#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202730.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_7202730
loop_
_publ_author_name
'Krishnan, Subhashree Mallika'
'Patel, Niral M.'
'Knapp, Warren R.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Oxoanion and cation effects on the structural morphology of
 coordination polymers incorporating a kinked organodiimine tethering
 ligand
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              503
_journal_paper_doi               10.1039/b701102d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C80 H84 Cl4 Co2 N24 O24'
_chemical_formula_weight         2025.37
_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                90.00
_cell_angle_beta                 100.799(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.028(4)
_cell_length_b                   16.175(4)
_cell_length_c                   33.771(7)
_cell_measurement_temperature    173(2)
_cell_volume                     9137(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108061
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         22130
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+20.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                14592
_reflns_number_total             22130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701102d.txt
_cod_data_source_block           mono
_cod_original_cell_volume        9137(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202730
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
Co1 Co 0.0000 0.5000 0.5000 0.01377(12) Uani 1 2 d S . .
Co2 Co 0.25121(2) 0.49037(2) 0.251029(11) 0.01470(10) Uani 1 1 d . . .
Co3 Co 0.5000 0.0000 0.5000 0.01323(12) Uani 1 2 d S . .
Cl1 Cl 0.11910(6) 0.33133(8) 0.82199(3) 0.0491(3) Uani 1 1 d . . .
Cl2 Cl 0.13775(5) 0.66717(6) 0.92452(2) 0.0340(2) Uani 1 1 d . . .
Cl3 Cl 0.38482(6) 0.67318(7) 0.67919(3) 0.0418(2) Uani 1 1 d . . .
Cl4 Cl 0.33485(5) 0.34392(6) 0.57824(2) 0.0335(2) Uani 1 1 d . . .
O1 O 0.25356(13) 0.44221(15) 0.30892(7) 0.0226(5) Uani 1 1 d D . .
H1A H 0.2902(16) 0.423(2) 0.3266(9) 0.027 Uiso 1 1 d D . .
H1B H 0.2092(13) 0.425(2) 0.3035(11) 0.027 Uiso 1 1 d D . .
O1W O 0.12797(15) 0.47974(17) 0.34644(7) 0.0342(6) Uani 1 1 d D . .
H1WA H 0.150(2) 0.503(2) 0.3304(10) 0.041 Uiso 1 1 d D . .
H1WB H 0.221(2) 0.464(2) 0.3215(11) 0.041 Uiso 1 1 d D . .
O1A O 0.0509(2) 0.2825(3) 0.82691(11) 0.0781(11) Uani 1 1 d . . .
O1B O 0.1213(2) 0.3408(3) 0.78169(9) 0.0875(14) Uani 1 1 d . . .
O1C O 0.1890(3) 0.2790(3) 0.83885(13) 0.0991(15) Uani 1 1 d . . .
O1D O 0.1258(3) 0.4015(3) 0.84550(16) 0.1177(18) Uani 1 1 d . . .
O2 O 0.24969(13) 0.54440(15) 0.19454(7) 0.0240(5) Uani 1 1 d D . .
H2A H 0.2242(19) 0.579(2) 0.1763(9) 0.029 Uiso 1 1 d D . .
H2B H 0.2919(15) 0.535(2) 0.1832(10) 0.029 Uiso 1 1 d D . .
O2W O -0.12734(14) 0.39940(16) 0.58923(7) 0.0347(6) Uani 1 1 d . . .
H2WA H 0.273(2) 0.579(2) 0.2109(10) 0.042 Uiso 1 1 d D . .
H2WB H 0.2016(13) 0.554(3) 0.1832(12) 0.042 Uiso 1 1 d D . .
O2A O 0.20890(18) 0.7126(2) 0.92184(9) 0.0559(8) Uani 1 1 d . . .
O2B O 0.1428(2) 0.6357(2) 0.96382(8) 0.0576(9) Uani 1 1 d . . .
O2C O 0.0709(2) 0.7236(2) 0.91546(12) 0.0708(10) Uani 1 1 d . . .
O2D O 0.12551(18) 0.6024(2) 0.89556(9) 0.0615(9) Uani 1 1 d . . .
O3 O 0.50880(12) 0.06387(14) 0.55628(6) 0.0209(4) Uani 1 1 d D . .
H3A H 0.4648(12) 0.070(2) 0.5632(10) 0.025 Uiso 1 1 d D . .
H3B H 0.5461(15) 0.077(2) 0.5743(8) 0.025 Uiso 1 1 d D . .
O3WA O 0.3761(2) 0.3979(2) 0.08902(10) 0.0309(7) Uani 0.80 1 d P . .
O3A O 0.4375(3) 0.7335(3) 0.66859(15) 0.1122(18) Uani 1 1 d . . .
O3C O 0.4268(3) 0.6309(3) 0.71251(11) 0.1046(17) Uani 1 1 d . . .
O3D O 0.3630(4) 0.6219(3) 0.64672(13) 0.127(2) Uani 1 1 d . . .
O3B O 0.3233(3) 0.7157(3) 0.69265(18) 0.1206(19) Uani 1 1 d . . .
O3WB O 0.3789(8) 0.4502(12) 0.0916(4) 0.040(3) Uani 0.20 1 d P . .
O4WA O 0.3703(2) 0.5191(3) 0.15313(10) 0.0357(8) Uani 0.80 1 d P . .
O4A O 0.33310(19) 0.38275(19) 0.54001(8) 0.0486(7) Uani 1 1 d . . .
O4B O 0.3997(2) 0.2860(2) 0.58560(11) 0.0638(9) Uani 1 1 d . . .
O4C O 0.3465(2) 0.4027(2) 0.60983(8) 0.0566(8) Uani 1 1 d . . .
O4D O 0.26224(19) 0.2998(3) 0.57809(10) 0.0696(11) Uani 1 1 d . . .
O4WB O 0.3697(8) 0.5727(11) 0.1559(4) 0.035(3) Uani 0.20 1 d P . .
O4 O 0.00853(12) 0.43552(13) 0.55601(6) 0.0204(4) Uani 1 1 d D . .
H4A H 0.0434(15) 0.431(2) 0.5763(8) 0.025 Uiso 1 1 d D . .
H4B H -0.0367(12) 0.428(2) 0.5606(10) 0.025 Uiso 1 1 d D . .
N1 N 0.22264(19) 0.4160(2) 0.04780(11) 0.0443(8) Uani 1 1 d . . .
N2 N -0.01382(18) 0.3825(2) -0.01195(9) 0.0370(7) Uani 1 1 d . . .
H2N H -0.0453 0.3686 0.0049 0.044 Uiso 1 1 calc R . .
N3 N -0.1390(2) 0.3981(2) -0.13124(9) 0.0433(8) Uani 1 1 d . . .
N4 N -0.13906(14) 0.92630(15) 0.27178(7) 0.0200(5) Uani 1 1 d . . .
N5 N 0.06628(17) 0.78668(18) 0.31657(9) 0.0319(7) Uani 1 1 d . . .
H5N H 0.0891 0.8016 0.3411 0.038 Uiso 1 1 calc R . .
N6 N 0.18885(15) 0.59427(15) 0.27104(7) 0.0208(5) Uani 1 1 d . . .
N7 N 0.36300(14) 0.55346(15) 0.27235(7) 0.0199(5) Uani 1 1 d . . .
N8 N 0.57255(19) 0.6871(2) 0.31459(9) 0.0437(9) Uani 1 1 d . . .
H8N H 0.5985 0.6696 0.3381 0.052 Uiso 1 1 calc R . .
N9 N 0.68858(15) 0.88455(16) 0.26863(8) 0.0237(5) Uani 1 1 d . . .
N10 N 0.37486(18) 0.6026(2) 0.87713(9) 0.0361(7) Uani 1 1 d . . .
N11 N 0.24890(18) 0.6389(2) 0.75905(9) 0.0345(7) Uani 1 1 d . . .
H11N H 0.2758 0.6696 0.7447 0.041 Uiso 1 1 calc R . .
N12 N 0.0293(2) 0.5620(3) 0.69064(11) 0.0508(10) Uani 1 1 d . . .
N13 N 0.36099(19) 0.3849(2) 0.37386(9) 0.0407(8) Uani 1 1 d . . .
N14 N 0.47253(18) 0.3731(2) 0.49578(9) 0.0381(7) Uani 1 1 d . . .
H14N H 0.4389 0.3625 0.5120 0.046 Uiso 1 1 calc R . .
N15 N 0.7094(2) 0.4001(2) 0.55703(11) 0.0464(9) Uani 1 1 d . . .
N16 N 0.40072(15) 0.07950(15) 0.47580(7) 0.0209(5) Uani 1 1 d . . .
N17 N 0.20222(17) 0.22649(18) 0.42743(8) 0.0311(7) Uani 1 1 d . . .
H17N H 0.1853 0.2186 0.4015 0.037 Uiso 1 1 calc R . .
N18 N 0.06633(14) 0.40204(15) 0.47690(7) 0.0192(5) Uani 1 1 d . . .
N19 N 0.4714(2) 0.4443(2) 0.81311(11) 0.0512(9) Uani 1 1 d . . .
N20 N 0.25406(17) 0.3703(2) 0.74162(9) 0.0379(7) Uani 1 1 d . . .
H20N H 0.2306 0.3330 0.7544 0.045 Uiso 1 1 calc R . .
N21 N 0.11819(18) 0.4172(2) 0.62644(9) 0.0388(7) Uani 1 1 d . . .
N22 N 0.57632(15) 0.09072(16) 0.47880(8) 0.0222(5) Uani 1 1 d . . .
N23 N 0.69133(17) 0.28720(18) 0.43131(8) 0.0310(7) Uani 1 1 d . . .
H23N H 0.6677 0.3017 0.4069 0.037 Uiso 1 1 calc R . .
N24 N 0.89208(14) 0.43134(15) 0.47848(7) 0.0189(5) Uani 1 1 d . . .
C1 C 0.1671(2) 0.3789(3) 0.06458(12) 0.0433(10) Uani 1 1 d . . .
H1 H 0.1823 0.3593 0.0915 0.052 Uiso 1 1 calc R . .
C2 C 0.0894(2) 0.3671(2) 0.04549(11) 0.0387(9) Uani 1 1 d . . .
H2 H 0.0526 0.3401 0.0591 0.046 Uiso 1 1 calc R . .
C3 C 0.0649(2) 0.3950(2) 0.00594(11) 0.0338(8) Uani 1 1 d . . .
C4 C 0.1216(2) 0.4366(2) -0.01170(12) 0.0379(8) Uani 1 1 d . . .
H4 H 0.1079 0.4584 -0.0382 0.045 Uiso 1 1 calc R . .
C5 C 0.1981(2) 0.4450(3) 0.01050(13) 0.0442(10) Uani 1 1 d . . .
H5 H 0.2361 0.4735 -0.0017 0.053 Uiso 1 1 calc R . .
C6 C -0.1752(2) 0.3988(2) -0.09956(11) 0.0359(8) Uani 1 1 d . . .
H6 H -0.2318 0.4025 -0.1043 0.043 Uiso 1 1 calc R . .
C7 C -0.1348(2) 0.3946(2) -0.06001(10) 0.0310(7) Uani 1 1 d . . .
H7 H -0.1636 0.3962 -0.0385 0.037 Uiso 1 1 calc R . .
C8 C -0.0518(2) 0.3880(2) -0.05193(10) 0.0323(8) Uani 1 1 d . . .
C9 C -0.0141(2) 0.3843(3) -0.08512(11) 0.0463(11) Uani 1 1 d . . .
H9 H 0.0422 0.3781 -0.0815 0.056 Uiso 1 1 calc R . .
C10 C -0.0596(2) 0.3898(3) -0.12325(12) 0.0524(12) Uani 1 1 d . . .
H10 H -0.0327 0.3875 -0.1454 0.063 Uiso 1 1 calc R . .
C11 C -0.1017(2) 0.9280(2) 0.31029(10) 0.0344(8) Uani 1 1 d . . .
H11 H -0.1229 0.9630 0.3283 0.041 Uiso 1 1 calc R . .
C12 C -0.0348(2) 0.8828(2) 0.32563(11) 0.0379(9) Uani 1 1 d . . .
H12 H -0.0112 0.8869 0.3534 0.046 Uiso 1 1 calc R . .
C13 C -0.00150(18) 0.83063(19) 0.30037(10) 0.0235(6) Uani 1 1 d . . .
C14 C -0.0384(2) 0.8298(2) 0.26048(10) 0.0318(8) Uani 1 1 d . . .
H14 H -0.0173 0.7969 0.2417 0.038 Uiso 1 1 calc R . .
C15 C -0.1062(2) 0.8767(2) 0.24784(10) 0.0304(7) Uani 1 1 d . . .
H15 H -0.1311 0.8735 0.2202 0.036 Uiso 1 1 calc R . .
C16 C 0.1156(2) 0.6160(2) 0.25296(10) 0.0326(8) Uani 1 1 d . . .
H16 H 0.0924 0.5873 0.2291 0.039 Uiso 1 1 calc R . .
C17 C 0.0710(2) 0.6777(2) 0.26648(11) 0.0378(9) Uani 1 1 d . . .
H17 H 0.0182 0.6890 0.2527 0.045 Uiso 1 1 calc R . .
C18 C 0.10420(19) 0.72266(19) 0.30035(9) 0.0241(6) Uani 1 1 d . . .
C19 C 0.17993(19) 0.69885(19) 0.32032(9) 0.0248(7) Uani 1 1 d . . .
H19 H 0.2045 0.7263 0.3443 0.030 Uiso 1 1 calc R . .
C20 C 0.21876(19) 0.6353(2) 0.30506(10) 0.0256(7) Uani 1 1 d . . .
H20 H 0.2699 0.6195 0.3195 0.031 Uiso 1 1 calc R . .
C21 C 0.41858(19) 0.5292(2) 0.30362(10) 0.0295(7) Uani 1 1 d . . .
H21 H 0.4097 0.4788 0.3166 0.035 Uiso 1 1 calc R . .
C22 C 0.4874(2) 0.5717(2) 0.31823(11) 0.0363(9) Uani 1 1 d . . .
H22 H 0.5245 0.5509 0.3405 0.044 Uiso 1 1 calc R . .
C23 C 0.5023(2) 0.6462(2) 0.29987(10) 0.0289(7) Uani 1 1 d . . .
C24 C 0.44388(19) 0.67392(19) 0.26830(9) 0.0250(7) Uani 1 1 d . . .
H24 H 0.4502 0.7252 0.2555 0.030 Uiso 1 1 calc R . .
C25 C 0.37696(18) 0.62640(19) 0.25579(9) 0.0227(6) Uani 1 1 d . . .
H25 H 0.3380 0.6463 0.2340 0.027 Uiso 1 1 calc R . .
C26 C 0.63444(19) 0.8386(2) 0.24469(9) 0.0253(7) Uani 1 1 d . . .
H26 H 0.6236 0.8517 0.2168 0.030 Uiso 1 1 calc R . .
C27 C 0.59295(19) 0.7735(2) 0.25735(9) 0.0261(7) Uani 1 1 d . . .
H27 H 0.5543 0.7440 0.2387 0.031 Uiso 1 1 calc R . .
C28 C 0.6085(2) 0.7519(2) 0.29775(10) 0.0302(7) Uani 1 1 d . . .
C29 C 0.6687(2) 0.7949(2) 0.32270(11) 0.0401(9) Uani 1 1 d . . .
H29 H 0.6844 0.7796 0.3502 0.048 Uiso 1 1 calc R . .
C30 C 0.7056(2) 0.8603(2) 0.30719(10) 0.0365(9) Uani 1 1 d . . .
H30 H 0.7456 0.8899 0.3250 0.044 Uiso 1 1 calc R . .
C31 C 0.4092(2) 0.6299(3) 0.84712(11) 0.0396(9) Uani 1 1 d . . .
H31 H 0.4647 0.6424 0.8531 0.048 Uiso 1 1 calc R . .
C32 C 0.3694(2) 0.6412(2) 0.80810(11) 0.0378(9) Uani 1 1 d . . .
H32 H 0.3973 0.6606 0.7881 0.045 Uiso 1 1 calc R . .
C33 C 0.2876(2) 0.6240(2) 0.79813(10) 0.0292(7) Uani 1 1 d . . .
C34 C 0.2510(2) 0.5962(2) 0.82942(11) 0.0342(8) Uani 1 1 d . . .
H34 H 0.1955 0.5839 0.8246 0.041 Uiso 1 1 calc R . .
C35 C 0.2967(2) 0.5869(2) 0.86731(11) 0.0357(8) Uani 1 1 d . . .
H35 H 0.2705 0.5678 0.8881 0.043 Uiso 1 1 calc R . .
C36 C 0.0620(2) 0.5228(3) 0.72463(14) 0.0465(10) Uani 1 1 d . . .
H36 H 0.0344 0.4761 0.7323 0.056 Uiso 1 1 calc R . .
C37 C 0.1328(2) 0.5450(2) 0.74938(12) 0.0372(8) Uani 1 1 d . . .
H37 H 0.1528 0.5145 0.7731 0.045 Uiso 1 1 calc R . .
C38 C 0.1741(2) 0.6131(2) 0.73879(10) 0.0318(8) Uani 1 1 d . . .
C39 C 0.1407(2) 0.6554(3) 0.70341(11) 0.0394(9) Uani 1 1 d . . .
H39 H 0.1666 0.7026 0.6951 0.047 Uiso 1 1 calc R . .
C40 C 0.0695(2) 0.6277(3) 0.68090(12) 0.0451(10) Uani 1 1 d . . .
H40 H 0.0477 0.6571 0.6570 0.054 Uiso 1 1 calc R . .
C41 C 0.4396(2) 0.3714(3) 0.38473(12) 0.0480(11) Uani 1 1 d . . .
H41 H 0.4693 0.3640 0.3638 0.058 Uiso 1 1 calc R . .
C42 C 0.4808(2) 0.3673(3) 0.42391(11) 0.0427(10) Uani 1 1 d . . .
H42 H 0.5368 0.3577 0.4295 0.051 Uiso 1 1 calc R . .
C43 C 0.4385(2) 0.3775(2) 0.45538(10) 0.0318(8) Uani 1 1 d . . .
C44 C 0.3562(2) 0.3897(2) 0.44452(10) 0.0314(7) Uani 1 1 d . . .
H44 H 0.3244 0.3956 0.4647 0.038 Uiso 1 1 calc R . .
C45 C 0.3214(2) 0.3931(2) 0.40431(11) 0.0352(8) Uani 1 1 d . . .
H45 H 0.2653 0.4019 0.3977 0.042 Uiso 1 1 calc R . .
C46 C 0.6851(2) 0.4314(3) 0.52051(13) 0.0437(10) Uani 1 1 d . . .
H46 H 0.7234 0.4608 0.5088 0.052 Uiso 1 1 calc R . .
C47 C 0.6085(2) 0.4247(2) 0.49805(12) 0.0395(9) Uani 1 1 d . . .
H47 H 0.5954 0.4484 0.4719 0.047 Uiso 1 1 calc R . .
C48 C 0.5516(2) 0.3827(2) 0.51465(11) 0.0339(8) Uani 1 1 d . . .
C49 C 0.5755(2) 0.3508(3) 0.55350(12) 0.0446(10) Uani 1 1 d . . .
H49 H 0.5384 0.3225 0.5664 0.054 Uiso 1 1 calc R . .
C50 C 0.6535(3) 0.3609(3) 0.57277(13) 0.0495(11) Uani 1 1 d . . .
H50 H 0.6687 0.3383 0.5991 0.059 Uiso 1 1 calc R . .
C51 C 0.38533(18) 0.15038(18) 0.49362(9) 0.0218(6) Uani 1 1 d . . .
H51 H 0.4213 0.1666 0.5174 0.026 Uiso 1 1 calc R . .
C52 C 0.32104(18) 0.20117(19) 0.47985(9) 0.0234(6) Uani 1 1 d . . .
H52 H 0.3129 0.2500 0.4942 0.028 Uiso 1 1 calc R . .
C53 C 0.26823(19) 0.1801(2) 0.44476(9) 0.0244(7) Uani 1 1 d . . .
C54 C 0.2858(2) 0.1095(2) 0.42454(11) 0.0390(9) Uani 1 1 d . . .
H54 H 0.2534 0.0941 0.3996 0.047 Uiso 1 1 calc R . .
C55 C 0.3510(2) 0.0621(2) 0.44129(11) 0.0359(9) Uani 1 1 d . . .
H55 H 0.3612 0.0136 0.4273 0.043 Uiso 1 1 calc R . .
C56 C 0.11453(18) 0.34903(18) 0.50042(9) 0.0209(6) Uani 1 1 d . . .
H56 H 0.1167 0.3524 0.5287 0.025 Uiso 1 1 calc R . .
C57 C 0.16129(18) 0.28987(19) 0.48658(9) 0.0223(6) Uani 1 1 d . . .
H57 H 0.1942 0.2541 0.5049 0.027 Uiso 1 1 calc R . .
C58 C 0.15933(18) 0.28344(18) 0.44534(9) 0.0212(6) Uani 1 1 d . . .
C59 C 0.1077(2) 0.3363(2) 0.42009(9) 0.0278(7) Uani 1 1 d . . .
H59 H 0.1034 0.3331 0.3917 0.033 Uiso 1 1 calc R . .
C60 C 0.06302(19) 0.3933(2) 0.43674(9) 0.0258(7) Uani 1 1 d . . .
H60 H 0.0279 0.4283 0.4190 0.031 Uiso 1 1 calc R . .
C61 C 0.4173(3) 0.3976(3) 0.82659(13) 0.0523(12) Uani 1 1 d . . .
H61 H 0.4298 0.3790 0.8537 0.063 Uiso 1 1 calc R . .
C62 C 0.3450(2) 0.3744(3) 0.80411(12) 0.0447(10) Uani 1 1 d . . .
H62 H 0.3092 0.3411 0.8156 0.054 Uiso 1 1 calc R . .
C63 C 0.3248(2) 0.4009(2) 0.76391(11) 0.0343(8) Uani 1 1 d . . .
C64 C 0.3789(2) 0.4514(3) 0.74956(13) 0.0410(9) Uani 1 1 d . . .
H64 H 0.3675 0.4725 0.7228 0.049 Uiso 1 1 calc R . .
C65 C 0.4503(2) 0.4704(3) 0.77521(14) 0.0478(10) Uani 1 1 d . . .
H65 H 0.4870 0.5048 0.7649 0.057 Uiso 1 1 calc R . .
C66 C 0.1746(2) 0.4696(3) 0.64397(11) 0.0386(9) Uani 1 1 d . . .
H66 H 0.1817 0.5188 0.6297 0.046 Uiso 1 1 calc R . .
C67 C 0.2238(2) 0.4585(2) 0.68107(11) 0.0353(8) Uani 1 1 d . . .
H67 H 0.2636 0.4981 0.6914 0.042 Uiso 1 1 calc R . .
C68 C 0.2133(2) 0.3877(2) 0.70289(10) 0.0320(8) Uani 1 1 d . . .
C69 C 0.1543(2) 0.3323(3) 0.68533(12) 0.0427(9) Uani 1 1 d . . .
H69 H 0.1450 0.2830 0.6991 0.051 Uiso 1 1 calc R . .
C70 C 0.1096(2) 0.3493(3) 0.64801(12) 0.0441(10) Uani 1 1 d . . .
H70 H 0.0699 0.3104 0.6367 0.053 Uiso 1 1 calc R . .
C71 C 0.62938(18) 0.13864(19) 0.50272(9) 0.0229(6) Uani 1 1 d . . .
H71 H 0.6395 0.1273 0.5308 0.027 Uiso 1 1 calc R . .
C72 C 0.67048(19) 0.2035(2) 0.48927(9) 0.0257(7) Uani 1 1 d . . .
H72 H 0.7071 0.2356 0.5078 0.031 Uiso 1 1 calc R . .
C73 C 0.65715(18) 0.2210(2) 0.44810(9) 0.0244(7) Uani 1 1 d . . .
C74 C 0.6035(2) 0.1708(2) 0.42279(10) 0.0399(9) Uani 1 1 d . . .
H74 H 0.5935 0.1796 0.3945 0.048 Uiso 1 1 calc R . .
C75 C 0.5648(2) 0.1077(2) 0.43918(10) 0.0368(9) Uani 1 1 d . . .
H75 H 0.5280 0.0746 0.4214 0.044 Uiso 1 1 calc R . .
C76 C 0.88580(18) 0.35241(18) 0.49028(9) 0.0214(6) Uani 1 1 d . . .
H76 H 0.9287 0.3299 0.5093 0.026 Uiso 1 1 calc R . .
C77 C 0.82094(18) 0.30229(19) 0.47640(9) 0.0231(6) Uani 1 1 d . . .
H77 H 0.8194 0.2472 0.4860 0.028 Uiso 1 1 calc R . .
C78 C 0.75808(18) 0.33342(19) 0.44826(9) 0.0227(6) Uani 1 1 d . . .
C79 C 0.76337(19) 0.4151(2) 0.43547(10) 0.0278(7) Uani 1 1 d . . .
H79 H 0.7218 0.4387 0.4161 0.033 Uiso 1 1 calc R . .
C80 C 0.83033(18) 0.46072(19) 0.45163(9) 0.0243(7) Uani 1 1 d . . .
H80 H 0.8328 0.5165 0.4432 0.029 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'
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'
Co Co 0.3494 0.9721 '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
O4 Co1 O4 180.00(6) . 3_566 ?
O4 Co1 N24 87.67(9) . 1_455 ?
O4 Co1 N24 92.33(9) 3_566 1_455 ?
O4 Co1 N24 92.33(9) . 3_666 ?
O4 Co1 N24 87.67(9) 3_566 3_666 ?
N24 Co1 N24 180.000(1) 1_455 3_666 ?
O4 Co1 N18 89.53(9) . 3_566 ?
O4 Co1 N18 90.47(9) 3_566 3_566 ?
N24 Co1 N18 91.67(9) 1_455 3_566 ?
N24 Co1 N18 88.33(9) 3_666 3_566 ?
O4 Co1 N18 90.47(9) . . ?
O4 Co1 N18 89.53(9) 3_566 . ?
N24 Co1 N18 88.33(9) 1_455 . ?
N24 Co1 N18 91.67(9) 3_666 . ?
N18 Co1 N18 180.00(12) 3_566 . ?
O2 Co2 O1 177.11(9) . . ?
O2 Co2 N7 88.06(9) . . ?
O1 Co2 N7 90.18(9) . . ?
O2 Co2 N9 88.64(10) . 2_645 ?
O1 Co2 N9 93.72(10) . 2_645 ?
N7 Co2 N9 92.14(10) . 2_645 ?
O2 Co2 N6 92.14(10) . . ?
O1 Co2 N6 85.53(9) . . ?
N7 Co2 N6 88.99(10) . . ?
N9 Co2 N6 178.65(10) 2_645 . ?
O2 Co2 N4 90.92(9) . 2_545 ?
O1 Co2 N4 90.87(9) . 2_545 ?
N7 Co2 N4 178.75(9) . 2_545 ?
N9 Co2 N4 87.11(10) 2_645 2_545 ?
N6 Co2 N4 91.77(10) . 2_545 ?
O3 Co3 O3 180.0 . 3_656 ?
O3 Co3 N16 88.18(9) . . ?
O3 Co3 N16 91.82(9) 3_656 . ?
O3 Co3 N16 91.82(9) . 3_656 ?
O3 Co3 N16 88.18(9) 3_656 3_656 ?
N16 Co3 N16 180.00(13) . 3_656 ?
O3 Co3 N22 88.86(9) . 3_656 ?
O3 Co3 N22 91.14(9) 3_656 3_656 ?
N16 Co3 N22 93.03(10) . 3_656 ?
N16 Co3 N22 86.97(10) 3_656 3_656 ?
O3 Co3 N22 91.14(9) . . ?
O3 Co3 N22 88.86(9) 3_656 . ?
N16 Co3 N22 86.97(10) . . ?
N16 Co3 N22 93.03(10) 3_656 . ?
N22 Co3 N22 180.00(12) 3_656 . ?
O1B Cl1 O1D 117.6(3) . . ?
O1B Cl1 O1A 110.3(2) . . ?
O1D Cl1 O1A 111.6(3) . . ?
O1B Cl1 O1C 105.9(3) . . ?
O1D Cl1 O1C 105.9(3) . . ?
O1A Cl1 O1C 104.4(3) . . ?
O2B Cl2 O2D 110.9(2) . . ?
O2B Cl2 O2A 109.97(18) . . ?
O2D Cl2 O2A 110.5(2) . . ?
O2B Cl2 O2C 109.5(2) . . ?
O2D Cl2 O2C 108.2(2) . . ?
O2A Cl2 O2C 107.7(2) . . ?
O3D Cl3 O3C 111.8(3) . . ?
O3D Cl3 O3B 116.8(4) . . ?
O3C Cl3 O3B 106.3(4) . . ?
O3D Cl3 O3A 107.7(4) . . ?
O3C Cl3 O3A 106.8(3) . . ?
O3B Cl3 O3A 107.0(3) . . ?
O4C Cl4 O4D 109.7(2) . . ?
O4C Cl4 O4A 111.20(19) . . ?
O4D Cl4 O4A 110.17(18) . . ?
O4C Cl4 O4B 108.3(2) . . ?
O4D Cl4 O4B 108.2(2) . . ?
O4A Cl4 O4B 109.2(2) . . ?
C1 N1 C5 115.9(3) . . ?
C3 N2 C8 130.9(3) . . ?
C6 N3 C10 116.2(3) . . ?
C15 N4 C11 115.1(3) . . ?
C15 N4 Co2 120.7(2) . 2 ?
C11 N4 Co2 124.0(2) . 2 ?
C13 N5 C18 130.2(3) . . ?
C16 N6 C20 115.8(3) . . ?
C16 N6 Co2 122.4(2) . . ?
C20 N6 Co2 121.5(2) . . ?
C21 N7 C25 115.6(3) . . ?
C21 N7 Co2 124.9(2) . . ?
C25 N7 Co2 119.3(2) . . ?
C23 N8 C28 129.5(3) . . ?
C26 N9 C30 115.2(3) . . ?
C26 N9 Co2 124.7(2) . 2_655 ?
C30 N9 Co2 120.1(2) . 2_655 ?
C35 N10 C31 115.6(3) . . ?
C33 N11 C38 130.2(3) . . ?
C40 N12 C36 116.0(4) . . ?
C41 N13 C45 115.3(3) . . ?
C43 N14 C48 129.8(3) . . ?
C46 N15 C50 115.5(3) . . ?
C55 N16 C51 115.2(3) . . ?
C55 N16 Co3 121.9(2) . . ?
C51 N16 Co3 122.9(2) . . ?
C58 N17 C53 128.9(3) . . ?
C56 N18 C60 115.6(3) . . ?
C56 N18 Co1 123.7(2) . . ?
C60 N18 Co1 120.58(19) . . ?
C65 N19 C61 115.4(4) . . ?
C63 N20 C68 132.0(3) . . ?
C66 N21 C70 115.0(3) . . ?
C71 N22 C75 115.9(3) . . ?
C71 N22 Co3 124.8(2) . . ?
C75 N22 Co3 118.9(2) . . ?
C73 N23 C78 128.2(3) . . ?
C80 N24 C76 116.1(3) . . ?
C80 N24 Co1 123.9(2) . 1_655 ?
C76 N24 Co1 119.9(2) . 1_655 ?
N1 C1 C2 124.1(4) . . ?
C1 C2 C3 119.6(4) . . ?
N2 C3 C4 125.2(3) . . ?
N2 C3 C2 117.6(3) . . ?
C4 C3 C2 117.2(3) . . ?
C5 C4 C3 118.2(4) . . ?
N1 C5 C4 125.0(4) . . ?
N3 C6 C7 123.7(3) . . ?
C6 C7 C8 119.7(3) . . ?
N2 C8 C9 125.5(3) . . ?
N2 C8 C7 117.8(3) . . ?
C9 C8 C7 116.7(3) . . ?
C10 C9 C8 119.2(4) . . ?
N3 C10 C9 124.5(4) . . ?
N4 C11 C12 124.5(3) . . ?
C11 C12 C13 119.8(3) . . ?
C14 C13 N5 125.3(3) . . ?
C14 C13 C12 116.3(3) . . ?
N5 C13 C12 118.4(3) . . ?
C13 C14 C15 119.9(3) . . ?
N4 C15 C14 124.4(3) . . ?
N6 C16 C17 124.5(3) . . ?
C16 C17 C18 119.2(3) . . ?
C17 C18 N5 124.8(3) . . ?
C17 C18 C19 116.9(3) . . ?
N5 C18 C19 118.2(3) . . ?
C20 C19 C18 119.5(3) . . ?
N6 C20 C19 124.0(3) . . ?
N7 C21 C22 124.6(3) . . ?
C21 C22 C23 119.1(3) . . ?
N8 C23 C24 124.8(3) . . ?
N8 C23 C22 118.1(3) . . ?
C24 C23 C22 117.1(3) . . ?
C25 C24 C23 119.2(3) . . ?
N7 C25 C24 124.3(3) . . ?
N9 C26 C27 125.0(3) . . ?
C26 C27 C28 118.9(3) . . ?
C27 C28 C29 117.1(3) . . ?
C27 C28 N8 125.2(3) . . ?
C29 C28 N8 117.6(3) . . ?
C30 C29 C28 119.4(3) . . ?
N9 C30 C29 124.2(3) . . ?
N10 C31 C32 124.3(3) . . ?
C31 C32 C33 119.5(3) . . ?
N11 C33 C34 125.3(3) . . ?
N11 C33 C32 118.0(3) . . ?
C34 C33 C32 116.6(3) . . ?
C35 C34 C33 119.0(3) . . ?
N10 C35 C34 125.0(3) . . ?
N12 C36 C37 124.8(4) . . ?
C36 C37 C38 118.6(4) . . ?
C37 C38 N11 124.9(3) . . ?
C37 C38 C39 117.5(3) . . ?
N11 C38 C39 117.4(3) . . ?
C40 C39 C38 119.0(4) . . ?
N12 C40 C39 124.0(4) . . ?
N13 C41 C42 125.1(4) . . ?
C41 C42 C43 118.8(3) . . ?
N14 C43 C44 118.8(3) . . ?
N14 C43 C42 124.3(3) . . ?
C44 C43 C42 116.8(3) . . ?
C45 C44 C43 119.4(3) . . ?
N13 C45 C44 124.6(3) . . ?
N15 C46 C47 125.3(4) . . ?
C46 C47 C48 118.4(4) . . ?
C47 C48 N14 124.2(3) . . ?
C47 C48 C49 117.2(3) . . ?
N14 C48 C49 118.5(3) . . ?
C50 C49 C48 119.1(4) . . ?
N15 C50 C49 124.4(4) . . ?
N16 C51 C52 124.5(3) . . ?
C51 C52 C53 119.2(3) . . ?
N17 C53 C52 124.9(3) . . ?
N17 C53 C54 118.0(3) . . ?
C52 C53 C54 117.1(3) . . ?
C55 C54 C53 119.0(3) . . ?
N16 C55 C54 124.8(3) . . ?
N18 C56 C57 124.8(3) . . ?
C56 C57 C58 118.9(3) . . ?
N17 C58 C57 124.9(3) . . ?
N17 C58 C59 117.7(3) . . ?
C57 C58 C59 117.4(3) . . ?
C60 C59 C58 119.5(3) . . ?
N18 C60 C59 123.7(3) . . ?
N19 C61 C62 124.8(4) . . ?
C61 C62 C63 119.0(4) . . ?
C64 C63 N20 126.0(4) . . ?
C64 C63 C62 117.3(4) . . ?
N20 C63 C62 116.6(4) . . ?
C63 C64 C65 118.3(4) . . ?
N19 C65 C64 125.2(4) . . ?
N21 C66 C67 125.7(4) . . ?
C66 C67 C68 118.1(4) . . ?
N20 C68 C67 125.0(3) . . ?
N20 C68 C69 117.6(3) . . ?
C67 C68 C69 117.2(3) . . ?
C70 C69 C68 119.6(4) . . ?
N21 C70 C69 124.4(4) . . ?
N22 C71 C72 124.5(3) . . ?
C71 C72 C73 118.9(3) . . ?
C74 C73 N23 118.5(3) . . ?
C74 C73 C72 117.4(3) . . ?
N23 C73 C72 124.1(3) . . ?
C75 C74 C73 119.4(3) . . ?
N22 C75 C74 123.9(3) . . ?
N24 C76 C77 124.0(3) . . ?
C76 C77 C78 119.1(3) . . ?
C77 C78 N23 123.6(3) . . ?
C77 C78 C79 118.0(3) . . ?
N23 C78 C79 118.4(3) . . ?
C80 C79 C78 118.6(3) . . ?
N24 C80 C79 124.2(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
Co1 O4 2.141(2) . ?
Co1 O4 2.141(2) 3_566 ?
Co1 N24 2.154(2) 1_455 ?
Co1 N24 2.154(2) 3_666 ?
Co1 N18 2.174(2) 3_566 ?
Co1 N18 2.174(2) . ?
Co2 O2 2.094(2) . ?
Co2 O1 2.098(2) . ?
Co2 N7 2.161(2) . ?
Co2 N9 2.163(3) 2_645 ?
Co2 N6 2.163(3) . ?
Co2 N4 2.183(2) 2_545 ?
Co3 O3 2.144(2) . ?
Co3 O3 2.144(2) 3_656 ?
Co3 N16 2.159(2) . ?
Co3 N16 2.159(2) 3_656 ?
Co3 N22 2.169(2) 3_656 ?
Co3 N22 2.169(2) . ?
Cl1 O1B 1.377(3) . ?
Cl1 O1D 1.378(5) . ?
Cl1 O1A 1.440(4) . ?
Cl1 O1C 1.484(4) . ?
Cl2 O2B 1.409(3) . ?
Cl2 O2D 1.422(3) . ?
Cl2 O2A 1.434(3) . ?
Cl2 O2C 1.447(3) . ?
Cl3 O3D 1.370(4) . ?
Cl3 O3C 1.393(4) . ?
Cl3 O3B 1.399(4) . ?
Cl3 O3A 1.416(4) . ?
Cl4 O4C 1.415(3) . ?
Cl4 O4D 1.427(3) . ?
Cl4 O4A 1.431(3) . ?
Cl4 O4B 1.434(3) . ?
O3WA O3WB 0.852(17) . ?
O4WA O4WB 0.871(16) . ?
N1 C1 1.333(5) . ?
N1 C5 1.336(5) . ?
N2 C3 1.379(5) . ?
N2 C8 1.386(4) . ?
N3 C6 1.330(5) . ?
N3 C10 1.335(5) . ?
N4 C15 1.334(4) . ?
N4 C11 1.337(4) . ?
N4 Co2 2.183(2) 2 ?
N5 C13 1.379(4) . ?
N5 C18 1.386(4) . ?
N6 C16 1.329(4) . ?
N6 C20 1.342(4) . ?
N7 C21 1.338(4) . ?
N7 C25 1.346(4) . ?
N8 C23 1.377(4) . ?
N8 C28 1.388(4) . ?
N9 C26 1.333(4) . ?
N9 C30 1.338(4) . ?
N9 Co2 2.163(3) 2_655 ?
N10 C35 1.335(5) . ?
N10 C31 1.336(5) . ?
N11 C33 1.382(4) . ?
N11 C38 1.392(4) . ?
N12 C40 1.338(6) . ?
N12 C36 1.338(6) . ?
N13 C41 1.338(5) . ?
N13 C45 1.338(5) . ?
N14 C43 1.381(4) . ?
N14 C48 1.386(4) . ?
N15 C46 1.326(5) . ?
N15 C50 1.334(6) . ?
N16 C55 1.336(4) . ?
N16 C51 1.343(4) . ?
N17 C58 1.383(4) . ?
N17 C53 1.386(4) . ?
N18 C56 1.340(4) . ?
N18 C60 1.354(4) . ?
N19 C65 1.331(6) . ?
N19 C61 1.336(6) . ?
N20 C63 1.386(4) . ?
N20 C68 1.390(4) . ?
N21 C66 1.334(5) . ?
N21 C70 1.341(5) . ?
N22 C71 1.340(4) . ?
N22 C75 1.344(4) . ?
N23 C73 1.390(4) . ?
N23 C78 1.391(4) . ?
N24 C80 1.340(4) . ?
N24 C76 1.348(4) . ?
N24 Co1 2.154(2) 1_655 ?
C1 C2 1.371(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.383(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.376(5) . ?
C11 C12 1.372(5) . ?
C12 C13 1.393(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.381(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.393(4) . ?
C19 C20 1.373(4) . ?
C21 C22 1.368(4) . ?
C22 C23 1.400(5) . ?
C23 C24 1.389(4) . ?
C24 C25 1.374(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.386(5) . ?
C29 C30 1.383(5) . ?
C31 C32 1.376(5) . ?
C32 C33 1.399(5) . ?
C33 C34 1.398(5) . ?
C34 C35 1.375(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.402(5) . ?
C39 C40 1.379(5) . ?
C41 C42 1.378(5) . ?
C42 C43 1.401(5) . ?
C43 C44 1.395(5) . ?
C44 C45 1.377(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.386(5) . ?
C48 C49 1.398(5) . ?
C49 C50 1.375(5) . ?
C51 C52 1.378(4) . ?
C52 C53 1.389(4) . ?
C53 C54 1.393(4) . ?
C54 C55 1.379(4) . ?
C56 C57 1.381(4) . ?
C57 C58 1.391(4) . ?
C58 C59 1.396(4) . ?
C59 C60 1.381(4) . ?
C61 C62 1.372(6) . ?
C62 C63 1.403(5) . ?
C63 C64 1.386(6) . ?
C64 C65 1.388(5) . ?
C66 C67 1.381(5) . ?
C67 C68 1.391(5) . ?
C68 C69 1.393(5) . ?
C69 C70 1.373(5) . ?
C71 C72 1.384(4) . ?
C72 C73 1.395(4) . ?
C73 C74 1.390(4) . ?
C74 C75 1.384(5) . ?
C76 C77 1.380(4) . ?
C77 C78 1.386(4) . ?
C78 C79 1.398(4) . ?
C79 C80 1.382(4) . ?
