#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:15:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350095.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_4350095
loop_
_publ_author_name
'Liberka, Michal'
'Kobylarczyk, Jedrzej'
'Muziol, Tadeusz M.'
'Ohkoshi, Shin-ichi'
'Chorazy, Szymon'
'Podgajny, Robert'
_publ_section_title
;
 A heterotrimetallic synthetic approach in versatile functionalization of
 nanosized {MxCu13--xW7}3+ and {M1Cu8W6} (M = Co, Ni, Mn, Fe)
 metal--cyanide magnetic clusters
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3104
_journal_paper_doi               10.1039/C9QI00898E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_sum            'C138 H168 Co Cu8 N72 O18 W6'
_chemical_formula_weight         4793.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-06-10T23:08:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.994(7)
_cell_angle_beta                 104.782(7)
_cell_angle_gamma                109.072(8)
_cell_formula_units_Z            1
_cell_length_a                   17.5625(7)
_cell_length_b                   17.6025(8)
_cell_length_c                   17.9412(7)
_cell_measurement_reflns_used    68489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.001
_cell_measurement_wavelength     0.71075
_cell_volume                     4939.1(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68489
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2347
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.536
_refine_diff_density_min         -6.024
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         22136
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1436P)²+132.1305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0
_reflns_number_gt                16858
_reflns_number_total             22136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00898e2.cif
_cod_data_source_block           Co1Cu8W6
_cod_database_code               4350095
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
W1 W 0.40065(4) 0.71565(4) 0.35810(3) 0.02127(16) Uani 1 1 d . . . . .
W2 W 0.55734(4) 0.68668(4) 0.78321(3) 0.02264(16) Uani 1 1 d . . . . .
W3 W 0.81438(4) 0.66854(4) 0.50599(3) 0.02168(16) Uani 1 1 d . . . . .
Cu3 Cu 0.26788(12) 0.67498(13) 0.59299(11) 0.0267(4) Uani 1 1 d . . . . .
Cu1 Cu 0.82810(12) 0.58601(13) 0.78502(11) 0.0281(4) Uani 1 1 d . . . . .
Co1 Co 0.5 0.5 0.5 0.0198(6) Uani 1 2 d S . P . .
Cu4 Cu 0.61210(11) 0.64829(12) 0.22069(10) 0.0243(4) Uani 1 1 d . . . . .
Cu2 Cu 0.70105(12) 0.88631(12) 0.61761(11) 0.0257(4) Uani 1 1 d . . . . .
O3 O 0.7346(18) 0.3976(19) 1.0761(18) 0.141(11) Uani 1 1 d . . . . .
O5 O 0.9479(11) 0.9501(11) 0.3455(10) 0.073(5) Uani 1 1 d . U . . .
O6 O 0.9532(18) 0.6586(18) 0.2534(17) 0.126(9) Uani 1 1 d . U . . .
N9 N 0.4353(10) 0.6727(11) 0.8982(9) 0.041(4) Uani 1 1 d . . . . .
N12 N 0.3780(8) 0.6910(10) 0.6714(8) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.7033(11) 0.7463(11) 0.9592(11) 0.049(4) Uani 1 1 d . . . . .
N10 N 0.5705(17) 0.8769(12) 0.8467(11) 0.076(7) Uani 1 1 d . . . . .
N13 N 0.7111(9) 0.6203(9) 0.7725(8) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.3266(8) 0.7036(9) 0.5106(8) 0.029(3) Uani 1 1 d . . . . .
N6 N 0.2390(9) 0.7802(10) 0.3360(8) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.3402(11) 0.7243(12) 0.1704(10) 0.049(4) Uani 1 1 d . . . . .
N5 N 0.5028(10) 0.9088(9) 0.3567(10) 0.040(4) Uani 1 1 d . . . . .
N1 N 0.5350(9) 0.6798(9) 0.2722(8) 0.031(3) Uani 1 1 d . . . . .
N3 N 0.5790(9) 0.8002(8) 0.5084(8) 0.030(3) Uani 1 1 d . . . . .
N21 N 1.0074(8) 0.7672(9) 0.6352(8) 0.030(3) Uani 1 1 d . . . . .
N20 N 0.8293(8) 0.6094(9) 0.6767(7) 0.030(3) Uani 1 1 d . . . . .
N18 N 0.7662(8) 0.8170(9) 0.5924(7) 0.028(3) Uani 1 1 d . . . . .
N19 N 0.6863(8) 0.6483(8) 0.3281(8) 0.027(3) Uani 1 1 d . . . . .
N23 N 0.8957(10) 0.8326(10) 0.4358(9) 0.040(4) Uani 1 1 d . . . . .
N22 N 0.9276(9) 0.6191(11) 0.4007(8) 0.041(4) Uani 1 1 d . . . . .
N14 N 0.5035(8) 0.5716(8) 0.6029(8) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.4450(8) 0.5679(8) 0.4324(7) 0.023(3) Uani 1 1 d . . . . .
N17 N 0.6175(8) 0.5825(8) 0.5084(7) 0.023(3) Uani 1 1 d . . . . .
N15 N 0.6599(8) 0.8128(8) 0.6880(7) 0.027(3) Uani 1 1 d . . . . .
N16 N 0.5248(8) 0.5072(10) 0.2012(8) 0.031(3) Uani 1 1 d . . . . .
N24 N 0.2445(9) 0.5342(9) 0.5500(8) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.7544(8) 0.4640(9) 0.7332(7) 0.025(3) Uani 1 1 d . . . . .
N27 N 0.8349(10) 0.5673(10) 0.8979(9) 0.041(4) Uani 1 1 d . . . . .
N26 N 0.9101(9) 0.7087(10) 0.8458(9) 0.040(4) Uani 1 1 d . . . . .
N25 N 0.9505(10) 0.5660(10) 0.8126(8) 0.041(4) Uani 1 1 d . . . . .
N28 N 0.6371(9) 0.9628(9) 0.6413(8) 0.031(3) Uani 1 1 d . . . . .
N29 N 0.8103(10) 0.9840(9) 0.7193(8) 0.036(3) Uani 1 1 d . . . . .
N30 N 0.7468(9) 0.9690(8) 0.5517(8) 0.028(3) Uani 1 1 d . . . . .
N31 N 0.2035(9) 0.6519(9) 0.6775(8) 0.034(3) Uani 1 1 d . . . . .
N32 N 0.2698(9) 0.8047(9) 0.6315(9) 0.034(3) Uani 1 1 d . . . . .
N33 N 0.1503(9) 0.6575(9) 0.5178(8) 0.033(3) Uani 1 1 d . . . . .
N34 N 0.5429(9) 0.6535(9) 0.1088(7) 0.027(3) Uani 1 1 d . . . . .
N35 N 0.6934(10) 0.7795(9) 0.2180(7) 0.033(3) Uani 1 1 d . . . . .
N36 N 0.6899(8) 0.6162(9) 0.1620(7) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.4806(12) 0.6781(12) 0.8621(11) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.5678(11) 0.8112(14) 0.8288(11) 0.043(5) Uani 1 1 d . . . . .
C11 C 0.6517(10) 0.7246(11) 0.8967(9) 0.032(4) Uani 1 1 d . . . . .
C12 C 0.4416(11) 0.6918(10) 0.7112(10) 0.030(3) Uani 1 1 d . U . . .
C13 C 0.6577(12) 0.6435(10) 0.7763(9) 0.032(4) Uani 1 1 d . . . . .
C3 C 0.5165(9) 0.7703(9) 0.4565(8) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.4893(9) 0.6916(10) 0.3032(9) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.3587(13) 0.7196(13) 0.2326(12) 0.043(5) Uani 1 1 d . . . . .
C6 C 0.2971(10) 0.7590(10) 0.3417(9) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.3563(10) 0.7111(11) 0.4592(9) 0.029(4) Uani 1 1 d . . . . .
C5 C 0.4656(11) 0.8408(12) 0.3581(10) 0.032(4) Uani 1 1 d . . . . .
C20 C 0.8239(10) 0.6278(10) 0.6149(9) 0.028(3) Uani 1 1 d . . . . .
C18 C 0.7870(10) 0.7658(10) 0.5676(9) 0.026(3) Uani 1 1 d . U . . .
C19 C 0.7300(8) 0.6532(10) 0.3890(7) 0.020(3) Uani 1 1 d . . . . .
C23 C 0.8682(13) 0.7770(15) 0.4632(11) 0.050(6) Uani 1 1 d . . . . .
C22 C 0.8909(9) 0.6382(11) 0.4394(8) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.9410(10) 0.7345(10) 0.5901(9) 0.025(3) Uani 1 1 d . U . . .
C17 C 0.6883(10) 0.6147(10) 0.5110(8) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.4308(9) 0.6190(9) 0.4064(8) 0.022(3) Uani 1 1 d . . . . .
C14 C 0.5213(9) 0.6115(10) 0.6677(11) 0.027(4) Uani 1 1 d . . . . .
C15 C 0.6254(9) 0.7668(9) 0.7210(9) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.4931(10) 0.4359(10) 0.2065(8) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.2225(11) 0.4628(14) 0.5296(9) 0.035(4) Uani 1 1 d . . . . .
C8 C 0.7042(11) 0.4000(10) 0.6991(9) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.7508(12) 0.5241(14) 0.9071(10) 0.045(5) Uani 1 1 d . . . . .
H32A H 0.7214 0.4715 0.868 0.067 Uiso 1 1 calc R U . . .
H32B H 0.7587 0.5138 0.9605 0.067 Uiso 1 1 calc R U . . .
H32C H 0.7167 0.5586 0.8989 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8813(12) 0.6479(14) 0.9567(11) 0.047(5) Uani 1 1 d . . . . .
H27A H 0.9398 0.6523 0.9836 0.057 Uiso 1 1 calc R U . . .
H27B H 0.8526 0.6501 0.9973 0.057 Uiso 1 1 calc R U . . .
C28 C 0.8850(13) 0.7200(14) 0.9179(10) 0.049(5) Uani 1 1 d . . . . .
H28A H 0.8287 0.7246 0.9037 0.059 Uiso 1 1 calc R U . . .
H28B H 0.9265 0.7716 0.9555 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8954(12) 0.7703(12) 0.8003(12) 0.043(4) Uani 1 1 d . . . . .
H33A H 0.9119 0.7633 0.7525 0.065 Uiso 1 1 calc R U . . .
H33B H 0.8352 0.7623 0.7855 0.065 Uiso 1 1 calc R U . . .
H33C H 0.9295 0.826 0.833 0.065 Uiso 1 1 calc R U . . .
C29 C 1.0004(13) 0.7159(14) 0.8647(13) 0.051(5) Uani 1 1 d . . . . .
H29A H 1.0345 0.7691 0.8558 0.061 Uiso 1 1 calc R U . . .
H29B H 1.0225 0.7162 0.9214 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0112(13) 0.6474(14) 0.8161(14) 0.052(5) Uani 1 1 d . . . . .
H30A H 1.0044 0.6561 0.7617 0.062 Uiso 1 1 calc R U . . .
H30B H 1.0695 0.649 0.8386 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9557(13) 0.5034(13) 0.7530(11) 0.046(5) Uani 1 1 d . . . . .
H31A H 0.9151 0.4488 0.7506 0.069 Uiso 1 1 calc R U . . .
H31B H 0.9423 0.5169 0.701 0.069 Uiso 1 1 calc R U . . .
H31C H 1.0133 0.503 0.7678 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9665(13) 0.5440(17) 0.8913(11) 0.056(6) Uani 1 1 d . . . . .
H25A H 1.0074 0.5932 0.9326 0.067 Uiso 1 1 calc R U . . .
H25B H 0.9916 0.5011 0.8908 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8846(13) 0.5124(15) 0.9101(12) 0.048(5) Uani 1 1 d . . . . .
H26A H 0.8495 0.4567 0.8762 0.057 Uiso 1 1 calc R U . . .
H26B H 0.8973 0.5072 0.9658 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8671(12) 0.9491(13) 0.7657(11) 0.045(5) Uani 1 1 d . . . . .
H41A H 0.899 0.9325 0.7336 0.067 Uiso 1 1 calc R U . . .
H41B H 0.9068 0.9907 0.8132 0.067 Uiso 1 1 calc R U . . .
H41C H 0.8334 0.9009 0.7811 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7604(13) 1.0103(12) 0.7644(11) 0.042(4) Uani 1 1 d . . . . .
H35A H 0.7986 1.0588 0.8077 0.051 Uiso 1 1 calc R U . . .
H35B H 0.7337 0.9652 0.7885 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6926(11) 1.0320(11) 0.7121(10) 0.033(4) Uani 1 1 d . . . . .
H34A H 0.7195 1.082 0.694 0.04 Uiso 1 1 calc R U . . .
H34B H 0.6571 1.0447 0.7429 0.04 Uiso 1 1 calc R U . . .
C40 C 0.5555(12) 0.9189(11) 0.6534(12) 0.037(4) Uani 1 1 d . . . . .
H40A H 0.566 0.8983 0.7019 0.056 Uiso 1 1 calc R U . . .
H40B H 0.5259 0.9568 0.6582 0.056 Uiso 1 1 calc R U . . .
H40C H 0.5205 0.8725 0.6082 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6199(11) 0.9939(10) 0.5669(9) 0.030(4) Uani 1 1 d . . . . .
H39A H 0.577 0.9485 0.5229 0.036 Uiso 1 1 calc R U . . .
H39B H 0.5974 1.038 0.5744 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7006(12) 1.0267(11) 0.5478(11) 0.037(4) Uani 1 1 d . . . . .
H38A H 0.6878 1.0374 0.4939 0.044 Uiso 1 1 calc R U . . .
H38B H 0.7378 1.0799 0.5854 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7384(12) 0.9283(13) 0.4716(10) 0.042(4) Uani 1 1 d . . . . .
H42A H 0.6782 0.8986 0.4417 0.062 Uiso 1 1 calc R U . . .
H42B H 0.764 0.9699 0.4445 0.062 Uiso 1 1 calc R U . . .
H42C H 0.7675 0.8892 0.4754 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8391(11) 1.0132(12) 0.5950(11) 0.038(4) Uani 1 1 d . . . . .
H37A H 0.8626 1.0586 0.5698 0.045 Uiso 1 1 calc R U . . .
H37B H 0.8688 0.9746 0.5909 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8561(12) 1.0490(11) 0.6828(10) 0.038(4) Uani 1 1 d . . . . .
H36A H 0.9178 1.07 0.711 0.045 Uiso 1 1 calc R U . . .
H36B H 0.8367 1.0957 0.6878 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1343(15) 0.7339(13) 0.5208(14) 0.054(5) Uani 1 1 d . . . . .
H46A H 0.0953 0.7332 0.5522 0.065 Uiso 1 1 calc R U . . .
H46B H 0.1053 0.7359 0.4664 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2127(12) 0.8107(13) 0.5559(13) 0.046(5) Uani 1 1 d . . . . .
H45A H 0.196 0.8585 0.5667 0.055 Uiso 1 1 calc R U . . .
H45B H 0.2442 0.8203 0.5172 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3517(11) 0.8710(13) 0.6505(11) 0.042(4) Uani 1 1 d . . . . .
H50A H 0.3732 0.8685 0.6053 0.064 Uiso 1 1 calc R U . . .
H50B H 0.3456 0.9241 0.6624 0.064 Uiso 1 1 calc R U . . .
H50C H 0.3916 0.8652 0.6967 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2303(15) 0.8011(13) 0.6940(11) 0.049(5) Uani 1 1 d . . . . .
H44A H 0.1701 0.7935 0.6709 0.058 Uiso 1 1 calc R U . . .
H44B H 0.2588 0.8544 0.7334 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2349(12) 0.7335(12) 0.7347(11) 0.040(4) Uani 1 1 d . U . . .
H43A H 0.2005 0.7293 0.7711 0.048 Uiso 1 1 calc R U . . .
H43B H 0.2945 0.7468 0.7668 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2265(12) 0.5924(13) 0.7214(11) 0.040(4) Uani 1 1 d . . . . .
H49A H 0.2877 0.6148 0.7488 0.06 Uiso 1 1 calc R U . . .
H49B H 0.1959 0.583 0.7602 0.06 Uiso 1 1 calc R U . . .
H49C H 0.2109 0.5401 0.6843 0.06 Uiso 1 1 calc R U . . .
C48 C 0.1124(12) 0.6234(17) 0.6344(13) 0.060(7) Uani 1 1 d . . . . .
H48A H 0.0815 0.5764 0.6542 0.073 Uiso 1 1 calc R U . . .
H48B H 0.0921 0.6685 0.6459 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0923(12) 0.5980(15) 0.5498(12) 0.052(6) Uani 1 1 d . . . . .
H47A H 0.0332 0.5926 0.5238 0.063 Uiso 1 1 calc R U . . .
H47B H 0.0958 0.5432 0.537 0.063 Uiso 1 1 calc R U . . .
C51 C 0.1342(10) 0.6167(11) 0.4333(8) 0.030(4) Uani 1 1 d . . . . .
H51A H 0.1452 0.5655 0.432 0.045 Uiso 1 1 calc R U . . .
H51B H 0.0751 0.6041 0.4025 0.045 Uiso 1 1 calc R U . . .
H51C H 0.172 0.654 0.4104 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5754(10) 0.6195(10) 0.0477(9) 0.028(3) Uani 1 1 d . . . . .
H57A H 0.527 0.5822 0.0016 0.034 Uiso 1 1 calc R U . . .
H57B H 0.6101 0.6652 0.0291 0.034 Uiso 1 1 calc R U . . .
C52 C 0.5583(11) 0.7427(11) 0.1138(10) 0.035(4) Uani 1 1 d . . . . .
H52A H 0.5288 0.76 0.1488 0.042 Uiso 1 1 calc R U . . .
H52B H 0.5336 0.7505 0.0605 0.042 Uiso 1 1 calc R U . . .
C58 C 0.4500(10) 0.6070(12) 0.0882(10) 0.033(4) Uani 1 1 d . . . . .
H58A H 0.439 0.5482 0.0847 0.049 Uiso 1 1 calc R U . . .
H58B H 0.4292 0.6273 0.1292 0.049 Uiso 1 1 calc R U . . .
H58C H 0.4207 0.6149 0.0372 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6530(13) 0.7983(13) 0.1455(9) 0.045(5) Uani 1 1 d . . . . .
H53A H 0.681 0.7895 0.1055 0.054 Uiso 1 1 calc R U . . .
H53B H 0.6592 0.8569 0.1556 0.054 Uiso 1 1 calc R U . . .
C59 C 0.7073(13) 0.8417(11) 0.2886(9) 0.037(4) Uani 1 1 d . . . . .
H59A H 0.7347 0.8269 0.3364 0.056 Uiso 1 1 calc R U . . .
H59B H 0.7439 0.896 0.2854 0.056 Uiso 1 1 calc R U . . .
H59C H 0.6527 0.8434 0.2906 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7730(11) 0.7674(11) 0.2190(11) 0.037(4) Uani 1 1 d . . . . .
H54A H 0.8004 0.7611 0.2721 0.044 Uiso 1 1 calc R U . . .
H54B H 0.8123 0.817 0.2088 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7270(10) 0.5598(11) 0.1981(10) 0.033(4) Uani 1 1 d . . . . .
H60A H 0.768 0.5892 0.2504 0.05 Uiso 1 1 calc R U . . .
H60B H 0.6818 0.5125 0.2035 0.05 Uiso 1 1 calc R U . . .
H60C H 0.7558 0.5404 0.1642 0.05 Uiso 1 1 calc R U . . .
C55 C 0.7581(12) 0.6915(12) 0.1571(12) 0.040(4) Uani 1 1 d . . . . .
H55A H 0.7419 0.7024 0.1036 0.048 Uiso 1 1 calc R U . . .
H55B H 0.8116 0.6814 0.1653 0.048 Uiso 1 1 calc R U . . .
C56 C 0.6281(11) 0.5729(13) 0.0832(11) 0.041(4) Uani 1 1 d . . . . .
H56A H 0.5897 0.5192 0.0873 0.049 Uiso 1 1 calc R U . . .
H56B H 0.6591 0.5615 0.0469 0.049 Uiso 1 1 calc R U . . .
C63 C 0.757(4) 0.344(3) 1.039(2) 0.17(2) Uani 1 1 d . . . . .
C65 C 0.9544(16) 1.0272(17) 0.392(2) 0.081(8) Uani 1 1 d . U . . .
C66 C 1.001(2) 0.740(2) 0.277(2) 0.104(11) Uani 1 1 d . U . . .
O1 O 0.113(4) 0.709(3) 0.123(3) 0.24(2) Uani 1 1 d . . . . .
O2 O 0.553(3) 1.074(2) 0.851(2) 0.091(10) Uani 0.6 1 d . U P A 1
C62 C 0.614(3) 1.047(2) 0.875(2) 0.063(9) Uani 0.6 1 d . U P A 1
O13 O 0.507(4) 1.005(4) 0.872(3) 0.11(2) Uani 0.4 1 d . U P B 2
C73 C 0.492(6) 1.069(6) 0.820(6) 0.10(2) Uani 0.4 1 d . U P B 2
O8 O 0.659(3) 0.995(3) 0.114(3) 0.092(12) Uani 0.5 1 d . U P . .
O9 O 0.885(3) 0.974(3) 0.197(3) 0.107(13) Uani 0.5 1 d D U P C 1
C74 C 0.850(5) 1.035(5) 0.196(5) 0.106(17) Uani 0.5 1 d D U P C 1
O14 O 0.890(6) 1.068(6) 0.194(6) 0.20(3) Uani 0.5 1 d D U P D 2
C69 C 0.829(7) 1.090(8) 0.145(7) 0.19(3) Uani 0.5 1 d D U P D 2
O7 O 0.697(4) 1.143(4) 0.092(3) 0.128(17) Uani 0.5 1 d . U P . .
C67 C 0.602(4) 1.143(3) 0.072(2) 0.071(11) Uani 0.5 1 d . U P . .
C68 C 0.633(4) 0.950(3) 0.032(3) 0.080(17) Uani 0.5 1 d . U P . .
O11 O 0.876(2) 0.848(2) 0.0796(18) 0.079(11) Uani 0.5 1 d D . P E 1
C71 C 0.958(3) 0.867(6) 0.128(5) 0.12(3) Uani 0.5 1 d D U P E 1
O12 O 1.006(3) 0.835(3) 0.120(3) 0.092(12) Uani 0.5 1 d D U P F 2
C72 C 1.045(5) 0.874(5) 0.069(4) 0.11(2) Uani 0.5 1 d D U P F 2
C61 C 0.105(3) 0.730(4) 0.056(2) 0.19(3) Uani 1 1 d . . . . .
O10 O 0.901(4) 1.027(4) -0.007(3) 0.14(2) Uani 0.5 1 d D U P . .
C70 C 0.827(4) 0.956(4) -0.037(4) 0.090(18) Uani 0.5 1 d D U P . .
C64 C 0.859(4) 0.469(2) 0.095(4) 0.098(12) Uani 0.5 1 d D U P . .
O4 O 0.888(2) 0.555(2) 0.1044(18) 0.059(7) Uani 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C5 W1 C4 109.0(6) . .
C5 W1 C2 137.5(6) . .
C4 W1 C2 75.1(6) . .
C5 W1 C3 69.1(6) . .
C4 W1 C3 76.9(5) . .
C2 W1 C3 71.1(6) . .
C5 W1 C8 148.9(6) . 2_666
C4 W1 C8 86.8(6) . 2_666
C2 W1 C8 71.5(6) . 2_666
C3 W1 C8 141.9(6) . 2_666
C5 W1 C6 80.0(6) . .
C4 W1 C6 70.1(6) . .
C2 W1 C6 136.2(6) . .
C3 W1 C6 123.5(6) . .
C8 W1 C6 80.7(6) 2_666 .
C5 W1 C1 84.6(6) . .
C4 W1 C1 146.2(6) . .
C2 W1 C1 74.3(6) . .
C3 W1 C1 79.8(5) . .
C8 W1 C1 96.9(6) 2_666 .
C6 W1 C1 143.7(6) . .
C5 W1 C7 76.7(7) . .
C4 W1 C7 140.7(6) . .
C2 W1 C7 127.5(7) . .
C3 W1 C7 137.0(6) . .
C8 W1 C7 74.4(7) 2_666 .
C6 W1 C7 73.0(6) . .
C1 W1 C7 71.6(6) . .
C16 W2 C14 73.8(5) 2_666 .
C16 W2 C11 93.4(6) 2_666 .
C14 W2 C11 142.0(6) . .
C16 W2 C12 97.3(6) 2_666 .
C14 W2 C12 70.7(6) . .
C11 W2 C12 147.2(6) . .
C16 W2 C15 144.8(5) 2_666 .
C14 W2 C15 75.8(5) . .
C11 W2 C15 99.8(6) . .
C12 W2 C15 88.9(6) . .
C16 W2 C13 77.9(6) 2_666 .
C14 W2 C13 71.6(5) . .
C11 W2 C13 70.7(6) . .
C12 W2 C13 141.8(6) . .
C15 W2 C13 76.1(6) . .
C16 W2 C10 142.8(6) 2_666 .
C14 W2 C10 134.6(6) . .
C11 W2 C10 75.6(7) . .
C12 W2 C10 77.1(6) . .
C15 W2 C10 72.4(6) . .
C13 W2 C10 128.4(6) . .
C16 W2 C9 70.2(6) 2_666 .
C14 W2 C9 126.9(6) . .
C11 W2 C9 78.2(7) . .
C12 W2 C9 76.6(6) . .
C15 W2 C9 144.4(6) . .
C13 W2 C9 133.5(6) . .
C10 W2 C9 72.7(7) . .
C17 W3 C20 72.8(6) . .
C17 W3 C24 73.5(6) . 2_666
C20 W3 C24 76.0(6) . 2_666
C17 W3 C22 137.3(6) . .
C20 W3 C22 115.3(6) . .
C24 W3 C22 68.9(6) 2_666 .
C17 W3 C23 128.3(7) . .
C20 W3 C23 139.9(7) . .
C24 W3 C23 138.1(6) 2_666 .
C22 W3 C23 74.2(7) . .
C17 W3 C19 73.6(5) . .
C20 W3 C19 144.3(6) . .
C24 W3 C19 83.2(6) 2_666 .
C22 W3 C19 82.5(5) . .
C23 W3 C19 72.8(7) . .
C17 W3 C18 72.8(6) . .
C20 W3 C18 83.5(6) . .
C24 W3 C18 144.4(6) 2_666 .
C22 W3 C18 146.7(6) . .
C23 W3 C18 74.2(6) . .
C19 W3 C18 97.9(6) . .
C17 W3 C21 136.9(5) . .
C20 W3 C21 69.6(6) . .
C24 W3 C21 115.8(6) 2_666 .
C22 W3 C21 79.3(5) . .
C23 W3 C21 74.7(7) . .
C19 W3 C21 146.0(6) . .
C18 W3 C21 82.6(6) . .
N12 Cu3 N4 90.5(5) . .
N12 Cu3 N33 176.2(5) . .
N4 Cu3 N33 93.3(5) . .
N12 Cu3 N31 91.8(5) . .
N4 Cu3 N31 175.9(6) . .
N33 Cu3 N31 84.4(5) . .
N12 Cu3 N32 96.7(6) . .
N4 Cu3 N32 95.0(5) . .
N33 Cu3 N32 82.5(5) . .
N31 Cu3 N32 81.3(6) . .
N12 Cu3 N24 90.0(6) . .
N4 Cu3 N24 89.8(5) . .
N33 Cu3 N24 90.5(5) . .
N31 Cu3 N24 93.6(5) . .
N32 Cu3 N24 171.7(5) . .
N20 Cu1 N8 90.2(5) . .
N20 Cu1 N27 176.4(6) . .
N8 Cu1 N27 92.6(6) . .
N20 Cu1 N26 93.2(6) . .
N8 Cu1 N26 175.3(5) . .
N27 Cu1 N26 83.8(6) . .
N20 Cu1 N25 95.0(5) . .
N8 Cu1 N25 94.5(5) . .
N27 Cu1 N25 82.5(6) . .
N26 Cu1 N25 82.0(6) . .
N20 Cu1 N13 89.4(5) . .
N8 Cu1 N13 92.0(5) . .
N27 Cu1 N13 92.8(6) . .
N26 Cu1 N13 91.2(5) . .
N25 Cu1 N13 172.1(5) . .
N17 Co1 N17 180 . 2_666
N17 Co1 N14 89.6(5) . .
N17 Co1 N14 90.4(5) 2_666 .
N17 Co1 N14 90.4(5) . 2_666
N17 Co1 N14 89.6(5) 2_666 2_666
N14 Co1 N14 180 . 2_666
N17 Co1 N2 91.1(5) . 2_666
N17 Co1 N2 88.9(5) 2_666 2_666
N14 Co1 N2 89.6(5) . 2_666
N14 Co1 N2 90.4(5) 2_666 2_666
N17 Co1 N2 88.9(5) . .
N17 Co1 N2 91.1(5) 2_666 .
N14 Co1 N2 90.4(5) . .
N14 Co1 N2 89.6(5) 2_666 .
N2 Co1 N2 180.0(6) 2_666 .
N1 Cu4 N19 89.9(5) . .
N1 Cu4 N36 177.4(5) . .
N19 Cu4 N36 92.7(5) . .
N1 Cu4 N34 92.5(5) . .
N19 Cu4 N34 176.2(5) . .
N36 Cu4 N34 85.0(5) . .
N1 Cu4 N35 96.8(5) . .
N19 Cu4 N35 95.4(5) . .
N36 Cu4 N35 82.5(5) . .
N34 Cu4 N35 81.3(5) . .
N1 Cu4 N16 88.8(5) . .
N19 Cu4 N16 91.9(5) . .
N36 Cu4 N16 91.5(5) . .
N34 Cu4 N16 91.1(5) . .
N35 Cu4 N16 170.7(4) . .
N18 Cu2 N15 89.4(5) . .
N18 Cu2 N30 92.8(5) . .
N15 Cu2 N30 176.0(5) . .
N18 Cu2 N28 177.1(5) . .
N15 Cu2 N28 93.4(5) . .
N30 Cu2 N28 84.4(5) . .
N18 Cu2 N29 96.9(5) . .
N15 Cu2 N29 94.4(5) . .
N30 Cu2 N29 82.1(5) . .
N28 Cu2 N29 82.2(6) . .
N18 Cu2 N3 90.7(5) . .
N15 Cu2 N3 89.7(5) . .
N30 Cu2 N3 93.6(5) . .
N28 Cu2 N3 90.1(5) . .
N29 Cu2 N3 171.5(5) . .
C12 N12 Cu3 171.6(14) . .
C13 N13 Cu1 171.0(13) . .
C4 N4 Cu3 172.6(14) . .
C1 N1 Cu4 174.3(14) . .
C3 N3 Cu2 168.4(13) . .
C20 N20 Cu1 172.1(14) . .
C18 N18 Cu2 165.5(12) . .
C19 N19 Cu4 176.0(14) . .
C14 N14 Co1 166.5(12) . .
C2 N2 Co1 164.6(12) . .
C17 N17 Co1 165.7(12) . .
C15 N15 Cu2 170.7(12) . .
C16 N16 Cu4 165.7(12) . .
C24 N24 Cu3 171.2(12) . .
C8 N8 Cu1 169.9(12) . .
C32 N27 C27 110.8(15) . .
C32 N27 C26 107.8(16) . .
C27 N27 C26 110.1(16) . .
C32 N27 Cu1 113.6(11) . .
C27 N27 Cu1 109.6(12) . .
C26 N27 Cu1 104.7(11) . .
C28 N26 C33 108.9(16) . .
C28 N26 C29 112.2(15) . .
C33 N26 C29 110.6(15) . .
C28 N26 Cu1 102.9(12) . .
C33 N26 Cu1 112.3(11) . .
C29 N26 Cu1 109.8(13) . .
C30 N25 C31 109.5(15) . .
C30 N25 C25 111.4(16) . .
C31 N25 C25 110.3(17) . .
C30 N25 Cu1 102.0(12) . .
C31 N25 Cu1 115.7(12) . .
C25 N25 Cu1 107.8(11) . .
C40 N28 C39 108.7(13) . .
C40 N28 C34 109.7(13) . .
C39 N28 C34 111.7(13) . .
C40 N28 Cu2 113.6(10) . .
C39 N28 Cu2 102.6(9) . .
C34 N28 Cu2 110.4(10) . .
C41 N29 C35 112.1(14) . .
C41 N29 C36 112.1(15) . .
C35 N29 C36 113.8(14) . .
C41 N29 Cu2 112.5(11) . .
C35 N29 Cu2 99.0(11) . .
C36 N29 Cu2 106.6(10) . .
C42 N30 C37 107.8(13) . .
C42 N30 C38 110.7(14) . .
C37 N30 C38 111.3(13) . .
C42 N30 Cu2 113.1(11) . .
C37 N30 Cu2 105.8(10) . .
C38 N30 Cu2 108.0(10) . .
C48 N31 C49 113.3(16) . .
C48 N31 C43 112.1(17) . .
C49 N31 C43 108.2(14) . .
C48 N31 Cu3 106.7(11) . .
C49 N31 Cu3 111.2(10) . .
C43 N31 Cu3 105.0(11) . .
C50 N32 C44 115.2(15) . .
C50 N32 C45 108.0(15) . .
C44 N32 C45 111.5(15) . .
C50 N32 Cu3 115.2(11) . .
C44 N32 Cu3 106.2(12) . .
C45 N32 Cu3 99.6(11) . .
C46 N33 C47 110.8(16) . .
C46 N33 C51 110.2(14) . .
C47 N33 C51 107.2(15) . .
C46 N33 Cu3 112.0(13) . .
C47 N33 Cu3 102.2(11) . .
C51 N33 Cu3 114.0(10) . .
C58 N34 C52 108.6(13) . .
C58 N34 C57 109.3(12) . .
C52 N34 C57 112.1(13) . .
C58 N34 Cu4 113.1(10) . .
C52 N34 Cu4 104.8(9) . .
C57 N34 Cu4 108.8(10) . .
C53 N35 C54 113.5(14) . .
C53 N35 C59 111.9(14) . .
C54 N35 C59 110.7(14) . .
C53 N35 Cu4 108.0(11) . .
C54 N35 Cu4 99.4(10) . .
C59 N35 Cu4 112.7(10) . .
C56 N36 C60 110.1(14) . .
C56 N36 C55 111.0(14) . .
C60 N36 C55 110.7(12) . .
C56 N36 Cu4 100.8(9) . .
C60 N36 Cu4 112.8(9) . .
C55 N36 Cu4 111.0(10) . .
N9 C9 W2 174.6(17) . .
N10 C10 W2 174.7(18) . .
N11 C11 W2 179.1(17) . .
N12 C12 W2 177.2(15) . .
N13 C13 W2 179.9(19) . .
N3 C3 W1 179.0(14) . .
N1 C1 W1 177.8(14) . .
N7 C7 W1 177(2) . .
N6 C6 W1 176.0(14) . .
N4 C4 W1 174.8(14) . .
N5 C5 W1 177.8(15) . .
N20 C20 W3 176.5(14) . .
N18 C18 W3 172.4(14) . .
N19 C19 W3 177.4(14) . .
N23 C23 W3 176.1(15) . .
N22 C22 W3 176.2(14) . .
N21 C21 W3 178.0(15) . .
N17 C17 W3 175.4(12) . .
N2 C2 W1 178.3(13) . .
N14 C14 W2 177.8(12) . .
N15 C15 W2 176.3(13) . .
N16 C16 W2 178.1(13) . 2_666
N24 C24 W3 178.3(15) . 2_666
N8 C8 W1 172.8(13) . 2_666
N27 C32 H32A 109.5 . .
N27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N27 C27 C28 111.7(15) . .
N27 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
N27 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 108 . .
N26 C28 C27 110.5(17) . .
N26 C28 H28A 109.5 . .
C27 C28 H28A 109.5 . .
N26 C28 H28B 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
N26 C33 H33A 109.5 . .
N26 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N26 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C29 N26 113.0(18) . .
C30 C29 H29A 109 . .
N26 C29 H29A 109 . .
C30 C29 H29B 109 . .
N26 C29 H29B 109 . .
H29A C29 H29B 107.8 . .
N25 C30 C29 113.0(17) . .
N25 C30 H30A 109 . .
C29 C30 H30A 109 . .
N25 C30 H30B 109 . .
C29 C30 H30B 109 . .
H30A C30 H30B 107.8 . .
N25 C31 H31A 109.5 . .
N25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N25 C25 C26 109.8(16) . .
N25 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
N25 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
N27 C26 C25 113.0(18) . .
N27 C26 H26A 109 . .
C25 C26 H26A 109 . .
N27 C26 H26B 109 . .
C25 C26 H26B 109 . .
H26A C26 H26B 107.8 . .
N29 C41 H41A 109.5 . .
N29 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N29 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N29 C35 C34 111.2(15) . .
N29 C35 H35A 109.4 . .
C34 C35 H35A 109.4 . .
N29 C35 H35B 109.4 . .
C34 C35 H35B 109.4 . .
H35A C35 H35B 108 . .
C35 C34 N28 111.7(14) . .
C35 C34 H34A 109.3 . .
N28 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
N28 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
N28 C40 H40A 109.5 . .
N28 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N28 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C39 N28 108.8(14) . .
C38 C39 H39A 109.9 . .
N28 C39 H39A 109.9 . .
C38 C39 H39B 109.9 . .
N28 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
N30 C38 C39 112.6(14) . .
N30 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
N30 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
N30 C42 H42A 109.5 . .
N30 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N30 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N30 C37 C36 112.4(14) . .
N30 C37 H37A 109.1 . .
C36 C37 H37A 109.1 . .
N30 C37 H37B 109.1 . .
C36 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
N29 C36 C37 110.1(14) . .
N29 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
N29 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.2 . .
N33 C46 C45 114.3(17) . .
N33 C46 H46A 108.7 . .
C45 C46 H46A 108.7 . .
N33 C46 H46B 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C46 C45 N32 111.9(17) . .
C46 C45 H45A 109.2 . .
N32 C45 H45A 109.2 . .
C46 C45 H45B 109.2 . .
N32 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
N32 C50 H50A 109.5 . .
N32 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N32 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N32 C44 C43 112.9(17) . .
N32 C44 H44A 109 . .
C43 C44 H44A 109 . .
N32 C44 H44B 109 . .
C43 C44 H44B 109 . .
H44A C44 H44B 107.8 . .
C44 C43 N31 112.2(15) . .
C44 C43 H43A 109.2 . .
N31 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
N31 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
N31 C49 H49A 109.5 . .
N31 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N31 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C48 N31 113.6(16) . .
C47 C48 H48A 108.9 . .
N31 C48 H48A 108.9 . .
C47 C48 H48B 108.9 . .
N31 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
C48 C47 N33 112.4(17) . .
C48 C47 H47A 109.1 . .
N33 C47 H47A 109.1 . .
C48 C47 H47B 109.1 . .
N33 C47 H47B 109.1 . .
H47A C47 H47B 107.9 . .
N33 C51 H51A 109.5 . .
N33 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N33 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C56 C57 N34 109.6(14) . .
C56 C57 H57A 109.8 . .
N34 C57 H57A 109.8 . .
C56 C57 H57B 109.8 . .
N34 C57 H57B 109.8 . .
H57A C57 H57B 108.2 . .
N34 C52 C53 113.1(14) . .
N34 C52 H52A 109 . .
C53 C52 H52A 109 . .
N34 C52 H52B 109 . .
C53 C52 H52B 109 . .
H52A C52 H52B 107.8 . .
N34 C58 H58A 109.5 . .
N34 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N34 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N35 C53 C52 110.0(15) . .
N35 C53 H53A 109.7 . .
C52 C53 H53A 109.7 . .
N35 C53 H53B 109.7 . .
C52 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
N35 C59 H59A 109.5 . .
N35 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N35 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N35 C54 C55 112.4(15) . .
N35 C54 H54A 109.1 . .
C55 C54 H54A 109.1 . .
N35 C54 H54B 109.1 . .
C55 C54 H54B 109.1 . .
H54A C54 H54B 107.9 . .
N36 C60 H60A 109.5 . .
N36 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N36 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N36 C55 C54 111.8(14) . .
N36 C55 H55A 109.3 . .
C54 C55 H55A 109.3 . .
N36 C55 H55B 109.3 . .
C54 C55 H55B 109.3 . .
H55A C55 H55B 107.9 . .
N36 C56 C57 114.4(15) . .
N36 C56 H56A 108.7 . .
C57 C56 H56A 108.7 . .
N36 C56 H56B 108.7 . .
C57 C56 H56B 108.7 . .
H56A C56 H56B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C5 2.124(19) .
W1 C4 2.149(17) .
W1 C2 2.154(15) .
W1 C3 2.158(15) .
W1 C8 2.159(17) 2_666
W1 C6 2.160(17) .
W1 C1 2.164(15) .
W1 C7 2.200(19) .
W2 C16 2.098(16) 2_666
W2 C14 2.136(19) .
W2 C11 2.136(15) .
W2 C12 2.148(18) .
W2 C15 2.151(14) .
W2 C13 2.160(19) .
W2 C10 2.18(2) .
W2 C9 2.177(18) .
W3 C17 2.136(16) .
W3 C20 2.148(16) .
W3 C24 2.15(2) 2_666
W3 C22 2.156(15) .
W3 C23 2.16(3) .
W3 C19 2.165(12) .
W3 C18 2.176(15) .
W3 C21 2.178(16) .
Cu3 N12 1.989(13) .
Cu3 N4 2.030(13) .
Cu3 N33 2.059(15) .
Cu3 N31 2.114(14) .
Cu3 N32 2.290(15) .
Cu3 N24 2.370(15) .
Cu1 N20 2.038(14) .
Cu1 N8 2.059(15) .
Cu1 N27 2.070(16) .
Cu1 N26 2.127(16) .
Cu1 N25 2.234(17) .
Cu1 N13 2.291(14) .
Co1 N17 2.054(13) .
Co1 N17 2.054(12) 2_666
Co1 N14 2.080(12) .
Co1 N14 2.080(12) 2_666
Co1 N2 2.084(14) 2_666
Co1 N2 2.084(13) .
Cu4 N1 2.000(13) .
Cu4 N19 2.031(14) .
Cu4 N36 2.095(11) .
Cu4 N34 2.096(12) .
Cu4 N35 2.298(15) .
Cu4 N16 2.381(16) .
Cu2 N18 2.012(15) .
Cu2 N15 2.012(14) .
Cu2 N30 2.075(14) .
Cu2 N28 2.085(15) .
Cu2 N29 2.294(14) .
Cu2 N3 2.396(14) .
O3 C63 1.31(4) .
O5 C65 1.46(3) .
O6 C66 1.35(4) .
N9 C9 1.13(2) .
N12 C12 1.16(2) .
N11 C11 1.17(2) .
N10 C10 1.14(3) .
N13 C13 1.15(2) .
N4 C4 1.17(2) .
N6 C6 1.18(2) .
N7 C7 1.10(2) .
N5 C5 1.17(2) .
N1 C1 1.143(19) .
N3 C3 1.154(19) .
N21 C21 1.15(2) .
N20 C20 1.18(2) .
N18 C18 1.16(2) .
N19 C19 1.140(18) .
N23 C23 1.17(3) .
N22 C22 1.15(2) .
N14 C14 1.19(2) .
N2 C2 1.131(19) .
N17 C17 1.17(2) .
N15 C15 1.16(2) .
N16 C16 1.22(2) .
N24 C24 1.17(2) .
N8 C8 1.15(2) .
N27 C32 1.49(2) .
N27 C27 1.49(3) .
N27 C26 1.50(2) .
N26 C28 1.48(2) .
N26 C33 1.48(2) .
N26 C29 1.49(2) .
N25 C30 1.46(3) .
N25 C31 1.48(2) .
N25 C25 1.49(2) .
N28 C40 1.47(2) .
N28 C39 1.50(2) .
N28 C34 1.50(2) .
N29 C41 1.47(2) .
N29 C35 1.47(2) .
N29 C36 1.49(2) .
N30 C42 1.47(2) .
N30 C37 1.49(2) .
N30 C38 1.49(2) .
N31 C48 1.47(2) .
N31 C49 1.48(2) .
N31 C43 1.50(2) .
N32 C50 1.45(2) .
N32 C44 1.46(2) .
N32 C45 1.51(2) .
N33 C46 1.46(2) .
N33 C47 1.49(2) .
N33 C51 1.509(19) .
N34 C58 1.49(2) .
N34 C52 1.49(2) .
N34 C57 1.506(19) .
N35 C53 1.45(2) .
N35 C54 1.48(2) .
N35 C59 1.48(2) .
N36 C56 1.47(2) .
N36 C60 1.48(2) .
N36 C55 1.50(2) .
C16 W2 2.098(16) 2_666
C24 W3 2.15(2) 2_666
C8 W1 2.159(17) 2_666
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C27 C28 1.51(3) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 H28A 0.99 .
C28 H28B 0.99 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C29 C30 1.49(3) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
C25 C26 1.50(3) .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 H26A 0.99 .
C26 H26B 0.99 .
C41 H41A 0.98 .
C41 H41B 0.98 .
C41 H41C 0.98 .
C35 C34 1.50(3) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C34 H34A 0.99 .
C34 H34B 0.99 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C39 C38 1.49(2) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C38 H38A 0.99 .
C38 H38B 0.99 .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C37 C36 1.54(2) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C36 H36A 0.99 .
C36 H36B 0.99 .
C46 C45 1.50(3) .
C46 H46A 0.99 .
C46 H46B 0.99 .
C45 H45A 0.99 .
C45 H45B 0.99 .
C50 H50A 0.98 .
C50 H50B 0.98 .
C50 H50C 0.98 .
C44 C43 1.48(3) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C43 H43A 0.99 .
C43 H43B 0.99 .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C48 C47 1.44(3) .
C48 H48A 0.99 .
C48 H48B 0.99 .
C47 H47A 0.99 .
C47 H47B 0.99 .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
C57 C56 1.50(2) .
C57 H57A 0.99 .
C57 H57B 0.99 .
C52 C53 1.54(3) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C58 H58A 0.98 .
C58 H58B 0.98 .
C58 H58C 0.98 .
C53 H53A 0.99 .
C53 H53B 0.99 .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
C54 C55 1.53(3) .
C54 H54A 0.99 .
C54 H54B 0.99 .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C55 H55A 0.99 .
C55 H55B 0.99 .
C56 H56A 0.99 .
C56 H56B 0.99 .
O1 C61 1.29(5) .
O2 C62 1.32(5) .
O13 C73 1.58(11) .
O8 C68 1.46(7) .
O9 C74 1.40(2) .
O14 C69 1.40(2) .
O7 C67 1.61(8) .
O11 C71 1.39(2) .
O12 C72 1.39(2) .
O10 C70 1.40(2) .
C64 O4 1.40(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C32 N27 C27 C28 -108.2(18)
C26 N27 C27 C28 132.7(17)
Cu1 N27 C27 C28 18.0(18)
C33 N26 C28 C27 168.0(15)
C29 N26 C28 C27 -69(2)
Cu1 N26 C28 C27 48.8(16)
N27 C27 C28 N26 -47(2)
C28 N26 C29 C30 132(2)
C33 N26 C29 C30 -106(2)
Cu1 N26 C29 C30 18(2)
C31 N25 C30 C29 170.4(18)
C25 N25 C30 C29 -67(2)
Cu1 N25 C30 C29 47.4(19)
N26 C29 C30 N25 -47(3)
C30 N25 C25 C26 132(2)
C31 N25 C25 C26 -106(2)
Cu1 N25 C25 C26 21(2)
C32 N27 C26 C25 172.1(16)
C27 N27 C26 C25 -67(2)
Cu1 N27 C26 C25 50.8(19)
N25 C25 C26 N27 -49(2)
C41 N29 C35 C34 -170.3(15)
C36 N29 C35 C34 61(2)
Cu2 N29 C35 C34 -51.4(15)
N29 C35 C34 N28 54(2)
C40 N28 C34 C35 102.9(16)
C39 N28 C34 C35 -136.5(15)
Cu2 N28 C34 C35 -23.0(16)
C40 N28 C39 C38 -171.3(14)
C34 N28 C39 C38 67.5(17)
Cu2 N28 C39 C38 -50.7(14)
C42 N30 C38 C39 105.6(16)
C37 N30 C38 C39 -134.5(15)
Cu2 N30 C38 C39 -18.7(17)
N28 C39 C38 N30 48.1(18)
C42 N30 C37 C36 -172.7(15)
C38 N30 C37 C36 65.7(18)
Cu2 N30 C37 C36 -51.5(16)
C41 N29 C36 C37 101.0(17)
C35 N29 C36 C37 -130.5(16)
Cu2 N29 C36 C37 -22.4(17)
N30 C37 C36 N29 50(2)
C47 N33 C46 C45 131.5(19)
C51 N33 C46 C45 -109.9(19)
Cu3 N33 C46 C45 18(2)
N33 C46 C45 N32 -47(2)
C50 N32 C45 C46 166.1(17)
C44 N32 C45 C46 -66(2)
Cu3 N32 C45 C46 45.5(17)
C50 N32 C44 C43 -105(2)
C45 N32 C44 C43 131.3(18)
Cu3 N32 C44 C43 23.7(19)
N32 C44 C43 N31 -51(2)
C48 N31 C43 C44 -66(2)
C49 N31 C43 C44 168.6(16)
Cu3 N31 C43 C44 49.8(17)
C49 N31 C48 C47 -107(2)
C43 N31 C48 C47 130(2)
Cu3 N31 C48 C47 16(2)
N31 C48 C47 N33 -45(3)
C46 N33 C47 C48 -71(2)
C51 N33 C47 C48 169.1(18)
Cu3 N33 C47 C48 49(2)
C58 N34 C57 C56 -108.7(15)
C52 N34 C57 C56 130.8(14)
Cu4 N34 C57 C56 15.3(16)
C58 N34 C52 C53 172.3(13)
C57 N34 C52 C53 -66.7(17)
Cu4 N34 C52 C53 51.1(15)
C54 N35 C53 C52 131.1(16)
C59 N35 C53 C52 -102.7(18)
Cu4 N35 C53 C52 22.0(17)
N34 C52 C53 N35 -50.4(19)
C53 N35 C54 C55 -65.2(19)
C59 N35 C54 C55 168.0(14)
Cu4 N35 C54 C55 49.2(14)
C56 N36 C55 C54 131.5(15)
C60 N36 C55 C54 -105.9(16)
Cu4 N36 C55 C54 20.2(17)
N35 C54 C55 N36 -51(2)
C60 N36 C56 C57 169.5(14)
C55 N36 C56 C57 -67.5(18)
Cu4 N36 C56 C57 50.2(16)
N34 C57 C56 N36 -46.1(19)
