#------------------------------------------------------------------------------
#$Date: 2018-05-23 00:41:20 +0300 (Wed, 23 May 2018) $
#$Revision: 207926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/35/4033580.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_4033580
loop_
_publ_author_name
'Illán-Cabeza, Nuria A'
'Jiménez-Pulido, Sonia B'
'Martínez-Martos, José M'
'Ramírez-Expósito, María J'
'Moreno-Carretero, Miguel N'
_publ_section_title
;
 New 2,6-bis-[uracil-imino] ethylpyridine complexes containing the CdN(6)
 core: Synthesis, crystal structures, luminescent properties and
 antiproliferative activity against C6 glioma cells.
;
_journal_issue                   8
_journal_name_full               'Journal of inorganic biochemistry'
_journal_page_first              1176
_journal_page_last               1184
_journal_paper_doi               10.1016/j.jinorgbio.2009.06.007
_journal_volume                  103
_journal_year                    2009
_chemical_formula_moiety         'C42 H50 Cd N18 O8, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C45 H62 Cd2 Cl4 N18 O11'
_chemical_formula_weight         1397.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 113.835(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.247(4)
_cell_length_b                   10.2318(8)
_cell_length_c                   26.386(5)
_cell_measurement_temperature    120(2)
_cell_volume                     5740.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD images, thick slices'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            90350
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.10, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+21.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                11229
_reflns_number_total             13115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CdDAPDAAU-CdCl4.cif
_cod_data_source_block           import
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        5740.9(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O4E O 0.04428(12) 0.4572(3) 0.22547(13) 0.0353(7) Uani 1 1 d . . .
N5E N 0.13454(13) 0.6532(3) 0.22825(12) 0.0212(6) Uani 1 1 d . . .
N6E N 0.15599(16) 0.8426(3) 0.30669(14) 0.0268(7) Uani 1 1 d . . .
N3E N 0.03376(14) 0.5509(3) 0.30013(15) 0.0300(7) Uani 1 1 d . . .
N1E N 0.08599(14) 0.7453(3) 0.33942(13) 0.0248(6) Uani 1 1 d . . .
C5E C 0.09787(16) 0.6555(3) 0.25998(15) 0.0230(7) Uani 1 1 d . . .
C6E C 0.11382(16) 0.7480(3) 0.30194(15) 0.0224(7) Uani 1 1 d . . .
C1E C 0.0936(2) 0.8550(4) 0.37764(17) 0.0306(8) Uani 1 1 d . . .
H12E H 0.0707 0.8360 0.4009 0.046 Uiso 1 1 calc R . .
H11E H 0.0767 0.9349 0.3563 0.046 Uiso 1 1 calc R . .
H13E H 0.1383 0.8673 0.4012 0.046 Uiso 1 1 calc R . .
C4E C 0.05701(16) 0.5487(4) 0.25809(17) 0.0281(8) Uani 1 1 d . . .
C2E C 0.04640(17) 0.6441(4) 0.34021(17) 0.0289(8) Uani 1 1 d . . .
O2E O 0.02370(13) 0.6398(3) 0.37495(13) 0.0383(7) Uani 1 1 d . . .
C3E C -0.00661(19) 0.4416(4) 0.3016(2) 0.0432(11) Uani 1 1 d . . .
H33E H -0.0124 0.3812 0.2711 0.065 Uiso 1 1 calc R . .
H32E H -0.0476 0.4753 0.2978 0.065 Uiso 1 1 calc R . .
H31E H 0.0132 0.3953 0.3370 0.065 Uiso 1 1 calc R . .
O1M O 0.43415(15) 0.7683(3) 0.13252(13) 0.0373(7) Uani 1 1 d . . .
C1M C 0.4902(2) 0.7330(6) 0.1786(2) 0.0476(12) Uani 1 1 d . . .
H13M H 0.5260 0.7382 0.1680 0.071 Uiso 1 1 calc R . .
H11M H 0.4862 0.6435 0.1900 0.071 Uiso 1 1 calc R . .
H12M H 0.4969 0.7931 0.2094 0.071 Uiso 1 1 calc R . .
O2M O 0.2815(3) 0.2272(5) 0.1526(2) 0.0939(17) Uani 1 1 d . . .
H2M H 0.2801 0.2480 0.1213 0.141 Uiso 1 1 calc R . .
C2M C 0.2213(4) 0.2575(6) 0.1552(4) 0.112(4) Uani 1 1 d . . .
H22M H 0.2285 0.2829 0.1931 0.167 Uiso 1 1 calc R . .
H21M H 0.1941 0.1802 0.1444 0.167 Uiso 1 1 calc R . .
H23M H 0.2011 0.3297 0.1298 0.167 Uiso 1 1 calc R . .
O3M O 0.0223(3) 0.7474(8) -0.0223(2) 0.124(2) Uani 1 1 d . . .
H3M H 0.0226 0.7854 -0.0504 0.187 Uiso 1 1 calc R . .
C3M C -0.0421(4) 0.6747(8) -0.0380(4) 0.139(5) Uani 1 1 d . . .
H31M H -0.0345 0.5813 -0.0299 0.209 Uiso 1 1 calc R . .
H33M H -0.0681 0.6866 -0.0776 0.209 Uiso 1 1 calc R . .
H32M H -0.0641 0.7108 -0.0163 0.209 Uiso 1 1 calc R . .
H5D H 0.2762(19) 0.567(4) 0.0941(17) 0.022(10) Uiso 1 1 d . . .
H62C H 0.3658(17) 0.816(4) 0.2126(17) 0.013(9) Uiso 1 1 d . . .
H61B H 0.1834(17) 0.497(4) 0.4578(16) 0.007(9) Uiso 1 1 d . . .
H3A H 0.4108(19) 0.673(4) 0.4795(18) 0.027(11) Uiso 1 1 d . . .
H5A H 0.4364(18) 0.958(4) 0.3840(16) 0.020(10) Uiso 1 1 d . . .
H62E H 0.163(2) 0.862(4) 0.2790(19) 0.027(11) Uiso 1 1 d . . .
H61C H 0.365(2) 0.844(5) 0.159(2) 0.042(14) Uiso 1 1 d . . .
H3D H 0.095(2) 0.644(4) 0.0632(18) 0.032(11) Uiso 1 1 d . . .
H62B H 0.2111(19) 0.592(4) 0.4367(16) 0.019(10) Uiso 1 1 d . . .
H61F H 0.3459(18) 0.299(4) 0.3576(17) 0.019(10) Uiso 1 1 d . . .
H4A H 0.473(2) 0.854(4) 0.4684(17) 0.026(10) Uiso 1 1 d . . .
H62F H 0.311(2) 0.367(4) 0.303(2) 0.033(12) Uiso 1 1 d . . .
H61E H 0.169(2) 0.891(5) 0.334(2) 0.038(13) Uiso 1 1 d . . .
H4D H 0.173(2) 0.618(5) 0.030(2) 0.052(15) Uiso 1 1 d . . .
H1M H 0.423(3) 0.714(6) 0.107(2) 0.058(18) Uiso 1 1 d . . .
Cd1 Cd 0.245230(10) 0.64315(2) 0.276186(9) 0.01513(6) Uani 1 1 d . . .
Cd2 Cd 0.316653(12) 1.03027(2) 0.486936(10) 0.02173(7) Uani 1 1 d . . .
Cl1 Cl 0.42519(4) 0.97528(9) 0.55374(4) 0.0312(2) Uani 1 1 d . . .
Cl2 Cl 0.30031(5) 1.11962(10) 0.39525(4) 0.0379(2) Uani 1 1 d . . .
Cl4 Cl 0.25831(4) 0.82080(9) 0.47153(4) 0.0315(2) Uani 1 1 d . . .
Cl3 Cl 0.27586(5) 1.19416(10) 0.53263(5) 0.0384(2) Uani 1 1 d . . .
O4C O 0.15738(11) 0.9252(2) 0.20162(10) 0.0225(5) Uani 1 1 d . . .
N6F N 0.34648(14) 0.3489(3) 0.33260(13) 0.0205(6) Uani 1 1 d . . .
O4B O 0.21218(11) 0.3954(2) 0.27170(9) 0.0201(5) Uani 1 1 d . . .
O2B O 0.09266(14) 0.1520(3) 0.33737(13) 0.0370(7) Uani 1 1 d . . .
C3B C 0.1309(2) 0.1941(4) 0.25326(17) 0.0320(9) Uani 1 1 d . . .
H31B H 0.1510 0.2264 0.2294 0.048 Uiso 1 1 calc R . .
H32B H 0.0851 0.1983 0.2332 0.048 Uiso 1 1 calc R . .
H33B H 0.1436 0.1033 0.2638 0.048 Uiso 1 1 calc R . .
N5C N 0.28266(13) 0.8519(3) 0.25278(11) 0.0167(5) Uani 1 1 d . . .
N5B N 0.25241(12) 0.5558(3) 0.36066(11) 0.0156(5) Uani 1 1 d . . .
N3C N 0.16252(13) 0.9542(3) 0.11766(12) 0.0199(6) Uani 1 1 d . . .
O2C O 0.16879(12) 0.9896(3) 0.03484(10) 0.0286(6) Uani 1 1 d . . .
O4F O 0.43646(11) 0.7117(2) 0.28081(10) 0.0248(5) Uani 1 1 d . . .
N6C N 0.34914(14) 0.8541(3) 0.18129(13) 0.0225(6) Uani 1 1 d . . .
C2C C 0.19536(16) 0.9603(3) 0.08442(14) 0.0200(6) Uani 1 1 d . . .
N6B N 0.18789(14) 0.5220(3) 0.43431(12) 0.0206(6) Uani 1 1 d . . .
N1C N 0.25897(13) 0.9328(3) 0.10882(11) 0.0191(6) Uani 1 1 d . . .
N1A N 0.32517(12) 0.7450(3) 0.35252(11) 0.0169(5) Uani 1 1 d . . .
N1B N 0.14299(13) 0.3302(3) 0.38733(12) 0.0192(6) Uani 1 1 d . . .
O2F O 0.54292(13) 0.5055(3) 0.44644(11) 0.0357(7) Uani 1 1 d . . .
C6B C 0.18198(14) 0.4366(3) 0.39403(13) 0.0167(6) Uani 1 1 d . . .
C4B C 0.19237(14) 0.3766(3) 0.30854(13) 0.0177(6) Uani 1 1 d . . .
N3F N 0.49182(14) 0.6037(3) 0.36235(12) 0.0244(6) Uani 1 1 d . . .
C22A C 0.32710(15) 0.4902(3) 0.45489(13) 0.0212(7) Uani 1 1 d . . .
H22A H 0.2960 0.4219 0.4512 0.032 Uiso 1 1 calc R . .
H23A H 0.3336 0.5440 0.4875 0.032 Uiso 1 1 calc R . .
H21A H 0.3670 0.4496 0.4592 0.032 Uiso 1 1 calc R . .
N1F N 0.44731(13) 0.4250(3) 0.38986(12) 0.0222(6) Uani 1 1 d . . .
C2B C 0.12720(16) 0.2459(3) 0.34259(15) 0.0221(7) Uani 1 1 d . . .
N5F N 0.32994(12) 0.5465(3) 0.25728(11) 0.0163(5) Uani 1 1 d . . .
C6A C 0.35779(15) 0.8460(3) 0.34584(13) 0.0175(6) Uani 1 1 d . . .
C3A C 0.39933(15) 0.7215(4) 0.44649(13) 0.0205(7) Uani 1 1 d . . .
C2F C 0.49699(17) 0.5119(4) 0.40216(15) 0.0254(7) Uani 1 1 d . . .
C4C C 0.19049(16) 0.9258(3) 0.17449(14) 0.0182(6) Uani 1 1 d . . .
C6C C 0.28925(16) 0.8943(3) 0.16382(13) 0.0182(6) Uani 1 1 d . . .
C5D C 0.24557(19) 0.5812(4) 0.10664(14) 0.0258(7) Uani 1 1 d . . .
C5C C 0.25606(15) 0.8983(3) 0.19712(13) 0.0170(6) Uani 1 1 d . . .
C6D C 0.25956(16) 0.5753(3) 0.16341(13) 0.0190(6) Uani 1 1 d . . .
C6F C 0.39321(15) 0.4335(3) 0.34134(13) 0.0186(6) Uani 1 1 d . . .
C21A C 0.30372(15) 0.5742(3) 0.40419(13) 0.0165(6) Uani 1 1 d . . .
C5F C 0.38980(15) 0.5266(3) 0.30216(13) 0.0187(6) Uani 1 1 d . . .
C61D C 0.32407(16) 0.5427(3) 0.20644(13) 0.0183(6) Uani 1 1 d . . .
C2A C 0.34433(15) 0.6844(3) 0.40140(13) 0.0163(6) Uani 1 1 d . . .
N3B N 0.15044(13) 0.2756(3) 0.30352(12) 0.0204(6) Uani 1 1 d . . .
C61A C 0.33126(15) 0.9074(3) 0.28944(13) 0.0178(6) Uani 1 1 d . . .
C4A C 0.43439(16) 0.8244(4) 0.43906(15) 0.0243(7) Uani 1 1 d . . .
C5A C 0.41355(16) 0.8879(3) 0.38835(15) 0.0219(7) Uani 1 1 d . . .
C5B C 0.21055(14) 0.4532(3) 0.35747(13) 0.0156(6) Uani 1 1 d . . .
C21D C 0.11019(16) 0.6359(3) 0.17518(15) 0.0223(7) Uani 1 1 d . . .
N1D N 0.21550(13) 0.5968(3) 0.18288(11) 0.0178(5) Uani 1 1 d . . .
C62D C 0.37386(17) 0.5043(4) 0.18699(15) 0.0276(8) Uani 1 1 d . . .
H63D H 0.4129 0.4846 0.2191 0.041 Uiso 1 1 calc R . .
H62D H 0.3812 0.5765 0.1659 0.041 Uiso 1 1 calc R . .
H61D H 0.3601 0.4268 0.1633 0.041 Uiso 1 1 calc R . .
C3C C 0.09475(18) 0.9833(4) 0.09224(17) 0.0324(9) Uani 1 1 d . . .
H31C H 0.0775 0.9775 0.1205 0.049 Uiso 1 1 calc R . .
H32C H 0.0734 0.9200 0.0627 0.049 Uiso 1 1 calc R . .
H33C H 0.0883 1.0717 0.0767 0.049 Uiso 1 1 calc R . .
C3D C 0.13801(18) 0.6264(4) 0.09083(15) 0.0282(8) Uani 1 1 d . . .
C1B C 0.11768(18) 0.3034(4) 0.42933(16) 0.0304(8) Uani 1 1 d . . .
H11B H 0.1329 0.3700 0.4585 0.046 Uiso 1 1 calc R . .
H12B H 0.1317 0.2170 0.4456 0.046 Uiso 1 1 calc R . .
H13B H 0.0716 0.3054 0.4118 0.046 Uiso 1 1 calc R . .
C4F C 0.43867(15) 0.6196(3) 0.31203(14) 0.0212(7) Uani 1 1 d . . .
C1F C 0.45717(18) 0.3213(4) 0.43087(16) 0.0299(8) Uani 1 1 d . . .
H11F H 0.4199 0.2650 0.4189 0.045 Uiso 1 1 calc R . .
H12F H 0.4644 0.3604 0.4668 0.045 Uiso 1 1 calc R . .
H13F H 0.4939 0.2691 0.4343 0.045 Uiso 1 1 calc R . .
C2D C 0.15545(16) 0.6192(3) 0.14832(14) 0.0217(7) Uani 1 1 d . . .
C4D C 0.1839(2) 0.6091(4) 0.07059(16) 0.0314(8) Uani 1 1 d . . .
C3F C 0.54436(18) 0.6965(4) 0.37431(18) 0.0351(9) Uani 1 1 d . . .
H31F H 0.5783 0.6746 0.4100 0.053 Uiso 1 1 calc R . .
H33F H 0.5296 0.7855 0.3758 0.053 Uiso 1 1 calc R . .
H32F H 0.5601 0.6909 0.3451 0.053 Uiso 1 1 calc R . .
C62A C 0.36222(18) 1.0284(4) 0.28096(15) 0.0266(8) Uani 1 1 d . . .
H61A H 0.3408 1.0574 0.2424 0.040 Uiso 1 1 calc R . .
H62A H 0.4064 1.0099 0.2891 0.040 Uiso 1 1 calc R . .
H63A H 0.3597 1.0972 0.3058 0.040 Uiso 1 1 calc R . .
C1C C 0.29517(17) 0.9502(4) 0.07452(15) 0.0251(7) Uani 1 1 d . . .
H11C H 0.2667 0.9763 0.0370 0.038 Uiso 1 1 calc R . .
H13C H 0.3158 0.8678 0.0729 0.038 Uiso 1 1 calc R . .
H12C H 0.3271 1.0182 0.0908 0.038 Uiso 1 1 calc R . .
C22D C 0.04087(17) 0.6348(4) 0.13880(17) 0.0327(9) Uani 1 1 d . . .
H23D H 0.0170 0.6468 0.1617 0.049 Uiso 1 1 calc R . .
H21D H 0.0294 0.5510 0.1193 0.049 Uiso 1 1 calc R . .
H22D H 0.0311 0.7059 0.1117 0.049 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'
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
C21D N5E C5E 122.6(3) . .
C21D N5E Cd1 118.6(2) . .
C5E N5E Cd1 118.0(2) . .
C6E N6E H62E 119(3) . .
C6E N6E H61E 121(3) . .
H62E N6E H61E 119(4) . .
C2E N3E C4E 126.0(3) . .
C2E N3E C3E 116.8(4) . .
C4E N3E C3E 117.3(4) . .
C6E N1E C2E 121.9(3) . .
C6E N1E C1E 121.0(3) . .
C2E N1E C1E 117.0(3) . .
C6E C5E N5E 117.0(3) . .
C6E C5E C4E 120.4(3) . .
N5E C5E C4E 120.9(3) . .
N6E C6E N1E 118.7(3) . .
N6E C6E C5E 120.9(3) . .
N1E C6E C5E 120.4(3) . .
N1E C1E H12E 109.5 . .
N1E C1E H11E 109.5 . .
H12E C1E H11E 109.5 . .
N1E C1E H13E 109.5 . .
H12E C1E H13E 109.5 . .
H11E C1E H13E 109.5 . .
O4E C4E N3E 120.2(3) . .
O4E C4E C5E 125.1(4) . .
N3E C4E C5E 114.6(3) . .
O2E C2E N3E 122.0(4) . .
O2E C2E N1E 121.6(4) . .
N3E C2E N1E 116.4(3) . .
N3E C3E H33E 109.5 . .
N3E C3E H32E 109.5 . .
H33E C3E H32E 109.5 . .
N3E C3E H31E 109.5 . .
H33E C3E H31E 109.5 . .
H32E C3E H31E 109.5 . .
C1M O1M H1M 113(4) . .
O1M C1M H13M 109.5 . .
O1M C1M H11M 109.5 . .
H13M C1M H11M 109.5 . .
O1M C1M H12M 109.5 . .
H13M C1M H12M 109.5 . .
H11M C1M H12M 109.5 . .
C2M O2M H2M 109.5 . .
O2M C2M H22M 109.5 . .
O2M C2M H21M 109.5 . .
H22M C2M H21M 109.5 . .
O2M C2M H23M 109.5 . .
H22M C2M H23M 109.5 . .
H21M C2M H23M 109.5 . .
C3M O3M H3M 109.5 . .
O3M C3M H31M 109.5 . .
O3M C3M H33M 109.5 . .
H31M C3M H33M 109.5 . .
O3M C3M H32M 109.5 . .
H31M C3M H32M 109.5 . .
H33M C3M H32M 109.5 . .
N1D Cd1 N5B 143.81(9) . .
N1D Cd1 N1A 142.15(9) . .
N5B Cd1 N1A 68.12(9) . .
N1D Cd1 N5E 69.45(10) . .
N5B Cd1 N5E 99.76(10) . .
N1A Cd1 N5E 138.39(10) . .
N1D Cd1 N5F 67.51(9) . .
N5B Cd1 N5F 106.71(9) . .
N1A Cd1 N5F 86.05(9) . .
N5E Cd1 N5F 134.81(10) . .
N1D Cd1 N5C 84.01(9) . .
N5B Cd1 N5C 131.96(9) . .
N1A Cd1 N5C 66.29(9) . .
N5E Cd1 N5C 104.12(9) . .
N5F Cd1 N5C 84.56(9) . .
N1D Cd1 O4B 78.44(8) . .
N5B Cd1 O4B 65.42(8) . .
N1A Cd1 O4B 125.22(8) . .
N5E Cd1 O4B 77.58(9) . .
N5F Cd1 O4B 81.02(8) . .
N5C Cd1 O4B 160.54(8) . .
Cl2 Cd2 Cl3 106.83(4) . .
Cl2 Cd2 Cl4 107.57(4) . .
Cl3 Cd2 Cl4 112.01(4) . .
Cl2 Cd2 Cl1 119.26(4) . .
Cl3 Cd2 Cl1 106.74(4) . .
Cl4 Cd2 Cl1 104.51(4) . .
C6F N6F H61F 122(3) . .
C6F N6F H62F 114(3) . .
H61F N6F H62F 121(4) . .
C4B O4B Cd1 107.8(2) . .
N3B C3B H31B 109.5 . .
N3B C3B H32B 109.5 . .
H31B C3B H32B 109.5 . .
N3B C3B H33B 109.5 . .
H31B C3B H33B 109.5 . .
H32B C3B H33B 109.5 . .
C61A N5C C5C 120.9(3) . .
C61A N5C Cd1 118.9(2) . .
C5C N5C Cd1 119.6(2) . .
C21A N5B C5B 121.8(3) . .
C21A N5B Cd1 118.4(2) . .
C5B N5B Cd1 116.39(19) . .
C2C N3C C4C 123.6(3) . .
C2C N3C C3C 117.9(3) . .
C4C N3C C3C 118.5(3) . .
C6C N6C H62C 118(2) . .
C6C N6C H61C 120(4) . .
H62C N6C H61C 118(4) . .
O2C C2C N3C 121.0(3) . .
O2C C2C N1C 121.7(3) . .
N3C C2C N1C 117.3(3) . .
C6B N6B H61B 117(3) . .
C6B N6B H62B 117(3) . .
H61B N6B H62B 122(4) . .
C2C N1C C6C 122.6(3) . .
C2C N1C C1C 117.3(3) . .
C6C N1C C1C 120.1(3) . .
C6A N1A C2A 120.1(3) . .
C6A N1A Cd1 121.5(2) . .
C2A N1A Cd1 117.4(2) . .
C6B N1B C2B 122.2(3) . .
C6B N1B C1B 119.4(3) . .
C2B N1B C1B 118.4(3) . .
N6B C6B N1B 117.9(3) . .
N6B C6B C5B 123.3(3) . .
N1B C6B C5B 118.8(3) . .
O4B C4B N3B 120.4(3) . .
O4B C4B C5B 123.8(3) . .
N3B C4B C5B 115.9(3) . .
C2F N3F C4F 124.8(3) . .
C2F N3F C3F 117.7(3) . .
C4F N3F C3F 117.5(3) . .
C21A C22A H22A 109.5 . .
C21A C22A H23A 109.5 . .
H22A C22A H23A 109.5 . .
C21A C22A H21A 109.5 . .
H22A C22A H21A 109.5 . .
H23A C22A H21A 109.5 . .
C2F N1F C6F 122.2(3) . .
C2F N1F C1F 115.1(3) . .
C6F N1F C1F 122.7(3) . .
O2B C2B N3B 121.8(3) . .
O2B C2B N1B 121.3(3) . .
N3B C2B N1B 116.8(3) . .
C61D N5F C5F 120.9(3) . .
C61D N5F Cd1 118.1(2) . .
C5F N5F Cd1 119.1(2) . .
N1A C6A C5A 121.6(3) . .
N1A C6A C61A 115.3(3) . .
C5A C6A C61A 123.1(3) . .
C4A C3A C2A 118.0(3) . .
C4A C3A H3A 125(3) . .
C2A C3A H3A 117(3) . .
O2F C2F N3F 122.6(4) . .
O2F C2F N1F 120.7(3) . .
N3F C2F N1F 116.7(3) . .
O4C C4C N3C 119.2(3) . .
O4C C4C C5C 124.3(3) . .
N3C C4C C5C 116.4(3) . .
N6C C6C C5C 123.9(3) . .
N6C C6C N1C 117.6(3) . .
C5C C6C N1C 118.5(3) . .
C4D C5D C6D 118.0(4) . .
C4D C5D H5D 122(3) . .
C6D C5D H5D 120(3) . .
C6C C5C C4C 121.1(3) . .
C6C C5C N5C 121.5(3) . .
C4C C5C N5C 116.4(3) . .
N1D C6D C5D 121.4(3) . .
N1D C6D C61D 115.5(3) . .
C5D C6D C61D 123.1(3) . .
N6F C6F C5F 121.3(3) . .
N6F C6F N1F 119.3(3) . .
C5F C6F N1F 119.3(3) . .
N5B C21A C2A 116.2(3) . .
N5B C21A C22A 125.7(3) . .
C2A C21A C22A 118.1(3) . .
C6F C5F C4F 121.5(3) . .
C6F C5F N5F 117.3(3) . .
C4F C5F N5F 119.6(3) . .
N5F C61D C62D 126.3(3) . .
N5F C61D C6D 115.5(3) . .
C62D C61D C6D 118.2(3) . .
N1A C2A C3A 121.9(3) . .
N1A C2A C21A 115.4(3) . .
C3A C2A C21A 122.8(3) . .
C2B N3B C4B 124.4(3) . .
C2B N3B C3B 118.5(3) . .
C4B N3B C3B 117.1(3) . .
N5C C61A C62A 125.7(3) . .
N5C C61A C6A 116.5(3) . .
C62A C61A C6A 117.8(3) . .
C5A C4A C3A 119.6(3) . .
C5A C4A H4A 118(2) . .
C3A C4A H4A 122(2) . .
C4A C5A C6A 118.7(3) . .
C4A C5A H5A 119(2) . .
C6A C5A H5A 122(2) . .
C6B C5B N5B 124.2(3) . .
C6B C5B C4B 121.0(3) . .
N5B C5B C4B 114.1(3) . .
N5E C21D C2D 116.4(3) . .
N5E C21D C22D 125.4(3) . .
C2D C21D C22D 118.2(3) . .
C6D N1D C2D 121.0(3) . .
C6D N1D Cd1 119.7(2) . .
C2D N1D Cd1 117.9(2) . .
C61D C62D H63D 109.5 . .
C61D C62D H62D 109.5 . .
H63D C62D H62D 109.5 . .
C61D C62D H61D 109.5 . .
H63D C62D H61D 109.5 . .
H62D C62D H61D 109.5 . .
N3C C3C H31C 109.5 . .
N3C C3C H32C 109.5 . .
H31C C3C H32C 109.5 . .
N3C C3C H33C 109.5 . .
H31C C3C H33C 109.5 . .
H32C C3C H33C 109.5 . .
C4D C3D C2D 118.6(3) . .
C4D C3D H3D 117(3) . .
C2D C3D H3D 125(3) . .
N1B C1B H11B 109.5 . .
N1B C1B H12B 109.5 . .
H11B C1B H12B 109.5 . .
N1B C1B H13B 109.5 . .
H11B C1B H13B 109.5 . .
H12B C1B H13B 109.5 . .
O4F C4F N3F 120.0(3) . .
O4F C4F C5F 124.8(3) . .
N3F C4F C5F 115.2(3) . .
N1F C1F H11F 109.5 . .
N1F C1F H12F 109.5 . .
H11F C1F H12F 109.5 . .
N1F C1F H13F 109.5 . .
H11F C1F H13F 109.5 . .
H12F C1F H13F 109.5 . .
N1D C2D C3D 120.6(3) . .
N1D C2D C21D 115.8(3) . .
C3D C2D C21D 123.6(3) . .
C3D C4D C5D 120.3(3) . .
C3D C4D H4D 120(3) . .
C5D C4D H4D 120(3) . .
N3F C3F H31F 109.5 . .
N3F C3F H33F 109.5 . .
H31F C3F H33F 109.5 . .
N3F C3F H32F 109.5 . .
H31F C3F H32F 109.5 . .
H33F C3F H32F 109.5 . .
C61A C62A H61A 109.5 . .
C61A C62A H62A 109.5 . .
H61A C62A H62A 109.5 . .
C61A C62A H63A 109.5 . .
H61A C62A H63A 109.5 . .
H62A C62A H63A 109.5 . .
N1C C1C H11C 109.5 . .
N1C C1C H13C 109.5 . .
H11C C1C H13C 109.5 . .
N1C C1C H12C 109.5 . .
H11C C1C H12C 109.5 . .
H13C C1C H12C 109.5 . .
C21D C22D H23D 109.5 . .
C21D C22D H21D 109.5 . .
H23D C22D H21D 109.5 . .
C21D C22D H22D 109.5 . .
H23D C22D H22D 109.5 . .
H21D C22D H22D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4E C4E 1.224(5) .
N5E C21D 1.293(5) .
N5E C5E 1.416(5) .
N5E Cd1 2.367(3) .
N6E C6E 1.346(5) .
N6E H62E 0.83(5) .
N6E H61E 0.83(5) .
N3E C2E 1.365(5) .
N3E C4E 1.417(5) .
N3E C3E 1.470(5) .
N1E C6E 1.384(4) .
N1E C2E 1.390(5) .
N1E C1E 1.471(5) .
C5E C6E 1.388(5) .
C5E C4E 1.435(5) .
C1E H12E 0.9800 .
C1E H11E 0.9800 .
C1E H13E 0.9800 .
C2E O2E 1.229(5) .
C3E H33E 0.9800 .
C3E H32E 0.9800 .
C3E H31E 0.9800 .
O1M C1M 1.423(6) .
O1M H1M 0.82(6) .
C1M H13M 0.9800 .
C1M H11M 0.9800 .
C1M H12M 0.9800 .
O2M C2M 1.463(9) .
O2M H2M 0.8400 .
C2M H22M 0.9800 .
C2M H21M 0.9800 .
C2M H23M 0.9800 .
O3M C3M 1.570(11) .
O3M H3M 0.8400 .
C3M H31M 0.9800 .
C3M H33M 0.9800 .
C3M H32M 0.9800 .
Cd1 N1D 2.321(3) .
Cd1 N5B 2.344(3) .
Cd1 N1A 2.359(3) .
Cd1 N5F 2.430(3) .
Cd1 N5C 2.476(3) .
Cd1 O4B 2.637(2) .
Cd2 Cl2 2.4677(11) .
Cd2 Cl3 2.4689(10) .
Cd2 Cl4 2.4789(10) .
Cd2 Cl1 2.4897(11) .
O4C C4C 1.245(4) .
N6F C6F 1.333(4) .
N6F H61F 0.84(4) .
N6F H62F 0.90(5) .
O4B C4B 1.247(4) .
O2B C2B 1.223(4) .
C3B N3B 1.474(4) .
C3B H31B 0.9800 .
C3B H32B 0.9800 .
C3B H33B 0.9800 .
N5C C61A 1.284(4) .
N5C C5C 1.425(4) .
N5B C21A 1.292(4) .
N5B C5B 1.410(4) .
N3C C2C 1.377(4) .
N3C C4C 1.403(4) .
N3C C3C 1.472(4) .
O2C C2C 1.237(4) .
O4F C4F 1.239(4) .
N6C C6C 1.342(4) .
N6C H62C 0.85(4) .
N6C H61C 0.81(5) .
C2C N1C 1.383(4) .
N6B C6B 1.340(4) .
N6B H61B 0.71(4) .
N6B H62B 0.88(4) .
N1C C6C 1.390(4) .
N1C C1C 1.474(4) .
N1A C6A 1.334(4) .
N1A C2A 1.335(4) .
N1B C6B 1.380(4) .
N1B C2B 1.387(4) .
N1B C1B 1.475(4) .
O2F C2F 1.225(4) .
C6B C5B 1.385(4) .
C4B N3B 1.389(4) .
C4B C5B 1.420(4) .
N3F C2F 1.378(5) .
N3F C4F 1.411(4) .
N3F C3F 1.476(5) .
C22A C21A 1.496(4) .
C22A H22A 0.9800 .
C22A H23A 0.9800 .
C22A H21A 0.9800 .
N1F C2F 1.387(5) .
N1F C6F 1.388(4) .
N1F C1F 1.466(5) .
C2B N3B 1.377(4) .
N5F C61D 1.293(4) .
N5F C5F 1.431(4) .
C6A C5A 1.395(5) .
C6A C61A 1.499(4) .
C3A C4A 1.392(5) .
C3A C2A 1.402(4) .
C3A H3A 0.95(4) .
C4C C5C 1.423(5) .
C6C C5C 1.385(4) .
C5D C4D 1.392(6) .
C5D C6D 1.400(5) .
C5D H5D 0.91(4) .
C6D N1D 1.337(4) .
C6D C61D 1.508(5) .
C6F C5F 1.384(5) .
C21A C2A 1.490(4) .
C5F C4F 1.422(5) .
C61D C62D 1.496(5) .
C61A C62A 1.493(4) .
C4A C5A 1.387(5) .
C4A H4A 0.97(4) .
C5A H5A 0.93(4) .
C21D C2D 1.498(5) .
C21D C22D 1.506(5) .
N1D C2D 1.343(4) .
C62D H63D 0.9800 .
C62D H62D 0.9800 .
C62D H61D 0.9800 .
C3C H31C 0.9800 .
C3C H32C 0.9800 .
C3C H33C 0.9800 .
C3D C4D 1.385(6) .
C3D C2D 1.405(5) .
C3D H3D 0.99(4) .
C1B H11B 0.9800 .
C1B H12B 0.9800 .
C1B H13B 0.9800 .
C1F H11F 0.9800 .
C1F H12F 0.9800 .
C1F H13F 0.9800 .
C4D H4D 1.00(5) .
C3F H31F 0.9800 .
C3F H33F 0.9800 .
C3F H32F 0.9800 .
C62A H61A 0.9800 .
C62A H62A 0.9800 .
C62A H63A 0.9800 .
C1C H11C 0.9800 .
C1C H13C 0.9800 .
C1C H12C 0.9800 .
C22D H23D 0.9800 .
C22D H21D 0.9800 .
C22D H22D 0.9800 .
