#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320589.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_4320589
loop_
_publ_author_name
'David M. L. Goodgame'
'David A. Grachvogel'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Heterometallic Network Complexes of the Ambidentate, Extended-Reach
 Linear Ligand 1-(4'-pyridyl)pyridin-4-one
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6180
_journal_page_last               6185
_journal_paper_doi               10.1021/ic010590h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C91 H88 Co3 Dy2 N28 O29 S8'
_chemical_formula_weight         2796.16
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   34.565(7)
_cell_length_b                   17.060(2)
_cell_length_c                   12.646(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.99
_cell_volume                     7346(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6833
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        27.49
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2806
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_obs          0.0633
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0822P)²+15.2305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1729
_refine_ls_wR_factor_obs         0.1482
_reflns_number_observed          5171
_reflns_number_total             6715
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010590h_2.cif
_cod_data_source_block           DJW9908
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+15.2305P] 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^)+(0.0822P)^2^+15.2305P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7346.8(21)
_cod_original_formula_sum        'C91 H88 N28 O29 S8 Co3 Dy2'
_cod_database_code               4320589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Dy Dy 0.760587(14) 0.39337(3) 0.06605(6) 0.0380(2) Uani 1 d . .
Co1 Co 1.0000 0.8929(3) 0.5000 0.0331(5) Uani 1 d S .
Co2 Co 0.5000 -0.1094(2) 0.0000 0.0275(4) Uani 1 d S .
N1 N 0.9600(5) 0.8035(9) 0.4192(15) 0.037(4) Uani 1 d . .
C2 C 0.9518(4) 0.7391(7) 0.4766(13) 0.038(3) Uani 1 d . .
H2A H 0.9618(4) 0.7362(7) 0.5505(13) 0.046 Uiso 1 calc R .
C3 C 0.9295(5) 0.6794(9) 0.4279(15) 0.048(4) Uani 1 d . .
H3A H 0.9251(5) 0.6344(9) 0.4671(15) 0.058 Uiso 1 calc R .
C4 C 0.9133(5) 0.6854(9) 0.3200(14) 0.038(4) Uani 1 d . .
C5 C 0.9211(4) 0.7512(8) 0.2632(12) 0.036(3) Uani 1 d . .
H5A H 0.9107(4) 0.7564(8) 0.1898(12) 0.043 Uiso 1 calc R .
C6 C 0.9445(4) 0.8087(8) 0.3170(14) 0.041(3) Uani 1 d . .
H6A H 0.9496(4) 0.8537(8) 0.2789(14) 0.049 Uiso 1 calc R .
N7 N 0.8910(4) 0.6218(7) 0.2651(11) 0.040(3) Uani 1 d . .
C8 C 0.9056(4) 0.5471(9) 0.2792(15) 0.048(4) Uani 1 d . .
H8A H 0.9305(4) 0.5388(9) 0.3214(15) 0.057 Uiso 1 calc R .
C9 C 0.8847(4) 0.4850(8) 0.2330(16) 0.048(4) Uani 1 d . .
H9A H 0.8952(4) 0.4343(8) 0.2450(16) 0.058 Uiso 1 calc R .
C10 C 0.8473(4) 0.4944(7) 0.1671(13) 0.033(3) Uani 1 d . .
O10 O 0.8266(3) 0.4356(6) 0.1292(11) 0.054(3) Uani 1 d . .
C11 C 0.8333(5) 0.5714(9) 0.1550(16) 0.047(4) Uani 1 d . .
H11A H 0.8081(5) 0.5811(9) 0.1159(16) 0.056 Uiso 1 calc R .
C12 C 0.8565(4) 0.6343(8) 0.2005(15) 0.043(4) Uani 1 d . .
H12A H 0.8478(4) 0.6859(8) 0.1855(15) 0.051 Uiso 1 calc R .
N13 N 0.9576(5) -0.0199(10) 0.4309(15) 0.043(4) Uani 1 d . .
C14 C 0.9190(4) -0.0336(7) 0.4307(13) 0.039(3) Uani 1 d . .
H14A H 0.9119(4) -0.0777(7) 0.4675(13) 0.047 Uiso 1 calc R .
C15 C 0.8893(4) 0.0148(8) 0.3784(13) 0.038(3) Uani 1 d . .
H15A H 0.8629(4) 0.0042(8) 0.3822(13) 0.046 Uiso 1 calc R .
C16 C 0.8989(5) 0.0777(9) 0.3215(15) 0.041(4) Uani 1 d . .
C17 C 0.9382(5) 0.0937(8) 0.3212(14) 0.044(4) Uani 1 d . .
H17A H 0.9457(5) 0.1383(8) 0.2858(14) 0.053 Uiso 1 calc R .
C18 C 0.9666(4) 0.0425(8) 0.3743(15) 0.047(4) Uani 1 d . .
H18A H 0.9931(4) 0.0520(8) 0.3706(15) 0.057 Uiso 1 calc R .
N19 N 0.8692(4) 0.1267(7) 0.2645(12) 0.040(3) Uani 1 d . .
C20 C 0.8369(4) 0.0955(7) 0.2052(13) 0.037(3) Uani 1 d . .
H20A H 0.8346(4) 0.0406(7) 0.2014(13) 0.044 Uiso 1 calc R .
C21 C 0.8077(4) 0.1392(8) 0.1510(14) 0.039(3) Uani 1 d . .
H21A H 0.7852(4) 0.1146(8) 0.1126(14) 0.047 Uiso 1 calc R .
C22 C 0.8105(5) 0.2232(7) 0.1515(14) 0.037(3) Uani 1 d . .
O22 O 0.7846(3) 0.2658(5) 0.0963(10) 0.044(3) Uani 1 d . .
C23 C 0.8447(5) 0.2545(8) 0.2116(16) 0.045(4) Uani 1 d . .
H23A H 0.8486(5) 0.3090(8) 0.2128(16) 0.054 Uiso 1 calc R .
C24 C 0.8732(5) 0.2057(9) 0.2704(17) 0.048(4) Uani 1 d . .
H24A H 0.8953(5) 0.2278(9) 0.3140(17) 0.058 Uiso 1 calc R .
N25 N 0.5446(4) -0.0179(8) 0.0337(14) 0.031(4) Uani 1 d . .
C26 C 0.5439(4) 0.0410(8) -0.0374(14) 0.040(3) Uani 1 d . .
H26A H 0.5249(4) 0.0404(8) -0.1001(14) 0.048 Uiso 1 calc R .
C27 C 0.5703(4) 0.1022(8) -0.0214(14) 0.043(4) Uani 1 d . .
H27A H 0.5696(4) 0.1422(8) -0.0727(14) 0.051 Uiso 1 calc R .
C28 C 0.5987(5) 0.1036(9) 0.0740(15) 0.040(4) Uani 1 d . .
C29 C 0.5985(5) 0.0435(9) 0.1494(15) 0.049(4) Uani 1 d . .
H29A H 0.6169(5) 0.0424(9) 0.2134(15) 0.059 Uiso 1 calc R .
C30 C 0.5703(4) -0.0140(8) 0.1263(13) 0.038(3) Uani 1 d . .
H30A H 0.5690(4) -0.0528(8) 0.1784(13) 0.045 Uiso 1 calc R .
N31 N 0.6270(4) 0.1665(7) 0.0915(12) 0.039(3) Uani 1 d . .
C32 C 0.6137(5) 0.2428(10) 0.0791(23) 0.079(8) Uani 1 d U .
H32A H 0.5868(5) 0.2532(10) 0.0578(23) 0.095 Uiso 1 calc R .
C33 C 0.6389(5) 0.3003(10) 0.0974(26) 0.090(9) Uani 1 d U .
H33A H 0.6292(5) 0.3514(10) 0.1021(26) 0.108 Uiso 1 calc R .
O34 O 0.7046(3) 0.3471(6) 0.1242(11) 0.049(3) Uani 1 d . .
C34 C 0.6798(4) 0.2897(9) 0.1104(14) 0.037(4) Uani 1 d . .
C35 C 0.6912(6) 0.2114(10) 0.1254(22) 0.070(7) Uani 1 d . .
H35A H 0.7181(6) 0.1993(10) 0.1430(22) 0.084 Uiso 1 calc R .
C36 C 0.6645(5) 0.1522(9) 0.1152(19) 0.058(6) Uani 1 d . .
H36A H 0.6733(5) 0.1001(9) 0.1254(19) 0.070 Uiso 1 calc R .
N37 N 0.5468(5) 0.8056(10) 0.0325(16) 0.041(4) Uani 1 d . .
C38 C 0.5817(4) 0.8224(8) -0.0048(13) 0.038(3) Uani 1 d . .
H38A H 0.5823(4) 0.8660(8) -0.0499(13) 0.046 Uiso 1 calc R .
C39 C 0.6153(4) 0.7784(8) 0.0213(13) 0.038(3) Uani 1 d . .
H39A H 0.6388(4) 0.7936(8) -0.0005(13) 0.046 Uiso 1 calc R .
C40 C 0.6133(5) 0.7111(9) 0.0808(15) 0.041(4) Uani 1 d . .
C41 C 0.5804(4) 0.6931(8) 0.1179(15) 0.041(4) Uani 1 d . .
H41A H 0.5790(4) 0.6482(8) 0.1602(15) 0.050 Uiso 1 calc R .
C42 C 0.5476(4) 0.7442(8) 0.0913(16) 0.045(4) Uani 1 d . .
H42A H 0.5247(4) 0.7321(8) 0.1190(16) 0.055 Uiso 1 calc R .
N43 N 0.6471(4) 0.6607(7) 0.1046(12) 0.042(3) Uani 1 d . .
C44 C 0.6837(4) 0.6901(8) 0.1224(13) 0.037(3) Uani 1 d . .
H44A H 0.6869(4) 0.7446(8) 0.1301(13) 0.045 Uiso 1 calc R .
C45 C 0.7167(4) 0.6439(8) 0.1300(15) 0.045(4) Uani 1 d . .
H45A H 0.7418(4) 0.6668(8) 0.1418(15) 0.053 Uiso 1 calc R .
C46 C 0.7124(5) 0.5599(8) 0.1195(13) 0.037(3) Uani 1 d . .
O46 O 0.7424(3) 0.5168(5) 0.1186(11) 0.048(3) Uani 1 d . .
C47 C 0.6742(5) 0.5331(9) 0.1071(19) 0.055(6) Uani 1 d . .
H47A H 0.6698(5) 0.4787(9) 0.1068(19) 0.066 Uiso 1 calc R .
C48 C 0.6427(5) 0.5817(10) 0.0955(16) 0.053(5) Uani 1 d . .
H48A H 0.6173(5) 0.5603(10) 0.0808(16) 0.064 Uiso 1 calc R .
N50 N 0.9734(3) 0.8911(14) 0.6316(11) 0.048(3) Uani 1 d . .
C51 C 0.9543(5) 0.9156(11) 0.6941(16) 0.061(6) Uani 1 d . .
S52 S 0.9266(4) 0.9484(10) 0.7778(12) 0.185(6) Uani 1 d . .
N53 N 0.5067(3) -0.1138(10) -0.1543(10) 0.035(3) Uani 1 d . .
C54 C 0.5160(5) -0.1342(10) -0.2330(18) 0.056(5) Uani 1 d . .
S55 S 0.5330(2) -0.1687(5) -0.3403(6) 0.095(2) Uani 1 d . .
N56 N 0.7998(5) 0.4424(10) -0.1191(15) 0.057(4) Uani 1 d . .
O57 O 0.7826(3) 0.4936(6) -0.0676(13) 0.061(3) Uani 1 d . .
O58 O 0.7972(4) 0.3724(6) -0.0830(13) 0.055(4) Uani 1 d . .
O59 O 0.8191(6) 0.4584(10) -0.1844(16) 0.094(6) Uani 1 d . .
N60 N 0.6990(5) 0.3568(13) -0.1274(17) 0.065(5) Uani 1 d . .
O61 O 0.7062(4) 0.4253(10) -0.0881(15) 0.067(5) Uani 1 d . .
O62 O 0.7201(4) 0.3043(8) -0.0830(13) 0.065(4) Uani 1 d . .
O63 O 0.6740(6) 0.3445(16) -0.2040(16) 0.120(8) Uani 1 d . .
O64 O 0.7743(4) 0.3834(10) 0.2638(11) 0.064(4) Uani 1 d . .
Co3 Co 1.0000 0.7866(2) 0.0000 0.0552(8) Uani 1 d S .
N70 N 0.9582(5) 0.8512(10) 0.0390(16) 0.064(4) Uani 1 d . .
C71 C 0.9382(5) 0.9005(22) 0.0637(14) 0.067(5) Uani 1 d . .
S72 S 0.9084(3) 0.9604(6) 0.1025(6) 0.126(4) Uani 1 d U .
N73 N 1.0150(6) 0.7161(13) 0.1205(22) 0.075(6) Uani 1 d . .
C74 C 1.0156(5) 0.6741(12) 0.1957(19) 0.058(5) Uani 1 d . .
S75 S 1.0163(2) 0.6139(3) 0.2943(4) 0.0657(12) Uani 1 d . .
O80 O 0.4870(16) 0.5860(29) 0.0751(42) 0.168(17) Uani 0.65 d PU .
H80 H 0.4797(16) 0.5464(29) 0.0391(42) 0.251 Uiso 0.65 d PR .
C80 C 0.5131(20) 0.5650(40) 0.1586(56) 0.129(23) Uani 0.65 d PU .
H80A H 0.5365(20) 0.5953(40) 0.1546(56) 0.193 Uiso 0.65 d PR .
H80B H 0.5189(20) 0.5096(40) 0.1546(56) 0.193 Uiso 0.65 d PR .
H80C H 0.5043(20) 0.5760(40) 0.2259(56) 0.193 Uiso 0.65 d PR .
O81 O 0.5682(26) -0.0616(51) 0.4298(71) 0.190(32) Uiso 0.45 d P .
H81 H 0.5635(26) -0.0399(51) 0.4850(71) 0.286 Uiso 0.45 d PR .
C81 C 0.5977(38) -0.0538(81) 0.4576(105) 0.193(51) Uiso 0.45 d P .
H81A H 0.6019(38) -0.0677(81) 0.3861(105) 0.289 Uiso 0.45 d PR .
H81B H 0.6136(38) -0.0874(81) 0.5098(105) 0.289 Uiso 0.45 d PR .
H81C H 0.6052(38) 0.0004(81) 0.4722(105) 0.289 Uiso 0.45 d PR .
O82 O 1.0541(24) 0.1987(51) 0.4213(67) 0.162(28) Uiso 0.40 d P .
H82 H 1.0512(24) 0.1542(51) 0.3946(67) 0.244 Uiso 0.40 d PR .
C82 C 1.0862(22) 0.2161(47) 0.4648(64) 0.097(20) Uiso 0.40 d P .
H82A H 1.1009(22) 0.1918(47) 0.4148(64) 0.146 Uiso 0.40 d PR .
H82B H 1.0947(22) 0.1945(47) 0.5360(64) 0.146 Uiso 0.40 d PR .
H82C H 1.0907(22) 0.2722(47) 0.4663(64) 0.146 Uiso 0.40 d PR .
O90 O 0.7046(29) 0.5494(65) 0.5643(85) 0.218(40) Uiso 0.44 d P .
O91 O 0.7245(29) 0.4803(64) 0.6219(81) 0.211(36) Uiso 0.44 d P .
O92 O 0.8506(31) 0.1506(68) 0.6023(91) 0.217(41) Uiso 0.41 d P .
O93 O 0.8363(36) -0.0783(80) 0.6345(102) 0.211(53) Uiso 0.31 d P .
O94 O 0.6576(63) 0.2973(137) 0.4596(180) 0.218(85) Uiso 0.20 d P .
O95 O 0.7106(58) 0.2358(125) 0.6592(175) 0.196(74) Uiso 0.20 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
O34 Dy O46 86.3(4) . . ?
O34 Dy O22 85.6(4) . . ?
O46 Dy O22 154.4(4) . . ?
O34 Dy O10 142.6(5) . . ?
O46 Dy O10 85.5(3) . . ?
O22 Dy O10 86.2(3) . . ?
O34 Dy O64 71.5(4) . . ?
O46 Dy O64 77.7(5) . . ?
O22 Dy O64 76.7(5) . . ?
O10 Dy O64 71.1(5) . . ?
O34 Dy O58 139.1(4) . . ?
O46 Dy O58 123.2(4) . . ?
O22 Dy O58 77.1(4) . . ?
O10 Dy O58 73.4(5) . . ?
O64 Dy O58 136.7(5) . . ?
O34 Dy O61 76.6(5) . . ?
O46 Dy O61 79.8(5) . . ?
O22 Dy O61 121.6(5) . . ?
O10 Dy O61 137.2(5) . . ?
O64 Dy O61 141.7(5) . . ?
O58 Dy O61 81.5(6) . . ?
O34 Dy O57 141.2(4) . . ?
O46 Dy O57 73.4(4) . . ?
O22 Dy O57 125.6(4) . . ?
O10 Dy O57 69.6(4) . . ?
O64 Dy O57 132.4(5) . . ?
O58 Dy O57 49.9(4) . . ?
O61 Dy O57 67.6(5) . . ?
O34 Dy O62 70.2(5) . . ?
O46 Dy O62 126.3(4) . . ?
O22 Dy O62 73.1(4) . . ?
O10 Dy O62 140.5(4) . . ?
O64 Dy O62 132.3(5) . . ?
O58 Dy O62 69.4(5) . . ?
O61 Dy O62 48.5(5) . . ?
O57 Dy O62 95.3(5) . . ?
N50 Co1 N50 178.3(14) 2_756 . ?
N50 Co1 N13 88.3(8) 2_756 2_766 ?
N50 Co1 N13 92.9(8) . 2_766 ?
N50 Co1 N13 92.9(8) 2_756 1_565 ?
N50 Co1 N13 88.3(8) . 1_565 ?
N13 Co1 N13 93.2(9) 2_766 1_565 ?
N50 Co1 N1 86.9(7) 2_756 . ?
N50 Co1 N1 91.9(7) . . ?
N13 Co1 N1 175.2(9) 2_766 . ?
N13 Co1 N1 87.7(4) 1_565 . ?
N50 Co1 N1 91.9(7) 2_756 2_756 ?
N50 Co1 N1 86.9(7) . 2_756 ?
N13 Co1 N1 87.7(4) 2_766 2_756 ?
N13 Co1 N1 175.2(9) 1_565 2_756 ?
N1 Co1 N1 91.7(9) . 2_756 ?
N53 Co2 N53 175.7(10) . 2_655 ?
N53 Co2 N37 87.2(7) . 1_545 ?
N53 Co2 N37 89.9(7) 2_655 1_545 ?
N53 Co2 N37 89.9(7) . 2_645 ?
N53 Co2 N37 87.2(7) 2_655 2_645 ?
N37 Co2 N37 95.7(10) 1_545 2_645 ?
N53 Co2 N25 91.2(6) . . ?
N53 Co2 N25 91.9(6) 2_655 . ?
N37 Co2 N25 87.8(4) 1_545 . ?
N37 Co2 N25 176.4(8) 2_645 . ?
N53 Co2 N25 91.9(6) . 2_655 ?
N53 Co2 N25 91.2(6) 2_655 2_655 ?
N37 Co2 N25 176.4(8) 1_545 2_655 ?
N37 Co2 N25 87.8(4) 2_645 2_655 ?
N25 Co2 N25 88.7(7) . 2_655 ?
C6 N1 C2 119.2(14) . . ?
C6 N1 Co1 122.0(12) . . ?
C2 N1 Co1 118.8(12) . . ?
C3 C2 N1 120.8(15) . . ?
C2 C3 C4 119.6(14) . . ?
C5 C4 C3 119.2(13) . . ?
C5 C4 N7 119.9(14) . . ?
C3 C4 N7 120.8(14) . . ?
C6 C5 C4 118.2(13) . . ?
N1 C6 C5 123.0(14) . . ?
C12 N7 C8 119.7(12) . . ?
C12 N7 C4 121.4(13) . . ?
C8 N7 C4 118.9(12) . . ?
C9 C8 N7 120.8(12) . . ?
C8 C9 C10 121.9(13) . . ?
O10 C10 C11 122.5(12) . . ?
O10 C10 C9 121.7(12) . . ?
C11 C10 C9 115.6(12) . . ?
C10 O10 Dy 143.3(9) . . ?
C10 C11 C12 120.8(13) . . ?
N7 C12 C11 120.9(13) . . ?
C18 N13 C14 116.9(15) . . ?
C18 N13 Co1 123.7(14) . 1_545 ?
C14 N13 Co1 118.7(12) . 1_545 ?
N13 C14 C15 122.9(14) . . ?
C16 C15 C14 119.4(14) . . ?
C15 C16 C17 118.9(14) . . ?
C15 C16 N19 120.7(14) . . ?
C17 C16 N19 120.5(14) . . ?
C16 C17 C18 118.9(14) . . ?
N13 C18 C17 122.8(15) . . ?
C20 N19 C24 119.6(13) . . ?
C20 N19 C16 120.6(12) . . ?
C24 N19 C16 119.8(14) . . ?
N19 C20 C21 122.9(12) . . ?
C20 C21 C22 120.4(14) . . ?
O22 C22 C23 122.3(12) . . ?
O22 C22 C21 121.9(14) . . ?
C23 C22 C21 115.7(13) . . ?
C22 O22 Dy 145.3(9) . . ?
C22 C23 C24 121.0(13) . . ?
N19 C24 C23 120.2(15) . . ?
C30 N25 C26 118.5(14) . . ?
C30 N25 Co2 123.0(10) . . ?
C26 N25 Co2 118.2(12) . . ?
N25 C26 C27 122.1(15) . . ?
C26 C27 C28 118.9(13) . . ?
C29 C28 C27 118.8(13) . . ?
C29 C28 N31 121.5(15) . . ?
C27 C28 N31 119.7(14) . . ?
C30 C29 C28 117.6(15) . . ?
N25 C30 C29 123.9(14) . . ?
C36 N31 C32 120.1(13) . . ?
C36 N31 C28 121.2(14) . . ?
C32 N31 C28 118.6(13) . . ?
C33 C32 N31 119.2(15) . . ?
C32 C33 C34 123.4(17) . . ?
C34 O34 Dy 141.5(11) . . ?
O34 C34 C35 122.9(14) . . ?
O34 C34 C33 123.2(14) . . ?
C35 C34 C33 113.1(15) . . ?
C36 C35 C34 121.9(16) . . ?
N31 C36 C35 121.0(14) . . ?
C42 N37 C38 115.5(14) . . ?
C42 N37 Co2 126.7(12) . 1_565 ?
C38 N37 Co2 117.5(11) . 1_565 ?
C39 C38 N37 123.3(14) . . ?
C38 C39 C40 117.8(14) . . ?
C41 C40 C39 120.4(14) . . ?
C41 C40 N43 119.8(14) . . ?
C39 C40 N43 119.7(15) . . ?
C40 C41 C42 117.8(13) . . ?
N37 C42 C41 124.9(14) . . ?
C44 N43 C48 118.2(13) . . ?
C44 N43 C40 121.3(13) . . ?
C48 N43 C40 120.0(15) . . ?
N43 C44 C45 122.9(13) . . ?
C44 C45 C46 119.5(14) . . ?
O46 C46 C47 124.9(13) . . ?
O46 C46 C45 120.3(14) . . ?
C47 C46 C45 114.8(14) . . ?
C46 O46 Dy 141.8(9) . . ?
C48 C47 C46 122.9(15) . . ?
C47 C48 N43 121.5(16) . . ?
C51 N50 Co1 156.8(19) . . ?
N50 C51 S52 178.2(17) . . ?
C54 N53 Co2 161.6(14) . . ?
N53 C54 S55 174.4(15) . . ?
O59 N56 O58 123.1(19) . . ?
O59 N56 O57 124.2(16) . . ?
O58 N56 O57 112.4(14) . . ?
N56 O57 Dy 95.4(9) . . ?
N56 O58 Dy 102.3(10) . . ?
O63 N60 O62 122.0(23) . . ?
O63 N60 O61 122.6(23) . . ?
O62 N60 O61 115.3(13) . . ?
N60 O61 Dy 100.0(9) . . ?
N60 O62 Dy 96.2(11) . . ?
N73 Co3 N73 103.4(12) 2_755 . ?
N73 Co3 N70 105.2(9) 2_755 2_755 ?
N73 Co3 N70 116.0(8) . 2_755 ?
N73 Co3 N70 116.0(8) 2_755 . ?
N73 Co3 N70 105.2(9) . . ?
N70 Co3 N70 111.1(10) 2_755 . ?
C71 N70 Co3 167.6(20) . . ?
N70 C71 S72 173.8(29) . . ?
C74 N73 Co3 165.4(18) . . ?
N73 C74 S75 177.5(19) . . ?
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
Dy O34 2.324(11) . ?
Dy O46 2.327(9) . ?
Dy O22 2.337(8) . ?
Dy O10 2.395(9) . ?
Dy O64 2.470(14) . ?
Dy O58 2.470(15) . ?
Dy O61 2.524(14) . ?
Dy O57 2.607(13) . ?
Dy O62 2.629(12) . ?
Co1 N50 2.035(15) 2_756 ?
Co1 N50 2.035(15) . ?
Co1 N13 2.17(2) 2_766 ?
Co1 N13 2.17(2) 1_565 ?
Co1 N1 2.19(2) . ?
Co1 N1 2.19(2) 2_756 ?
Co2 N53 2.006(13) . ?
Co2 N53 2.006(13) 2_655 ?
Co2 N37 2.16(2) 1_545 ?
Co2 N37 2.16(2) 2_645 ?
Co2 N25 2.183(15) . ?
Co2 N25 2.183(15) 2_655 ?
N1 C6 1.32(2) . ?
N1 C2 1.37(2) . ?
C2 C3 1.36(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.38(2) . ?
C4 N7 1.44(2) . ?
C5 C6 1.37(2) . ?
N7 C12 1.34(2) . ?
N7 C8 1.37(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.42(2) . ?
C10 O10 1.28(2) . ?
C10 C11 1.40(2) . ?
C11 C12 1.40(2) . ?
N13 C18 1.35(2) . ?
N13 C14 1.35(2) . ?
N13 Co1 2.17(2) 1_545 ?
C14 C15 1.39(2) . ?
C15 C16 1.36(2) . ?
C16 C17 1.39(2) . ?
C16 N19 1.42(2) . ?
C17 C18 1.40(2) . ?
N19 C20 1.34(2) . ?
N19 C24 1.36(2) . ?
C20 C21 1.34(2) . ?
C21 C22 1.44(2) . ?
C22 O22 1.27(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.40(2) . ?
N25 C30 1.34(2) . ?
N25 C26 1.35(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.42(2) . ?
C28 C29 1.40(2) . ?
C28 N31 1.44(2) . ?
C29 C30 1.38(2) . ?
N31 C36 1.30(2) . ?
N31 C32 1.38(2) . ?
C32 C33 1.31(2) . ?
C33 C34 1.41(2) . ?
O34 C34 1.29(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.36(3) . ?
N37 C42 1.28(2) . ?
N37 C38 1.40(2) . ?
N37 Co2 2.16(2) 1_565 ?
C38 C39 1.37(2) . ?
C39 C40 1.38(2) . ?
C40 C41 1.34(2) . ?
C40 N43 1.44(2) . ?
C41 C42 1.43(2) . ?
N43 C44 1.34(2) . ?
N43 C48 1.36(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.44(2) . ?
C46 O46 1.27(2) . ?
C46 C47 1.38(2) . ?
C47 C48 1.35(2) . ?
N50 C51 1.19(2) . ?
C51 S52 1.64(2) . ?
N53 C54 1.15(2) . ?
C54 S55 1.68(2) . ?
N56 O59 1.18(2) . ?
N56 O58 1.29(2) . ?
N56 O57 1.29(2) . ?
N60 O63 1.20(2) . ?
N60 O62 1.23(2) . ?
N60 O61 1.28(2) . ?
Co3 N73 1.94(3) 2_755 ?
Co3 N73 1.94(3) . ?
Co3 N70 1.947(15) 2_755 ?
Co3 N70 1.947(15) . ?
N70 C71 1.16(3) . ?
C71 S72 1.59(3) . ?
N73 C74 1.19(3) . ?
C74 S75 1.61(3) . ?
O80 C80 1.31(7) . ?
O81 C81 1.03(12) . ?
O82 C82 1.19(9) . ?
O90 O91 1.49(13) . ?
