#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/76/2017620.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_2017620
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)].
 Corrigendum
;
_journal_coeditor_code           LN3142
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e11
_journal_page_last               e12
_journal_paper_doi               10.1107/S0108270110009443
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
;
[Cu2 Fe3 (C5 H5)3 (C2 H3 O2) (C6 H4 O2)3 (C3 H7 N O)2]0.84
[Cu2 Fe2 (C5 H5)2 (C2 H3 O2)2 (C6 H4 O2)2 (C3 H7 N O)2]0.16
;
_chemical_formula_moiety
'0.84(C41 H44 Cu2 Fe3 N2 O10), 0.16(C32 H38 Cu2 Fe2 N2 O10)'
_chemical_formula_sum            'C39.57 H43.05 Cu2 Fe2.84 N2 O10'
_chemical_formula_weight         992.40
_chemical_name_systematic
;μ₂-Acetato-κ²O:O'-tris(μ₂-ferrocenecarboxylato-
κ²O:O')bis[(N,N-
dimethylformamide-κO)copper(II)]--
bis(μ₂-Acetato-κ²O:O')-bis(μ₂-ferrocenecarboxylato-
κ²O:O')bis[(N,N-
dimethylformamide-κO)copper(II)] (0.84/0.16)
;
_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           SHELXL-97
_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    298.0(10)
_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 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.079
_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    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1012.9
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+2.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                6613
_reflns_number_total             9106
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3142.cif
_cod_data_source_block           I
_cod_database_code               2017620
_cod_database_fobs_code          2017620
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.61217(5) 0.29677(5) 0.14850(4) 0.02986(14) Uani d . 1 . .
Cu Cu2 0.87074(5) 0.35951(5) 0.16692(3) 0.02921(14) Uani d . 1 . .
Fe Fe1 0.76657(7) 0.22835(6) 0.46340(5) 0.03879(18) Uani d . 1 . .
Fe Fe2 0.73807(8) 0.15331(6) -0.19310(5) 0.03804(18) Uani d . 1 . .
Fe Fe3 0.74858(9) 0.73109(7) 0.36605(6) 0.0403(3) Uani d P 0.841(3) . .
O O1 0.8683(3) 0.3497(3) 0.2867(2) 0.0414(8) Uani d . 1 . .
O O2 0.6557(4) 0.3313(3) 0.2818(2) 0.0431(8) Uani d . 1 . .
O O3 0.8339(3) 0.3588(3) 0.0434(2) 0.0367(7) Uani d . 1 . .
O O4 0.6113(3) 0.2709(3) 0.0187(2) 0.0389(7) Uani d . 1 . .
O O5 0.8759(3) 0.5148(3) 0.2192(2) 0.0404(8) Uani d . 1 A .
O O6 0.6552(3) 0.4596(3) 0.1752(2) 0.0368(7) Uani d . 1 A .
O O7 0.8244(3) 0.1932(3) 0.1146(2) 0.0394(8) Uani d . 1 . .
O O8 0.6111(3) 0.1451(3) 0.1261(2) 0.0414(8) Uani d . 1 . .
O O9 1.0815(3) 0.4090(3) 0.1697(3) 0.0455(8) Uani d . 1 . .
O O10 0.3985(3) 0.2433(3) 0.1349(3) 0.0476(9) Uani d . 1 . .
N N1 1.2442(5) 0.4275(5) 0.0907(5) 0.0694(16) Uani d . 1 . .
N N2 0.2139(6) 0.2184(6) 0.1952(5) 0.0739(18) Uani d . 1 . .
C C1 0.7690(5) 0.3446(4) 0.3221(3) 0.0355(10) Uani d . 1 . .
C C2 0.7866(5) 0.3564(4) 0.4189(3) 0.0411(11) Uani d . 1 . .
C C3 0.9090(6) 0.3771(4) 0.4745(4) 0.0472(12) Uani d . 1 . .
H H3 0.9892 0.3850 0.4559 0.057 Uiso calc R 1 . .
C C4 0.8875(7) 0.3833(5) 0.5623(4) 0.0571(15) Uani d . 1 . .
H H4 0.9512 0.3973 0.6120 0.069 Uiso calc R 1 . .
C C5 0.7545(7) 0.3648(5) 0.5615(4) 0.0580(16) Uani d . 1 . .
H H5 0.7137 0.3632 0.6107 0.070 Uiso calc R 1 . .
C C6 0.6911(7) 0.3489(5) 0.4742(4) 0.0531(14) Uani d . 1 . .
H H6 0.6020 0.3357 0.4562 0.064 Uiso calc R 1 . .
C C7 0.6142(7) 0.0739(6) 0.4286(5) 0.0698(18) Uani d . 1 . .
H H7 0.5253 0.0606 0.4300 0.084 Uiso calc R 1 . .
C C8 0.7122(8) 0.0912(5) 0.4995(5) 0.0707(19) Uani d . 1 . .
H H8 0.6992 0.0919 0.5571 0.085 Uiso calc R 1 . .
C C9 0.8316(8) 0.1073(5) 0.4718(5) 0.0714(19) Uani d . 1 . .
H H9 0.9122 0.1198 0.5063 0.086 Uiso calc R 1 . .
C C10 0.8077(7) 0.1012(5) 0.3807(5) 0.0696(19) Uani d . 1 . .
H H10 0.8707 0.1099 0.3446 0.084 Uiso calc R 1 . .
C C11 0.6743(7) 0.0801(5) 0.3542(4) 0.0617(16) Uani d . 1 . .
H H11 0.6322 0.0715 0.2973 0.074 Uiso calc R 1 . .
C C12 0.7186(5) 0.3072(4) -0.0067(3) 0.0307(9) Uani d . 1 . .
C C13 0.7078(5) 0.2852(4) -0.1062(3) 0.0326(9) Uani d . 1 . .
C C14 0.8151(5) 0.3259(4) -0.1484(3) 0.0395(11) Uani d . 1 . .
H H14 0.9028 0.3745 -0.1184 0.047 Uiso calc R 1 . .
C C15 0.7641(6) 0.2789(5) -0.2437(4) 0.0498(14) Uani d . 1 . .
H H15 0.8122 0.2906 -0.2879 0.060 Uiso calc R 1 . .
C C16 0.6269(6) 0.2108(5) -0.2599(3) 0.0469(13) Uani d . 1 . .
H H16 0.5693 0.1697 -0.3172 0.056 Uiso calc R 1 . .
C C17 0.5912(5) 0.2150(4) -0.1762(3) 0.0421(11) Uani d . 1 . .
H H17 0.5065 0.1784 -0.1681 0.051 Uiso calc R 1 . .
C C18 0.6870(8) 0.0107(6) -0.1635(6) 0.071(2) Uani d . 1 . .
H H18 0.6147 -0.0172 -0.1385 0.085 Uiso calc R 1 . .
C C19 0.6858(9) -0.0175(6) -0.2579(6) 0.078(2) Uani d . 1 . .
H H19 0.6130 -0.0668 -0.3061 0.094 Uiso calc R 1 . .
C C20 0.8141(9) 0.0423(6) -0.2650(4) 0.072(2) Uani d . 1 . .
H H20 0.8419 0.0398 -0.3194 0.087 Uiso calc R 1 . .
C C21 0.8944(6) 0.1070(5) -0.1770(4) 0.0565(15) Uani d . 1 . .
H H21 0.9844 0.1544 -0.1626 0.068 Uiso calc R 1 . .
C C22 0.8146(7) 0.0872(5) -0.1148(4) 0.0536(15) Uani d . 1 . .
H H22 0.8424 0.1198 -0.0514 0.064 Uiso calc R 1 . .
C C23 0.7721(5) 0.5335(4) 0.2103(3) 0.0326(9) Uani d . 1 . .
C C24 0.7902(5) 0.6548(4) 0.2446(3) 0.0401(11) Uani d P 0.159(3) A 2
H H24A 0.8598 0.6969 0.2990 0.060 Uiso calc PR 0.159(3) A 2
H H24B 0.7085 0.6603 0.2583 0.060 Uiso calc PR 0.159(3) A 2
H H24C 0.8142 0.6853 0.1985 0.060 Uiso calc PR 0.159(3) A 2
C C24A 0.7902(5) 0.6548(4) 0.2446(3) 0.0401(11) Uani d P 0.841(3) A 1
C C25 0.9057(6) 0.7480(5) 0.3030(5) 0.0447(15) Uani d P 0.841(3) A 1
H H25 0.9856 0.7445 0.3235 0.054 Uiso calc PR 0.841(3) A 1
C C26 0.8795(7) 0.8478(5) 0.3254(5) 0.0523(17) Uani d P 0.841(3) A 1
H H26 0.9388 0.9210 0.3627 0.063 Uiso calc PR 0.841(3) A 1
C C27 0.7461(7) 0.8156(5) 0.2803(5) 0.0502(16) Uani d P 0.841(3) A 1
H H27 0.7027 0.8642 0.2826 0.060 Uiso calc PR 0.841(3) A 1
C C28 0.6914(6) 0.6976(5) 0.2318(4) 0.0420(13) Uani d P 0.841(3) A 1
H H28 0.6048 0.6545 0.1970 0.050 Uiso calc PR 0.841(3) A 1
C C29 0.7962(12) 0.7066(10) 0.4817(6) 0.0900(15) Uani d P 0.841(3) A 1
H H29 0.8759 0.7025 0.5016 0.108 Uiso calc PR 0.841(3) A 1
C C30 0.7737(12) 0.8062(10) 0.5039(6) 0.0900(15) Uani d P 0.841(3) A 1
H H30 0.8331 0.8796 0.5407 0.108 Uiso calc PR 0.841(3) A 1
C C31 0.6397(11) 0.7706(10) 0.4579(6) 0.0900(15) Uani d P 0.841(3) A 1
H H31 0.5949 0.8180 0.4593 0.108 Uiso calc PR 0.841(3) A 1
C C32 0.5873(12) 0.6547(10) 0.4110(6) 0.0900(15) Uani d P 0.841(3) A 1
H H32 0.5016 0.6102 0.3752 0.108 Uiso calc PR 0.841(3) A 1
C C33 0.6851(11) 0.6166(10) 0.4267(6) 0.0900(15) Uani d P 0.841(3) A 1
H H33 0.6763 0.5414 0.4034 0.108 Uiso calc PR 0.841(3) A 1
C C34 0.7102(5) 0.1218(4) 0.1096(3) 0.0379(11) Uani d . 1 . .
C C35 0.6933(7) -0.0001(5) 0.0840(4) 0.0571(15) Uani d . 1 . .
H H35A 0.7353 -0.0087 0.1353 0.086 Uiso calc R 1 . .
H H35B 0.7340 -0.0210 0.0332 0.086 Uiso calc R 1 . .
H H35C 0.6000 -0.0484 0.0673 0.086 Uiso calc R 1 . .
C C36 1.1219(6) 0.3956(6) 0.0995(5) 0.0613(16) Uani d . 1 . .
H H36 1.0570 0.3579 0.0454 0.074 Uiso calc R 1 . .
C C37 1.3476(9) 0.4906(9) 0.1745(8) 0.1124(18) Uani d . 1 . .
H H37A 1.3150 0.4687 0.2230 0.169 Uiso calc R 1 . .
H H37B 1.3709 0.5705 0.1907 0.169 Uiso calc R 1 . .
H H37C 1.4250 0.4740 0.1649 0.169 Uiso calc R 1 . .
C C38 1.2923(9) 0.4145(9) 0.0108(8) 0.1124(18) Uani d . 1 . .
H H38A 1.2195 0.3666 -0.0411 0.169 Uiso calc R 1 . .
H H38B 1.3558 0.3804 0.0113 0.169 Uiso calc R 1 . .
H H38C 1.3348 0.4876 0.0071 0.169 Uiso calc R 1 . .
C C39 0.3430(7) 0.2543(6) 0.1983(5) 0.0658(19) Uani d . 1 . .
H H39 0.3983 0.2929 0.2564 0.079 Uiso calc R 1 . .
C C40 0.1220(9) 0.1502(9) 0.1024(8) 0.1124(18) Uani d . 1 . .
H H40A 0.1665 0.1701 0.0569 0.169 Uiso calc R 1 . .
H H40B 0.0431 0.1660 0.1017 0.169 Uiso calc R 1 . .
H H40C 0.0978 0.0707 0.0895 0.169 Uiso calc R 1 . .
C C41 0.1496(9) 0.2281(9) 0.2681(8) 0.1124(18) Uani d . 1 . .
H H41A 0.2142 0.2770 0.3243 0.169 Uiso calc R 1 . .
H H41B 0.1049 0.1543 0.2699 0.169 Uiso calc R 1 . .
H H41C 0.0855 0.2597 0.2602 0.169 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 for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cu Cu 0.3201 1.2651
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Fe Fe 0.3463 0.8444
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 0.0061 0.0033
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 0.0106 0.0060
; International Tables for Crystallography (1992).
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Cu1 O4 . . 89.62(15) ?
O8 Cu1 O6 . . 167.71(14) ?
O4 Cu1 O6 . . 89.72(14) ?
O8 Cu1 O2 . . 88.45(15) ?
O4 Cu1 O2 . . 167.38(14) ?
O6 Cu1 O2 . . 89.52(15) ?
O8 Cu1 O10 . . 95.03(14) ?
O4 Cu1 O10 . . 96.21(15) ?
O6 Cu1 O10 . . 97.24(14) ?
O2 Cu1 O10 . . 96.38(15) ?
O8 Cu1 Cu2 . . 84.27(11) ?
O4 Cu1 Cu2 . . 84.57(10) ?
O6 Cu1 Cu2 . . 83.45(10) ?
O2 Cu1 Cu2 . . 82.84(11) ?
O10 Cu1 Cu2 . . 178.96(11) ?
O1 Cu2 O3 . . 168.39(14) ?
O1 Cu2 O5 . . 89.35(15) ?
O3 Cu2 O5 . . 89.87(15) ?
O1 Cu2 O7 . . 88.18(15) ?
O3 Cu2 O7 . . 90.15(15) ?
O5 Cu2 O7 . . 167.76(14) ?
O1 Cu2 O9 . . 99.79(15) ?
O3 Cu2 O9 . . 91.81(14) ?
O5 Cu2 O9 . . 96.54(15) ?
O7 Cu2 O9 . . 95.69(14) ?
O1 Cu2 Cu1 . . 85.09(11) ?
O3 Cu2 Cu1 . . 83.30(10) ?
O5 Cu2 Cu1 . . 84.32(11) ?
O7 Cu2 Cu1 . . 83.52(10) ?
O9 Cu2 Cu1 . . 175.04(10) ?
C10 Fe1 C3 . . 108.2(3) ?
C10 Fe1 C11 . . 40.2(3) ?
C3 Fe1 C11 . . 130.6(2) ?
C10 Fe1 C2 . . 114.8(3) ?
C3 Fe1 C2 . . 41.4(2) ?
C11 Fe1 C2 . . 107.5(2) ?
C10 Fe1 C8 . . 67.5(3) ?
C3 Fe1 C8 . . 148.4(3) ?
C11 Fe1 C8 . . 67.5(3) ?
C2 Fe1 C8 . . 170.0(3) ?
C10 Fe1 C7 . . 67.7(3) ?
C3 Fe1 C7 . . 169.9(3) ?
C11 Fe1 C7 . . 40.5(3) ?
C2 Fe1 C7 . . 130.8(3) ?
C8 Fe1 C7 . . 40.0(3) ?
C10 Fe1 C9 . . 40.9(3) ?
C3 Fe1 C9 . . 116.0(3) ?
C11 Fe1 C9 . . 68.1(3) ?
C2 Fe1 C9 . . 147.9(3) ?
C8 Fe1 C9 . . 39.7(3) ?
C7 Fe1 C9 . . 67.6(3) ?
C10 Fe1 C6 . . 147.5(3) ?
C3 Fe1 C6 . . 68.5(3) ?
C11 Fe1 C6 . . 116.1(3) ?
C2 Fe1 C6 . . 40.7(2) ?
C8 Fe1 C6 . . 132.5(3) ?
C7 Fe1 C6 . . 109.6(3) ?
C9 Fe1 C6 . . 170.6(3) ?
C10 Fe1 C5 . . 170.4(3) ?
C3 Fe1 C5 . . 67.6(3) ?
C11 Fe1 C5 . . 149.0(3) ?
C2 Fe1 C5 . . 68.2(2) ?
C8 Fe1 C5 . . 111.2(3) ?
C7 Fe1 C5 . . 117.8(3) ?
C9 Fe1 C5 . . 132.1(3) ?
C6 Fe1 C5 . . 40.4(2) ?
C10 Fe1 C4 . . 131.8(3) ?
C3 Fe1 C4 . . 40.5(2) ?
C11 Fe1 C4 . . 169.8(3) ?
C2 Fe1 C4 . . 68.6(2) ?
C8 Fe1 C4 . . 117.7(3) ?
C7 Fe1 C4 . . 148.9(3) ?
C9 Fe1 C4 . . 109.8(3) ?
C6 Fe1 C4 . . 67.7(3) ?
C5 Fe1 C4 . . 39.6(3) ?
C13 Fe2 C22 . . 106.6(2) ?
C13 Fe2 C14 . . 41.31(18) ?
C22 Fe2 C14 . . 115.8(2) ?
C13 Fe2 C18 . . 116.5(2) ?
C22 Fe2 C18 . . 39.9(3) ?
C14 Fe2 C18 . . 149.0(3) ?
C13 Fe2 C20 . . 166.5(3) ?
C22 Fe2 C20 . . 67.3(2) ?
C14 Fe2 C20 . . 129.1(3) ?
C18 Fe2 C20 . . 67.2(3) ?
C13 Fe2 C21 . . 127.7(2) ?
C22 Fe2 C21 . . 40.1(2) ?
C14 Fe2 C21 . . 107.0(2) ?
C18 Fe2 C21 . . 67.3(3) ?
C20 Fe2 C21 . . 40.1(3) ?
C13 Fe2 C19 . . 150.7(3) ?
C22 Fe2 C19 . . 67.6(3) ?
C14 Fe2 C19 . . 167.8(3) ?
C18 Fe2 C19 . . 40.5(3) ?
C20 Fe2 C19 . . 39.9(3) ?
C21 Fe2 C19 . . 67.5(3) ?
C13 Fe2 C16 . . 67.92(19) ?
C22 Fe2 C16 . . 167.9(2) ?
C14 Fe2 C16 . . 67.9(2) ?
C18 Fe2 C16 . . 131.6(3) ?
C20 Fe2 C16 . . 120.4(2) ?
C21 Fe2 C16 . . 151.7(2) ?
C19 Fe2 C16 . . 111.4(3) ?
C13 Fe2 C15 . . 68.55(19) ?
C22 Fe2 C15 . . 149.3(3) ?
C14 Fe2 C15 . . 40.4(2) ?
C18 Fe2 C15 . . 169.9(3) ?
C20 Fe2 C15 . . 110.1(2) ?
C21 Fe2 C15 . . 117.5(3) ?
C19 Fe2 C15 . . 131.2(3) ?
C16 Fe2 C15 . . 40.3(2) ?
C13 Fe2 C17 . . 40.7(2) ?
C22 Fe2 C17 . . 129.1(2) ?
C14 Fe2 C17 . . 68.6(2) ?
C18 Fe2 C17 . . 109.5(2) ?
C20 Fe2 C17 . . 152.3(3) ?
C21 Fe2 C17 . . 166.5(2) ?
C19 Fe2 C17 . . 119.3(3) ?
C16 Fe2 C17 . . 39.9(2) ?
C15 Fe2 C17 . . 68.0(2) ?
C31 Fe3 C28 . . 122.9(4) ?
C31 Fe3 C29 . . 67.1(4) ?
C28 Fe3 C29 . . 159.8(4) ?
C31 Fe3 C32 . . 39.9(4) ?
C28 Fe3 C32 . . 108.7(4) ?
C29 Fe3 C32 . . 66.6(4) ?
C31 Fe3 C33 . . 66.7(4) ?
C28 Fe3 C33 . . 124.9(4) ?
C29 Fe3 C33 . . 39.0(4) ?
C32 Fe3 C33 . . 39.7(4) ?
C31 Fe3 C30 . . 41.2(4) ?
C28 Fe3 C30 . . 158.7(3) ?
C29 Fe3 C30 . . 40.2(4) ?
C32 Fe3 C30 . . 68.3(4) ?
C33 Fe3 C30 . . 67.2(4) ?
C31 Fe3 C25 . . 159.4(4) ?
C28 Fe3 C25 . . 68.4(3) ?
C29 Fe3 C25 . . 108.4(4) ?
C32 Fe3 C25 . . 158.9(3) ?
C33 Fe3 C25 . . 123.5(3) ?
C30 Fe3 C25 . . 122.2(4) ?
C31 Fe3 C27 . . 108.2(4) ?
C28 Fe3 C27 . . 40.4(2) ?
C29 Fe3 C27 . . 158.8(4) ?
C32 Fe3 C27 . . 124.1(4) ?
C33 Fe3 C27 . . 160.2(4) ?
C30 Fe3 C27 . . 122.5(4) ?
C25 Fe3 C27 . . 68.3(3) ?
C31 Fe3 C26 . . 123.5(4) ?
C28 Fe3 C26 . . 68.3(3) ?
C29 Fe3 C26 . . 123.2(4) ?
C32 Fe3 C26 . . 159.6(3) ?
C33 Fe3 C26 . . 158.4(4) ?
C30 Fe3 C26 . . 106.8(4) ?
C25 Fe3 C26 . . 40.6(2) ?
C27 Fe3 C26 . . 40.6(3) ?
C1 O1 Cu2 . . 121.7(3) ?
C1 O2 Cu1 . . 121.9(3) ?
C12 O3 Cu2 . . 121.7(3) ?
C12 O4 Cu1 . . 120.6(3) ?
C23 O5 Cu2 . . 121.2(3) ?
C23 O6 Cu1 . . 121.5(3) ?
C34 O7 Cu2 . . 121.8(3) ?
C34 O8 Cu1 . . 122.4(3) ?
C36 O9 Cu2 . . 120.8(4) ?
C39 O10 Cu1 . . 124.7(5) ?
C36 N1 C38 . . 128.5(8) ?
C36 N1 C37 . . 117.1(7) ?
C38 N1 C37 . . 114.3(7) ?
C39 N2 C41 . . 128.1(8) ?
C39 N2 C40 . . 117.2(6) ?
C41 N2 C40 . . 114.5(7) ?
O1 C1 O2 . . 125.4(4) ?
O1 C1 C2 . . 116.7(4) ?
O2 C1 C2 . . 117.9(4) ?
C6 C2 C3 . . 106.7(4) ?
C6 C2 C1 . . 128.8(5) ?
C3 C2 C1 . . 124.5(5) ?
C6 C2 Fe1 . . 70.1(3) ?
C3 C2 Fe1 . . 68.9(3) ?
C1 C2 Fe1 . . 125.4(3) ?
C4 C3 C2 . . 108.3(5) ?
C4 C3 Fe1 . . 71.1(3) ?
C2 C3 Fe1 . . 69.7(3) ?
C4 C3 H3 . . 125.8 ?
C2 C3 H3 . . 125.8 ?
Fe1 C3 H3 . . 124.9 ?
C5 C4 C3 . . 107.9(5) ?
C5 C4 Fe1 . . 69.9(4) ?
C3 C4 Fe1 . . 68.4(3) ?
C5 C4 H4 . . 126.0 ?
C3 C4 H4 . . 126.0 ?
Fe1 C4 H4 . . 127.2 ?
C4 C5 C6 . . 109.0(5) ?
C4 C5 Fe1 . . 70.5(3) ?
C6 C5 Fe1 . . 69.6(3) ?
C4 C5 H5 . . 125.5 ?
C6 C5 H5 . . 125.5 ?
Fe1 C5 H5 . . 126.1 ?
C5 C6 C2 . . 108.0(5) ?
C5 C6 Fe1 . . 70.1(3) ?
C2 C6 Fe1 . . 69.2(3) ?
C5 C6 H6 . . 126.0 ?
C2 C6 H6 . . 126.0 ?
Fe1 C6 H6 . . 126.3 ?
C8 C7 C11 . . 107.4(6) ?
C8 C7 Fe1 . . 69.7(4) ?
C11 C7 Fe1 . . 69.3(4) ?
C8 C7 H7 . . 126.3 ?
C11 C7 H7 . . 126.3 ?
Fe1 C7 H7 . . 126.2 ?
C9 C8 C7 . . 109.7(6) ?
C9 C8 Fe1 . . 70.5(4) ?
C7 C8 Fe1 . . 70.4(4) ?
C9 C8 H8 . . 125.2 ?
C7 C8 H8 . . 125.2 ?
Fe1 C8 H8 . . 125.5 ?
C8 C9 C10 . . 106.7(7) ?
C8 C9 Fe1 . . 69.7(4) ?
C10 C9 Fe1 . . 68.6(4) ?
C8 C9 H9 . . 126.6 ?
C10 C9 H9 . . 126.6 ?
Fe1 C9 H9 . . 126.6 ?
C11 C10 C9 . . 108.5(6) ?
C11 C10 Fe1 . . 70.4(4) ?
C9 C10 Fe1 . . 70.5(4) ?
C11 C10 H10 . . 125.8 ?
C9 C10 H10 . . 125.8 ?
Fe1 C10 H10 . . 125.0 ?
C10 C11 C7 . . 107.8(6) ?
C10 C11 Fe1 . . 69.4(4) ?
C7 C11 Fe1 . . 70.2(4) ?
C10 C11 H11 . . 126.1 ?
C7 C11 H11 . . 126.1 ?
Fe1 C11 H11 . . 125.9 ?
O3 C12 O4 . . 126.4(4) ?
O3 C12 C13 . . 116.9(4) ?
O4 C12 C13 . . 116.7(4) ?
C17 C13 C14 . . 107.8(4) ?
C17 C13 C12 . . 126.1(4) ?
C14 C13 C12 . . 126.0(4) ?
C17 C13 Fe2 . . 70.8(3) ?
C14 C13 Fe2 . . 69.8(3) ?
C12 C13 Fe2 . . 122.2(3) ?
C15 C14 C13 . . 107.7(5) ?
C15 C14 Fe2 . . 70.4(3) ?
C13 C14 Fe2 . . 68.8(3) ?
C15 C14 H14 . . 126.2 ?
C13 C14 H14 . . 126.2 ?
Fe2 C14 H14 . . 126.1 ?
C14 C15 C16 . . 107.7(4) ?
C14 C15 Fe2 . . 69.2(3) ?
C16 C15 Fe2 . . 69.8(3) ?
C14 C15 H15 . . 126.2 ?
C16 C15 H15 . . 126.2 ?
Fe2 C15 H15 . . 126.4 ?
C17 C16 C15 . . 109.2(5) ?
C17 C16 Fe2 . . 70.2(3) ?
C15 C16 Fe2 . . 69.9(3) ?
C17 C16 H16 . . 125.4 ?
C15 C16 H16 . . 125.4 ?
Fe2 C16 H16 . . 126.1 ?
C16 C17 C13 . . 107.6(5) ?
C16 C17 Fe2 . . 69.9(3) ?
C13 C17 Fe2 . . 68.4(3) ?
C16 C17 H17 . . 126.2 ?
C13 C17 H17 . . 126.2 ?
Fe2 C17 H17 . . 127.0 ?
C22 C18 C19 . . 108.1(6) ?
C22 C18 Fe2 . . 69.8(3) ?
C19 C18 Fe2 . . 70.0(4) ?
C22 C18 H18 . . 125.9 ?
C19 C18 H18 . . 125.9 ?
Fe2 C18 H18 . . 125.8 ?
C20 C19 C18 . . 107.1(7) ?
C20 C19 Fe2 . . 69.9(4) ?
C18 C19 Fe2 . . 69.4(4) ?
C20 C19 H19 . . 126.5 ?
C18 C19 H19 . . 126.5 ?
Fe2 C19 H19 . . 125.8 ?
C19 C20 C21 . . 108.9(6) ?
C19 C20 Fe2 . . 70.3(4) ?
C21 C20 Fe2 . . 70.1(3) ?
C19 C20 H20 . . 125.6 ?
C21 C20 H20 . . 125.6 ?
Fe2 C20 H20 . . 125.7 ?
C22 C21 C20 . . 107.4(6) ?
C22 C21 Fe2 . . 69.5(3) ?
C20 C21 Fe2 . . 69.8(4) ?
C22 C21 H21 . . 126.3 ?
C20 C21 H21 . . 126.3 ?
Fe2 C21 H21 . . 126.0 ?
C18 C22 C21 . . 108.5(6) ?
C18 C22 Fe2 . . 70.3(4) ?
C21 C22 Fe2 . . 70.4(3) ?
C18 C22 H22 . . 125.7 ?
C21 C22 H22 . . 125.7 ?
Fe2 C22 H22 . . 125.1 ?
O5 C23 O6 . . 126.2(4) ?
O5 C23 C24 . . 116.3(4) ?
O6 C23 C24 . . 117.5(4) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 Fe3 . . 70.2(3) ?
C26 C25 H25 . . 125.7 ?
Fe3 C25 H25 . . 126.0 ?
C25 C26 C27 . . 107.5(6) ?
C25 C26 Fe3 . . 69.2(4) ?
C27 C26 Fe3 . . 69.4(4) ?
C25 C26 H26 . . 126.2 ?
C27 C26 H26 . . 126.2 ?
Fe3 C26 H26 . . 126.6 ?
C28 C27 C26 . . 108.0(5) ?
C28 C27 Fe3 . . 68.9(4) ?
C26 C27 Fe3 . . 69.9(4) ?
C28 C27 H27 . . 126.0 ?
C26 C27 H27 . . 126.0 ?
Fe3 C27 H27 . . 126.8 ?
C27 C28 Fe3 . . 70.8(4) ?
C27 C28 H28 . . 125.7 ?
Fe3 C28 H28 . . 125.1 ?
C33 C29 C30 . . 110.1(11) ?
C33 C29 Fe3 . . 70.9(6) ?
C30 C29 Fe3 . . 70.4(6) ?
C33 C29 H29 . . 125.0 ?
C30 C29 H29 . . 125.0 ?
Fe3 C29 H29 . . 125.3 ?
C29 C30 C31 . . 104.7(11) ?
C29 C30 Fe3 . . 69.5(5) ?
C31 C30 Fe3 . . 68.4(5) ?
C29 C30 H30 . . 127.7 ?
C31 C30 H30 . . 127.7 ?
Fe3 C30 H30 . . 126.0 ?
C32 C31 C30 . . 108.9(10) ?
C32 C31 Fe3 . . 70.7(5) ?
C30 C31 Fe3 . . 70.4(5) ?
C32 C31 H31 . . 125.5 ?
C30 C31 H31 . . 125.5 ?
Fe3 C31 H31 . . 125.0 ?
C31 C32 C33 . . 107.4(11) ?
C31 C32 Fe3 . . 69.4(6) ?
C33 C32 Fe3 . . 70.4(6) ?
C31 C32 H32 . . 126.3 ?
C33 C32 H32 . . 126.3 ?
Fe3 C32 H32 . . 125.5 ?
C29 C33 C32 . . 108.9(11) ?
C29 C33 Fe3 . . 70.1(7) ?
C32 C33 Fe3 . . 69.9(6) ?
C29 C33 H33 . . 125.6 ?
C32 C33 H33 . . 125.6 ?
Fe3 C33 H33 . . 126.1 ?
O8 C34 O7 . . 125.1(4) ?
O8 C34 C35 . . 117.7(5) ?
O7 C34 C35 . . 117.1(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 . . 127.8(7) ?
O9 C36 H36 . . 116.1 ?
N1 C36 H36 . . 116.1 ?
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 ?
O10 C39 N2 . . 127.9(8) ?
O10 C39 H39 . . 116.0 ?
N2 C39 H39 . . 116.0 ?
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 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O8 . 1.964(3) ?
Cu1 O4 . 1.968(3) ?
Cu1 O6 . 1.977(3) ?
Cu1 O2 . 1.986(3) ?
Cu1 O10 . 2.164(3) ?
Cu1 Cu2 . 2.6185(10) ?
Cu2 O1 . 1.945(3) ?
Cu2 O3 . 1.961(3) ?
Cu2 O5 . 1.972(3) ?
Cu2 O7 . 1.986(3) ?
Cu2 O9 . 2.160(3) ?
Fe1 C10 . 2.013(6) ?
Fe1 C3 . 2.016(5) ?
Fe1 C11 . 2.025(6) ?
Fe1 C2 . 2.027(5) ?
Fe1 C8 . 2.027(6) ?
Fe1 C7 . 2.036(7) ?
Fe1 C9 . 2.037(6) ?
Fe1 C6 . 2.039(6) ?
Fe1 C5 . 2.046(6) ?
Fe1 C4 . 2.052(6) ?
Fe2 C13 . 2.020(4) ?
Fe2 C22 . 2.030(5) ?
Fe2 C14 . 2.034(5) ?
Fe2 C18 . 2.036(6) ?
Fe2 C20 . 2.039(6) ?
Fe2 C21 . 2.042(6) ?
Fe2 C19 . 2.044(6) ?
Fe2 C16 . 2.048(5) ?
Fe2 C15 . 2.050(5) ?
Fe2 C17 . 2.052(5) ?
Fe3 C31 . 2.009(8) ?
Fe3 C28 . 2.020(6) ?
Fe3 C29 . 2.023(10) ?
Fe3 C32 . 2.026(10) ?
Fe3 C33 . 2.033(11) ?
Fe3 C30 . 2.035(9) ?
Fe3 C25 . 2.038(6) ?
Fe3 C27 . 2.044(7) ?
Fe3 C26 . 2.051(7) ?
O1 C1 . 1.253(6) ?
O2 C1 . 1.273(6) ?
O3 C12 . 1.256(6) ?
O4 C12 . 1.259(5) ?
O5 C23 . 1.255(5) ?
O6 C23 . 1.258(6) ?
O7 C34 . 1.265(6) ?
O8 C34 . 1.254(6) ?
O9 C36 . 1.211(7) ?
O10 C39 . 1.209(7) ?
N1 C36 . 1.290(7) ?
N1 C38 . 1.391(10) ?
N1 C37 . 1.457(12) ?
N2 C39 . 1.317(8) ?
N2 C41 . 1.392(10) ?
N2 C40 . 1.502(13) ?
C1 C2 . 1.477(6) ?
C2 C6 . 1.415(7) ?
C2 C3 . 1.428(8) ?
C3 C4 . 1.408(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.388(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.409(8) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.388(10) ?
C7 C11 . 1.406(9) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.381(11) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.415(10) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.387(10) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.490(6) ?
C13 C17 . 1.418(7) ?
C13 C14 . 1.430(6) ?
C14 C15 . 1.409(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.413(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.400(7) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C22 . 1.387(10) ?
C18 C19 . 1.414(11) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(11) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.399(9) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.397(8) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.487(6) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C26 . 1.419(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.422(10) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.403(9) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C33 . 1.354(15) ?
C29 C30 . 1.393(14) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.423(14) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.377(14) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.379(14) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 C35 . 1.507(7) ?
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 ?
C39 H39 . 0.9300 ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O8 Cu1 Cu2 O1 . . . . -76.80(15) ?
O4 Cu1 Cu2 O1 . . . . -166.96(15) ?
O6 Cu1 Cu2 O1 . . . . 102.69(15) ?
O2 Cu1 Cu2 O1 . . . . 12.35(15) ?
O10 Cu1 Cu2 O1 . . . . -29(6) ?
O8 Cu1 Cu2 O3 . . . . 102.83(15) ?
O4 Cu1 Cu2 O3 . . . . 12.67(14) ?
O6 Cu1 Cu2 O3 . . . . -77.68(14) ?
O2 Cu1 Cu2 O3 . . . . -168.02(15) ?
O10 Cu1 Cu2 O3 . . . . 151(6) ?
O8 Cu1 Cu2 O5 . . . . -166.64(15) ?
O4 Cu1 Cu2 O5 . . . . 103.20(15) ?
O6 Cu1 Cu2 O5 . . . . 12.86(14) ?
O2 Cu1 Cu2 O5 . . . . -77.48(15) ?
O10 Cu1 Cu2 O5 . . . . -119(6) ?
O8 Cu1 Cu2 O7 . . . . 11.91(14) ?
O4 Cu1 Cu2 O7 . . . . -78.25(15) ?
O6 Cu1 Cu2 O7 . . . . -168.59(14) ?
O2 Cu1 Cu2 O7 . . . . 101.07(15) ?
O10 Cu1 Cu2 O7 . . . . 60(6) ?
O8 Cu1 Cu2 O9 . . . . 93.1(12) ?
O4 Cu1 Cu2 O9 . . . . 2.9(12) ?
O6 Cu1 Cu2 O9 . . . . -87.4(12) ?
O2 Cu1 Cu2 O9 . . . . -177.8(12) ?
O10 Cu1 Cu2 O9 . . . . 141(6) ?
O3 Cu2 O1 C1 . . . . -16.8(9) ?
O5 Cu2 O1 C1 . . . . 69.3(4) ?
O7 Cu2 O1 C1 . . . . -98.7(4) ?
O9 Cu2 O1 C1 . . . . 165.9(4) ?
Cu1 Cu2 O1 C1 . . . . -15.0(4) ?
O8 Cu1 O2 C1 . . . . 70.2(4) ?
O4 Cu1 O2 C1 . . . . -11.1(9) ?
O6 Cu1 O2 C1 . . . . -97.7(4) ?
O10 Cu1 O2 C1 . . . . 165.0(4) ?
Cu2 Cu1 O2 C1 . . . . -14.3(4) ?
O1 Cu2 O3 C12 . . . . -16.2(9) ?
O5 Cu2 O3 C12 . . . . -102.3(3) ?
O7 Cu2 O3 C12 . . . . 65.5(3) ?
O9 Cu2 O3 C12 . . . . 161.2(3) ?
Cu1 Cu2 O3 C12 . . . . -18.0(3) ?
O8 Cu1 O4 C12 . . . . -96.2(3) ?
O6 Cu1 O4 C12 . . . . 71.6(3) ?
O2 Cu1 O4 C12 . . . . -15.0(9) ?
O10 Cu1 O4 C12 . . . . 168.8(3) ?
Cu2 Cu1 O4 C12 . . . . -11.9(3) ?
O1 Cu2 O5 C23 . . . . -98.9(4) ?
O3 Cu2 O5 C23 . . . . 69.5(4) ?
O7 Cu2 O5 C23 . . . . -20.6(9) ?
O9 Cu2 O5 C23 . . . . 161.3(3) ?
Cu1 Cu2 O5 C23 . . . . -13.8(3) ?
O8 Cu1 O6 C23 . . . . -14.3(8) ?
O4 Cu1 O6 C23 . . . . -101.3(3) ?
O2 Cu1 O6 C23 . . . . 66.1(3) ?
O10 Cu1 O6 C23 . . . . 162.5(3) ?
Cu2 Cu1 O6 C23 . . . . -16.7(3) ?
O1 Cu2 O7 C34 . . . . 70.8(4) ?
O3 Cu2 O7 C34 . . . . -97.7(4) ?
O5 Cu2 O7 C34 . . . . -7.7(9) ?
O9 Cu2 O7 C34 . . . . 170.4(4) ?
Cu1 Cu2 O7 C34 . . . . -14.5(4) ?
O4 Cu1 O8 C34 . . . . 70.5(4) ?
O6 Cu1 O8 C34 . . . . -16.4(9) ?
O2 Cu1 O8 C34 . . . . -97.0(4) ?
O10 Cu1 O8 C34 . . . . 166.7(4) ?
Cu2 Cu1 O8 C34 . . . . -14.1(4) ?
O1 Cu2 O9 C36 . . . . 160.3(4) ?
O3 Cu2 O9 C36 . . . . -19.1(5) ?
O5 Cu2 O9 C36 . . . . -109.2(5) ?
O7 Cu2 O9 C36 . . . . 71.2(5) ?
Cu1 Cu2 O9 C36 . . . . -9.5(15) ?
O8 Cu1 O10 C39 . . . . 98.9(5) ?
O4 Cu1 O10 C39 . . . . -171.0(5) ?
O6 Cu1 O10 C39 . . . . -80.5(5) ?
O2 Cu1 O10 C39 . . . . 9.9(5) ?
Cu2 Cu1 O10 C39 . . . . 51(6) ?
Cu2 O1 C1 O2 . . . . 9.0(7) ?
Cu2 O1 C1 C2 . . . . -170.3(3) ?
Cu1 O2 C1 O1 . . . . 7.9(7) ?
Cu1 O2 C1 C2 . . . . -172.8(3) ?
O1 C1 C2 C6 . . . . -176.9(5) ?
O2 C1 C2 C6 . . . . 3.8(8) ?
O1 C1 C2 C3 . . . . 2.4(7) ?
O2 C1 C2 C3 . . . . -177.0(5) ?
O1 C1 C2 Fe1 . . . . -84.9(6) ?
O2 C1 C2 Fe1 . . . . 95.7(5) ?
C10 Fe1 C2 C6 . . . . 152.4(4) ?
C3 Fe1 C2 C6 . . . . -117.9(5) ?
C11 Fe1 C2 C6 . . . . 109.9(4) ?
C8 Fe1 C2 C6 . . . . 51.1(15) ?
C7 Fe1 C2 C6 . . . . 71.2(4) ?
C9 Fe1 C2 C6 . . . . -173.6(5) ?
C5 Fe1 C2 C6 . . . . -37.5(4) ?
C4 Fe1 C2 C6 . . . . -80.2(4) ?
C10 Fe1 C2 C3 . . . . -89.7(4) ?
C11 Fe1 C2 C3 . . . . -132.3(4) ?
C8 Fe1 C2 C3 . . . . 169.0(13) ?
C7 Fe1 C2 C3 . . . . -171.0(4) ?
C9 Fe1 C2 C3 . . . . -55.8(6) ?
C6 Fe1 C2 C3 . . . . 117.9(5) ?
C5 Fe1 C2 C3 . . . . 80.4(4) ?
C4 Fe1 C2 C3 . . . . 37.7(3) ?
C10 Fe1 C2 C1 . . . . 28.4(5) ?
C3 Fe1 C2 C1 . . . . 118.1(6) ?
C11 Fe1 C2 C1 . . . . -14.2(5) ?
C8 Fe1 C2 C1 . . . . -72.9(15) ?
C7 Fe1 C2 C1 . . . . -52.9(6) ?
C9 Fe1 C2 C1 . . . . 62.3(7) ?
C6 Fe1 C2 C1 . . . . -124.0(6) ?
C5 Fe1 C2 C1 . . . . -161.5(5) ?
C4 Fe1 C2 C1 . . . . 155.8(5) ?
C6 C2 C3 C4 . . . . -0.7(6) ?
C1 C2 C3 C4 . . . . 179.9(5) ?
Fe1 C2 C3 C4 . . . . -61.0(4) ?
C6 C2 C3 Fe1 . . . . 60.2(4) ?
C1 C2 C3 Fe1 . . . . -119.2(5) ?
C10 Fe1 C3 C4 . . . . -134.1(4) ?
C11 Fe1 C3 C4 . . . . -173.1(4) ?
C2 Fe1 C3 C4 . . . . 118.7(5) ?
C8 Fe1 C3 C4 . . . . -57.7(7) ?
C7 Fe1 C3 C4 . . . . 161.2(15) ?
C9 Fe1 C3 C4 . . . . -90.5(5) ?
C6 Fe1 C3 C4 . . . . 80.4(4) ?
C5 Fe1 C3 C4 . . . . 36.7(4) ?
C10 Fe1 C3 C2 . . . . 107.2(4) ?
C11 Fe1 C3 C2 . . . . 68.2(4) ?
C8 Fe1 C3 C2 . . . . -176.4(5) ?
C7 Fe1 C3 C2 . . . . 42.5(17) ?
C9 Fe1 C3 C2 . . . . 150.7(3) ?
C6 Fe1 C3 C2 . . . . -38.3(3) ?
C5 Fe1 C3 C2 . . . . -82.0(3) ?
C4 Fe1 C3 C2 . . . . -118.7(5) ?
C2 C3 C4 C5 . . . . 1.1(6) ?
Fe1 C3 C4 C5 . . . . -58.9(4) ?
C2 C3 C4 Fe1 . . . . 60.1(4) ?
C10 Fe1 C4 C5 . . . . -173.9(4) ?
C3 Fe1 C4 C5 . . . . 119.8(5) ?
C11 Fe1 C4 C5 . . . . 150.9(15) ?
C2 Fe1 C4 C5 . . . . 81.3(4) ?
C8 Fe1 C4 C5 . . . . -90.2(4) ?
C7 Fe1 C4 C5 . . . . -53.9(7) ?
C9 Fe1 C4 C5 . . . . -133.0(4) ?
C6 Fe1 C4 C5 . . . . 37.3(3) ?
C10 Fe1 C4 C3 . . . . 66.3(5) ?
C11 Fe1 C4 C3 . . . . 31.1(17) ?
C2 Fe1 C4 C3 . . . . -38.5(3) ?
C8 Fe1 C4 C3 . . . . 149.9(4) ?
C7 Fe1 C4 C3 . . . . -173.7(5) ?
C9 Fe1 C4 C3 . . . . 107.2(4) ?
C6 Fe1 C4 C3 . . . . -82.5(4) ?
C5 Fe1 C4 C3 . . . . -119.8(5) ?
C3 C4 C5 C6 . . . . -1.1(7) ?
Fe1 C4 C5 C6 . . . . -59.0(4) ?
C3 C4 C5 Fe1 . . . . 58.0(4) ?
C10 Fe1 C5 C4 . . . . 28.4(17) ?
C3 Fe1 C5 C4 . . . . -37.5(3) ?
C11 Fe1 C5 C4 . . . . -170.4(5) ?
C2 Fe1 C5 C4 . . . . -82.3(4) ?
C8 Fe1 C5 C4 . . . . 108.4(4) ?
C7 Fe1 C5 C4 . . . . 151.9(4) ?
C9 Fe1 C5 C4 . . . . 67.9(5) ?
C6 Fe1 C5 C4 . . . . -120.1(5) ?
C10 Fe1 C5 C6 . . . . 148.5(15) ?
C3 Fe1 C5 C6 . . . . 82.6(4) ?
C11 Fe1 C5 C6 . . . . -50.3(7) ?
C2 Fe1 C5 C6 . . . . 37.8(4) ?
C8 Fe1 C5 C6 . . . . -131.5(4) ?
C7 Fe1 C5 C6 . . . . -88.0(5) ?
C9 Fe1 C5 C6 . . . . -172.0(4) ?
C4 Fe1 C5 C6 . . . . 120.1(5) ?
C4 C5 C6 C2 . . . . 0.6(7) ?
Fe1 C5 C6 C2 . . . . -59.0(4) ?
C4 C5 C6 Fe1 . . . . 59.6(4) ?
C3 C2 C6 C5 . . . . 0.1(6) ?
C1 C2 C6 C5 . . . . 179.5(5) ?
Fe1 C2 C6 C5 . . . . 59.5(4) ?
C3 C2 C6 Fe1 . . . . -59.5(4) ?
C1 C2 C6 Fe1 . . . . 119.9(5) ?
C10 Fe1 C6 C5 . . . . -170.7(5) ?
C3 Fe1 C6 C5 . . . . -80.4(4) ?
C11 Fe1 C6 C5 . . . . 153.8(4) ?
C2 Fe1 C6 C5 . . . . -119.3(5) ?
C8 Fe1 C6 C5 . . . . 71.2(5) ?
C7 Fe1 C6 C5 . . . . 110.2(4) ?
C9 Fe1 C6 C5 . . . . 40(2) ?
C4 Fe1 C6 C5 . . . . -36.6(4) ?
C10 Fe1 C6 C2 . . . . -51.4(6) ?
C3 Fe1 C6 C2 . . . . 38.9(3) ?
C11 Fe1 C6 C2 . . . . -86.9(4) ?
C8 Fe1 C6 C2 . . . . -169.5(4) ?
C7 Fe1 C6 C2 . . . . -130.5(4) ?
C9 Fe1 C6 C2 . . . . 158.8(17) ?
C5 Fe1 C6 C2 . . . . 119.3(5) ?
C4 Fe1 C6 C2 . . . . 82.7(4) ?
C10 Fe1 C7 C8 . . . . 81.0(5) ?
C3 Fe1 C7 C8 . . . . 149.2(15) ?
C11 Fe1 C7 C8 . . . . 118.7(6) ?
C2 Fe1 C7 C8 . . . . -174.7(4) ?
C9 Fe1 C7 C8 . . . . 36.6(4) ?
C6 Fe1 C7 C8 . . . . -133.8(4) ?
C5 Fe1 C7 C8 . . . . -90.4(5) ?
C4 Fe1 C7 C8 . . . . -54.8(8) ?
C10 Fe1 C7 C11 . . . . -37.7(4) ?
C3 Fe1 C7 C11 . . . . 30.5(18) ?
C2 Fe1 C7 C11 . . . . 66.6(5) ?
C8 Fe1 C7 C11 . . . . -118.7(6) ?
C9 Fe1 C7 C11 . . . . -82.0(5) ?
C6 Fe1 C7 C11 . . . . 107.6(4) ?
C5 Fe1 C7 C11 . . . . 151.0(4) ?
C4 Fe1 C7 C11 . . . . -173.4(5) ?
C11 C7 C8 C9 . . . . -0.4(8) ?
Fe1 C7 C8 C9 . . . . -59.8(5) ?
C11 C7 C8 Fe1 . . . . 59.3(5) ?
C10 Fe1 C8 C9 . . . . 38.6(4) ?
C3 Fe1 C8 C9 . . . . -49.7(7) ?
C11 Fe1 C8 C9 . . . . 82.3(5) ?
C2 Fe1 C8 C9 . . . . 144.2(13) ?
C7 Fe1 C8 C9 . . . . 120.4(6) ?
C6 Fe1 C8 C9 . . . . -172.3(4) ?
C5 Fe1 C8 C9 . . . . -131.2(5) ?
C4 Fe1 C8 C9 . . . . -88.1(5) ?
C10 Fe1 C8 C7 . . . . -81.8(5) ?
C3 Fe1 C8 C7 . . . . -170.1(5) ?
C11 Fe1 C8 C7 . . . . -38.1(4) ?
C2 Fe1 C8 C7 . . . . 23.8(16) ?
C9 Fe1 C8 C7 . . . . -120.4(6) ?
C6 Fe1 C8 C7 . . . . 67.3(5) ?
C5 Fe1 C8 C7 . . . . 108.5(5) ?
C4 Fe1 C8 C7 . . . . 151.6(4) ?
C7 C8 C9 C10 . . . . 0.8(8) ?
Fe1 C8 C9 C10 . . . . -58.9(4) ?
C7 C8 C9 Fe1 . . . . 59.7(5) ?
C10 Fe1 C9 C8 . . . . -118.3(6) ?
C3 Fe1 C9 C8 . . . . 153.6(4) ?
C11 Fe1 C9 C8 . . . . -80.7(5) ?
C2 Fe1 C9 C8 . . . . -169.0(4) ?
C7 Fe1 C9 C8 . . . . -36.8(4) ?
C6 Fe1 C9 C8 . . . . 37(2) ?
C5 Fe1 C9 C8 . . . . 71.0(6) ?
C4 Fe1 C9 C8 . . . . 109.9(5) ?
C3 Fe1 C9 C10 . . . . -88.2(5) ?
C11 Fe1 C9 C10 . . . . 37.5(4) ?
C2 Fe1 C9 C10 . . . . -50.7(7) ?
C8 Fe1 C9 C10 . . . . 118.3(6) ?
C7 Fe1 C9 C10 . . . . 81.4(5) ?
C6 Fe1 C9 C10 . . . . 155.6(17) ?
C5 Fe1 C9 C10 . . . . -170.7(4) ?
C4 Fe1 C9 C10 . . . . -131.8(4) ?
C8 C9 C10 C11 . . . . -0.8(7) ?
Fe1 C9 C10 C11 . . . . -60.4(5) ?
C8 C9 C10 Fe1 . . . . 59.6(5) ?
C3 Fe1 C10 C11 . . . . -132.2(4) ?
C2 Fe1 C10 C11 . . . . -88.1(4) ?
C8 Fe1 C10 C11 . . . . 81.3(5) ?
C7 Fe1 C10 C11 . . . . 37.9(4) ?
C9 Fe1 C10 C11 . . . . 118.9(6) ?
C6 Fe1 C10 C11 . . . . -53.9(7) ?
C5 Fe1 C10 C11 . . . . 165.1(15) ?
C4 Fe1 C10 C11 . . . . -170.9(4) ?
C3 Fe1 C10 C9 . . . . 109.0(5) ?
C11 Fe1 C10 C9 . . . . -118.9(6) ?
C2 Fe1 C10 C9 . . . . 153.0(4) ?
C8 Fe1 C10 C9 . . . . -37.5(5) ?
C7 Fe1 C10 C9 . . . . -80.9(5) ?
C6 Fe1 C10 C9 . . . . -172.8(5) ?
C5 Fe1 C10 C9 . . . . 46.2(17) ?
C4 Fe1 C10 C9 . . . . 70.2(5) ?
C9 C10 C11 C7 . . . . 0.5(7) ?
Fe1 C10 C11 C7 . . . . -59.9(5) ?
C9 C10 C11 Fe1 . . . . 60.5(5) ?
C8 C7 C11 C10 . . . . -0.1(8) ?
Fe1 C7 C11 C10 . . . . 59.5(5) ?
C8 C7 C11 Fe1 . . . . -59.6(5) ?
C3 Fe1 C11 C10 . . . . 67.9(5) ?
C2 Fe1 C11 C10 . . . . 108.0(4) ?
C8 Fe1 C11 C10 . . . . -81.2(5) ?
C7 Fe1 C11 C10 . . . . -118.8(6) ?
C9 Fe1 C11 C10 . . . . -38.2(4) ?
C6 Fe1 C11 C10 . . . . 151.1(4) ?
C5 Fe1 C11 C10 . . . . -175.2(5) ?
C4 Fe1 C11 C10 . . . . 41.7(17) ?
C10 Fe1 C11 C7 . . . . 118.8(6) ?
C3 Fe1 C11 C7 . . . . -173.3(4) ?
C2 Fe1 C11 C7 . . . . -133.2(4) ?
C8 Fe1 C11 C7 . . . . 37.6(5) ?
C9 Fe1 C11 C7 . . . . 80.7(5) ?
C6 Fe1 C11 C7 . . . . -90.1(5) ?
C5 Fe1 C11 C7 . . . . -56.4(7) ?
C4 Fe1 C11 C7 . . . . 160.5(14) ?
Cu2 O3 C12 O4 . . . . 15.3(6) ?
Cu2 O3 C12 C13 . . . . -163.7(3) ?
Cu1 O4 C12 O3 . . . . 2.0(6) ?
Cu1 O4 C12 C13 . . . . -179.0(3) ?
O3 C12 C13 C17 . . . . 170.3(4) ?
O4 C12 C13 C17 . . . . -8.8(7) ?
O3 C12 C13 C14 . . . . -5.8(7) ?
O4 C12 C13 C14 . . . . 175.1(4) ?
O3 C12 C13 Fe2 . . . . 81.5(5) ?
O4 C12 C13 Fe2 . . . . -97.5(4) ?
C22 Fe2 C13 C17 . . . . -131.4(3) ?
C14 Fe2 C13 C17 . . . . 118.2(4) ?
C18 Fe2 C13 C17 . . . . -89.6(4) ?
C20 Fe2 C13 C17 . . . . 167.5(10) ?
C21 Fe2 C13 C17 . . . . -170.4(3) ?
C19 Fe2 C13 C17 . . . . -57.6(6) ?
C16 Fe2 C13 C17 . . . . 37.1(3) ?
C15 Fe2 C13 C17 . . . . 80.7(3) ?
C22 Fe2 C13 C14 . . . . 110.3(3) ?
C18 Fe2 C13 C14 . . . . 152.1(4) ?
C20 Fe2 C13 C14 . . . . 49.3(11) ?
C21 Fe2 C13 C14 . . . . 71.4(4) ?
C19 Fe2 C13 C14 . . . . -175.8(5) ?
C16 Fe2 C13 C14 . . . . -81.1(3) ?
C15 Fe2 C13 C14 . . . . -37.5(3) ?
C17 Fe2 C13 C14 . . . . -118.2(4) ?
C22 Fe2 C13 C12 . . . . -10.2(4) ?
C14 Fe2 C13 C12 . . . . -120.6(5) ?
C18 Fe2 C13 C12 . . . . 31.6(5) ?
C20 Fe2 C13 C12 . . . . -71.3(11) ?
C21 Fe2 C13 C12 . . . . -49.2(5) ?
C19 Fe2 C13 C12 . . . . 63.6(7) ?
C16 Fe2 C13 C12 . . . . 158.3(4) ?
C15 Fe2 C13 C12 . . . . -158.1(5) ?
C17 Fe2 C13 C12 . . . . 121.2(5) ?
C17 C13 C14 C15 . . . . -1.0(5) ?
C12 C13 C14 C15 . . . . 175.7(4) ?
Fe2 C13 C14 C15 . . . . 60.0(3) ?
C17 C13 C14 Fe2 . . . . -60.9(3) ?
C12 C13 C14 Fe2 . . . . 115.7(4) ?
C13 Fe2 C14 C15 . . . . -118.9(4) ?
C22 Fe2 C14 C15 . . . . 155.0(3) ?
C18 Fe2 C14 C15 . . . . -173.2(5) ?
C20 Fe2 C14 C15 . . . . 74.2(4) ?
C21 Fe2 C14 C15 . . . . 112.8(4) ?
C19 Fe2 C14 C15 . . . . 51.5(13) ?
C16 Fe2 C14 C15 . . . . -37.6(3) ?
C17 Fe2 C14 C15 . . . . -80.8(3) ?
C22 Fe2 C14 C13 . . . . -86.1(3) ?
C18 Fe2 C14 C13 . . . . -54.3(6) ?
C20 Fe2 C14 C13 . . . . -166.9(3) ?
C21 Fe2 C14 C13 . . . . -128.3(3) ?
C19 Fe2 C14 C13 . . . . 170.4(12) ?
C16 Fe2 C14 C13 . . . . 81.3(3) ?
C15 Fe2 C14 C13 . . . . 118.9(4) ?
C17 Fe2 C14 C13 . . . . 38.1(3) ?
C13 C14 C15 C16 . . . . 0.4(6) ?
Fe2 C14 C15 C16 . . . . 59.4(4) ?
C13 C14 C15 Fe2 . . . . -59.0(3) ?
C13 Fe2 C15 C14 . . . . 38.4(3) ?
C22 Fe2 C15 C14 . . . . -48.2(5) ?
C18 Fe2 C15 C14 . . . . 159.9(13) ?
C20 Fe2 C15 C14 . . . . -127.3(4) ?
C21 Fe2 C15 C14 . . . . -84.0(4) ?
C19 Fe2 C15 C14 . . . . -167.3(4) ?
C16 Fe2 C15 C14 . . . . 119.1(4) ?
C17 Fe2 C15 C14 . . . . 82.4(3) ?
C13 Fe2 C15 C16 . . . . -80.7(3) ?
C22 Fe2 C15 C16 . . . . -167.3(4) ?
C14 Fe2 C15 C16 . . . . -119.1(4) ?
C18 Fe2 C15 C16 . . . . 40.8(15) ?
C20 Fe2 C15 C16 . . . . 113.6(4) ?
C21 Fe2 C15 C16 . . . . 156.9(3) ?
C19 Fe2 C15 C16 . . . . 73.6(5) ?
C17 Fe2 C15 C16 . . . . -36.7(3) ?
C14 C15 C16 C17 . . . . 0.3(6) ?
Fe2 C15 C16 C17 . . . . 59.3(4) ?
C14 C15 C16 Fe2 . . . . -59.0(4) ?
C13 Fe2 C16 C17 . . . . -37.9(3) ?
C22 Fe2 C16 C17 . . . . 27.4(13) ?
C14 Fe2 C16 C17 . . . . -82.6(3) ?
C18 Fe2 C16 C17 . . . . 68.6(5) ?
C20 Fe2 C16 C17 . . . . 154.0(4) ?
C21 Fe2 C16 C17 . . . . -167.4(5) ?
C19 Fe2 C16 C17 . . . . 110.5(4) ?
C15 Fe2 C16 C17 . . . . -120.3(4) ?
C13 Fe2 C16 C15 . . . . 82.4(3) ?
C22 Fe2 C16 C15 . . . . 147.7(11) ?
C14 Fe2 C16 C15 . . . . 37.7(3) ?
C18 Fe2 C16 C15 . . . . -171.1(4) ?
C20 Fe2 C16 C15 . . . . -85.7(4) ?
C21 Fe2 C16 C15 . . . . -47.2(6) ?
C19 Fe2 C16 C15 . . . . -129.2(4) ?
C17 Fe2 C16 C15 . . . . 120.3(4) ?
C15 C16 C17 C13 . . . . -0.9(6) ?
Fe2 C16 C17 C13 . . . . 58.2(3) ?
C15 C16 C17 Fe2 . . . . -59.2(4) ?
C14 C13 C17 C16 . . . . 1.2(5) ?
C12 C13 C17 C16 . . . . -175.5(4) ?
Fe2 C13 C17 C16 . . . . -59.2(4) ?
C14 C13 C17 Fe2 . . . . 60.3(3) ?
C12 C13 C17 Fe2 . . . . -116.3(4) ?
C13 Fe2 C17 C16 . . . . 119.4(4) ?
C22 Fe2 C17 C16 . . . . -172.9(4) ?
C14 Fe2 C17 C16 . . . . 80.7(3) ?
C18 Fe2 C17 C16 . . . . -132.4(4) ?
C20 Fe2 C17 C16 . . . . -54.4(7) ?
C21 Fe2 C17 C16 . . . . 153.8(10) ?
C19 Fe2 C17 C16 . . . . -88.9(4) ?
C15 Fe2 C17 C16 . . . . 37.1(3) ?
C22 Fe2 C17 C13 . . . . 67.8(4) ?
C14 Fe2 C17 C13 . . . . -38.7(3) ?
C18 Fe2 C17 C13 . . . . 108.2(4) ?
C20 Fe2 C17 C13 . . . . -173.8(5) ?
C21 Fe2 C17 C13 . . . . 34.4(11) ?
C19 Fe2 C17 C13 . . . . 151.7(4) ?
C16 Fe2 C17 C13 . . . . -119.4(4) ?
C15 Fe2 C17 C13 . . . . -82.3(3) ?
C13 Fe2 C18 C22 . . . . -84.5(4) ?
C14 Fe2 C18 C22 . . . . -47.6(6) ?
C20 Fe2 C18 C22 . . . . 81.3(4) ?
C21 Fe2 C18 C22 . . . . 37.7(3) ?
C19 Fe2 C18 C22 . . . . 119.1(6) ?
C16 Fe2 C18 C22 . . . . -167.6(3) ?
C15 Fe2 C18 C22 . . . . 158.0(13) ?
C17 Fe2 C18 C22 . . . . -128.3(3) ?
C13 Fe2 C18 C19 . . . . 156.5(4) ?
C22 Fe2 C18 C19 . . . . -119.1(6) ?
C14 Fe2 C18 C19 . . . . -166.7(5) ?
C20 Fe2 C18 C19 . . . . -37.8(4) ?
C21 Fe2 C18 C19 . . . . -81.4(5) ?
C16 Fe2 C18 C19 . . . . 73.3(5) ?
C15 Fe2 C18 C19 . . . . 38.9(16) ?
C17 Fe2 C18 C19 . . . . 112.6(4) ?
C22 C18 C19 C20 . . . . 0.4(7) ?
Fe2 C18 C19 C20 . . . . 60.0(5) ?
C22 C18 C19 Fe2 . . . . -59.6(4) ?
C13 Fe2 C19 C20 . . . . -165.1(4) ?
C22 Fe2 C19 C20 . . . . -80.8(4) ?
C14 Fe2 C19 C20 . . . . 28.0(15) ?
C18 Fe2 C19 C20 . . . . -118.1(6) ?
C21 Fe2 C19 C20 . . . . -37.3(4) ?
C16 Fe2 C19 C20 . . . . 112.2(4) ?
C15 Fe2 C19 C20 . . . . 70.3(5) ?
C17 Fe2 C19 C20 . . . . 155.7(4) ?
C13 Fe2 C19 C18 . . . . -46.9(7) ?
C22 Fe2 C19 C18 . . . . 37.3(4) ?
C14 Fe2 C19 C18 . . . . 146.1(11) ?
C20 Fe2 C19 C18 . . . . 118.1(6) ?
C21 Fe2 C19 C18 . . . . 80.9(5) ?
C16 Fe2 C19 C18 . . . . -129.7(4) ?
C15 Fe2 C19 C18 . . . . -171.5(4) ?
C17 Fe2 C19 C18 . . . . -86.1(5) ?
C18 C19 C20 C21 . . . . -0.1(7) ?
Fe2 C19 C20 C21 . . . . 59.6(4) ?
C18 C19 C20 Fe2 . . . . -59.7(4) ?
C13 Fe2 C20 C19 . . . . 147.3(9) ?
C22 Fe2 C20 C19 . . . . 81.9(5) ?
C14 Fe2 C20 C19 . . . . -172.6(4) ?
C18 Fe2 C20 C19 . . . . 38.4(5) ?
C21 Fe2 C20 C19 . . . . 119.7(6) ?
C16 Fe2 C20 C19 . . . . -87.6(5) ?
C15 Fe2 C20 C19 . . . . -131.0(5) ?
C17 Fe2 C20 C19 . . . . -50.4(7) ?
C13 Fe2 C20 C21 . . . . 27.6(12) ?
C22 Fe2 C20 C21 . . . . -37.8(4) ?
C14 Fe2 C20 C21 . . . . 67.7(5) ?
C18 Fe2 C20 C21 . . . . -81.3(5) ?
C19 Fe2 C20 C21 . . . . -119.7(6) ?
C16 Fe2 C20 C21 . . . . 152.7(4) ?
C15 Fe2 C20 C21 . . . . 109.2(4) ?
C17 Fe2 C20 C21 . . . . -170.1(4) ?
C19 C20 C21 C22 . . . . -0.2(7) ?
Fe2 C20 C21 C22 . . . . 59.5(4) ?
C19 C20 C21 Fe2 . . . . -59.8(5) ?
C13 Fe2 C21 C22 . . . . 69.2(5) ?
C14 Fe2 C21 C22 . . . . 110.1(4) ?
C18 Fe2 C21 C22 . . . . -37.5(4) ?
C20 Fe2 C21 C22 . . . . -118.6(6) ?
C19 Fe2 C21 C22 . . . . -81.5(5) ?
C16 Fe2 C21 C22 . . . . -175.2(5) ?
C15 Fe2 C21 C22 . . . . 152.4(4) ?
C17 Fe2 C21 C22 . . . . 41.4(12) ?
C13 Fe2 C21 C20 . . . . -172.2(4) ?
C22 Fe2 C21 C20 . . . . 118.6(6) ?
C14 Fe2 C21 C20 . . . . -131.3(4) ?
C18 Fe2 C21 C20 . . . . 81.1(5) ?
C19 Fe2 C21 C20 . . . . 37.0(4) ?
C16 Fe2 C21 C20 . . . . -56.6(7) ?
C15 Fe2 C21 C20 . . . . -89.0(5) ?
C17 Fe2 C21 C20 . . . . 160.0(9) ?
C19 C18 C22 C21 . . . . -0.5(7) ?
Fe2 C18 C22 C21 . . . . -60.3(4) ?
C19 C18 C22 Fe2 . . . . 59.8(4) ?
C20 C21 C22 C18 . . . . 0.5(7) ?
Fe2 C21 C22 C18 . . . . 60.2(4) ?
C20 C21 C22 Fe2 . . . . -59.8(4) ?
C13 Fe2 C22 C18 . . . . 111.6(4) ?
C14 Fe2 C22 C18 . . . . 155.0(4) ?
C20 Fe2 C22 C18 . . . . -81.2(5) ?
C21 Fe2 C22 C18 . . . . -119.0(5) ?
C19 Fe2 C22 C18 . . . . -37.9(4) ?
C16 Fe2 C22 C18 . . . . 50.1(13) ?
C15 Fe2 C22 C18 . . . . -172.6(4) ?
C17 Fe2 C22 C18 . . . . 72.5(5) ?
C13 Fe2 C22 C21 . . . . -129.4(4) ?
C14 Fe2 C22 C21 . . . . -86.0(4) ?
C18 Fe2 C22 C21 . . . . 119.0(5) ?
C20 Fe2 C22 C21 . . . . 37.8(4) ?
C19 Fe2 C22 C21 . . . . 81.1(5) ?
C16 Fe2 C22 C21 . . . . 169.1(10) ?
C15 Fe2 C22 C21 . . . . -53.5(6) ?
C17 Fe2 C22 C21 . . . . -168.5(4) ?
Cu2 O5 C23 O6 . . . . 5.5(6) ?
Cu2 O5 C23 C24 . . . . -174.2(3) ?
Cu1 O6 C23 O5 . . . . 12.0(6) ?
Cu1 O6 C23 C24 . . . . -168.3(3) ?
C31 Fe3 C25 C26 . . . . -46.1(12) ?
C28 Fe3 C25 C26 . . . . 81.4(4) ?
C29 Fe3 C25 C26 . . . . -119.9(5) ?
C32 Fe3 C25 C26 . . . . 167.6(10) ?
C33 Fe3 C25 C26 . . . . -160.2(5) ?
C30 Fe3 C25 C26 . . . . -77.8(6) ?
C27 Fe3 C25 C26 . . . . 37.8(4) ?
Fe3 C25 C26 C27 . . . . -59.1(5) ?
C31 Fe3 C26 C25 . . . . 162.3(5) ?
C28 Fe3 C26 C25 . . . . -81.8(4) ?
C29 Fe3 C26 C25 . . . . 79.4(5) ?
C32 Fe3 C26 C25 . . . . -167.1(10) ?
C33 Fe3 C26 C25 . . . . 50.0(11) ?
C30 Fe3 C26 C25 . . . . 120.3(5) ?
C27 Fe3 C26 C25 . . . . -119.1(6) ?
C31 Fe3 C26 C27 . . . . -78.6(6) ?
C28 Fe3 C26 C27 . . . . 37.3(4) ?
C29 Fe3 C26 C27 . . . . -161.5(4) ?
C32 Fe3 C26 C27 . . . . -48.1(12) ?
C33 Fe3 C26 C27 . . . . 169.1(9) ?
C30 Fe3 C26 C27 . . . . -120.7(5) ?
C25 Fe3 C26 C27 . . . . 119.1(6) ?
C25 C26 C27 C28 . . . . 0.5(8) ?
Fe3 C26 C27 C28 . . . . -58.5(5) ?
C25 C26 C27 Fe3 . . . . 59.0(5) ?
C31 Fe3 C27 C28 . . . . -119.8(5) ?
C29 Fe3 C27 C28 . . . . 166.8(9) ?
C32 Fe3 C27 C28 . . . . -78.6(5) ?
C33 Fe3 C27 C28 . . . . -48.5(11) ?
C30 Fe3 C27 C28 . . . . -162.9(5) ?
C25 Fe3 C27 C28 . . . . 81.9(4) ?
C26 Fe3 C27 C28 . . . . 119.6(5) ?
C31 Fe3 C27 C26 . . . . 120.6(5) ?
C28 Fe3 C27 C26 . . . . -119.6(5) ?
C29 Fe3 C27 C26 . . . . 47.2(10) ?
C32 Fe3 C27 C26 . . . . 161.8(5) ?
C33 Fe3 C27 C26 . . . . -168.1(9) ?
C30 Fe3 C27 C26 . . . . 77.5(5) ?
C25 Fe3 C27 C26 . . . . -37.8(4) ?
C26 C27 C28 Fe3 . . . . 59.2(5) ?
C31 Fe3 C28 C27 . . . . 79.2(6) ?
C29 Fe3 C28 C27 . . . . -166.1(10) ?
C32 Fe3 C28 C27 . . . . 121.0(5) ?
C33 Fe3 C28 C27 . . . . 162.0(5) ?
C30 Fe3 C28 C27 . . . . 43.0(11) ?
C25 Fe3 C28 C27 . . . . -81.4(4) ?
C26 Fe3 C28 C27 . . . . -37.5(4) ?
C31 Fe3 C29 C33 . . . . 80.7(7) ?
C28 Fe3 C29 C33 . . . . -43.5(13) ?
C32 Fe3 C29 C33 . . . . 37.1(6) ?
C30 Fe3 C29 C33 . . . . 120.6(9) ?
C25 Fe3 C29 C33 . . . . -120.9(6) ?
C27 Fe3 C29 C33 . . . . 161.9(8) ?
C26 Fe3 C29 C33 . . . . -163.3(5) ?
C31 Fe3 C29 C30 . . . . -39.9(7) ?
C28 Fe3 C29 C30 . . . . -164.1(9) ?
C32 Fe3 C29 C30 . . . . -83.5(7) ?
C33 Fe3 C29 C30 . . . . -120.6(9) ?
C25 Fe3 C29 C30 . . . . 118.5(6) ?
C27 Fe3 C29 C30 . . . . 41.3(13) ?
C26 Fe3 C29 C30 . . . . 76.1(7) ?
C33 C29 C30 C31 . . . . -0.3(10) ?
Fe3 C29 C30 C31 . . . . 59.7(6) ?
C33 C29 C30 Fe3 . . . . -60.0(7) ?
C31 Fe3 C30 C29 . . . . 116.1(10) ?
C28 Fe3 C30 C29 . . . . 164.9(9) ?
C32 Fe3 C30 C29 . . . . 79.0(7) ?
C33 Fe3 C30 C29 . . . . 36.0(6) ?
C25 Fe3 C30 C29 . . . . -80.3(7) ?
C27 Fe3 C30 C29 . . . . -163.5(6) ?
C26 Fe3 C30 C29 . . . . -121.9(7) ?
C28 Fe3 C30 C31 . . . . 48.9(13) ?
C29 Fe3 C30 C31 . . . . -116.1(10) ?
C32 Fe3 C30 C31 . . . . -37.0(6) ?
C33 Fe3 C30 C31 . . . . -80.1(7) ?
C25 Fe3 C30 C31 . . . . 163.7(6) ?
C27 Fe3 C30 C31 . . . . 80.4(7) ?
C26 Fe3 C30 C31 . . . . 122.0(6) ?
C29 C30 C31 C32 . . . . 0.0(10) ?
Fe3 C30 C31 C32 . . . . 60.5(6) ?
C29 C30 C31 Fe3 . . . . -60.4(6) ?
C28 Fe3 C31 C32 . . . . 79.7(7) ?
C29 Fe3 C31 C32 . . . . -80.4(7) ?
C33 Fe3 C31 C32 . . . . -37.8(7) ?
C30 Fe3 C31 C32 . . . . -119.3(10) ?
C25 Fe3 C31 C32 . . . . -161.8(9) ?
C27 Fe3 C31 C32 . . . . 121.8(6) ?
C26 Fe3 C31 C32 . . . . 164.0(6) ?
C28 Fe3 C31 C30 . . . . -160.9(6) ?
C29 Fe3 C31 C30 . . . . 39.0(7) ?
C32 Fe3 C31 C30 . . . . 119.3(10) ?
C33 Fe3 C31 C30 . . . . 81.5(7) ?
C25 Fe3 C31 C30 . . . . -42.5(14) ?
C27 Fe3 C31 C30 . . . . -118.9(6) ?
C26 Fe3 C31 C30 . . . . -76.7(7) ?
C30 C31 C32 C33 . . . . 0.2(10) ?
Fe3 C31 C32 C33 . . . . 60.5(6) ?
C30 C31 C32 Fe3 . . . . -60.3(6) ?
C28 Fe3 C32 C31 . . . . -119.3(6) ?
C29 Fe3 C32 C31 . . . . 81.8(7) ?
C33 Fe3 C32 C31 . . . . 118.2(10) ?
C30 Fe3 C32 C31 . . . . 38.2(7) ?
C25 Fe3 C32 C31 . . . . 162.3(9) ?
C27 Fe3 C32 C31 . . . . -77.2(7) ?
C26 Fe3 C32 C31 . . . . -41.4(14) ?
C31 Fe3 C32 C33 . . . . -118.2(10) ?
C28 Fe3 C32 C33 . . . . 122.5(6) ?
C29 Fe3 C32 C33 . . . . -36.4(6) ?
C30 Fe3 C32 C33 . . . . -80.1(7) ?
C25 Fe3 C32 C33 . . . . 44.0(14) ?
C27 Fe3 C32 C33 . . . . 164.6(6) ?
C26 Fe3 C32 C33 . . . . -159.6(9) ?
C30 C29 C33 C32 . . . . 0.4(10) ?
Fe3 C29 C33 C32 . . . . -59.3(6) ?
C30 C29 C33 Fe3 . . . . 59.7(7) ?
C31 C32 C33 C29 . . . . -0.4(10) ?
Fe3 C32 C33 C29 . . . . 59.4(7) ?
C31 C32 C33 Fe3 . . . . -59.8(6) ?
C31 Fe3 C33 C29 . . . . -82.0(7) ?
C28 Fe3 C33 C29 . . . . 163.2(5) ?
C32 Fe3 C33 C29 . . . . -120.0(9) ?
C30 Fe3 C33 C29 . . . . -37.0(6) ?
C25 Fe3 C33 C29 . . . . 77.5(7) ?
C27 Fe3 C33 C29 . . . . -160.6(8) ?
C26 Fe3 C33 C29 . . . . 40.8(12) ?
C31 Fe3 C33 C32 . . . . 38.0(6) ?
C28 Fe3 C33 C32 . . . . -76.9(7) ?
C29 Fe3 C33 C32 . . . . 120.0(9) ?
C30 Fe3 C33 C32 . . . . 82.9(7) ?
C25 Fe3 C33 C32 . . . . -162.5(6) ?
C27 Fe3 C33 C32 . . . . -40.6(13) ?
C26 Fe3 C33 C32 . . . . 160.8(8) ?
Cu1 O8 C34 O7 . . . . 7.6(7) ?
Cu1 O8 C34 C35 . . . . -173.9(4) ?
Cu2 O7 C34 O8 . . . . 8.8(7) ?
Cu2 O7 C34 C35 . . . . -169.7(4) ?
Cu2 O9 C36 N1 . . . . 175.1(5) ?
C38 N1 C36 O9 . . . . -178.8(7) ?
C37 N1 C36 O9 . . . . -2.3(11) ?
Cu1 O10 C39 N2 . . . . -176.0(5) ?
C41 N2 C39 O10 . . . . 177.9(7) ?
C40 N2 C39 O10 . . . . 3.4(10) ?
