128.7(2) . . ?
O5 Cd2 N4 151.2(2) . . ?
O3 Cd2 N4 70.99(19) . . ?
O11 Cd2 N4 104.4(2) . . ?
O5 Cd2 N2 108.7(2) . . ?
O3 Cd2 N2 143.33(19) . . ?
O11 Cd2 N2 87.3(2) . . ?
N4 Cd2 N2 95.8(2) . . ?
O5 Cd2 O1 77.63(17) . . ?
O3 Cd2 O1 77.86(16) . . ?
O11 Cd2 O1 149.9(2) . . ?
N4 Cd2 O1 97.59(19) . . ?
N2 Cd2 O1 69.99(18) . . ?
N5 Cd3 O1 149.51(19) . . ?
N5 Cd3 O5 72.1(2) . . ?
O1 Cd3 O5 79.76(17) . . ?
N5 Cd3 O7 107.0(2) . . ?
O1 Cd3 O7 78.22(18) . . ?
O5 Cd3 O7 79.10(17) . . ?
N5 Cd3 O1W 94.0(2) . . ?
O1 Cd3 O1W 90.0(2) . . ?
O5 Cd3 O1W 120.09(19) . . ?
O7 Cd3 O1W 155.6(2) . . ?
N5 Cd3 N7 102.3(2) . . ?
O1 Cd3 N7 107.7(2) . . ?
O5 Cd3 N7 146.4(2) . . ?
O7 Cd3 N7 70.84(18) . . ?
O1W Cd3 N7 93.1(2) . . ?
O3 Cd4 N6 111.8(2) . . ?
O3 Cd4 N8 145.7(2) . . ?
N6 Cd4 N8 94.5(2) . . ?
O3 Cd4 O7 77.46(17) . . ?
N6 Cd4 O7 139.2(2) . . ?
N8 Cd4 O7 68.2(2) . . ?
O3 Cd4 O14 110.8(2) . . ?
N6 Cd4 O14 84.8(2) . . ?
N8 Cd4 O14 92.5(3) . . ?
O7 Cd4 O14 130.7(2) . . ?
O3 Cd4 O5 77.11(17) . . ?
N6 Cd4 O5 69.01(19) . . ?
N8 Cd4 O5 93.3(2) . . ?
O7 Cd4 O5 75.18(16) . . ?
O14 Cd4 O5 153.5(2) . . ?
O3 Cd4 O13 90.3(2) . . ?
N6 Cd4 O13 136.3(2) . . ?
N8 Cd4 O13 84.8(2) . . ?
O7 Cd4 O13 80.8(2) . . ?
O14 Cd4 O13 51.7(2) . . ?
O5 Cd4 O13 154.7(2) . . ?
C6 O1 Cd3 123.7(4) . . ?
C6 O1 Cd1 117.4(4) . . ?
Cd3 O1 Cd1 99.69(18) . . ?
C6 O1 Cd2 112.1(4) . . ?
Cd3 O1 Cd2 98.83(19) . . ?
Cd1 O1 Cd2 101.55(17) . . ?
C6 O2 O10 108.9(4) . . ?
C6 O2 O1W 94.7(4) . . ?
O10 O2 O1W 115.8(3) . . ?
C6 O2 O2W 157.1(5) . . ?
O10 O2 O2W 57.2(2) . . ?
O1W O2 O2W 107.6(2) . . ?
C17 O3 Cd4 121.5(4) . . ?
C17 O3 Cd2 115.9(4) . . ?
Cd4 O3 Cd2 102.07(19) . . ?
C17 O3 Cd1 112.1(4) . . ?
Cd4 O3 Cd1 100.38(16) . . ?
Cd2 O3 Cd1 102.04(18) . . ?
C17 O4 O12 103.2(5) . . ?
C28 O5 Cd2 123.6(4) . . ?
C28 O5 Cd3 114.6(4) . . ?
Cd2 O5 Cd3 102.10(19) . . ?
C28 O5 Cd4 114.8(4) . . ?
Cd2 O5 Cd4 97.13(19) . . ?
Cd3 O5 Cd4 101.09(17) . . ?
C28 O6 O11 97.2(4) . . ?
C39 O7 Cd1 124.2(4) . . ?
C39 O7 Cd3 110.7(4) . . ?
Cd1 O7 Cd3 100.5(2) . . ?
C39 O7 Cd4 113.7(4) . . ?
Cd1 O7 Cd4 102.17(18) . . ?
Cd3 O7 Cd4 102.97(18) . . ?
C39 O8 O13 103.7(4) . . ?
C45 O9 Cd1 120.8(5) . . ?
C45 O10 O2 150.5(5) . . ?
C45 O10 O2W 138.2(5) . . ?
O2 O10 O2W 70.1(2) . . ?
C47 O11 Cd2 107.8(5) . . ?
C47 O11 O6 119.6(6) . . ?
Cd2 O11 O6 82.0(2) . . ?
C47 O12 O4 162.8(6) . . ?
C49 O13 Cd4 86.4(6) . . ?
C49 O13 O8 147.3(7) . . ?
Cd4 O13 O8 88.1(3) . . ?
C49 O14 Cd4 97.0(6) . . ?
Cd3 O1W O2W 121.8(3) . 2_545 ?
Cd3 O1W O2 81.3(2) . . ?
O2W O1W O2 134.9(3) 2_545 . ?
O10 O2W O15 112.1(3) . . ?
O10 O2W O2 52.62(19) . . ?
O15 O2W O2 68.5(2) . . ?
C5 N1 C1 118.6(7) . . ?
C5 N1 Cd1 118.0(5) . . ?
C1 N1 Cd1 123.2(5) . . ?
C11 N2 C7 117.4(7) . . ?
C11 N2 Cd2 123.5(5) . . ?
C7 N2 Cd2 118.6(5) . . ?
C16 N3 C12 119.6(7) . . ?
C16 N3 Cd1 119.3(5) . . ?
C12 N3 Cd1 120.0(5) . . ?
C18 N4 C22 119.9(7) . . ?
C18 N4 Cd2 115.5(5) . . ?
C22 N4 Cd2 124.4(6) . . ?
C27 N5 C23 118.8(8) . . ?
C27 N5 Cd3 118.4(5) . . ?
C23 N5 Cd3 122.8(6) . . ?
C33 N6 C29 118.4(7) . . ?
C33 N6 Cd4 120.9(6) . . ?
C29 N6 Cd4 120.1(5) . . ?
C38 N7 C34 116.1(7) . . ?
C38 N7 Cd3 116.4(5) . . ?
C34 N7 Cd3 126.3(5) . . ?
C40 N8 C44 119.6(8) . . ?
C40 N8 Cd4 119.0(6) . . ?
C44 N8 Cd4 121.4(6) . . ?
N1 C1 C2 122.1(8) . . ?
C1 C2 C3 119.1(8) . . ?
C2 C3 C4 119.0(8) . . ?
C3 C4 C5 118.0(8) . . ?
N1 C5 C4 123.0(7) . . ?
N1 C5 C6 116.4(6) . . ?
C4 C5 C6 120.5(7) . . ?
O1 C6 O2 111.3(6) . . ?
O1 C6 C7 112.7(6) . . ?
O2 C6 C7 105.5(6) . . ?
O1 C6 C5 109.4(6) . . ?
O2 C6 C5 108.0(6) . . ?
C7 C6 C5 109.8(6) . . ?
C8 C7 N2 121.7(6) . . ?
C8 C7 C6 124.0(6) . . ?
N2 C7 C6 114.2(6) . . ?
C7 C8 C9 119.4(7) . . ?
C10 C9 C8 119.9(8) . . ?
C9 C10 C11 117.3(8) . . ?
N2 C11 C10 124.2(8) . . ?
N3 C12 C13 122.3(8) . . ?
C12 C13 C14 117.5(9) . . ?
C15 C14 C13 118.8(8) . . ?
C16 C15 C14 119.6(8) . . ?
N3 C16 C15 122.0(7) . . ?
N3 C16 C17 115.5(6) . . ?
C15 C16 C17 122.5(7) . . ?
O3 C17 O4 111.8(6) . . ?
O3 C17 C16 111.9(5) . . ?
O4 C17 C16 107.3(6) . . ?
O3 C17 C18 108.5(6) . . ?
O4 C17 C18 108.2(5) . . ?
C16 C17 C18 109.1(6) . . ?
N4 C18 C19 121.1(8) . . ?
N4 C18 C17 118.9(7) . . ?
C19 C18 C17 119.9(8) . . ?
C18 C19 C20 117.2(10) . . ?
C21 C20 C19 121.1(10) . . ?
C20 C21 C22 117.8(9) . . ?
N4 C22 C21 122.6(9) . . ?
N5 C23 C24 122.0(8) . . ?
C25 C24 C23 119.4(9) . . ?
C24 C25 C26 119.2(9) . . ?
C27 C26 C25 118.4(8) . . ?
N5 C27 C26 122.0(7) . . ?
N5 C27 C28 115.8(8) . . ?
C26 C27 C28 122.2(7) . . ?
O5 C28 O6 111.8(6) . . ?
O5 C28 C27 112.4(6) . . ?
O6 C28 C27 103.8(6) . . ?
O5 C28 C29 108.9(6) . . ?
O6 C28 C29 108.3(6) . . ?
C27 C28 C29 111.5(7) . . ?
C30 C29 N6 123.2(8) . . ?
C30 C29 C28 120.4(9) . . ?
N6 C29 C28 116.3(6) . . ?
C29 C30 C31 118.9(10) . . ?
C32 C31 C30 118.8(8) . . ?
C31 C32 C33 120.1(9) . . ?
N6 C33 C32 120.0(10) . . ?
N7 C34 C35 123.2(9) . . ?
C36 C35 C34 119.8(9) . . ?
C35 C36 C37 118.4(9) . . ?
C38 C37 C36 118.4(9) . . ?
N7 C38 C37 124.1(8) . . ?
N7 C38 C39 113.8(6) . . ?
C37 C38 C39 122.1(7) . . ?
O7 C39 O8 111.6(6) . . ?
O7 C39 C40 109.6(6) . . ?
O8 C39 C40 108.1(6) . . ?
O7 C39 C38 109.8(6) . . ?
O8 C39 C38 106.4(6) . . ?
C40 C39 C38 111.2(6) . . ?
N8 C40 C41 123.5(9) . . ?
N8 C40 C39 116.3(7) . . ?
C41 C40 C39 120.2(8) . . ?
C40 C41 C42 114.2(9) . . ?
C43 C42 C41 123.4(10) . . ?
C42 C43 C44 116.0(12) . . ?
N8 C44 C43 123.3(10) . . ?
O10 C45 O9 123.7(7) . . ?
O10 C45 C46 118.4(8) . . ?
O9 C45 C46 117.8(8) . . ?
O12 C47 O11 123.4(8) . . ?
O12 C47 C48 120.9(8) . . ?
O11 C47 C48 115.7(8) . . ?
O14 C49 O13 124.9(9) . . ?
O14 C49 C50 120.1(9) . . ?
O13 C49 C50 115.0(9) . . ?
O17 Cl1 O15 113.7(7) . . ?
O17 Cl1 O18 116.0(8) . . ?
O15 Cl1 O18 111.7(6) . . ?
O17 Cl1 O16 104.4(9) . . ?
O15 Cl1 O16 104.9(8) . . ?
O18 Cl1 O16 104.7(7) . . ?
Cl1 O15 O2W 151.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.187(6) . ?
Cd1 O7 2.243(5) . ?
Cd1 O1 2.306(5) . ?
Cd1 N3 2.316(6) . ?
Cd1 N1 2.337(6) . ?
Cd1 O3 2.404(5) . ?
Cd2 O5 2.263(5) . ?
Cd2 O3 2.276(5) . ?
Cd2 O11 2.283(6) . ?
Cd2 N4 2.311(7) . ?
Cd2 N2 2.318(7) . ?
Cd2 O1 2.391(4) . ?
Cd3 N5 2.258(7) . ?
Cd3 O1 2.266(5) . ?
Cd3 O5 2.286(4) . ?
Cd3 O7 2.303(5) . ?
Cd3 O1W 2.308(6) . ?
Cd3 N7 2.320(6) . ?
Cd4 O3 2.254(5) . ?
Cd4 N6 2.283(7) . ?
Cd4 N8 2.350(7) . ?
Cd4 O7 2.356(5) . ?
Cd4 O14 2.374(8) . ?
Cd4 O5 2.433(5) . ?
Cd4 O13 2.569(8) . ?
O1 C6 1.365(9) . ?
O2 C6 1.425(8) . ?
O2 O10 2.642(8) . ?
O2 O1W 2.820(9) . ?
O2 O2W 3.127(7) . ?
O3 C17 1.385(8) . ?
O4 C17 1.411(9) . ?
O4 O12 2.752(9) . ?
O5 C28 1.381(9) . ?
O6 C28 1.432(9) . ?
O6 O11 2.822(8) . ?
O7 C39 1.381(8) . ?
O8 C39 1.388(9) . ?
O8 O13 2.685(9) . ?
O9 C45 1.270(10) . ?
O10 C45 1.230(10) . ?
O10 O2W 2.795(9) . ?
O11 C47 1.258(10) . ?
O12 C47 1.231(11) . ?
O13 C49 1.247(11) . ?
O14 C49 1.191(11) . ?
O1W O2W 2.674(9) 2_545 ?
O2W O15 3.028(12) . ?
N1 C5 1.304(10) . ?
N1 C1 1.345(11) . ?
N2 C11 1.323(10) . ?
N2 C7 1.356(9) . ?
N3 C16 1.327(9) . ?
N3 C12 1.344(10) . ?
N4 C18 1.302(10) . ?
N4 C22 1.339(11) . ?
N5 C27 1.322(10) . ?
N5 C23 1.347(11) . ?
N6 C33 1.321(11) . ?
N6 C29 1.375(12) . ?
N7 C38 1.335(9) . ?
N7 C34 1.344(11) . ?
N8 C40 1.281(10) . ?
N8 C44 1.319(13) . ?
C1 C2 1.370(12) . ?
C2 C3 1.370(13) . ?
C3 C4 1.380(13) . ?
C4 C5 1.391(11) . ?
C5 C6 1.560(11) . ?
C6 C7 1.527(10) . ?
C7 C8 1.344(11) . ?
C8 C9 1.390(11) . ?
C9 C10 1.349(12) . ?
C10 C11 1.376(13) . ?
C12 C13 1.380(12) . ?
C13 C14 1.401(13) . ?
C14 C15 1.392(12) . ?
C15 C16 1.354(11) . ?
C16 C17 1.514(11) . ?
C17 C18 1.560(11) . ?
C18 C19 1.390(12) . ?
C19 C20 1.394(15) . ?
C20 C21 1.336(16) . ?
C21 C22 1.357(13) . ?
C23 C24 1.364(14) . ?
C24 C25 1.350(13) . ?
C25 C26 1.393(12) . ?
C26 C27 1.376(13) . ?
C27 C28 1.537(11) . ?
C28 C29 1.540(11) . ?
C29 C30 1.355(11) . ?
C30 C31 1.378(13) . ?
C31 C32 1.365(16) . ?
C32 C33 1.425(14) . ?
C34 C35 1.352(12) . ?
C35 C36 1.341(15) . ?
C36 C37 1.398(14) . ?
C37 C38 1.337(11) . ?
C38 C39 1.542(10) . ?
C39 C40 1.531(12) . ?
C40 C41 1.387(12) . ?
C41 C42 1.440(17) . ?
C42 C43 1.290(16) . ?
C43 C44 1.405(15) . ?
C45 C46 1.504(11) . ?
C47 C48 1.498(11) . ?
C49 C50 1.520(13) . ?
Cl1 O17 1.309(12) . ?
Cl1 O15 1.366(9) . ?
Cl1 O18 1.377(9) . ?
Cl1 O16 1.429(14) . ?
