#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305574.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_4305574
loop_
_publ_author_name
'Mihail Atanasov'
'Christoph Busche'
'Peter Comba'
'Fadi El Hallak'
'Bodo Martin'
'Gopalan Rajaraman'
'Joris van Slageren'
'Hubert Wadepohl'
_publ_section_title
;
Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII,
MnII). Are Single Molecule Magnets Predictable?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8112
_journal_page_last               8125
_journal_paper_doi               10.1021/ic800556c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C78 H70 Cl Co Cu2 N16 O12'
_chemical_formula_weight         1644.96
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                co_cb10
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.388(2)
_cell_angle_beta                 97.084(2)
_cell_angle_gamma                106.062(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3024(15)
_cell_length_b                   15.4946(17)
_cell_length_c                   19.933(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4174.4(8)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2006)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2006)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1999-2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70061
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         14727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                8954
_reflns_number_total             14727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800556c_si_001_4.cif
_cod_data_source_block           cis_CoIII[CuL2]2ClO4
_cod_original_cell_volume        4174.3(8)
_cod_database_code               4305574
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               403
#END Tags that were not found in dictionaries
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3526(3) 0.1242(3) -0.0451(2) 0.0176(9) Uani 1 1 d . . .
C2 C 0.3960(3) 0.1955(3) 0.0177(2) 0.0180(9) Uani 1 1 d . . .
H2 H 0.4576 0.1847 0.0400 0.022 Uiso 1 1 calc R . .
C4 C 0.2853(3) 0.0986(3) 0.0865(2) 0.0170(9) Uani 1 1 d . . .
H4 H 0.3394 0.0812 0.1134 0.020 Uiso 1 1 calc R . .
C5 C 0.2421(3) 0.0267(3) 0.0216(2) 0.0182(9) Uani 1 1 d . . .
C6 C 0.1553(3) 0.0425(3) -0.0225(2) 0.0191(9) Uani 1 1 d . . .
H6A H 0.1321 -0.0058 -0.0621 0.023 Uiso 1 1 calc R . .
H6B H 0.1008 0.0377 0.0044 0.023 Uiso 1 1 calc R . .
C8 C 0.2622(3) 0.1369(3) -0.0875(2) 0.0204(9) Uani 1 1 d . . .
H8A H 0.2807 0.1964 -0.1044 0.025 Uiso 1 1 calc R . .
H8B H 0.2398 0.0893 -0.1275 0.025 Uiso 1 1 calc R . .
C9 C 0.3258(3) 0.0289(3) -0.0214(2) 0.0191(9) Uani 1 1 d . . .
C10 C 0.4351(3) 0.1297(3) -0.0891(2) 0.0265(11) Uani 1 1 d . . .
C11 C 0.4855(4) 0.1561(4) -0.1941(3) 0.0540(16) Uani 1 1 d . . .
H11A H 0.5357 0.2143 -0.1783 0.081 Uiso 1 1 calc R . .
H11B H 0.4565 0.1554 -0.2415 0.081 Uiso 1 1 calc R . .
H11C H 0.5159 0.1069 -0.1915 0.081 Uiso 1 1 calc R . .
C12 C 0.2019(3) -0.0669(3) 0.0438(2) 0.0215(10) Uani 1 1 d . . .
C13 C 0.2414(4) -0.1821(3) 0.1009(3) 0.0518(16) Uani 1 1 d . . .
H13C H 0.1998 -0.1797 0.1362 0.078 Uiso 1 1 calc R . .
H13D H 0.2995 -0.1989 0.1197 0.078 Uiso 1 1 calc R . .
H13E H 0.2039 -0.2273 0.0622 0.078 Uiso 1 1 calc R . .
C14 C 0.4232(3) 0.2892(3) -0.0061(2) 0.0189(9) Uani 1 1 d . . .
C15 C 0.5189(3) 0.3258(3) -0.0209(2) 0.0220(10) Uani 1 1 d . . .
H15A H 0.5702 0.3004 -0.0066 0.026 Uiso 1 1 calc R . .
C16 C 0.5363(3) 0.3977(3) -0.0559(2) 0.0274(11) Uani 1 1 d . . .
H16A H 0.5995 0.4222 -0.0681 0.033 Uiso 1 1 calc R . .
C17 C 0.4593(3) 0.4360(3) -0.0741(2) 0.0222(10) Uani 1 1 d . . .
C18 C 0.3686(3) 0.4003(3) -0.0520(2) 0.0203(9) Uani 1 1 d . . .
C19 C 0.4723(3) 0.5112(3) -0.1124(2) 0.0285(11) Uani 1 1 d . . .
H19 H 0.5328 0.5349 -0.1285 0.034 Uiso 1 1 calc R . .
C20 C 0.3973(4) 0.5481(3) -0.1253(2) 0.0316(11) Uani 1 1 d . . .
H20 H 0.4061 0.5984 -0.1502 0.038 Uiso 1 1 calc R . .
C21 C 0.3076(3) 0.5135(3) -0.1028(2) 0.0288(11) Uani 1 1 d . . .
H21 H 0.2560 0.5401 -0.1127 0.035 Uiso 1 1 calc R . .
C22 C 0.2933(3) 0.4413(3) -0.0665(2) 0.0234(10) Uani 1 1 d . . .
H22 H 0.2321 0.4188 -0.0510 0.028 Uiso 1 1 calc R . .
C23 C 0.2046(3) 0.0962(3) 0.1298(2) 0.0187(9) Uani 1 1 d . . .
C24 C 0.1922(3) 0.0392(3) 0.1809(2) 0.0237(10) Uani 1 1 d . . .
H24 H 0.2400 0.0094 0.1940 0.028 Uiso 1 1 calc R . .
C25 C 0.1098(3) 0.0275(3) 0.2113(2) 0.0250(10) Uani 1 1 d . . .
H25 H 0.0985 -0.0127 0.2445 0.030 Uiso 1 1 calc R . .
C26 C 0.0420(3) 0.0748(3) 0.1935(2) 0.0223(10) Uani 1 1 d . . .
C27 C 0.0643(3) 0.1372(3) 0.1448(2) 0.0195(9) Uani 1 1 d . . .
C28 C -0.0472(3) 0.0641(3) 0.2206(2) 0.0273(11) Uani 1 1 d . . .
H28 H -0.0645 0.0211 0.2514 0.033 Uiso 1 1 calc R . .
C29 C -0.1081(3) 0.1144(3) 0.2031(2) 0.0271(11) Uani 1 1 d . . .
H29 H -0.1673 0.1069 0.2220 0.033 Uiso 1 1 calc R . .
C30 C -0.0841(3) 0.1782(3) 0.1569(2) 0.0296(11) Uani 1 1 d . . .
H30 H -0.1267 0.2138 0.1457 0.035 Uiso 1 1 calc R . .
C31 C -0.0002(3) 0.1890(3) 0.1282(2) 0.0246(10) Uani 1 1 d . . .
H31 H 0.0147 0.2316 0.0969 0.030 Uiso 1 1 calc R . .
C32 C 0.0927(3) 0.1367(3) -0.0945(2) 0.0237(10) Uani 1 1 d . . .
H32A H 0.0339 0.0897 -0.0865 0.028 Uiso 1 1 calc R . .
H32B H 0.1026 0.1226 -0.1421 0.028 Uiso 1 1 calc R . .
C33 C 0.0737(3) 0.2274(3) -0.0861(2) 0.0190(9) Uani 1 1 d . . .
C34 C 0.0229(3) 0.2573(3) -0.1382(2) 0.0278(11) Uani 1 1 d . . .
H34 H 0.0071 0.2250 -0.1829 0.033 Uiso 1 1 calc R . .
C35 C -0.0044(3) 0.3352(3) -0.1240(2) 0.0292(11) Uani 1 1 d . . .
H35 H -0.0387 0.3575 -0.1591 0.035 Uiso 1 1 calc R . .
C36 C 0.0190(3) 0.3802(3) -0.0579(2) 0.0273(11) Uani 1 1 d . . .
H36 H -0.0021 0.4319 -0.0462 0.033 Uiso 1 1 calc R . .
C37 C 0.0736(3) 0.3481(3) -0.0094(2) 0.0207(9) Uani 1 1 d . . .
H37 H 0.0918 0.3801 0.0355 0.025 Uiso 1 1 calc R . .
C38 C 0.3842(3) 0.2490(3) 0.1338(2) 0.0209(9) Uani 1 1 d . . .
H38A H 0.3413 0.2467 0.1688 0.031 Uiso 1 1 calc R . .
H38B H 0.4097 0.3117 0.1251 0.031 Uiso 1 1 calc R . .
H38C H 0.4392 0.2261 0.1498 0.031 Uiso 1 1 calc R . .
C51 C 0.2385(3) 0.4130(3) 0.1347(2) 0.0192(9) Uani 1 1 d . . .
C52 C 0.2183(3) 0.4699(3) 0.2638(2) 0.0250(10) Uani 1 1 d . . .
C53 C 0.0856(4) 0.4683(3) 0.1604(2) 0.0235(10) Uani 1 1 d . . .
C54 C 0.3626(4) 0.5740(3) 0.2069(2) 0.0270(11) Uani 1 1 d . . .
C56 C 0.2097(3) 0.6276(3) 0.2265(2) 0.0301(11) Uani 1 1 d . . .
C55 C 0.2224(3) 0.5693(3) 0.0995(2) 0.0233(10) Uani 1 1 d . . .
C101 C 0.0329(4) 0.2787(4) 0.4903(2) 0.0381(12) Uani 1 1 d . . .
C102 C 0.0724(4) 0.3784(4) 0.5198(2) 0.0411(13) Uani 1 1 d . . .
H10C H 0.0293 0.4117 0.4985 0.049 Uiso 1 1 calc R . .
H10D H 0.0696 0.3843 0.5694 0.049 Uiso 1 1 calc R . .
C104 C 0.2404(4) 0.3706(3) 0.5382(2) 0.0326(11) Uani 1 1 d . . .
H10A H 0.2443 0.3774 0.5884 0.039 Uiso 1 1 calc R . .
H10B H 0.3075 0.3968 0.5277 0.039 Uiso 1 1 calc R . .
C105 C 0.2035(4) 0.2686(3) 0.5096(2) 0.0349(12) Uani 1 1 d . . .
C106 C 0.1993(3) 0.2459(3) 0.4328(2) 0.0318(11) Uani 1 1 d . . .
H106 H 0.1717 0.1786 0.4213 0.038 Uiso 1 1 calc R . .
C108 C 0.0305(3) 0.2613(4) 0.4124(2) 0.0378(12) Uani 1 1 d . . .
H108 H -0.0014 0.1953 0.3963 0.045 Uiso 1 1 calc R . .
C109 C 0.0987(4) 0.2281(4) 0.5267(2) 0.0426(13) Uani 1 1 d . . .
C110 C -0.0732(4) 0.2452(5) 0.5049(3) 0.0599(18) Uani 1 1 d . . .
C111 C -0.2208(5) 0.1228(7) 0.4895(5) 0.121(4) Uani 1 1 d . . .
H11D H -0.2261 0.1468 0.5357 0.181 Uiso 1 1 calc R . .
H11E H -0.2372 0.0566 0.4853 0.181 Uiso 1 1 calc R . .
H11F H -0.2666 0.1400 0.4563 0.181 Uiso 1 1 calc R . .
C112 C 0.2732(4) 0.2201(4) 0.5437(3) 0.0428(13) Uani 1 1 d . . .
C113 C 0.3946(6) 0.2166(6) 0.6290(5) 0.109(3) Uani 1 1 d . . .
H11G H 0.3632 0.1900 0.6663 0.164 Uiso 1 1 calc R . .
H11H H 0.4598 0.2583 0.6476 0.164 Uiso 1 1 calc R . .
H11I H 0.4016 0.1684 0.5963 0.164 Uiso 1 1 calc R . .
C114 C -0.0283(4) 0.3161(4) 0.3742(2) 0.0393(13) Uani 1 1 d . . .
C115 C -0.1268(4) 0.2705(4) 0.3407(2) 0.0454(14) Uani 1 1 d . . .
H115 H -0.1578 0.2085 0.3434 0.055 Uiso 1 1 calc R . .
C116 C -0.1735(4) 0.3217(5) 0.3047(3) 0.0526(16) Uani 1 1 d . . .
H116 H -0.2394 0.2948 0.2825 0.063 Uiso 1 1 calc R . .
C117 C -0.1276(4) 0.4112(4) 0.2996(3) 0.0446(14) Uani 1 1 d . . .
C118 C -0.0297(4) 0.4518(4) 0.3357(2) 0.0387(13) Uani 1 1 d . . .
C119 C -0.1718(4) 0.4665(5) 0.2622(3) 0.0562(17) Uani 1 1 d . . .
H119 H -0.2364 0.4408 0.2374 0.067 Uiso 1 1 calc R . .
C120 C -0.1263(4) 0.5535(5) 0.2604(3) 0.0545(17) Uani 1 1 d . . .
H120 H -0.1590 0.5887 0.2353 0.065 Uiso 1 1 calc R . .
C121 C -0.0279(4) 0.5943(4) 0.2960(3) 0.0495(15) Uani 1 1 d . . .
H121 H 0.0048 0.6563 0.2945 0.059 Uiso 1 1 calc R . .
C122 C 0.0184(4) 0.5426(4) 0.3323(2) 0.0430(14) Uani 1 1 d . . .
H122 H 0.0838 0.5689 0.3554 0.052 Uiso 1 1 calc R . .
C123 C 0.2963(4) 0.2729(3) 0.4067(2) 0.0327(11) Uani 1 1 d . . .
C124 C 0.3313(4) 0.2082(4) 0.3726(3) 0.0450(14) Uani 1 1 d . . .
H124 H 0.3007 0.1455 0.3729 0.054 Uiso 1 1 calc R . .
C125 C 0.4104(4) 0.2358(4) 0.3386(3) 0.0463(14) Uani 1 1 d . . .
H125 H 0.4344 0.1929 0.3142 0.056 Uiso 1 1 calc R . .
C126 C 0.4541(4) 0.3285(4) 0.3410(3) 0.0373(12) Uani 1 1 d . . .
C127 C 0.4208(3) 0.3895(3) 0.3801(2) 0.0329(12) Uani 1 1 d . . .
C128 C 0.5341(4) 0.3646(4) 0.3036(3) 0.0513(15) Uani 1 1 d . . .
H128 H 0.5583 0.3248 0.2761 0.062 Uiso 1 1 calc R . .
C129 C 0.5735(4) 0.4548(4) 0.3082(3) 0.0480(15) Uani 1 1 d . . .
H129 H 0.6240 0.4781 0.2823 0.058 Uiso 1 1 calc R . .
C130 C 0.5422(4) 0.5152(4) 0.3499(3) 0.0456(14) Uani 1 1 d . . .
H130 H 0.5728 0.5786 0.3532 0.055 Uiso 1 1 calc R . .
C131 C 0.4668(4) 0.4831(4) 0.3864(3) 0.0428(13) Uani 1 1 d . . .
H131 H 0.4462 0.5241 0.4155 0.051 Uiso 1 1 calc R . .
C132 C 0.2070(4) 0.5157(3) 0.5451(2) 0.0399(13) Uani 1 1 d . . .
H13A H 0.1478 0.5355 0.5501 0.048 Uiso 1 1 calc R . .
H13B H 0.2416 0.5165 0.5914 0.048 Uiso 1 1 calc R . .
C133 C 0.2731(4) 0.5816(3) 0.5092(2) 0.0368(12) Uani 1 1 d . . .
C134 C 0.3334(4) 0.6644(4) 0.5422(3) 0.0552(16) Uani 1 1 d . . .
H134 H 0.3409 0.6781 0.5904 0.066 Uiso 1 1 calc R . .
C135 C 0.3825(5) 0.7268(5) 0.5040(4) 0.069(2) Uani 1 1 d . . .
H135 H 0.4261 0.7833 0.5257 0.083 Uiso 1 1 calc R . .
C136 C 0.3678(5) 0.7065(5) 0.4357(4) 0.074(2) Uani 1 1 d . . .
H136 H 0.3972 0.7504 0.4084 0.089 Uiso 1 1 calc R . .
C137 C 0.3095(4) 0.6212(4) 0.4052(3) 0.0529(16) Uani 1 1 d . . .
H137 H 0.3025 0.6064 0.3572 0.064 Uiso 1 1 calc R . .
C138 C 0.1191(4) 0.2500(4) 0.3192(2) 0.0393(13) Uani 1 1 d . . .
H13F H 0.0927 0.1839 0.3139 0.059 Uiso 1 1 calc R . .
H13G H 0.1834 0.2667 0.3038 0.059 Uiso 1 1 calc R . .
H13H H 0.0737 0.2750 0.2919 0.059 Uiso 1 1 calc R . .
Co1 Co 0.22445(4) 0.51964(4) 0.18218(3) 0.02088(15) Uani 1 1 d . . .
Cu1 Cu 0.21164(3) 0.23978(3) 0.03134(2) 0.01624(14) Uani 1 1 d . . .
Cu2 Cu 0.18799(4) 0.42839(4) 0.40827(3) 0.02952(16) Uani 1 1 d . . .
N2 N 0.3510(2) 0.3247(2) -0.01856(16) 0.0171(8) Uani 1 1 d . . .
N1 N 0.1444(2) 0.1437(2) 0.11243(16) 0.0166(8) Uani 1 1 d . . .
N3 N 0.3264(2) 0.1914(2) 0.06937(16) 0.0146(7) Uani 1 1 d . . .
N4 N 0.1020(2) 0.2735(2) -0.02329(17) 0.0173(8) Uani 1 1 d . . .
N7 N 0.1794(2) 0.1323(2) -0.04784(18) 0.0188(8) Uani 1 1 d . . .
N51 N 0.2380(2) 0.3471(2) 0.10219(17) 0.0177(8) Uani 1 1 d . . .
N52 N 0.2105(3) 0.4438(3) 0.31492(19) 0.0290(9) Uani 1 1 d . . .
N53 N 0.0017(3) 0.4341(3) 0.1460(2) 0.0332(10) Uani 1 1 d . . .
N54 N 0.4449(3) 0.6100(3) 0.2243(2) 0.0348(10) Uani 1 1 d . . .
N56 N 0.2032(3) 0.6945(3) 0.2538(2) 0.0409(11) Uani 1 1 d . . .
N55 N 0.2189(3) 0.5983(3) 0.0488(2) 0.0332(10) Uani 1 1 d . . .
N102 N 0.0177(3) 0.4012(3) 0.37211(19) 0.0351(10) Uani 1 1 d . . .
N101 N 0.3391(3) 0.3607(3) 0.41180(19) 0.0329(10) Uani 1 1 d . . .
N107 N 0.1751(3) 0.4209(3) 0.50929(19) 0.0326(9) Uani 1 1 d . . .
N104 N 0.2628(3) 0.5592(3) 0.4415(2) 0.0357(10) Uani 1 1 d . . .
N103 N 0.1306(3) 0.2876(3) 0.39289(18) 0.0315(10) Uani 1 1 d . . .
O1 O 0.5160(3) 0.1256(3) -0.06722(19) 0.0558(12) Uani 1 1 d . . .
O2 O 0.4091(2) 0.1441(2) -0.15135(16) 0.0365(8) Uani 1 1 d . . .
O3 O 0.1176(2) -0.1095(2) 0.03262(17) 0.0322(8) Uani 1 1 d . . .
O4 O 0.2724(2) -0.09390(19) 0.07801(17) 0.0319(8) Uani 1 1 d . . .
O5 O 0.2918(2) -0.03592(18) -0.07903(15) 0.0257(7) Uani 1 1 d . . .
H5 H 0.3072 -0.0830 -0.0714 0.039 Uiso 1 1 calc R . .
O6 O 0.4079(2) 0.0175(2) 0.01895(15) 0.0272(7) Uani 1 1 d . . .
H6 H 0.4492 0.0102 -0.0059 0.041 Uiso 1 1 calc R . .
O11 O -0.1097(3) 0.2939(4) 0.5349(3) 0.100(2) Uani 1 1 d . . .
O12 O -0.1202(3) 0.1603(3) 0.4763(3) 0.0755(14) Uani 1 1 d . . .
O13 O 0.2686(3) 0.1424(3) 0.5199(2) 0.0689(13) Uani 1 1 d . . .
O14 O 0.3351(3) 0.2652(3) 0.5953(2) 0.0523(10) Uani 1 1 d . . .
O15 O 0.1060(3) 0.2434(3) 0.59795(17) 0.0508(10) Uani 1 1 d . . .
H15 H 0.0577 0.2071 0.6103 0.076 Uiso 1 1 calc R . .
O16 O 0.0624(3) 0.1347(2) 0.50294(19) 0.0507(10) Uani 1 1 d . . .
H16 H 0.0254 0.1267 0.4653 0.076 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'
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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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
C8 C1 C2 114.1(3) . . ?
C8 C1 C10 109.8(3) . . ?
C2 C1 C10 106.7(3) . . ?
C8 C1 C9 109.5(3) . . ?
C2 C1 C9 108.6(3) . . ?
C10 C1 C9 107.9(3) . . ?
N3 C2 C1 112.7(3) . . ?
N3 C2 C14 110.6(3) . . ?
C1 C2 C14 108.3(3) . . ?
N3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C14 C2 H2 108.4 . . ?
N3 C4 C23 110.6(3) . . ?
N3 C4 C5 112.5(3) . . ?
C23 C4 C5 108.6(3) . . ?
N3 C4 H4 108.4 . . ?
C23 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C6 C5 C12 105.3(3) . . ?
C6 C5 C9 109.2(3) . . ?
C12 C5 C9 111.6(3) . . ?
C6 C5 C4 113.9(3) . . ?
C12 C5 C4 109.1(3) . . ?
C9 C5 C4 107.9(3) . . ?
N7 C6 C5 113.3(3) . . ?
N7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N7 C8 C1 112.6(3) . . ?
N7 C8 H8A 109.1 . . ?
C1 C8 H8A 109.1 . . ?
N7 C8 H8B 109.1 . . ?
C1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O5 C9 O6 112.4(3) . . ?
O5 C9 C5 110.2(3) . . ?
O6 C9 C5 110.1(3) . . ?
O5 C9 C1 108.3(3) . . ?
O6 C9 C1 109.9(3) . . ?
C5 C9 C1 105.6(3) . . ?
O1 C10 O2 124.1(4) . . ?
O1 C10 C1 123.3(4) . . ?
O2 C10 C1 112.5(4) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.1(4) . . ?
O3 C12 C5 123.8(4) . . ?
O4 C12 C5 112.2(4) . . ?
O4 C13 H13C 109.5 . . ?
O4 C13 H13D 109.5 . . ?
H13C C13 H13D 109.5 . . ?
O4 C13 H13E 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
N2 C14 C15 124.5(4) . . ?
N2 C14 C2 116.1(3) . . ?
C15 C14 C2 119.0(4) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 C19 119.6(4) . . ?
C16 C17 C19 122.1(4) . . ?
N2 C18 C17 121.5(4) . . ?
N2 C18 C22 119.7(4) . . ?
C17 C18 C22 118.8(4) . . ?
C20 C19 C17 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C18 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C18 C22 H22 119.7 . . ?
N1 C23 C24 123.6(4) . . ?
N1 C23 C4 116.0(4) . . ?
C24 C23 C4 120.1(4) . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C28 123.7(4) . . ?
C25 C26 C27 117.7(4) . . ?
C28 C26 C27 118.6(4) . . ?
N1 C27 C31 120.0(4) . . ?
N1 C27 C26 120.8(4) . . ?
C31 C27 C26 119.2(4) . . ?
C29 C28 C26 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C26 C28 H28 119.6 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C27 120.3(4) . . ?
C30 C31 H31 119.9 . . ?
C27 C31 H31 119.9 . . ?
N7 C32 C33 113.3(3) . . ?
N7 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N7 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C34 122.4(4) . . ?
N4 C33 C32 115.3(3) . . ?
C34 C33 C32 122.0(4) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N4 C37 C36 122.6(4) . . ?
N4 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N51 C51 Co1 173.2(4) . . ?
N52 C52 Co1 174.8(4) . . ?
N53 C53 Co1 177.3(4) . . ?
N54 C54 Co1 176.4(4) . . ?
N56 C56 Co1 178.3(4) . . ?
N55 C55 Co1 178.4(4) . . ?
C102 C101 C110 107.0(5) . . ?
C102 C101 C109 107.7(4) . . ?
C110 C101 C109 110.9(5) . . ?
C102 C101 C108 113.7(4) . . ?
C110 C101 C108 108.1(4) . . ?
C109 C101 C108 109.5(4) . . ?
N107 C102 C101 113.3(4) . . ?
N107 C102 H10C 108.9 . . ?
C101 C102 H10C 108.9 . . ?
N107 C102 H10D 108.9 . . ?
C101 C102 H10D 108.9 . . ?
H10C C102 H10D 107.7 . . ?
N107 C104 C105 112.0(4) . . ?
N107 C104 H10A 109.2 . . ?
C105 C104 H10A 109.2 . . ?
N107 C104 H10B 109.2 . . ?
C105 C104 H10B 109.2 . . ?
H10A C104 H10B 107.9 . . ?
C106 C105 C112 106.0(4) . . ?
C106 C105 C104 115.9(4) . . ?
C112 C105 C104 109.0(4) . . ?
C106 C105 C109 107.9(4) . . ?
C112 C105 C109 109.1(4) . . ?
C104 C105 C109 108.8(4) . . ?
C123 C106 N103 107.3(4) . . ?
C123 C106 C105 116.0(4) . . ?
N103 C106 C105 111.5(4) . . ?
C123 C106 H106 107.2 . . ?
N103 C106 H106 107.2 . . ?
C105 C106 H106 107.2 . . ?
N103 C108 C114 106.5(4) . . ?
N103 C108 C101 112.4(4) . . ?
C114 C108 C101 111.4(4) . . ?
N103 C108 H108 108.8 . . ?
C114 C108 H108 108.8 . . ?
C101 C108 H108 108.8 . . ?
O15 C109 O16 110.5(4) . . ?
O15 C109 C101 112.2(4) . . ?
O16 C109 C101 109.7(4) . . ?
O15 C109 C105 106.9(4) . . ?
O16 C109 C105 111.2(4) . . ?
C101 C109 C105 106.3(4) . . ?
O11 C110 O12 124.9(6) . . ?
O11 C110 C101 121.6(7) . . ?
O12 C110 C101 113.3(6) . . ?
O12 C111 H11D 109.5 . . ?
O12 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O12 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O13 C112 O14 123.7(5) . . ?
O13 C112 C105 119.8(5) . . ?
O14 C112 C105 116.5(5) . . ?
O14 C113 H11G 109.5 . . ?
O14 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
O14 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
N102 C114 C115 124.5(5) . . ?
N102 C114 C108 116.7(4) . . ?
C115 C114 C108 118.7(5) . . ?
C116 C115 C114 116.0(6) . . ?
C116 C115 H115 122.0 . . ?
C114 C115 H115 122.0 . . ?
C115 C116 C117 121.8(5) . . ?
C115 C116 H116 119.1 . . ?
C117 C116 H116 119.1 . . ?
C116 C117 C119 124.1(5) . . ?
C116 C117 C118 118.4(5) . . ?
C119 C117 C118 117.4(6) . . ?
N102 C118 C122 119.9(4) . . ?
N102 C118 C117 120.2(5) . . ?
C122 C118 C117 119.9(5) . . ?
C120 C119 C117 122.4(6) . . ?
C120 C119 H119 118.8 . . ?
C117 C119 H119 118.8 . . ?
C119 C120 C121 120.4(5) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C122 C121 C120 119.2(6) . . ?
C122 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
C121 C122 C118 120.8(5) . . ?
C121 C122 H122 119.6 . . ?
C118 C122 H122 119.6 . . ?
N101 C123 C124 123.1(5) . . ?
N101 C123 C106 115.6(4) . . ?
C124 C123 C106 121.0(4) . . ?
C125 C124 C123 119.7(5) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 118.0(5) . . ?
C124 C125 H125 121.0 . . ?
C126 C125 H125 121.0 . . ?
C127 C126 C125 119.7(5) . . ?
C127 C126 C128 118.1(5) . . ?
C125 C126 C128 122.2(5) . . ?
N101 C127 C126 121.4(5) . . ?
N101 C127 C131 117.6(5) . . ?
C126 C127 C131 120.9(5) . . ?
C129 C128 C126 119.4(5) . . ?
C129 C128 H128 120.3 . . ?
C126 C128 H128 120.3 . . ?
C128 C129 C130 121.9(5) . . ?
C128 C129 H129 119.1 . . ?
C130 C129 H129 119.1 . . ?
C131 C130 C129 120.1(5) . . ?
C131 C130 H130 119.9 . . ?
C129 C130 H130 119.9 . . ?
C130 C131 C127 119.4(5) . . ?
C130 C131 H131 120.3 . . ?
C127 C131 H131 120.3 . . ?
C133 C132 N107 113.8(4) . . ?
C133 C132 H13A 108.8 . . ?
N107 C132 H13A 108.8 . . ?
C133 C132 H13B 108.8 . . ?
N107 C132 H13B 108.8 . . ?
H13A C132 H13B 107.7 . . ?
N104 C133 C134 122.1(5) . . ?
N104 C133 C132 115.4(4) . . ?
C134 C133 C132 122.2(5) . . ?
C135 C134 C133 118.9(6) . . ?
C135 C134 H134 120.6 . . ?
C133 C134 H134 120.6 . . ?
C136 C135 C134 119.1(6) . . ?
C136 C135 H135 120.4 . . ?
C134 C135 H135 120.4 . . ?
C135 C136 C137 119.7(7) . . ?
C135 C136 H136 120.2 . . ?
C137 C136 H136 120.2 . . ?
N104 C137 C136 122.0(6) . . ?
N104 C137 H137 119.0 . . ?
C136 C137 H137 119.0 . . ?
N103 C138 H13F 109.5 . . ?
N103 C138 H13G 109.5 . . ?
H13F C138 H13G 109.5 . . ?
N103 C138 H13H 109.5 . . ?
H13F C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C52 Co1 C55 176.50(19) . . ?
C52 Co1 C56 89.66(19) . . ?
C55 Co1 C56 89.15(19) . . ?
C52 Co1 C51 92.37(18) . . ?
C55 Co1 C51 88.80(17) . . ?
C56 Co1 C51 177.94(19) . . ?
C52 Co1 C53 88.04(19) . . ?
C55 Co1 C53 88.70(19) . . ?
C56 Co1 C53 91.29(18) . . ?
C51 Co1 C53 88.39(17) . . ?
C52 Co1 C54 91.00(19) . . ?
C55 Co1 C54 92.21(19) . . ?
C56 Co1 C54 86.60(19) . . ?
C51 Co1 C54 93.75(18) . . ?
C53 Co1 C54 177.69(19) . . ?
N51 Cu1 N4 92.40(13) . . ?
N51 Cu1 N3 98.00(13) . . ?
N4 Cu1 N3 168.63(13) . . ?
N51 Cu1 N7 175.85(13) . . ?
N4 Cu1 N7 83.78(13) . . ?
N3 Cu1 N7 85.69(12) . . ?
N51 Cu1 N1 89.05(12) . . ?
N4 Cu1 N1 109.06(12) . . ?
N3 Cu1 N1 75.85(11) . . ?
N7 Cu1 N1 93.70(12) . . ?
N51 Cu1 N2 88.11(12) . . ?
N4 Cu1 N2 99.52(12) . . ?
N3 Cu1 N2 76.35(11) . . ?
N7 Cu1 N2 90.94(12) . . ?
N1 Cu1 N2 151.37(11) . . ?
N52 Cu2 N104 91.38(16) . . ?
N52 Cu2 N107 175.15(16) . . ?
N104 Cu2 N107 84.30(16) . . ?
N52 Cu2 N103 97.30(15) . . ?
N104 Cu2 N103 166.93(15) . . ?
N107 Cu2 N103 86.60(15) . . ?
N52 Cu2 N102 89.15(15) . . ?
N104 Cu2 N102 114.72(16) . . ?
N107 Cu2 N102 94.65(14) . . ?
N103 Cu2 N102 75.32(15) . . ?
C14 N2 C18 117.4(3) . . ?
C14 N2 Cu1 108.2(2) . . ?
C18 N2 Cu1 134.3(3) . . ?
C23 N1 C27 118.9(3) . . ?
C23 N1 Cu1 108.7(3) . . ?
C27 N1 Cu1 132.1(3) . . ?
C4 N3 C38 107.1(3) . . ?
C4 N3 C2 113.1(3) . . ?
C38 N3 C2 107.5(3) . . ?
C4 N3 Cu1 109.2(2) . . ?
C38 N3 Cu1 111.0(2) . . ?
C2 N3 Cu1 109.0(2) . . ?
C33 N4 C37 118.4(3) . . ?
C33 N4 Cu1 113.3(3) . . ?
C37 N4 Cu1 126.3(3) . . ?
C32 N7 C6 108.4(3) . . ?
C32 N7 C8 108.5(3) . . ?
C6 N7 C8 107.1(3) . . ?
C32 N7 Cu1 107.6(2) . . ?
C6 N7 Cu1 112.2(2) . . ?
C8 N7 Cu1 112.8(2) . . ?
C51 N51 Cu1 166.3(3) . . ?
C52 N52 Cu2 165.0(4) . . ?
C114 N102 C118 119.0(4) . . ?
C114 N102 Cu2 109.5(3) . . ?
C118 N102 Cu2 129.1(3) . . ?
C123 N101 C127 117.9(4) . . ?
C104 N107 C102 110.1(4) . . ?
C104 N107 C132 109.4(4) . . ?
C102 N107 C132 107.7(4) . . ?
C104 N107 Cu2 109.4(3) . . ?
C102 N107 Cu2 112.9(3) . . ?
C132 N107 Cu2 107.2(3) . . ?
C137 N104 C133 118.1(5) . . ?
C137 N104 Cu2 127.6(4) . . ?
C133 N104 Cu2 114.0(3) . . ?
C108 N103 C138 106.5(4) . . ?
C108 N103 C106 111.8(4) . . ?
C138 N103 C106 107.5(4) . . ?
C108 N103 Cu2 109.6(3) . . ?
C138 N103 Cu2 111.6(3) . . ?
C106 N103 Cu2 109.9(3) . . ?
C10 O2 C11 115.3(4) . . ?
C12 O4 C13 116.2(3) . . ?
C9 O5 H5 109.5 . . ?
C9 O6 H6 109.5 . . ?
C110 O12 C111 116.5(6) . . ?
C112 O14 C113 115.5(5) . . ?
C109 O15 H15 109.5 . . ?
C109 O16 H16 109.5 . . ?
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
C1 C8 1.525(5) . ?
C1 C2 1.530(6) . ?
C1 C10 1.544(6) . ?
C1 C9 1.553(5) . ?
C2 N3 1.512(5) . ?
C2 C14 1.532(6) . ?
C2 H2 1.0000 . ?
C4 N3 1.483(5) . ?
C4 C23 1.519(6) . ?
C4 C5 1.565(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.519(5) . ?
C5 C12 1.535(6) . ?
C5 C9 1.551(6) . ?
C6 N7 1.491(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N7 1.492(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.392(5) . ?
C9 O6 1.402(5) . ?
C10 O1 1.206(5) . ?
C10 O2 1.308(5) . ?
C11 O2 1.450(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O3 1.185(5) . ?
C12 O4 1.332(5) . ?
C13 O4 1.451(5) . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C14 N2 1.308(5) . ?
C14 C15 1.408(6) . ?
C15 C16 1.351(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.414(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(6) . ?
C17 C19 1.434(6) . ?
C18 N2 1.380(5) . ?
C18 C22 1.408(6) . ?
C19 C20 1.358(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N1 1.314(5) . ?
C23 C24 1.406(6) . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C28 1.421(6) . ?
C26 C27 1.434(6) . ?
C27 N1 1.368(5) . ?
C27 C31 1.410(6) . ?
C28 C29 1.357(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N7 1.477(5) . ?
C32 C33 1.502(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N4 1.337(5) . ?
C33 C34 1.383(6) . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 N4 1.344(5) . ?
C37 H37 0.9500 . ?
C38 N3 1.498(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C51 N51 1.155(5) . ?
C51 Co1 1.897(5) . ?
C52 N52 1.138(5) . ?
C52 Co1 1.866(5) . ?
C53 N53 1.156(5) . ?
C53 Co1 1.901(5) . ?
C54 N54 1.147(6) . ?
C54 Co1 1.902(5) . ?
C56 N56 1.157(6) . ?
C56 Co1 1.894(5) . ?
C55 N55 1.144(5) . ?
C55 Co1 1.883(5) . ?
C101 C102 1.522(7) . ?
C101 C110 1.536(8) . ?
C101 C109 1.541(7) . ?
C101 C108 1.546(7) . ?
C102 N107 1.484(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C104 N107 1.472(6) . ?
C104 C105 1.549(7) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C106 1.527(7) . ?
C105 C112 1.538(7) . ?
C105 C109 1.550(7) . ?
C106 C123 1.506(7) . ?
C106 N103 1.506(6) . ?
C106 H106 1.0000 . ?
C108 N103 1.487(6) . ?
C108 C114 1.540(7) . ?
C108 H108 1.0000 . ?
C109 O15 1.404(6) . ?
C109 O16 1.408(6) . ?
C110 O11 1.187(8) . ?
C110 O12 1.335(8) . ?
C111 O12 1.462(8) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 O13 1.232(6) . ?
C112 O14 1.277(6) . ?
C113 O14 1.431(8) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 N102 1.307(7) . ?
C114 C115 1.434(7) . ?
C115 C116 1.368(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.379(8) . ?
C116 H116 0.9500 . ?
C117 C119 1.413(8) . ?
C117 C118 1.433(7) . ?
C118 N102 1.372(6) . ?
C118 C122 1.396(8) . ?
C119 C120 1.330(9) . ?
C119 H119 0.9500 . ?
C120 C121 1.435(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.374(7) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 N101 1.317(6) . ?
C123 C124 1.396(7) . ?
C124 C125 1.379(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.392(7) . ?
C125 H125 0.9500 . ?
C126 C127 1.389(7) . ?
C126 C128 1.454(7) . ?
C127 N101 1.382(6) . ?
C127 C131 1.404(7) . ?
C128 C129 1.344(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.395(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.379(7) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.488(7) . ?
C132 N107 1.492(6) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 N104 1.342(6) . ?
C133 C134 1.383(7) . ?
C134 C135 1.379(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.346(9) . ?
C135 H135 0.9500 . ?
C136 C137 1.388(8) . ?
C136 H136 0.9500 . ?
C137 N104 1.336(7) . ?
C137 H137 0.9500 . ?
C138 N103 1.499(6) . ?
C138 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
Cu1 N51 1.996(3) . ?
Cu1 N4 2.014(3) . ?
Cu1 N3 2.077(3) . ?
Cu1 N7 2.092(3) . ?
Cu1 N1 2.407(3) . ?
Cu1 N2 2.445(3) . ?
Cu2 N52 1.952(4) . ?
Cu2 N104 2.016(4) . ?
Cu2 N107 2.055(4) . ?
Cu2 N103 2.086(4) . ?
Cu2 N102 2.360(4) . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
O15 H15 0.8400 . ?
O16 H16 0.8400 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 N3 64.5(4) . . . . ?
C10 C1 C2 N3 -174.0(3) . . . . ?
C9 C1 C2 N3 -58.0(4) . . . . ?
C8 C1 C2 C14 -58.1(4) . . . . ?
C10 C1 C2 C14 63.3(4) . . . . ?
C9 C1 C2 C14 179.4(3) . . . . ?
N3 C4 C5 C6 -63.1(4) . . . . ?
C23 C4 C5 C6 59.6(4) . . . . ?
N3 C4 C5 C12 179.7(3) . . . . ?
C23 C4 C5 C12 -57.6(4) . . . . ?
N3 C4 C5 C9 58.3(4) . . . . ?
C23 C4 C5 C9 -179.0(3) . . . . ?
C12 C5 C6 N7 178.4(3) . . . . ?
C9 C5 C6 N7 -61.7(4) . . . . ?
C4 C5 C6 N7 59.0(4) . . . . ?
C2 C1 C8 N7 -60.2(4) . . . . ?
C10 C1 C8 N7 -180.0(3) . . . . ?
C9 C1 C8 N7 61.7(4) . . . . ?
C6 C5 C9 O5 -57.4(4) . . . . ?
C12 C5 C9 O5 58.5(4) . . . . ?
C4 C5 C9 O5 178.3(3) . . . . ?
C6 C5 C9 O6 178.1(3) . . . . ?
C12 C5 C9 O6 -66.0(4) . . . . ?
C4 C5 C9 O6 53.8(4) . . . . ?
C6 C5 C9 C1 59.4(4) . . . . ?
C12 C5 C9 C1 175.4(3) . . . . ?
C4 C5 C9 C1 -64.9(4) . . . . ?
C8 C1 C9 O5 58.3(4) . . . . ?
C2 C1 C9 O5 -176.5(3) . . . . ?
C10 C1 C9 O5 -61.2(4) . . . . ?
C8 C1 C9 O6 -178.5(3) . . . . ?
C2 C1 C9 O6 -53.3(4) . . . . ?
C10 C1 C9 O6 62.0(4) . . . . ?
C8 C1 C9 C5 -59.8(4) . . . . ?
C2 C1 C9 C5 65.4(4) . . . . ?
C10 C1 C9 C5 -179.3(3) . . . . ?
C8 C1 C10 O1 176.8(4) . . . . ?
C2 C1 C10 O1 52.7(5) . . . . ?
C9 C1 C10 O1 -63.9(5) . . . . ?
C8 C1 C10 O2 0.3(5) . . . . ?
C2 C1 C10 O2 -123.8(4) . . . . ?
C9 C1 C10 O2 119.6(4) . . . . ?
C6 C5 C12 O3 -6.7(5) . . . . ?
C9 C5 C12 O3 -125.0(4) . . . . ?
C4 C5 C12 O3 115.9(4) . . . . ?
C6 C5 C12 O4 174.2(3) . . . . ?
C9 C5 C12 O4 55.9(5) . . . . ?
C4 C5 C12 O4 -63.2(4) . . . . ?
N3 C2 C14 N2 -42.7(5) . . . . ?
C1 C2 C14 N2 81.3(4) . . . . ?
N3 C2 C14 C15 144.8(4) . . . . ?
C1 C2 C14 C15 -91.3(4) . . . . ?
N2 C14 C15 C16 -6.4(6) . . . . ?
C2 C14 C15 C16 165.5(4) . . . . ?
C14 C15 C16 C17 2.5(6) . . . . ?
C15 C16 C17 C18 3.1(6) . . . . ?
C15 C16 C17 C19 -178.7(4) . . . . ?
C16 C17 C18 N2 -5.6(6) . . . . ?
C19 C17 C18 N2 176.1(4) . . . . ?
C16 C17 C18 C22 176.4(4) . . . . ?
C19 C17 C18 C22 -1.8(6) . . . . ?
C18 C17 C19 C20 1.5(6) . . . . ?
C16 C17 C19 C20 -176.6(4) . . . . ?
C17 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C18 -0.7(7) . . . . ?
N2 C18 C22 C21 -176.6(4) . . . . ?
C17 C18 C22 C21 1.5(6) . . . . ?
N3 C4 C23 N1 40.3(5) . . . . ?
C5 C4 C23 N1 -83.6(4) . . . . ?
N3 C4 C23 C24 -145.2(4) . . . . ?
C5 C4 C23 C24 90.9(4) . . . . ?
N1 C23 C24 C25 4.5(6) . . . . ?
C4 C23 C24 C25 -169.6(4) . . . . ?
C23 C24 C25 C26 -2.7(6) . . . . ?
C24 C25 C26 C28 177.5(4) . . . . ?
C24 C25 C26 C27 -2.2(6) . . . . ?
C25 C26 C27 N1 5.9(6) . . . . ?
C28 C26 C27 N1 -173.8(4) . . . . ?
C25 C26 C27 C31 -177.1(4) . . . . ?
C28 C26 C27 C31 3.2(6) . . . . ?
C25 C26 C28 C29 177.6(4) . . . . ?
C27 C26 C28 C29 -2.7(6) . . . . ?
C26 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C29 C30 C31 C27 -0.6(7) . . . . ?
N1 C27 C31 C30 175.5(4) . . . . ?
C26 C27 C31 C30 -1.6(6) . . . . ?
N7 C32 C33 N4 -29.8(5) . . . . ?
N7 C32 C33 C34 155.5(4) . . . . ?
N4 C33 C34 C35 -3.7(7) . . . . ?
C32 C33 C34 C35 170.7(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C34 C35 C36 C37 3.5(7) . . . . ?
C35 C36 C37 N4 -2.3(7) . . . . ?
C110 C101 C102 N107 -179.7(4) . . . . ?
C109 C101 C102 N107 61.0(5) . . . . ?
C108 C101 C102 N107 -60.5(6) . . . . ?
N107 C104 C105 C106 62.5(5) . . . . ?
N107 C104 C105 C112 -178.2(4) . . . . ?
N107 C104 C105 C109 -59.3(5) . . . . ?
C112 C105 C106 C123 -58.3(5) . . . . ?
C104 C105 C106 C123 62.7(6) . . . . ?
C109 C105 C106 C123 -175.1(4) . . . . ?
C112 C105 C106 N103 178.4(4) . . . . ?
C104 C105 C106 N103 -60.5(5) . . . . ?
C109 C105 C106 N103 61.7(5) . . . . ?
C102 C101 C108 N103 64.1(6) . . . . ?
C110 C101 C108 N103 -177.4(5) . . . . ?
C109 C101 C108 N103 -56.4(6) . . . . ?
C102 C101 C108 C114 -55.4(5) . . . . ?
C110 C101 C108 C114 63.2(6) . . . . ?
C109 C101 C108 C114 -175.9(4) . . . . ?
C102 C101 C109 O15 54.3(5) . . . . ?
C110 C101 C109 O15 -62.4(6) . . . . ?
C108 C101 C109 O15 178.4(4) . . . . ?
C102 C101 C109 O16 177.5(4) . . . . ?
C110 C101 C109 O16 60.8(6) . . . . ?
C108 C101 C109 O16 -58.4(5) . . . . ?
C102 C101 C109 C105 -62.2(5) . . . . ?
C110 C101 C109 C105 -178.9(4) . . . . ?
C108 C101 C109 C105 61.9(5) . . . . ?
C106 C105 C109 O15 175.4(4) . . . . ?
C112 C105 C109 O15 60.7(5) . . . . ?
C104 C105 C109 O15 -58.1(5) . . . . ?
C106 C105 C109 O16 54.7(5) . . . . ?
C112 C105 C109 O16 -60.0(5) . . . . ?
C104 C105 C109 O16 -178.8(4) . . . . ?
C106 C105 C109 C101 -64.6(5) . . . . ?
C112 C105 C109 C101 -179.3(4) . . . . ?
C104 C105 C109 C101 61.9(5) . . . . ?
C102 C101 C110 O11 -0.8(8) . . . . ?
C109 C101 C110 O11 116.4(7) . . . . ?
C108 C101 C110 O11 -123.5(6) . . . . ?
C102 C101 C110 O12 174.4(5) . . . . ?
C109 C101 C110 O12 -68.5(6) . . . . ?
C108 C101 C110 O12 51.6(7) . . . . ?
C106 C105 C112 O13 -41.4(6) . . . . ?
C104 C105 C112 O13 -166.8(5) . . . . ?
C109 C105 C112 O13 74.5(6) . . . . ?
C106 C105 C112 O14 137.1(5) . . . . ?
C104 C105 C112 O14 11.7(6) . . . . ?
C109 C105 C112 O14 -107.0(5) . . . . ?
N103 C108 C114 N102 -42.1(6) . . . . ?
C101 C108 C114 N102 80.9(5) . . . . ?
N103 C108 C114 C115 134.9(4) . . . . ?
C101 C108 C114 C115 -102.2(5) . . . . ?
N102 C114 C115 C116 0.0(7) . . . . ?
C108 C114 C115 C116 -176.7(4) . . . . ?
C114 C115 C116 C117 1.5(8) . . . . ?
C115 C116 C117 C119 178.9(5) . . . . ?
C115 C116 C117 C118 -2.6(8) . . . . ?
C116 C117 C118 N102 2.3(7) . . . . ?
C119 C117 C118 N102 -179.1(4) . . . . ?
C116 C117 C118 C122 -179.2(5) . . . . ?
C119 C117 C118 C122 -0.5(7) . . . . ?
C116 C117 C119 C120 177.7(6) . . . . ?
C118 C117 C119 C120 -0.8(8) . . . . ?
C117 C119 C120 C121 1.3(9) . . . . ?
C119 C120 C121 C122 -0.3(8) . . . . ?
C120 C121 C122 C118 -1.0(7) . . . . ?
N102 C118 C122 C121 179.9(4) . . . . ?
C117 C118 C122 C121 1.4(7) . . . . ?
N103 C106 C123 N101 59.0(5) . . . . ?
C105 C106 C123 N101 -66.3(6) . . . . ?
N103 C106 C123 C124 -114.2(5) . . . . ?
C105 C106 C123 C124 120.5(5) . . . . ?
N101 C123 C124 C125 -4.4(8) . . . . ?
C106 C123 C124 C125 168.3(5) . . . . ?
C123 C124 C125 C126 1.5(8) . . . . ?
C124 C125 C126 C127 3.4(7) . . . . ?
C124 C125 C126 C128 -176.3(5) . . . . ?
C125 C126 C127 N101 -6.0(7) . . . . ?
C128 C126 C127 N101 173.8(4) . . . . ?
C125 C126 C127 C131 176.6(5) . . . . ?
C128 C126 C127 C131 -3.6(7) . . . . ?
C127 C126 C128 C129 0.5(7) . . . . ?
C125 C126 C128 C129 -179.8(5) . . . . ?
C126 C128 C129 C130 2.3(8) . . . . ?
C128 C129 C130 C131 -2.0(8) . . . . ?
C129 C130 C131 C127 -1.2(8) . . . . ?
N101 C127 C131 C130 -173.4(5) . . . . ?
C126 C127 C131 C130 4.1(7) . . . . ?
N107 C132 C133 N104 26.4(6) . . . . ?
N107 C132 C133 C134 -160.1(5) . . . . ?
N104 C133 C134 C135 1.7(9) . . . . ?
C132 C133 C134 C135 -171.4(5) . . . . ?
C133 C134 C135 C136 2.2(10) . . . . ?
C134 C135 C136 C137 -4.7(11) . . . . ?
C135 C136 C137 N104 3.5(10) . . . . ?
N52 C52 Co1 C55 -44(7) . . . . ?
N52 C52 Co1 C56 27(5) . . . . ?
N52 C52 Co1 C51 -153(5) . . . . ?
N52 C52 Co1 C53 -65(5) . . . . ?
N52 C52 Co1 C54 113(5) . . . . ?
N55 C55 Co1 C52 -32(16) . . . . ?
N55 C55 Co1 C56 -102(15) . . . . ?
N55 C55 Co1 C51 78(15) . . . . ?
N55 C55 Co1 C53 -11(15) . . . . ?
N55 C55 Co1 C54 172(100) . . . . ?
N56 C56 Co1 C52 97(15) . . . . ?
N56 C56 Co1 C55 -86(15) . . . . ?
N56 C56 Co1 C51 -94(15) . . . . ?
N56 C56 Co1 C53 -175(100) . . . . ?
N56 C56 Co1 C54 6(15) . . . . ?
N51 C51 Co1 C52 114(3) . . . . ?
N51 C51 Co1 C55 -63(3) . . . . ?
N51 C51 Co1 C56 -56(7) . . . . ?
N51 C51 Co1 C53 26(3) . . . . ?
N51 C51 Co1 C54 -155(3) . . . . ?
N53 C53 Co1 C52 -88(9) . . . . ?
N53 C53 Co1 C55 93(9) . . . . ?
N53 C53 Co1 C56 -178(100) . . . . ?
N53 C53 Co1 C51 4(9) . . . . ?
N53 C53 Co1 C54 -154(7) . . . . ?
N54 C54 Co1 C52 -72(7) . . . . ?
N54 C54 Co1 C55 107(7) . . . . ?
N54 C54 Co1 C56 18(7) . . . . ?
N54 C54 Co1 C51 -164(7) . . . . ?
N54 C54 Co1 C53 -7(11) . . . . ?
C15 C14 N2 C18 4.0(6) . . . . ?
C2 C14 N2 C18 -168.1(3) . . . . ?
C15 C14 N2 Cu1 -173.2(3) . . . . ?
C2 C14 N2 Cu1 14.8(4) . . . . ?
C17 C18 N2 C14 2.1(6) . . . . ?
C22 C18 N2 C14 -179.9(4) . . . . ?
C17 C18 N2 Cu1 178.4(3) . . . . ?
C22 C18 N2 Cu1 -3.7(6) . . . . ?
N51 Cu1 N2 C14 108.4(3) . . . . ?
N4 Cu1 N2 C14 -159.5(3) . . . . ?
N3 Cu1 N2 C14 9.7(3) . . . . ?
N7 Cu1 N2 C14 -75.7(3) . . . . ?
N1 Cu1 N2 C14 23.8(4) . . . . ?
N51 Cu1 N2 C18 -68.1(4) . . . . ?
N4 Cu1 N2 C18 24.0(4) . . . . ?
N3 Cu1 N2 C18 -166.8(4) . . . . ?
N7 Cu1 N2 C18 107.9(4) . . . . ?
N1 Cu1 N2 C18 -152.6(3) . . . . ?
C24 C23 N1 C27 -0.8(6) . . . . ?
C4 C23 N1 C27 173.4(3) . . . . ?
C24 C23 N1 Cu1 174.1(3) . . . . ?
C4 C23 N1 Cu1 -11.6(4) . . . . ?
C31 C27 N1 C23 178.6(4) . . . . ?
C26 C27 N1 C23 -4.4(6) . . . . ?
C31 C27 N1 Cu1 5.1(6) . . . . ?
C26 C27 N1 Cu1 -177.9(3) . . . . ?
N51 Cu1 N1 C23 -110.4(3) . . . . ?
N4 Cu1 N1 C23 157.3(2) . . . . ?
N3 Cu1 N1 C23 -11.9(2) . . . . ?
N7 Cu1 N1 C23 72.7(3) . . . . ?
N2 Cu1 N1 C23 -26.1(4) . . . . ?
N51 Cu1 N1 C27 63.6(3) . . . . ?
N4 Cu1 N1 C27 -28.6(4) . . . . ?
N3 Cu1 N1 C27 162.1(4) . . . . ?
N7 Cu1 N1 C27 -113.3(3) . . . . ?
N2 Cu1 N1 C27 147.9(3) . . . . ?
C23 C4 N3 C38 70.5(4) . . . . ?
C5 C4 N3 C38 -167.9(3) . . . . ?
C23 C4 N3 C2 -171.3(3) . . . . ?
C5 C4 N3 C2 -49.7(4) . . . . ?
C23 C4 N3 Cu1 -49.7(3) . . . . ?
C5 C4 N3 Cu1 71.8(3) . . . . ?
C1 C2 N3 C4 49.8(4) . . . . ?
C14 C2 N3 C4 171.2(3) . . . . ?
C1 C2 N3 C38 167.8(3) . . . . ?
C14 C2 N3 C38 -70.8(4) . . . . ?
C1 C2 N3 Cu1 -71.9(3) . . . . ?
C14 C2 N3 Cu1 49.5(3) . . . . ?
N51 Cu1 N3 C4 119.2(2) . . . . ?
N4 Cu1 N3 C4 -84.9(7) . . . . ?
N7 Cu1 N3 C4 -62.7(2) . . . . ?
N1 Cu1 N3 C4 32.2(2) . . . . ?
N2 Cu1 N3 C4 -154.7(3) . . . . ?
N51 Cu1 N3 C38 1.4(3) . . . . ?
N4 Cu1 N3 C38 157.3(6) . . . . ?
N7 Cu1 N3 C38 179.4(3) . . . . ?
N1 Cu1 N3 C38 -85.6(3) . . . . ?
N2 Cu1 N3 C38 87.4(3) . . . . ?
N51 Cu1 N3 C2 -116.8(2) . . . . ?
N4 Cu1 N3 C2 39.1(7) . . . . ?
N7 Cu1 N3 C2 61.3(2) . . . . ?
N1 Cu1 N3 C2 156.2(2) . . . . ?
N2 Cu1 N3 C2 -30.8(2) . . . . ?
C34 C33 N4 C37 5.0(6) . . . . ?
C32 C33 N4 C37 -169.8(4) . . . . ?
C34 C33 N4 Cu1 -159.9(3) . . . . ?
C32 C33 N4 Cu1 25.4(4) . . . . ?
C36 C37 N4 C33 -1.9(6) . . . . ?
C36 C37 N4 Cu1 160.7(3) . . . . ?
N51 Cu1 N4 C33 166.8(3) . . . . ?
N3 Cu1 N4 C33 10.6(8) . . . . ?
N7 Cu1 N4 C33 -11.6(3) . . . . ?
N1 Cu1 N4 C33 -103.4(3) . . . . ?
N2 Cu1 N4 C33 78.3(3) . . . . ?
N51 Cu1 N4 C37 3.5(3) . . . . ?
N3 Cu1 N4 C37 -152.7(6) . . . . ?
N7 Cu1 N4 C37 -174.9(4) . . . . ?
N1 Cu1 N4 C37 93.3(3) . . . . ?
N2 Cu1 N4 C37 -85.0(3) . . . . ?
C33 C32 N7 C6 139.8(4) . . . . ?
C33 C32 N7 C8 -104.2(4) . . . . ?
C33 C32 N7 Cu1 18.2(4) . . . . ?
C5 C6 N7 C32 175.2(3) . . . . ?
C5 C6 N7 C8 58.2(4) . . . . ?
C5 C6 N7 Cu1 -66.1(4) . . . . ?
C1 C8 N7 C32 -174.8(3) . . . . ?
C1 C8 N7 C6 -57.9(4) . . . . ?
C1 C8 N7 Cu1 66.1(4) . . . . ?
N51 Cu1 N7 C32 -27(2) . . . . ?
N4 Cu1 N7 C32 -4.4(3) . . . . ?
N3 Cu1 N7 C32 179.9(3) . . . . ?
N1 Cu1 N7 C32 104.4(3) . . . . ?
N2 Cu1 N7 C32 -103.9(3) . . . . ?
N51 Cu1 N7 C6 -146.4(18) . . . . ?
N4 Cu1 N7 C6 -123.6(3) . . . . ?
N3 Cu1 N7 C6 60.7(2) . . . . ?
N1 Cu1 N7 C6 -14.8(3) . . . . ?
N2 Cu1 N7 C6 136.9(2) . . . . ?
N51 Cu1 N7 C8 92.5(19) . . . . ?
N4 Cu1 N7 C8 115.3(3) . . . . ?
N3 Cu1 N7 C8 -60.4(3) . . . . ?
N1 Cu1 N7 C8 -135.9(2) . . . . ?
N2 Cu1 N7 C8 15.8(3) . . . . ?
Co1 C51 N51 Cu1 17(4) . . . . ?
N4 Cu1 N51 C51 -2.1(14) . . . . ?
N3 Cu1 N51 C51 173.3(14) . . . . ?
N7 Cu1 N51 C51 21(3) . . . . ?
N1 Cu1 N51 C51 -111.1(14) . . . . ?
N2 Cu1 N51 C51 97.3(14) . . . . ?
Co1 C52 N52 Cu2 -18(6) . . . . ?
N104 Cu2 N52 C52 -43.9(15) . . . . ?
N107 Cu2 N52 C52 -71(3) . . . . ?
N103 Cu2 N52 C52 145.9(15) . . . . ?
N102 Cu2 N52 C52 70.8(15) . . . . ?
C115 C114 N102 C118 -0.2(7) . . . . ?
C108 C114 N102 C118 176.6(4) . . . . ?
C115 C114 N102 Cu2 -164.1(4) . . . . ?
C108 C114 N102 Cu2 12.7(5) . . . . ?
C122 C118 N102 C114 -179.5(4) . . . . ?
C117 C118 N102 C114 -1.0(7) . . . . ?
C122 C118 N102 Cu2 -19.2(6) . . . . ?
C117 C118 N102 Cu2 159.3(3) . . . . ?
N52 Cu2 N102 C114 110.4(3) . . . . ?
N104 Cu2 N102 C114 -158.5(3) . . . . ?
N107 Cu2 N102 C114 -72.6(3) . . . . ?
N103 Cu2 N102 C114 12.6(3) . . . . ?
N52 Cu2 N102 C118 -51.4(4) . . . . ?
N104 Cu2 N102 C118 39.8(4) . . . . ?
N107 Cu2 N102 C118 125.6(4) . . . . ?
N103 Cu2 N102 C118 -149.1(4) . . . . ?
C124 C123 N101 C127 2.0(7) . . . . ?
C106 C123 N101 C127 -171.1(4) . . . . ?
C126 C127 N101 C123 3.2(7) . . . . ?
C131 C127 N101 C123 -179.3(4) . . . . ?
C105 C104 N107 C102 54.6(5) . . . . ?
C105 C104 N107 C132 172.9(4) . . . . ?
C105 C104 N107 Cu2 -70.0(4) . . . . ?
C101 C102 N107 C104 -56.4(5) . . . . ?
C101 C102 N107 C132 -175.7(4) . . . . ?
C101 C102 N107 Cu2 66.2(5) . . . . ?
C133 C132 N107 C104 95.6(5) . . . . ?
C133 C132 N107 C102 -144.7(4) . . . . ?
C133 C132 N107 Cu2 -22.9(5) . . . . ?
N52 Cu2 N107 C104 -79.6(19) . . . . ?
N104 Cu2 N107 C104 -106.8(3) . . . . ?
N103 Cu2 N107 C104 63.8(3) . . . . ?
N102 Cu2 N107 C104 138.8(3) . . . . ?
N52 Cu2 N107 C102 157.4(17) . . . . ?
N104 Cu2 N107 C102 130.2(3) . . . . ?
N103 Cu2 N107 C102 -59.2(3) . . . . ?
N102 Cu2 N107 C102 15.8(3) . . . . ?
N52 Cu2 N107 C132 39(2) . . . . ?
N104 Cu2 N107 C132 11.8(3) . . . . ?
N103 Cu2 N107 C132 -177.6(3) . . . . ?
N102 Cu2 N107 C132 -102.7(3) . . . . ?
C136 C137 N104 C133 0.4(8) . . . . ?
C136 C137 N104 Cu2 -172.6(5) . . . . ?
C134 C133 N104 C137 -3.0(8) . . . . ?
C132 C133 N104 C137 170.6(5) . . . . ?
C134 C133 N104 Cu2 171.0(4) . . . . ?
C132 C133 N104 Cu2 -15.5(5) . . . . ?
N52 Cu2 N104 C137 -2.9(5) . . . . ?
N107 Cu2 N104 C137 174.9(5) . . . . ?
N103 Cu2 N104 C137 128.9(7) . . . . ?
N102 Cu2 N104 C137 -92.6(5) . . . . ?
N52 Cu2 N104 C133 -176.1(3) . . . . ?
N107 Cu2 N104 C133 1.7(3) . . . . ?
N103 Cu2 N104 C133 -44.4(9) . . . . ?
N102 Cu2 N104 C133 94.2(3) . . . . ?
C114 C108 N103 C138 -69.0(5) . . . . ?
C101 C108 N103 C138 168.7(4) . . . . ?
C114 C108 N103 C106 173.9(4) . . . . ?
C101 C108 N103 C106 51.6(5) . . . . ?
C114 C108 N103 Cu2 51.8(4) . . . . ?
C101 C108 N103 Cu2 -70.4(5) . . . . ?
C123 C106 N103 C108 177.2(4) . . . . ?
C105 C106 N103 C108 -54.8(5) . . . . ?
C123 C106 N103 C138 60.7(5) . . . . ?
C105 C106 N103 C138 -171.3(4) . . . . ?
C123 C106 N103 Cu2 -60.9(4) . . . . ?
C105 C106 N103 Cu2 67.1(4) . . . . ?
N52 Cu2 N103 C108 -122.3(3) . . . . ?
N104 Cu2 N103 C108 106.5(7) . . . . ?
N107 Cu2 N103 C108 60.6(3) . . . . ?
N102 Cu2 N103 C108 -35.1(3) . . . . ?
N52 Cu2 N103 C138 -4.6(3) . . . . ?
N104 Cu2 N103 C138 -135.8(6) . . . . ?
N107 Cu2 N103 C138 178.3(3) . . . . ?
N102 Cu2 N103 C138 82.6(3) . . . . ?
N52 Cu2 N103 C106 114.5(3) . . . . ?
N104 Cu2 N103 C106 -16.7(8) . . . . ?
N107 Cu2 N103 C106 -62.6(3) . . . . ?
N102 Cu2 N103 C106 -158.3(3) . . . . ?
O1 C10 O2 C11 -0.5(7) . . . . ?
C1 C10 O2 C11 176.0(4) . . . . ?
O3 C12 O4 C13 1.3(7) . . . . ?
C5 C12 O4 C13 -179.7(4) . . . . ?
O11 C110 O12 C111 -6.5(10) . . . . ?
C101 C110 O12 C111 178.5(6) . . . . ?
O13 C112 O14 C113 -5.7(9) . . . . ?
C105 C112 O14 C113 175.9(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.095 0.000 0.500 869.3 277.2
