#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:02:04 +0200 (lun 06 de jul de 2020) $
#$Revision: 253882 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/41/7704158.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_7704158
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Huang, Rui-Xiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Lee, Gene-Hsiang'
'Song, You'
'Lin, Tien-Sung'
'Peng, Shie-Ming'
_publ_section_title
;
 Structures and paramagnetism of five heterometallic pentanuclear metal
 strings containing as many as four different metals:
 NiPtCo₂Pd(tpda)₄Cl₂.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7299
_journal_page_last               7303
_journal_paper_doi               10.1039/d0dt01088j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C63 H50 Cl8 Co4 N20 Pd'
_chemical_formula_weight         1712.95
_chemical_name_systematic        CoPdCo3(tpda)4Cl2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4299(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0796(2)
_cell_length_b                   15.9485(2)
_cell_length_c                   21.4276(3)
_cell_measurement_reflns_used    36217
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.07
_cell_volume                     6510.02(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         14909
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9471
_reflns_number_total             14909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01088j2.cif
_cod_data_source_block           ic15737
_cod_depositor_comments
'Adding full bibliography for 7704154--7704159.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704158
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.733
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
M2 Pd 0.15617(2) 0.20810(2) 0.35641(2) 0.01891(9) Uani 0.8764(17) 1 d . . P A 1
M4 Co 0.38312(2) 0.24738(3) 0.36028(2) 0.02136(15) Uani 0.8764(17) 1 d . . P A
1
M4' Co 0.15617(2) 0.20810(2) 0.35641(2) 0.01891(9) Uani 0.1236(17) 1 d . . P A
2
M2' Pd 0.38312(2) 0.24738(3) 0.36028(2) 0.02136(15) Uani 0.1236(17) 1 d . . P A
2
Co1 Co 0.03547(2) 0.17898(3) 0.35608(2) 0.02503(13) Uani 1 1 d . . . . .
Co3 Co 0.27156(2) 0.22826(3) 0.35704(2) 0.01757(11) Uani 1 1 d . . . . .
Co5 Co 0.49312(2) 0.26611(3) 0.35338(2) 0.02265(12) Uani 1 1 d . . . . .
Cl1 Cl -0.07995(4) 0.15386(6) 0.35602(5) 0.0322(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60976(5) 0.29093(7) 0.34601(5) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.01454(14) 0.18568(19) 0.25165(14) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.13292(14) 0.17611(18) 0.26166(13) 0.0208(7) Uani 1 1 d . . . . .
N3 N 0.25221(14) 0.15939(18) 0.27829(13) 0.0193(7) Uani 1 1 d . . . . .
N4 N 0.37292(14) 0.14859(18) 0.30531(13) 0.0203(7) Uani 1 1 d . . . . .
N5 N 0.49378(14) 0.14373(19) 0.33805(13) 0.0220(7) Uani 1 1 d . . . . .
N6 N 0.08914(14) 0.17474(19) 0.45984(14) 0.0229(7) Uani 1 1 d . . . . .
N7 N 0.18805(14) 0.24250(18) 0.45055(13) 0.0193(6) Uani 1 1 d . . . . .
N8 N 0.28994(13) 0.29777(18) 0.43598(13) 0.0192(6) Uani 1 1 d . . . . .
N9 N 0.38952(14) 0.34446(18) 0.41376(13) 0.0201(7) Uani 1 1 d . . . . .
N10 N 0.47542(14) 0.38682(19) 0.37077(13) 0.0222(7) Uani 1 1 d . . . . .
N11 N 0.03923(14) 0.31470(19) 0.36641(14) 0.0245(7) Uani 1 1 d . . . . .
N12 N 0.13682(13) 0.32812(18) 0.33222(13) 0.0204(7) Uani 1 1 d . . . . .
N13 N 0.24055(13) 0.32931(18) 0.30491(13) 0.0197(7) Uani 1 1 d . . . . .
N14 N 0.34584(14) 0.31652(18) 0.28285(13) 0.0200(7) Uani 1 1 d . . . . .
N15 N 0.44502(14) 0.28047(18) 0.25822(14) 0.0221(7) Uani 1 1 d . . . . .
N16 N 0.06706(14) 0.05157(19) 0.34735(13) 0.0237(7) Uani 1 1 d . . . . .
N17 N 0.18478(14) 0.08923(18) 0.38099(14) 0.0224(7) Uani 1 1 d . . . . .
N18 N 0.30265(14) 0.12821(18) 0.41072(13) 0.0211(7) Uani 1 1 d . . . . .
N19 N 0.41651(14) 0.17765(18) 0.43621(14) 0.0205(7) Uani 1 1 d . . . . .
N20 N 0.52327(14) 0.24076(19) 0.44955(14) 0.0237(7) Uani 1 1 d . . . . .
C1 C -0.05373(18) 0.1938(2) 0.21313(19) 0.0296(9) Uani 1 1 d . . . . .
H1 H -0.0891 0.1930 0.2339 0.035 Uiso 1 1 calc R U . . .
C2 C -0.07410(19) 0.2030(3) 0.14601(19) 0.0350(10) Uani 1 1 d . . . . .
H2 H -0.1224 0.2069 0.1210 0.042 Uiso 1 1 calc R U . . .
C3 C -0.02264(19) 0.2065(2) 0.11534(19) 0.0308(9) Uani 1 1 d . . . . .
H3 H -0.0350 0.2157 0.0693 0.037 Uiso 1 1 calc R U . . .
C4 C 0.04604(19) 0.1966(2) 0.15254(17) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.0816 0.1977 0.1320 0.034 Uiso 1 1 calc R U . . .
C5 C 0.06453(17) 0.1846(2) 0.22106(17) 0.0237(8) Uani 1 1 d . . . . .
C6 C 0.18501(18) 0.1407(2) 0.24099(16) 0.0220(8) Uani 1 1 d . . . . .
C7 C 0.17274(19) 0.0840(2) 0.18870(17) 0.0264(9) Uani 1 1 d . . . . .
H7 H 0.1263 0.0669 0.1650 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22941(19) 0.0534(2) 0.17220(17) 0.0277(9) Uani 1 1 d . . . . .
H8 H 0.2215 0.0168 0.1356 0.033 Uiso 1 1 calc R U . . .
C9 C 0.29682(19) 0.0751(2) 0.20782(17) 0.0264(9) Uani 1 1 d . . . . .
H9 H 0.3353 0.0561 0.1948 0.032 Uiso 1 1 calc R U . . .
C10 C 0.30812(18) 0.1257(2) 0.26367(17) 0.0217(8) Uani 1 1 d . . . . .
C11 C 0.43209(18) 0.1011(2) 0.31417(16) 0.0226(8) Uani 1 1 d . . . . .
C12 C 0.43285(19) 0.0138(2) 0.30535(16) 0.0259(9) Uani 1 1 d . . . . .
H12 H 0.3899 -0.0161 0.2895 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4952(2) -0.0282(2) 0.31942(17) 0.0309(9) Uani 1 1 d . . . . .
H13 H 0.4958 -0.0870 0.3123 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5579(2) 0.0160(3) 0.34429(18) 0.0325(10) Uani 1 1 d . . . . .
H14 H 0.6019 -0.0118 0.3548 0.039 Uiso 1 1 calc R U . . .
C15 C 0.55434(19) 0.1002(2) 0.35317(17) 0.0283(9) Uani 1 1 d . . . . .
H15 H 0.5971 0.1301 0.3711 0.034 Uiso 1 1 calc R U . . .
C16 C 0.05556(18) 0.1348(2) 0.49665(18) 0.0299(9) Uani 1 1 d . . . . .
H16 H 0.0118 0.1091 0.4745 0.036 Uiso 1 1 calc R U . . .
C17 C 0.08027(19) 0.1286(3) 0.56383(19) 0.0329(10) Uani 1 1 d . . . . .
H17 H 0.0543 0.1005 0.5876 0.040 Uiso 1 1 calc R U . . .
C18 C 0.14475(18) 0.1653(2) 0.59569(18) 0.0301(9) Uani 1 1 d . . . . .
H18 H 0.1643 0.1617 0.6422 0.036 Uiso 1 1 calc R U . . .
C19 C 0.18013(18) 0.2065(2) 0.55974(17) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.2235 0.2332 0.5817 0.034 Uiso 1 1 calc R U . . .
C20 C 0.15299(17) 0.2099(2) 0.49072(17) 0.0219(8) Uani 1 1 d . . . . .
C21 C 0.24335(17) 0.2988(2) 0.47172(16) 0.0199(8) Uani 1 1 d . . . . .
C22 C 0.25156(18) 0.3574(2) 0.52163(16) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.2170 0.3624 0.5432 0.028 Uiso 1 1 calc R U . . .
C23 C 0.30976(18) 0.4081(2) 0.53964(17) 0.0267(9) Uani 1 1 d . . . . .
H23 H 0.3165 0.4462 0.5752 0.032 Uiso 1 1 calc R U . . .
C24 C 0.35854(18) 0.4043(2) 0.50668(16) 0.0255(9) Uani 1 1 d . . . . .
H24 H 0.4000 0.4373 0.5207 0.031 Uiso 1 1 calc R U . . .
C25 C 0.34617(17) 0.3510(2) 0.45212(16) 0.0221(8) Uani 1 1 d . . . . .
C26 C 0.42641(17) 0.4098(2) 0.39982(16) 0.0222(8) Uani 1 1 d . . . . .
C27 C 0.41345(18) 0.4951(2) 0.40676(17) 0.0272(9) Uani 1 1 d . . . . .
H27 H 0.3800 0.5112 0.4274 0.033 Uiso 1 1 calc R U . . .
C28 C 0.44872(19) 0.5556(3) 0.38390(19) 0.0338(10) Uani 1 1 d . . . . .
H28 H 0.4404 0.6134 0.3893 0.041 Uiso 1 1 calc R U . . .
C29 C 0.49694(19) 0.5307(3) 0.35265(18) 0.0336(10) Uani 1 1 d . . . . .
H29 H 0.5212 0.5712 0.3355 0.040 Uiso 1 1 calc R U . . .
C30 C 0.50848(18) 0.4473(2) 0.34724(17) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.5413 0.4306 0.3259 0.032 Uiso 1 1 calc R U . . .
C31 C -0.0068(2) 0.3483(3) 0.3935(2) 0.0364(10) Uani 1 1 d . . . . .
H31 H -0.0427 0.3130 0.3989 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0052(2) 0.4304(3) 0.4140(2) 0.0469(12) Uani 1 1 d . . . . .
H32 H -0.0399 0.4514 0.4315 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0482(2) 0.4812(3) 0.4083(2) 0.0430(11) Uani 1 1 d . . . . .
H33 H 0.0524 0.5373 0.4239 0.052 Uiso 1 1 calc R U . . .
C34 C 0.09505(19) 0.4498(2) 0.38003(18) 0.0308(9) Uani 1 1 d . . . . .
H34 H 0.1314 0.4847 0.3752 0.037 Uiso 1 1 calc R U . . .
C35 C 0.09007(17) 0.3665(2) 0.35797(17) 0.0244(8) Uani 1 1 d . . . . .
C36 C 0.17978(17) 0.3699(2) 0.30319(16) 0.0209(8) Uani 1 1 d . . . . .
C37 C 0.16369(18) 0.4468(2) 0.27044(16) 0.0249(8) Uani 1 1 d . . . . .
H37 H 0.1213 0.4749 0.2682 0.030 Uiso 1 1 calc R U . . .
C38 C 0.20944(18) 0.4819(2) 0.24141(17) 0.0259(8) Uani 1 1 d . . . . .
H38 H 0.1989 0.5346 0.2200 0.031 Uiso 1 1 calc R U . . .
C39 C 0.27105(17) 0.4401(2) 0.24350(16) 0.0227(8) Uani 1 1 d . . . . .
H39 H 0.3028 0.4641 0.2237 0.027 Uiso 1 1 calc R U . . .
C40 C 0.28548(17) 0.3631(2) 0.27480(16) 0.0201(8) Uani 1 1 d . . . . .
C41 C 0.37792(17) 0.3103(2) 0.23618(17) 0.0216(8) Uani 1 1 d . . . . .
C42 C 0.34602(18) 0.3238(2) 0.16844(17) 0.0265(9) Uani 1 1 d . . . . .
H42 H 0.3027 0.3530 0.1532 0.032 Uiso 1 1 calc R U . . .
C43 C 0.37743(19) 0.2946(2) 0.12441(18) 0.0285(9) Uani 1 1 d . . . . .
H43 H 0.3552 0.3017 0.0785 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44205(19) 0.2546(2) 0.14759(18) 0.0290(9) Uani 1 1 d . . . . .
H44 H 0.4631 0.2301 0.1180 0.035 Uiso 1 1 calc R U . . .
C45 C 0.47464(19) 0.2514(2) 0.21403(18) 0.0269(9) Uani 1 1 d . . . . .
H45 H 0.5203 0.2276 0.2298 0.032 Uiso 1 1 calc R U . . .
C46 C 0.01642(18) -0.0061(3) 0.32036(17) 0.0293(9) Uani 1 1 d . . . . .
H46 H -0.0304 0.0072 0.3182 0.035 Uiso 1 1 calc R U . . .
C47 C 0.02822(19) -0.0812(2) 0.29631(17) 0.0301(9) Uani 1 1 d . . . . .
H47 H -0.0089 -0.1202 0.2796 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0959(2) -0.1000(2) 0.29666(18) 0.0313(9) Uani 1 1 d . . . . .
H48 H 0.1052 -0.1503 0.2772 0.038 Uiso 1 1 calc R U . . .
C49 C 0.14888(19) -0.0447(2) 0.32551(17) 0.0280(9) Uani 1 1 d . . . . .
H49 H 0.1956 -0.0571 0.3270 0.034 Uiso 1 1 calc R U . . .
C50 C 0.13428(18) 0.0298(2) 0.35274(16) 0.0223(8) Uani 1 1 d . . . . .
C51 C 0.25397(17) 0.0683(2) 0.41196(16) 0.0206(8) Uani 1 1 d . . . . .
C52 C 0.27475(18) -0.0066(2) 0.44579(17) 0.0269(9) Uani 1 1 d . . . . .
H52 H 0.2407 -0.0471 0.4474 0.032 Uiso 1 1 calc R U . . .
C53 C 0.34477(18) -0.0215(2) 0.47688(17) 0.0273(9) Uani 1 1 d . . . . .
H53 H 0.3592 -0.0727 0.4998 0.033 Uiso 1 1 calc R U . . .
C54 C 0.39446(18) 0.0380(2) 0.47500(17) 0.0264(9) Uani 1 1 d . . . . .
H54 H 0.4430 0.0268 0.4953 0.032 Uiso 1 1 calc R U . . .
C55 C 0.37308(17) 0.1140(2) 0.44337(16) 0.0209(8) Uani 1 1 d . . . . .
C56 C 0.48366(17) 0.1910(2) 0.47643(17) 0.0218(8) Uani 1 1 d . . . . .
C57 C 0.51228(18) 0.1639(2) 0.54192(16) 0.0254(9) Uani 1 1 d . . . . .
H57 H 0.4859 0.1273 0.5601 0.030 Uiso 1 1 calc R U . . .
C58 C 0.57729(18) 0.1893(3) 0.57974(18) 0.0302(9) Uani 1 1 d . . . . .
H58 H 0.5965 0.1699 0.6237 0.036 Uiso 1 1 calc R U . . .
C59 C 0.61548(19) 0.2442(3) 0.55321(18) 0.0319(10) Uani 1 1 d . . . . .
H59 H 0.6602 0.2645 0.5790 0.038 Uiso 1 1 calc R U . . .
C60 C 0.58631(18) 0.2679(2) 0.48848(18) 0.0288(9) Uani 1 1 d . . . . .
H60 H 0.6120 0.3054 0.4703 0.035 Uiso 1 1 calc R U . . .
C61 C 0.2312(2) 0.6791(3) 0.5236(2) 0.0603(14) Uani 1 1 d . . . . .
H61A H 0.2744 0.6849 0.5616 0.072 Uiso 1 1 calc R U . . .
H61B H 0.2196 0.7349 0.5027 0.072 Uiso 1 1 calc R U . . .
Cl3 Cl 0.24683(6) 0.60835(9) 0.46659(7) 0.0670(4) Uani 1 1 d . . . . .
Cl4 Cl 0.16326(7) 0.64663(11) 0.55137(7) 0.0851(5) Uani 1 1 d . . . . .
C62 C 0.8301(2) 0.4470(3) 0.9508(2) 0.0402(11) Uani 1 1 d . . . . .
H62A H 0.8584 0.4546 0.9208 0.048 Uiso 1 1 calc R U . . .
H62B H 0.8198 0.5032 0.9651 0.048 Uiso 1 1 calc R U . . .
Cl5 Cl 0.87896(5) 0.38891(8) 1.02003(5) 0.0483(3) Uani 1 1 d . . . . .
Cl6 Cl 0.75042(5) 0.39685(8) 0.90785(5) 0.0523(3) Uani 1 1 d . . . . .
C63 C 0.7411(2) 0.2449(3) 0.2770(2) 0.0529(13) Uani 1 1 d D . . . .
H63A H 0.7268 0.2560 0.3163 0.064 Uiso 0.583(2) 1 calc R U P B 1
H63B H 0.7894 0.2219 0.2922 0.064 Uiso 0.583(2) 1 calc R U P B 1
H63C H 0.7806 0.2270 0.3156 0.064 Uiso 0.417(2) 1 calc R U P B 2
H63D H 0.6966 0.2299 0.2847 0.064 Uiso 0.417(2) 1 calc R U P B 2
Cl7 Cl 0.7418(3) 0.3377(3) 0.2370(2) 0.1114(12) Uani 0.583(2) 1 d . U P B 1
Cl8 Cl 0.68259(14) 0.16646(17) 0.22640(11) 0.0830(7) Uani 0.583(2) 1 d D . P B
1
Cl7' Cl 0.7452(4) 0.3590(5) 0.2644(3) 0.1114(12) Uani 0.417(2) 1 d . . P B 2
Cl8' Cl 0.7463(2) 0.1963(2) 0.20665(16) 0.0830(7) Uani 0.417(2) 1 d . . P B 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
N12 M2 N7 88.43(12) . . ?
N12 M2 N2 90.99(12) . . ?
N7 M2 N2 174.78(11) . . ?
N12 M2 N17 174.72(11) . . ?
N7 M2 N17 91.20(12) . . ?
N2 M2 N17 88.90(12) . . ?
N12 M2 Co3 88.90(8) . . ?
N7 M2 Co3 87.46(8) . . ?
N2 M2 Co3 87.35(8) . . ?
N17 M2 Co3 85.82(8) . . ?
N12 M2 Co1 93.99(8) . . ?
N7 M2 Co1 93.19(8) . . ?
N2 M2 Co1 92.02(8) . . ?
N17 M2 Co1 91.29(8) . . ?
Co3 M2 Co1 177.05(2) . . ?
N9 M4 N19 91.26(12) . . ?
N9 M4 N14 89.25(12) . . ?
N19 M4 N14 177.90(11) . . ?
N9 M4 N4 177.90(11) . . ?
N19 M4 N4 89.17(12) . . ?
N14 M4 N4 90.24(12) . . ?
N9 M4 Co3 90.34(8) . . ?
N19 M4 Co3 91.46(8) . . ?
N14 M4 Co3 86.50(8) . . ?
N4 M4 Co3 87.59(8) . . ?
N9 M4 Co5 92.87(8) . . ?
N19 M4 Co5 92.59(8) . . ?
N14 M4 Co5 89.42(8) . . ?
N4 M4 Co5 89.17(8) . . ?
Co3 M4 Co5 174.78(3) . . ?
N12 M4' N7 88.43(12) . . ?
N12 M4' N2 90.99(12) . . ?
N7 M4' N2 174.78(11) . . ?
N12 M4' N17 174.72(11) . . ?
N7 M4' N17 91.20(12) . . ?
N2 M4' N17 88.90(12) . . ?
N12 M4' Co3 88.90(8) . . ?
N7 M4' Co3 87.46(8) . . ?
N2 M4' Co3 87.35(8) . . ?
N17 M4' Co3 85.82(8) . . ?
N12 M4' Co1 93.99(8) . . ?
N7 M4' Co1 93.19(8) . . ?
N2 M4' Co1 92.02(8) . . ?
N17 M4' Co1 91.29(8) . . ?
Co3 M4' Co1 177.05(2) . . ?
N9 M2' N19 91.26(12) . . ?
N9 M2' N14 89.25(12) . . ?
N19 M2' N14 177.90(11) . . ?
N9 M2' N4 177.90(11) . . ?
N19 M2' N4 89.17(12) . . ?
N14 M2' N4 90.24(12) . . ?
N9 M2' Co3 90.34(8) . . ?
N19 M2' Co3 91.46(8) . . ?
N14 M2' Co3 86.50(8) . . ?
N4 M2' Co3 87.59(8) . . ?
N9 M2' Co5 92.87(8) . . ?
N19 M2' Co5 92.59(8) . . ?
N14 M2' Co5 89.42(8) . . ?
N4 M2' Co5 89.17(8) . . ?
Co3 M2' Co5 174.78(3) . . ?
N6 Co1 N1 162.21(10) . . ?
N6 Co1 N16 89.71(11) . . ?
N1 Co1 N16 85.55(11) . . ?
N6 Co1 N11 86.33(11) . . ?
N1 Co1 N11 92.61(11) . . ?
N16 Co1 N11 161.07(11) . . ?
N6 Co1 Cl1 99.64(8) . . ?
N1 Co1 Cl1 98.04(8) . . ?
N16 Co1 Cl1 99.00(8) . . ?
N11 Co1 Cl1 99.91(8) . . ?
N6 Co1 M2 80.30(7) . . ?
N1 Co1 M2 82.06(7) . . ?
N16 Co1 M2 82.06(8) . . ?
N11 Co1 M2 79.03(7) . . ?
Cl1 Co1 M2 178.94(4) . . ?
N6 Co1 M4' 80.30(7) . . ?
N1 Co1 M4' 82.06(7) . . ?
N16 Co1 M4' 82.06(8) . . ?
N11 Co1 M4' 79.03(7) . . ?
Cl1 Co1 M4' 178.94(4) . . ?
N3 Co3 N13 91.70(11) . . ?
N3 Co3 N18 89.34(12) . . ?
N13 Co3 N18 178.93(11) . . ?
N3 Co3 N8 179.38(11) . . ?
N13 Co3 N8 88.04(11) . . ?
N18 Co3 N8 90.91(12) . . ?
N3 Co3 M4 91.56(8) . . ?
N13 Co3 M4 92.32(8) . . ?
N18 Co3 M4 87.86(8) . . ?
N8 Co3 M4 89.01(8) . . ?
N3 Co3 M2' 91.56(8) . . ?
N13 Co3 M2' 92.32(8) . . ?
N18 Co3 M2' 87.86(8) . . ?
N8 Co3 M2' 89.01(8) . . ?
N3 Co3 M4' 89.51(8) . . ?
N13 Co3 M4' 88.50(8) . . ?
N18 Co3 M4' 91.30(8) . . ?
N8 Co3 M4' 89.92(8) . . ?
M2' Co3 M4' 178.63(2) . . ?
N3 Co3 M2 89.51(8) . . ?
N13 Co3 M2 88.50(8) . . ?
N18 Co3 M2 91.30(8) . . ?
N8 Co3 M2 89.92(8) . . ?
M4 Co3 M2 178.63(2) . . ?
N15 Co5 N5 88.26(12) . . ?
N15 Co5 N20 168.23(12) . . ?
N5 Co5 N20 87.47(12) . . ?
N15 Co5 N10 91.31(12) . . ?
N5 Co5 N10 169.71(11) . . ?
N20 Co5 N10 90.93(12) . . ?
N15 Co5 M4 85.10(8) . . ?
N5 Co5 M4 86.50(8) . . ?
N20 Co5 M4 83.70(8) . . ?
N10 Co5 M4 83.22(8) . . ?
N15 Co5 M2' 85.10(8) . . ?
N5 Co5 M2' 86.50(8) . . ?
N20 Co5 M2' 83.70(8) . . ?
N10 Co5 M2' 83.22(8) . . ?
N15 Co5 Cl2 94.64(8) . . ?
N5 Co5 Cl2 95.32(8) . . ?
N20 Co5 Cl2 96.67(8) . . ?
N10 Co5 Cl2 94.96(8) . . ?
M4 Co5 Cl2 178.15(4) . . ?
M2' Co5 Cl2 178.15(4) . . ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Co1 124.8(2) . . ?
C1 N1 Co1 117.6(2) . . ?
C6 N2 C5 122.8(3) . . ?
C6 N2 M2 118.2(2) . . ?
C5 N2 M2 118.8(2) . . ?
C6 N2 M4' 118.2(2) . . ?
C5 N2 M4' 118.8(2) . . ?
C6 N3 C10 120.7(3) . . ?
C6 N3 Co3 121.3(2) . . ?
C10 N3 Co3 117.8(2) . . ?
C11 N4 C10 123.0(3) . . ?
C11 N4 M4 116.4(2) . . ?
C10 N4 M4 120.4(2) . . ?
C11 N4 M2' 116.4(2) . . ?
C10 N4 M2' 120.4(2) . . ?
C15 N5 C11 118.5(3) . . ?
C15 N5 Co5 121.4(2) . . ?
C11 N5 Co5 120.1(2) . . ?
C16 N6 C20 118.5(3) . . ?
C16 N6 Co1 116.2(2) . . ?
C20 N6 Co1 125.3(2) . . ?
C20 N7 C21 123.7(3) . . ?
C20 N7 M4' 117.8(2) . . ?
C21 N7 M4' 118.5(2) . . ?
C20 N7 M2 117.8(2) . . ?
C21 N7 M2 118.5(2) . . ?
C25 N8 C21 120.1(3) . . ?
C25 N8 Co3 119.0(2) . . ?
C21 N8 Co3 120.6(2) . . ?
C26 N9 C25 124.2(3) . . ?
C26 N9 M4 115.3(2) . . ?
C25 N9 M4 119.0(2) . . ?
C26 N9 M2' 115.3(2) . . ?
C25 N9 M2' 119.0(2) . . ?
C30 N10 C26 119.0(3) . . ?
C30 N10 Co5 118.4(2) . . ?
C26 N10 Co5 122.3(2) . . ?
C31 N11 C35 117.3(3) . . ?
C31 N11 Co1 115.6(2) . . ?
C35 N11 Co1 126.2(2) . . ?
C35 N12 C36 124.6(3) . . ?
C35 N12 M4' 115.2(2) . . ?
C36 N12 M4' 118.9(2) . . ?
C35 N12 M2 115.2(2) . . ?
C36 N12 M2 118.9(2) . . ?
C36 N13 C40 120.9(3) . . ?
C36 N13 Co3 121.8(2) . . ?
C40 N13 Co3 117.1(2) . . ?
C41 N14 C40 123.3(3) . . ?
C41 N14 M4 116.5(2) . . ?
C40 N14 M4 119.9(2) . . ?
C41 N14 M2' 116.5(2) . . ?
C40 N14 M2' 119.9(2) . . ?
C45 N15 C41 118.9(3) . . ?
C45 N15 Co5 120.3(2) . . ?
C41 N15 Co5 120.3(2) . . ?
C46 N16 C50 116.9(3) . . ?
C46 N16 Co1 118.3(2) . . ?
C50 N16 Co1 123.0(2) . . ?
C51 N17 C50 122.3(3) . . ?
C51 N17 M2 121.2(2) . . ?
C50 N17 M2 115.1(2) . . ?
C51 N17 M4' 121.2(2) . . ?
C50 N17 M4' 115.1(2) . . ?
C51 N18 C55 119.7(3) . . ?
C51 N18 Co3 118.9(2) . . ?
C55 N18 Co3 121.2(2) . . ?
C56 N19 C55 125.2(3) . . ?
C56 N19 M4 117.2(2) . . ?
C55 N19 M4 117.4(2) . . ?
C56 N19 M2' 117.2(2) . . ?
C55 N19 M2' 117.4(2) . . ?
C60 N20 C56 118.8(3) . . ?
C60 N20 Co5 119.5(2) . . ?
C56 N20 Co5 121.6(2) . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 118.7(3) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 120.6(3) . . ?
N1 C5 N2 115.8(3) . . ?
N1 C5 C4 120.6(3) . . ?
N2 C5 C4 123.5(3) . . ?
N3 C6 N2 115.6(3) . . ?
N3 C6 C7 120.0(3) . . ?
N2 C6 C7 124.2(3) . . ?
C8 C7 C6 118.8(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 119.0(3) . . ?
N3 C10 N4 115.1(3) . . ?
N3 C10 C9 119.9(3) . . ?
N4 C10 C9 124.9(3) . . ?
N5 C11 N4 114.9(3) . . ?
N5 C11 C12 119.8(3) . . ?
N4 C11 C12 125.1(3) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 118.2(4) . . ?
N5 C15 C14 123.8(4) . . ?
N6 C16 C17 124.5(3) . . ?
C16 C17 C18 117.3(3) . . ?
C19 C18 C17 119.7(4) . . ?
C18 C19 C20 120.8(3) . . ?
N6 C20 N7 116.2(3) . . ?
N6 C20 C19 119.1(3) . . ?
N7 C20 C19 124.6(3) . . ?
N8 C21 N7 115.0(3) . . ?
N8 C21 C22 119.8(3) . . ?
N7 C21 C22 125.1(3) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 C25 119.1(3) . . ?
N8 C25 N9 115.4(3) . . ?
N8 C25 C24 120.1(3) . . ?
N9 C25 C24 124.4(3) . . ?
N9 C26 N10 114.3(3) . . ?
N9 C26 C27 125.9(3) . . ?
N10 C26 C27 119.5(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 118.9(4) . . ?
C30 C29 C28 118.7(4) . . ?
N10 C30 C29 123.2(3) . . ?
N11 C31 C32 124.4(4) . . ?
C31 C32 C33 118.0(4) . . ?
C34 C33 C32 119.2(4) . . ?
C33 C34 C35 120.7(4) . . ?
N11 C35 N12 114.7(3) . . ?
N11 C35 C34 120.2(3) . . ?
N12 C35 C34 124.9(3) . . ?
N13 C36 N12 115.9(3) . . ?
N13 C36 C37 119.3(3) . . ?
N12 C36 C37 124.7(3) . . ?
C38 C37 C36 120.0(3) . . ?
C37 C38 C39 120.1(3) . . ?
C40 C39 C38 119.2(3) . . ?
N13 C40 N14 114.2(3) . . ?
N13 C40 C39 120.5(3) . . ?
N14 C40 C39 125.2(3) . . ?
N14 C41 N15 114.7(3) . . ?
N14 C41 C42 125.7(3) . . ?
N15 C41 C42 119.2(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 119.4(3) . . ?
C45 C44 C43 118.4(3) . . ?
N15 C45 C44 123.1(3) . . ?
C47 C46 N16 124.3(3) . . ?
C46 C47 C48 118.5(4) . . ?
C49 C48 C47 118.9(4) . . ?
C48 C49 C50 120.1(4) . . ?
N16 C50 N17 115.6(3) . . ?
N16 C50 C49 121.0(3) . . ?
N17 C50 C49 123.1(3) . . ?
N18 C51 N17 116.0(3) . . ?
N18 C51 C52 120.6(3) . . ?
N17 C51 C52 123.3(3) . . ?
C53 C52 C51 119.6(3) . . ?
C52 C53 C54 120.2(3) . . ?
C53 C54 C55 119.8(3) . . ?
N19 C55 N18 113.8(3) . . ?
N19 C55 C54 126.0(3) . . ?
N18 C55 C54 119.9(3) . . ?
N19 C56 N20 114.3(3) . . ?
N19 C56 C57 126.3(3) . . ?
N20 C56 C57 119.2(3) . . ?
C58 C57 C56 121.0(3) . . ?
C57 C58 C59 119.4(3) . . ?
C60 C59 C58 117.9(3) . . ?
N20 C60 C59 123.5(3) . . ?
Cl4 C61 Cl3 112.3(3) . . ?
Cl5 C62 Cl6 111.9(2) . . ?
Cl7 C63 Cl8 113.8(3) . . ?
Cl8' C63 Cl7' 107.3(3) . . ?
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
M2 N12 1.989(3) . ?
M2 N7 1.991(3) . ?
M2 N2 2.000(3) . ?
M2 N17 2.003(3) . ?
M2 Co3 2.3350(5) . ?
M2 Co1 2.4655(5) . ?
M4 N9 1.906(3) . ?
M4 N19 1.909(3) . ?
M4 N14 1.935(3) . ?
M4 N4 1.939(3) . ?
M4 Co3 2.2399(6) . ?
M4 Co5 2.2796(6) . ?
M4' N12 1.989(3) . ?
M4' N7 1.991(3) . ?
M4' N2 2.000(3) . ?
M4' N17 2.003(3) . ?
M4' Co3 2.3350(5) . ?
M4' Co1 2.4655(5) . ?
M2' N9 1.906(3) . ?
M2' N19 1.909(3) . ?
M2' N14 1.935(3) . ?
M2' N4 1.939(3) . ?
M2' Co3 2.2399(6) . ?
M2' Co5 2.2796(6) . ?
Co1 N6 2.143(3) . ?
Co1 N1 2.145(3) . ?
Co1 N16 2.154(3) . ?
Co1 N11 2.175(3) . ?
Co1 Cl1 2.3516(10) . ?
Co3 N3 1.947(3) . ?
Co3 N13 1.947(3) . ?
Co3 N18 1.951(3) . ?
Co3 N8 1.957(3) . ?
Co5 N15 1.974(3) . ?
Co5 N5 1.980(3) . ?
Co5 N20 1.997(3) . ?
Co5 N10 2.014(3) . ?
Co5 Cl2 2.4291(10) . ?
N1 C5 1.361(4) . ?
N1 C1 1.365(4) . ?
N2 C6 1.379(4) . ?
N2 C5 1.380(4) . ?
N3 C6 1.366(4) . ?
N3 C10 1.367(4) . ?
N4 C11 1.371(4) . ?
N4 C10 1.374(4) . ?
N5 C15 1.348(4) . ?
N5 C11 1.363(4) . ?
N6 C16 1.349(4) . ?
N6 C20 1.364(4) . ?
N7 C20 1.374(4) . ?
N7 C21 1.388(4) . ?
N8 C25 1.367(4) . ?
N8 C21 1.384(4) . ?
N9 C26 1.365(4) . ?
N9 C25 1.377(4) . ?
N10 C30 1.355(4) . ?
N10 C26 1.370(4) . ?
N11 C31 1.348(4) . ?
N11 C35 1.368(4) . ?
N12 C35 1.374(4) . ?
N12 C36 1.384(4) . ?
N13 C36 1.372(4) . ?
N13 C40 1.374(4) . ?
N14 C41 1.354(4) . ?
N14 C40 1.385(4) . ?
N15 C45 1.350(4) . ?
N15 C41 1.365(4) . ?
N16 C46 1.357(4) . ?
N16 C50 1.363(4) . ?
N17 C51 1.378(4) . ?
N17 C50 1.380(4) . ?
N18 C51 1.373(4) . ?
N18 C55 1.384(4) . ?
N19 C56 1.368(4) . ?
N19 C55 1.378(4) . ?
N20 C60 1.348(4) . ?
N20 C56 1.373(4) . ?
C1 C2 1.373(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.367(5) . ?
C4 C5 1.409(5) . ?
C6 C7 1.400(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.371(5) . ?
C9 C10 1.401(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.367(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.361(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.370(5) . ?
C19 C20 1.406(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.372(5) . ?
C23 C24 1.378(5) . ?
C24 C25 1.403(5) . ?
C26 C27 1.401(5) . ?
C27 C28 1.376(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.362(5) . ?
C31 C32 1.379(6) . ?
C32 C33 1.380(5) . ?
C33 C34 1.364(5) . ?
C34 C35 1.404(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.393(5) . ?
C39 C40 1.386(5) . ?
C41 C42 1.406(5) . ?
C42 C43 1.371(5) . ?
C43 C44 1.389(5) . ?
C44 C45 1.367(5) . ?
C46 C47 1.355(5) . ?
C47 C48 1.389(5) . ?
C48 C49 1.369(5) . ?
C49 C50 1.395(5) . ?
C51 C52 1.391(5) . ?
C52 C53 1.373(5) . ?
C53 C54 1.386(5) . ?
C54 C55 1.388(5) . ?
C56 C57 1.406(5) . ?
C57 C58 1.363(5) . ?
C58 C59 1.397(5) . ?
C59 C60 1.377(5) . ?
C61 Cl4 1.730(5) . ?
C61 Cl3 1.763(5) . ?
C62 Cl5 1.761(4) . ?
C62 Cl6 1.764(4) . ?
C63 Cl7 1.711(6) . ?
C63 Cl8' 1.726(5) . ?
C63 Cl8 1.821(5) . ?
C63 Cl7' 1.844(9) . ?
