#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/65/2016521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016521
loop_
_publ_author_name
'Luo, Jian-Hai'
'Huang, Chang-Cang'
'Huang, Xi-He'
'Wang, Jin-Gen'
_publ_section_title
μ₂-Acetato-κ²O:O'-tris(μ₂-ferrocenecarboxylato-κ²O:O')bis[(N,N-dimethylformamide-κO)copper(II)]
_journal_coeditor_code           SQ3093
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m121
_journal_page_last               m122
_journal_paper_doi               10.1107/S0108270107044952
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu2 Fe3 (C5 H5)3 (C2 H3 O2) (C6 H4 O2)3 (C3 H7 N O)2]'
_chemical_formula_moiety         'C41 H44 Cu2 Fe3 N2 O10'
_chemical_formula_sum            'C41 H44 Cu2 Fe3 N2 O10'
_chemical_formula_weight         1019.41
_chemical_name_systematic
;
μ₂-Acetato-κ²O:O'-tris(μ₂-ferrocenecarboxylato-κ²O:O')bis[(N,N-\
dimethylformamide-\kO)copper(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL97
_cell_angle_alpha                108.96(3)
_cell_angle_beta                 94.57(3)
_cell_angle_gamma                110.33(3)
_cell_formula_units_Z            2
_cell_length_a                   10.948(2)
_cell_length_b                   13.548(3)
_cell_length_c                   15.828(3)
_cell_measurement_reflns_used    14862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2032.3(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'SHELXL97/2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19821
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.6068
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0596
_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)+(0.0962P)²+3.4415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                6613
_reflns_number_total             9106
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3093.cif
_cod_data_source_block           I
_cod_database_code               2016521
_cod_database_fobs_code          2016521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.61220(6) 0.29677(5) 0.14850(4) 0.02853(16) Uani d . 1
Cu Cu2 0.87075(6) 0.35953(5) 0.16691(4) 0.02790(16) Uani d . 1
Fe Fe2 0.73811(9) 0.15331(7) -0.19309(5) 0.0366(2) Uani d . 1
Fe Fe1 0.76655(8) 0.22841(7) 0.46343(5) 0.0373(2) Uani d . 1
Fe Fe3 0.74862(10) 0.73109(8) 0.36609(7) 0.0506(2) Uani d . 1
O O3 0.8335(4) 0.3589(3) 0.0433(2) 0.0351(8) Uani d . 1
O O7 0.8240(4) 0.1930(3) 0.1141(3) 0.0381(8) Uani d . 1
O O6 0.6555(4) 0.4598(3) 0.1752(3) 0.0359(8) Uani d . 1
O O4 0.6113(4) 0.2705(3) 0.0184(2) 0.0380(8) Uani d . 1
O O5 0.8760(4) 0.5149(3) 0.2192(3) 0.0388(9) Uani d . 1
O O2 0.6557(4) 0.3314(4) 0.2820(2) 0.0420(9) Uani d . 1
O O1 0.8682(4) 0.3497(4) 0.2867(2) 0.0402(9) Uani d . 1
O O8 0.6111(4) 0.1451(3) 0.1259(3) 0.0398(9) Uani d . 1
O O10 0.3985(4) 0.2433(4) 0.1349(3) 0.0463(10) Uani d . 1
O O9 1.0815(4) 0.4089(4) 0.1694(3) 0.0442(9) Uani d . 1
N N1 1.2437(6) 0.4268(6) 0.0902(5) 0.0675(18) Uani d . 1
N N2 0.2132(7) 0.2176(6) 0.1945(6) 0.0697(19) Uani d . 1
C C1 0.7695(6) 0.3445(4) 0.3222(3) 0.0343(11) Uani d . 1
C C2 0.7867(6) 0.3563(5) 0.4188(4) 0.0395(12) Uani d . 1
C C3 0.9086(7) 0.3769(5) 0.4743(4) 0.0460(14) Uani d . 1
H H3 0.9886 0.3847 0.4555 0.055 Uiso calc R 1
C C4 0.8882(8) 0.3834(5) 0.5624(4) 0.0548(17) Uani d . 1
H H4 0.9523 0.3977 0.6119 0.066 Uiso calc R 1
C C5 0.7540(9) 0.3645(6) 0.5617(4) 0.0573(18) Uani d . 1
H H5 0.7132 0.3626 0.6109 0.069 Uiso calc R 1
C C6 0.6905(8) 0.3487(6) 0.4738(4) 0.0521(16) Uani d . 1
H H6 0.6015 0.3357 0.4555 0.063 Uiso calc R 1
C C7 0.6141(8) 0.0739(7) 0.4289(6) 0.068(2) Uani d . 1
H H7 0.5252 0.0607 0.4304 0.082 Uiso calc R 1
C C8 0.7128(10) 0.0913(6) 0.5000(5) 0.069(2) Uani d . 1
H H8 0.7004 0.0921 0.5577 0.083 Uiso calc R 1
C C9 0.8316(9) 0.1072(6) 0.4718(6) 0.069(2) Uani d . 1
H H9 0.9123 0.1196 0.5060 0.083 Uiso calc R 1
C C10 0.8074(9) 0.1012(6) 0.3804(6) 0.068(2) Uani d . 1
H H10 0.8704 0.1100 0.3443 0.082 Uiso calc R 1
C C11 0.6745(8) 0.0800(6) 0.3539(5) 0.0597(18) Uani d . 1
H H11 0.6323 0.0712 0.2970 0.072 Uiso calc R 1
C C12 0.7189(5) 0.3073(4) -0.0066(3) 0.0301(10) Uani d . 1
C C13 0.7077(5) 0.2853(4) -0.1057(3) 0.0314(10) Uani d . 1
C C14 0.8150(6) 0.3260(5) -0.1483(4) 0.0387(12) Uani d . 1
H H14 0.9026 0.3749 -0.1183 0.046 Uiso calc R 1
C C15 0.7639(7) 0.2787(5) -0.2438(4) 0.0483(15) Uani d . 1
H H15 0.8120 0.2900 -0.2881 0.058 Uiso calc R 1
C C16 0.6262(7) 0.2108(5) -0.2599(4) 0.0459(14) Uani d . 1
H H16 0.5685 0.1701 -0.3170 0.055 Uiso calc R 1
C C17 0.5908(6) 0.2146(5) -0.1762(4) 0.0403(12) Uani d . 1
H H17 0.5061 0.1776 -0.1681 0.048 Uiso calc R 1
C C18 0.6875(9) 0.0107(6) -0.1635(7) 0.068(2) Uani d . 1
H H18 0.6154 -0.0170 -0.1383 0.082 Uiso calc R 1
C C19 0.6858(10) -0.0179(7) -0.2583(7) 0.077(3) Uani d . 1
H H19 0.6132 -0.0672 -0.3065 0.092 Uiso calc R 1
C C20 0.8156(10) 0.0431(7) -0.2648(5) 0.070(2) Uani d . 1
H H20 0.8440 0.0413 -0.3189 0.084 Uiso calc R 1
C C21 0.8948(7) 0.1067(6) -0.1768(5) 0.0547(16) Uani d . 1
H H21 0.9849 0.1540 -0.1621 0.066 Uiso calc R 1
C C22 0.8153(8) 0.0872(6) -0.1148(5) 0.0521(16) Uani d . 1
H H22 0.8431 0.1198 -0.0514 0.062 Uiso calc R 1
C C23 0.7722(5) 0.5336(4) 0.2103(3) 0.0316(10) Uani d . 1
C C24 0.7895(6) 0.6546(5) 0.2447(4) 0.0390(12) Uani d . 1
C C25 0.9056(7) 0.7480(6) 0.3031(5) 0.0557(17) Uani d . 1
H H25 0.9856 0.7444 0.3231 0.067 Uiso calc R 1
C C26 0.8796(7) 0.8480(6) 0.3260(6) 0.064(2) Uani d . 1
H H26 0.9389 0.9211 0.3636 0.076 Uiso calc R 1
C C27 0.7461(8) 0.8160(6) 0.2810(5) 0.0613(18) Uani d . 1
H H27 0.7026 0.8646 0.2835 0.074 Uiso calc R 1
C C28 0.6914(7) 0.6974(6) 0.2318(5) 0.0517(15) Uani d . 1
H H28 0.6050 0.6543 0.1967 0.062 Uiso calc R 1
C C29 0.7967(13) 0.7074(11) 0.4817(7) 0.1035(17) Uani d . 1
H H29 0.8765 0.7039 0.5022 0.124 Uiso calc R 1
C C30 0.7749(13) 0.8055(11) 0.5033(7) 0.1035(17) Uani d . 1
H H30 0.8348 0.8789 0.5398 0.124 Uiso calc R 1
C C31 0.6402(13) 0.7706(11) 0.4575(7) 0.1035(17) Uani d . 1
H H31 0.5955 0.8181 0.4589 0.124 Uiso calc R 1
C C32 0.5877(13) 0.6540(11) 0.4106(7) 0.1035(17) Uani d . 1
H H32 0.5019 0.6094 0.3749 0.124 Uiso calc R 1
C C33 0.6860(13) 0.6156(12) 0.4263(7) 0.1035(17) Uani d . 1
H H33 0.6779 0.5406 0.4032 0.124 Uiso calc R 1
C C35 0.6934(8) -0.0006(5) 0.0838(5) 0.0558(17) Uani d . 1
H H35A 0.7419 -0.0080 0.1331 0.084 Uiso calc R 1
H H35B 0.7273 -0.0232 0.0298 0.084 Uiso calc R 1
H H35C 0.6005 -0.0483 0.0720 0.084 Uiso calc R 1
C C36 1.1219(7) 0.3952(6) 0.0992(6) 0.0590(18) Uani d . 1
H H36 1.0569 0.3571 0.0452 0.071 Uiso calc R 1
C C37 1.3472(11) 0.4908(11) 0.1742(10) 0.112(2) Uani d . 1
H H37A 1.3168 0.4657 0.2218 0.168 Uiso calc R 1
H H37B 1.3659 0.5703 0.1923 0.168 Uiso calc R 1
H H37C 1.4268 0.4784 0.1638 0.168 Uiso calc R 1
C C38 1.2905(11) 0.4134(11) 0.0096(9) 0.112(2) Uani d . 1
H H38A 1.2170 0.3662 -0.0420 0.168 Uiso calc R 1
H H38B 1.3532 0.3784 0.0093 0.168 Uiso calc R 1
H H38C 1.3336 0.4865 0.0060 0.168 Uiso calc R 1
C C34 0.7101(6) 0.1220(5) 0.1097(4) 0.0373(12) Uani d . 1
C C40 0.1239(11) 0.1510(11) 0.1034(10) 0.112(2) Uani d . 1
H H40A 0.1700 0.1690 0.0579 0.168 Uiso calc R 1
H H40B 0.0466 0.1691 0.1017 0.168 Uiso calc R 1
H H40C 0.0967 0.0714 0.0913 0.168 Uiso calc R 1
C C41 0.1499(11) 0.2274(10) 0.2676(9) 0.112(2) Uani d . 1
H H41A 0.2151 0.2753 0.3237 0.168 Uiso calc R 1
H H41B 0.1043 0.1535 0.2691 0.168 Uiso calc R 1
H H41C 0.0867 0.2601 0.2606 0.168 Uiso calc R 1
C C39 0.3427(8) 0.2540(7) 0.1983(6) 0.062(2) Uani d . 1
H H39 0.3977 0.2924 0.2565 0.074 Uiso calc R 1
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'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O8 Cu1 O4 89.37(17) y
O8 Cu1 O6 167.62(15) ?
O4 Cu1 O6 89.89(16) y
O8 Cu1 O2 88.57(18) y
O4 Cu1 O2 167.40(16) ?
O6 Cu1 O2 89.46(17) y
O8 Cu1 O10 95.06(16) y
O4 Cu1 O10 96.20(17) y
O6 Cu1 O10 97.31(16) y
O2 Cu1 O10 96.36(17) y
O8 Cu1 Cu2 84.26(12) ?
O4 Cu1 Cu2 84.55(12) ?
O6 Cu1 Cu2 83.36(11) ?
O2 Cu1 Cu2 82.87(12) ?
O10 Cu1 Cu2 178.98(12) ?
O1 Cu2 O3 168.23(16) y
O1 Cu2 O5 89.34(17) ?
O3 Cu2 O5 89.81(17) y
O1 Cu2 O7 88.32(17) y
O3 Cu2 O7 90.03(17) y
O5 Cu2 O7 167.72(16) ?
O1 Cu2 O9 99.92(17) y
O3 Cu2 O9 91.85(16) y
O5 Cu2 O9 96.55(17) y
O7 Cu2 O9 95.72(16) y
O1 Cu2 Cu1 85.06(12) ?
O3 Cu2 Cu1 83.17(11) ?
O5 Cu2 Cu1 84.36(12) ?
O7 Cu2 Cu1 83.44(12) ?
O9 Cu2 Cu1 174.93(11) ?
C13 Fe2 C22 106.6(2) ?
C13 Fe2 C14 41.3(2) ?
C22 Fe2 C14 115.7(3) ?
C13 Fe2 C18 116.4(3) ?
C22 Fe2 C18 39.9(3) ?
C14 Fe2 C18 148.9(3) ?
C13 Fe2 C20 166.1(3) ?
C22 Fe2 C20 67.1(3) ?
C14 Fe2 C20 128.8(3) ?
C18 Fe2 C20 67.4(3) ?
C13 Fe2 C21 127.6(3) ?
C22 Fe2 C21 39.8(3) ?
C14 Fe2 C21 107.1(3) ?
C18 Fe2 C21 67.1(3) ?
C20 Fe2 C21 39.9(3) ?
C13 Fe2 C15 68.7(2) ?
C22 Fe2 C15 149.3(3) ?
C14 Fe2 C15 40.5(2) ?
C18 Fe2 C15 169.9(3) ?
C20 Fe2 C15 109.9(3) ?
C21 Fe2 C15 117.7(3) ?
C13 Fe2 C19 150.7(3) ?
C22 Fe2 C19 67.7(3) ?
C14 Fe2 C19 167.7(3) ?
C18 Fe2 C19 40.7(4) ?
C20 Fe2 C19 40.2(4) ?
C21 Fe2 C19 67.5(3) ?
C15 Fe2 C19 131.0(3) ?
C13 Fe2 C16 68.0(2) ?
C22 Fe2 C16 167.9(3) ?
C14 Fe2 C16 67.9(3) ?
C18 Fe2 C16 131.6(3) ?
C20 Fe2 C16 120.6(3) ?
C21 Fe2 C16 151.9(3) ?
C15 Fe2 C16 40.4(3) ?
C19 Fe2 C16 111.4(3) ?
C13 Fe2 C17 40.9(2) ?
C22 Fe2 C17 129.2(2) ?
C14 Fe2 C17 68.7(2) ?
C18 Fe2 C17 109.5(3) ?
C20 Fe2 C17 152.5(3) ?
C21 Fe2 C17 166.4(3) ?
C15 Fe2 C17 68.1(2) ?
C19 Fe2 C17 119.2(3) ?
C16 Fe2 C17 39.8(2) ?
C3 Fe1 C10 108.2(3) ?
C3 Fe1 C2 41.3(2) ?
C10 Fe1 C2 114.7(3) ?
C3 Fe1 C11 130.4(3) ?
C10 Fe1 C11 40.0(3) ?
C2 Fe1 C11 107.5(3) ?
C3 Fe1 C8 148.2(3) ?
C10 Fe1 C8 67.6(3) ?
C2 Fe1 C8 170.3(3) ?
C11 Fe1 C8 67.7(3) ?
C3 Fe1 C7 169.9(3) ?
C10 Fe1 C7 67.8(3) ?
C2 Fe1 C7 130.9(3) ?
C11 Fe1 C7 40.8(3) ?
C8 Fe1 C7 40.1(3) ?
C3 Fe1 C9 116.1(3) ?
C10 Fe1 C9 41.0(3) ?
C2 Fe1 C9 147.8(3) ?
C11 Fe1 C9 68.0(3) ?
C8 Fe1 C9 39.6(4) ?
C7 Fe1 C9 67.5(4) ?
C3 Fe1 C6 68.5(3) ?
C10 Fe1 C6 147.1(3) ?
C2 Fe1 C6 40.8(2) ?
C11 Fe1 C6 115.9(3) ?
C8 Fe1 C6 132.6(3) ?
C7 Fe1 C6 109.5(3) ?
C9 Fe1 C6 170.7(3) ?
C3 Fe1 C5 67.9(3) ?
C10 Fe1 C5 170.6(4) ?
C2 Fe1 C5 68.5(2) ?
C11 Fe1 C5 149.0(3) ?
C8 Fe1 C5 110.9(3) ?
C7 Fe1 C5 117.5(3) ?
C9 Fe1 C5 132.0(3) ?
C6 Fe1 C5 40.7(3) ?
C3 Fe1 C4 40.5(3) ?
C10 Fe1 C4 131.7(3) ?
C2 Fe1 C4 68.7(2) ?
C11 Fe1 C4 169.5(3) ?
C8 Fe1 C4 117.5(3) ?
C7 Fe1 C4 148.9(3) ?
C9 Fe1 C4 109.7(3) ?
C6 Fe1 C4 68.0(3) ?
C5 Fe1 C4 39.9(3) ?
C31 Fe3 C29 67.2(5) ?
C31 Fe3 C28 122.9(4) ?
C29 Fe3 C28 159.9(4) ?
C31 Fe3 C32 40.2(4) ?
C29 Fe3 C32 66.7(5) ?
C28 Fe3 C32 108.6(4) ?
C31 Fe3 C30 41.7(4) ?
C29 Fe3 C30 39.7(4) ?
C28 Fe3 C30 159.1(4) ?
C32 Fe3 C30 68.7(5) ?
C31 Fe3 C24 158.7(4) ?
C29 Fe3 C24 123.7(4) ?
C28 Fe3 C24 40.9(2) ?
C32 Fe3 C24 123.1(4) ?
C30 Fe3 C24 158.1(4) ?
C31 Fe3 C25 159.4(4) ?
C29 Fe3 C25 108.3(4) ?
C28 Fe3 C25 68.4(3) ?
C32 Fe3 C25 158.6(4) ?
C30 Fe3 C25 121.8(4) ?
C24 Fe3 C25 40.7(3) ?
C31 Fe3 C33 67.2(5) ?
C29 Fe3 C33 39.3(5) ?
C28 Fe3 C33 124.6(4) ?
C32 Fe3 C33 39.9(4) ?
C30 Fe3 C33 67.5(5) ?
C24 Fe3 C33 108.5(4) ?
C25 Fe3 C33 123.0(4) ?
C31 Fe3 C27 107.9(4) ?
C29 Fe3 C27 158.3(4) ?
C28 Fe3 C27 40.7(3) ?
C32 Fe3 C27 124.1(4) ?
C30 Fe3 C27 122.4(4) ?
C24 Fe3 C27 68.7(3) ?
C25 Fe3 C27 68.4(3) ?
C33 Fe3 C27 160.4(4) ?
C31 Fe3 C26 123.3(4) ?
C29 Fe3 C26 122.8(5) ?
C28 Fe3 C26 68.6(3) ?
C32 Fe3 C26 159.9(4) ?
C30 Fe3 C26 106.4(4) ?
C24 Fe3 C26 68.7(3) ?
C25 Fe3 C26 40.7(3) ?
C33 Fe3 C26 158.0(4) ?
C27 Fe3 C26 40.8(3) ?
C12 O3 Cu2 121.8(3) ?
C34 O7 Cu2 121.7(3) ?
C23 O6 Cu1 121.6(3) ?
C12 O4 Cu1 120.3(3) ?
C23 O5 Cu2 121.2(4) ?
C1 O2 Cu1 121.8(3) ?
C1 O1 Cu2 122.0(4) ?
C34 O8 Cu1 122.4(3) ?
C39 O10 Cu1 124.8(5) ?
C36 O9 Cu2 121.0(5) ?
C36 N1 C38 128.2(9) ?
C36 N1 C37 116.8(8) ?
C38 N1 C37 114.9(8) ?
C39 N2 C41 127.3(9) ?
C39 N2 C40 117.3(7) ?
C41 N2 C40 115.2(8) ?
O1 C1 O2 125.2(5) ?
O1 C1 C2 117.1(5) ?
O2 C1 C2 117.6(5) ?
C6 C2 C3 107.0(5) ?
C6 C2 C1 128.6(6) ?
C3 C2 C1 124.4(5) ?
C6 C2 Fe1 70.2(3) ?
C3 C2 Fe1 68.9(3) ?
C1 C2 Fe1 125.3(4) ?
C4 C3 C2 108.8(6) ?
C4 C3 Fe1 71.4(4) ?
C2 C3 Fe1 69.8(3) ?
C4 C3 H3 125.6 ?
C2 C3 H3 125.6 ?
Fe1 C3 H3 124.8 ?
C5 C4 C3 107.6(6) ?
C5 C4 Fe1 69.7(4) ?
C3 C4 Fe1 68.2(3) ?
C5 C4 H4 126.2 ?
C3 C4 H4 126.2 ?
Fe1 C4 H4 127.5 ?
C4 C5 C6 108.8(6) ?
C4 C5 Fe1 70.4(4) ?
C6 C5 Fe1 69.5(4) ?
C4 C5 H5 125.6 ?
C6 C5 H5 125.6 ?
Fe1 C5 H5 126.1 ?
C2 C6 C5 107.8(6) ?
C2 C6 Fe1 69.0(3) ?
C5 C6 Fe1 69.8(4) ?
C2 C6 H6 126.1 ?
C5 C6 H6 126.1 ?
Fe1 C6 H6 126.6 ?
C8 C7 C11 107.2(7) ?
C8 C7 Fe1 69.7(4) ?
C11 C7 Fe1 69.3(4) ?
C8 C7 H7 126.4 ?
C11 C7 H7 126.4 ?
Fe1 C7 H7 126.2 ?
C9 C8 C7 109.5(7) ?
C9 C8 Fe1 70.5(4) ?
C7 C8 Fe1 70.2(4) ?
C9 C8 H8 125.2 ?
C7 C8 H8 125.2 ?
Fe1 C8 H8 125.6 ?
C8 C9 C10 107.0(8) ?
C8 C9 Fe1 69.9(4) ?
C10 C9 Fe1 68.5(4) ?
C8 C9 H9 126.5 ?
C10 C9 H9 126.5 ?
Fe1 C9 H9 126.6 ?
C11 C10 C9 108.6(7) ?
C11 C10 Fe1 70.6(4) ?
C9 C10 Fe1 70.4(4) ?
C11 C10 H10 125.7 ?
C9 C10 H10 125.7 ?
Fe1 C10 H10 124.9 ?
C10 C11 C7 107.8(7) ?
C10 C11 Fe1 69.5(4) ?
C7 C11 Fe1 70.0(4) ?
C10 C11 H11 126.1 ?
C7 C11 H11 126.1 ?
Fe1 C11 H11 126.0 ?
O3 C12 O4 126.5(5) ?
O3 C12 C13 117.1(4) ?
O4 C12 C13 116.4(5) ?
C17 C13 C14 107.6(5) ?
C17 C13 C12 126.3(5) ?
C14 C13 C12 126.0(5) ?
C17 C13 Fe2 70.6(3) ?
C14 C13 Fe2 69.7(3) ?
C12 C13 Fe2 122.2(3) ?
C15 C14 C13 107.8(5) ?
C15 C14 Fe2 70.2(3) ?
C13 C14 Fe2 68.9(3) ?
C15 C14 H14 126.1 ?
C13 C14 H14 126.1 ?
Fe2 C14 H14 126.3 ?
C14 C15 C16 107.6(5) ?
C14 C15 Fe2 69.3(3) ?
C16 C15 Fe2 70.0(3) ?
C14 C15 H15 126.2 ?
C16 C15 H15 126.2 ?
Fe2 C15 H15 126.1 ?
C17 C16 C15 109.3(5) ?
C17 C16 Fe2 70.1(3) ?
C15 C16 Fe2 69.6(4) ?
C17 C16 H16 125.3 ?
C15 C16 H16 125.3 ?
Fe2 C16 H16 126.5 ?
C16 C17 C13 107.7(5) ?
C16 C17 Fe2 70.1(3) ?
C13 C17 Fe2 68.5(3) ?
C16 C17 H17 126.2 ?
C13 C17 H17 126.2 ?
Fe2 C17 H17 126.8 ?
C22 C18 C19 108.3(7) ?
C22 C18 Fe2 70.0(4) ?
C19 C18 Fe2 70.2(4) ?
C22 C18 H18 125.9 ?
C19 C18 H18 125.9 ?
Fe2 C18 H18 125.6 ?
C20 C19 C18 106.4(8) ?
C20 C19 Fe2 69.6(4) ?
C18 C19 Fe2 69.2(4) ?
C20 C19 H19 126.8 ?
C18 C19 H19 126.8 ?
Fe2 C19 H19 126.0 ?
C21 C20 C19 108.8(7) ?
C21 C20 Fe2 70.3(4) ?
C19 C20 Fe2 70.2(4) ?
C21 C20 H20 125.6 ?
C19 C20 H20 125.6 ?
Fe2 C20 H20 125.5 ?
C22 C21 C20 108.0(7) ?
C22 C21 Fe2 69.5(4) ?
C20 C21 Fe2 69.8(4) ?
C22 C21 H21 126.0 ?
C20 C21 H21 126.0 ?
Fe2 C21 H21 126.2 ?
C18 C22 C21 108.5(7) ?
C18 C22 Fe2 70.2(4) ?
C21 C22 Fe2 70.6(4) ?
C18 C22 H22 125.7 ?
C21 C22 H22 125.7 ?
Fe2 C22 H22 125.1 ?
O5 C23 O6 126.1(5) ?
O5 C23 C24 116.6(5) ?
O6 C23 C24 117.2(5) ?
C28 C24 C25 107.3(5) ?
C28 C24 C23 126.9(5) ?
C25 C24 C23 125.6(5) ?
C28 C24 Fe3 69.0(3) ?
C25 C24 Fe3 69.8(3) ?
C23 C24 Fe3 122.7(4) ?
C24 C25 C26 108.6(6) ?
C24 C25 Fe3 69.5(3) ?
C26 C25 Fe3 70.0(4) ?
C24 C25 H25 125.7 ?
C26 C25 H25 125.7 ?
Fe3 C25 H25 126.4 ?
C25 C26 C27 107.5(6) ?
C25 C26 Fe3 69.3(4) ?
C27 C26 Fe3 69.4(4) ?
C25 C26 H26 126.3 ?
C27 C26 H26 126.3 ?
Fe3 C26 H26 126.6 ?
C28 C27 C26 107.8(6) ?
C28 C27 Fe3 68.9(4) ?
C26 C27 Fe3 69.9(4) ?
C28 C27 H27 126.1 ?
C26 C27 H27 126.1 ?
Fe3 C27 H27 126.7 ?
C27 C28 C24 108.8(6) ?
C27 C28 Fe3 70.4(4) ?
C24 C28 Fe3 70.1(4) ?
C27 C28 H28 125.6 ?
C24 C28 H28 125.6 ?
Fe3 C28 H28 125.5 ?
C33 C29 C30 111.1(13) ?
C33 C29 Fe3 71.1(7) ?
C30 C29 Fe3 70.3(7) ?
C33 C29 H29 124.4 ?
C30 C29 H29 124.4 ?
Fe3 C29 H29 125.7 ?
C29 C30 C31 105.0(12) ?
C29 C30 Fe3 70.0(6) ?
C31 C30 Fe3 68.3(6) ?
C29 C30 H30 127.5 ?
C31 C30 H30 127.5 ?
Fe3 C30 H30 125.8 ?
C32 C31 C30 108.3(12) ?
C32 C31 Fe3 70.7(6) ?
C30 C31 Fe3 70.0(6) ?
C32 C31 H31 125.8 ?
C30 C31 H31 125.8 ?
Fe3 C31 H31 125.0 ?
C31 C32 C33 107.7(13) ?
C31 C32 Fe3 69.0(7) ?
C33 C32 Fe3 70.7(7) ?
C31 C32 H32 126.2 ?
C33 C32 H32 126.2 ?
Fe3 C32 H32 125.7 ?
C29 C33 C32 107.8(12) ?
C29 C33 Fe3 69.6(7) ?
C32 C33 Fe3 69.4(7) ?
C29 C33 H33 126.1 ?
C32 C33 H33 126.1 ?
Fe3 C33 H33 126.5 ?
C34 C35 H35A 109.5 ?
C34 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C34 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
O9 C36 N1 128.0(8) ?
O9 C36 H36 116.0 ?
N1 C36 H36 116.0 ?
N1 C37 H37A 109.5 ?
N1 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
N1 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
N1 C38 H38A 109.5 ?
N1 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
N1 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
O8 C34 O7 125.3(5) ?
O8 C34 C35 117.8(5) ?
O7 C34 C35 116.9(5) ?
N2 C40 H40A 109.5 ?
N2 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
N2 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
N2 C41 H41A 109.5 ?
N2 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
N2 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
O10 C39 N2 127.7(9) ?
O10 C39 H39 116.2 ?
N2 C39 H39 116.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O8 1.964(4) y
Cu1 O4 1.970(4) y
Cu1 O6 1.978(4) y
Cu1 O2 1.987(4) y
Cu1 O10 2.164(4) y
Cu1 Cu2 2.6183(11) y
Cu2 O1 1.945(4) y
Cu2 O3 1.963(4) y
Cu2 O5 1.973(4) y
Cu2 O7 1.988(4) y
Cu2 O9 2.161(4) y
Fe2 C13 2.025(5) ?
Fe2 C22 2.034(6) ?
Fe2 C14 2.036(6) ?
Fe2 C18 2.036(7) ?
Fe2 C20 2.042(7) ?
Fe2 C21 2.048(7) ?
Fe2 C15 2.049(6) ?
Fe2 C19 2.049(7) ?
Fe2 C16 2.053(6) ?
Fe2 C17 2.054(6) ?
Fe1 C3 2.013(6) ?
Fe1 C10 2.014(7) ?
Fe1 C2 2.025(6) ?
Fe1 C11 2.028(7) ?
Fe1 C8 2.031(7) ?
Fe1 C7 2.037(8) ?
Fe1 C9 2.039(7) ?
Fe1 C6 2.042(7) ?
Fe1 C5 2.046(6) ?
Fe1 C4 2.055(6) ?
Fe3 C31 2.000(9) ?
Fe3 C29 2.018(12) ?
Fe3 C28 2.019(7) ?
Fe3 C32 2.022(11) ?
Fe3 C30 2.023(10) ?
Fe3 C24 2.033(5) ?
Fe3 C25 2.037(6) ?
Fe3 C33 2.038(12) ?
Fe3 C27 2.040(8) ?
Fe3 C26 2.046(8) ?
O3 C12 1.249(6) ?
O7 C34 1.264(7) ?
O6 C23 1.257(6) ?
O4 C12 1.261(6) ?
O5 C23 1.255(6) ?
O2 C1 1.279(7) ?
O1 C1 1.249(6) ?
O8 C34 1.250(7) ?
O10 C39 1.211(7) ?
O9 C36 1.210(8) ?
N1 C36 1.287(8) ?
N1 C38 1.393(12) ?
N1 C37 1.460(15) ?
N2 C39 1.319(9) ?
N2 C41 1.389(12) ?
N2 C40 1.472(15) ?
C1 C2 1.474(7) ?
C2 C6 1.416(8) ?
C2 C3 1.423(9) ?
C3 C4 1.408(9) ?
C3 H3 0.9300 ?
C4 C5 1.399(11) ?
C4 H4 0.9300 ?
C5 C6 1.420(9) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C8 1.396(12) ?
C7 C11 1.416(11) ?
C7 H7 0.9300 ?
C8 C9 1.377(12) ?
C8 H8 0.9300 ?
C9 C10 1.420(12) ?
C9 H9 0.9300 ?
C10 C11 1.381(11) ?
C10 H10 0.9300 ?
C11 H11 0.9300 ?
C12 C13 1.485(7) ?
C13 C17 1.424(8) ?
C13 C14 1.434(7) ?
C14 C15 1.413(8) ?
C14 H14 0.9300 ?
C15 C16 1.416(10) ?
C15 H15 0.9300 ?
C16 C17 1.399(8) ?
C16 H16 0.9300 ?
C17 H17 0.9300 ?
C18 C22 1.388(11) ?
C18 C19 1.420(12) ?
C18 H18 0.9300 ?
C19 C20 1.405(13) ?
C19 H19 0.9300 ?
C20 C21 1.394(11) ?
C20 H20 0.9300 ?
C21 C22 1.391(9) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
C23 C24 1.486(7) ?
C24 C28 1.416(9) ?
C24 C25 1.416(9) ?
C25 C26 1.419(9) ?
C25 H25 0.9300 ?
C26 C27 1.423(11) ?
C26 H26 0.9300 ?
C27 C28 1.411(9) ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
C29 C33 1.364(16) ?
C29 C30 1.371(16) ?
C29 H29 0.9300 ?
C30 C31 1.431(16) ?
C30 H30 0.9300 ?
C31 C32 1.384(16) ?
C31 H31 0.9300 ?
C32 C33 1.386(15) ?
C32 H32 0.9300 ?
C33 H33 0.9300 ?
C35 C34 1.515(8) ?
C35 H35A 0.9600 ?
C35 H35B 0.9600 ?
C35 H35C 0.9600 ?
C36 H36 0.9300 ?
C37 H37A 0.9600 ?
C37 H37B 0.9600 ?
C37 H37C 0.9600 ?
C38 H38A 0.9600 ?
C38 H38B 0.9600 ?
C38 H38C 0.9600 ?
C40 H40A 0.9600 ?
C40 H40B 0.9600 ?
C40 H40C 0.9600 ?
C41 H41A 0.9600 ?
C41 H41B 0.9600 ?
C41 H41C 0.9600 ?
C39 H39 0.9300 ?
