#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311173.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_4311173
loop_
_publ_author_name
'Christophe Bucher'
'Jean-Claude Moutet'
'Jacques Pécaut'
'Guy Royal'
'Eric Saint-Aman'
'Fabrice Thomas'
_publ_section_title
;
 Redox-Triggered Molecular Movement in a Multicomponent Metal Complex in
 Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3777
_journal_page_last               3779
_journal_paper_doi               10.1021/ic049684s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C34 H48 Cl Cu Fe2 N4 O4'
_chemical_formula_weight         787.45
_chemical_name_systematic
; 
  Manuscript number JA037161Y
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.197(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3371(13)
_cell_length_b                   15.5255(18)
_cell_length_c                   20.097(2)
_cell_measurement_temperature    223(2)
_cell_volume                     3516.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                4701
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049684ssi20040311_093839.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.54456(16) 0.36344(11) 0.35925(9) 0.0299(5) Uani 1 1 d . . .
N2 N 0.34740(15) 0.32565(11) 0.22578(9) 0.0313(5) Uani 1 1 d . . .
N3 N 0.50397(15) 0.45934(11) 0.18368(8) 0.0262(4) Uani 1 1 d . . .
N4 N 0.40913(17) 0.52203(12) 0.32973(9) 0.0333(5) Uani 1 1 d . . .
Cu Cu 0.45753(2) 0.417212(16) 0.274246(13) 0.02744(8) Uani 1 1 d . . .
C1 C 0.5145(2) 0.27007(17) 0.36470(15) 0.0420(7) Uani 1 1 d . . .
H1A H 0.5257(17) 0.2544(13) 0.4133(11) 0.032(6) Uiso 1 1 d . . .
H1B H 0.565(2) 0.2358(16) 0.3402(12) 0.048(8) Uiso 1 1 d . . .
C2 C 0.3904(3) 0.2452(2) 0.33385(15) 0.0499(8) Uani 1 1 d . . .
H2A H 0.325(2) 0.2834(17) 0.3533(12) 0.056(8) Uiso 1 1 d . . .
H2B H 0.373(2) 0.1868(19) 0.3523(13) 0.069(9) Uiso 1 1 d . . .
C3 C 0.3732(3) 0.24110(16) 0.25797(14) 0.0421(7) Uani 1 1 d . . .
H3A H 0.445(2) 0.2184(13) 0.2436(10) 0.031(7) Uiso 1 1 d . . .
H3B H 0.312(2) 0.2013(16) 0.2446(12) 0.056(8) Uiso 1 1 d . . .
C4 C 0.3831(2) 0.32846(16) 0.15669(12) 0.0377(6) Uani 1 1 d . . .
H4A H 0.3216(19) 0.3033(13) 0.1276(11) 0.035(6) Uiso 1 1 d . . .
H4B H 0.4564(19) 0.2951(13) 0.1551(10) 0.030(6) Uiso 1 1 d . . .
C5 C 0.4099(2) 0.41960(16) 0.13661(12) 0.0347(6) Uani 1 1 d . . .
H5A H 0.3391(19) 0.4569(13) 0.1379(10) 0.029(6) Uiso 1 1 d . . .
H5B H 0.4324(18) 0.4215(12) 0.0914(11) 0.030(6) Uiso 1 1 d . . .
C6 C 0.4988(2) 0.55515(15) 0.17853(14) 0.0358(6) Uani 1 1 d . . .
H6A H 0.4816(18) 0.5710(12) 0.1331(11) 0.029(6) Uiso 1 1 d . . .
H6B H 0.576(2) 0.5780(13) 0.1953(11) 0.031(6) Uiso 1 1 d . . .
C7 C 0.4066(2) 0.59649(16) 0.21833(14) 0.0398(7) Uani 1 1 d . . .
H7A H 0.3994(19) 0.6548(16) 0.2013(11) 0.051(7) Uiso 1 1 d . . .
H7B H 0.326(2) 0.5722(15) 0.2101(12) 0.049(7) Uiso 1 1 d . . .
C8 C 0.4409(3) 0.60055(16) 0.29381(14) 0.0426(7) Uani 1 1 d . . .
H8A H 0.528(2) 0.6078(14) 0.3013(11) 0.041(7) Uiso 1 1 d . . .
H8B H 0.405(2) 0.6478(16) 0.3121(12) 0.050(7) Uiso 1 1 d . . .
C9 C 0.4855(3) 0.50909(18) 0.39377(13) 0.0443(7) Uani 1 1 d . . .
H9A H 0.452(2) 0.5397(16) 0.4288(12) 0.048(7) Uiso 1 1 d . . .
H9B H 0.563(2) 0.5312(14) 0.3892(11) 0.032(7) Uiso 1 1 d . . .
C10 C 0.4956(3) 0.41355(18) 0.41214(12) 0.0434(7) Uani 1 1 d . . .
H10A H 0.544(2) 0.4086(14) 0.4545(13) 0.048(7) Uiso 1 1 d . . .
H10B H 0.414(2) 0.3877(15) 0.4199(12) 0.048(7) Uiso 1 1 d . . .
C11 C 0.6755(2) 0.37536(15) 0.35944(12) 0.0282(5) Uani 1 1 d . . .
H11A H 0.6906(17) 0.4356(13) 0.3553(10) 0.025(6) Uiso 1 1 d . . .
H11B H 0.6960(16) 0.3493(12) 0.3205(10) 0.014(5) Uiso 1 1 d . . .
C12 C 0.2203(2) 0.3466(2) 0.22449(17) 0.0470(7) Uani 1 1 d . . .
H12A H 0.201(2) 0.3478(15) 0.2724(13) 0.049(8) Uiso 1 1 d . . .
H12B H 0.203(2) 0.4038(16) 0.2039(12) 0.049(7) Uiso 1 1 d . . .
H12C H 0.170(2) 0.3049(17) 0.1925(13) 0.065(8) Uiso 1 1 d . . .
C13 C 0.62475(19) 0.42654(15) 0.17322(11) 0.0279(5) Uani 1 1 d . . .
H13A H 0.6788(16) 0.4525(12) 0.2095(9) 0.020(5) Uiso 1 1 d . . .
H13B H 0.6261(17) 0.3630(14) 0.1836(10) 0.033(6) Uiso 1 1 d . . .
C14 C 0.2834(3) 0.5242(2) 0.34172(17) 0.0492(8) Uani 1 1 d . . .
H14A H 0.236(2) 0.5263(15) 0.2970(13) 0.052(7) Uiso 1 1 d . . .
H14B H 0.259(2) 0.4699(17) 0.3663(12) 0.051(8) Uiso 1 1 d . . .
H14C H 0.269(3) 0.5668(19) 0.3690(15) 0.070(10) Uiso 1 1 d . . .
Fe1 Fe 0.93147(3) 0.34351(2) 0.433588(16) 0.03138(10) Uani 1 1 d . . .
C21 C 0.75104(19) 0.33946(13) 0.41880(11) 0.0298(5) Uani 1 1 d . . .
C22 C 0.7895(2) 0.38168(16) 0.48019(11) 0.0334(6) Uani 1 1 d . . .
H22 H 0.770(2) 0.4430(16) 0.4910(12) 0.054(8) Uiso 1 1 d . . .
C23 C 0.8608(2) 0.32377(18) 0.52165(12) 0.0446(7) Uani 1 1 d . . .
H23 H 0.898(2) 0.3355(15) 0.5656(13) 0.056(8) Uiso 1 1 d . . .
C24 C 0.8669(2) 0.24574(18) 0.48604(14) 0.0478(7) Uani 1 1 d . . .
H24 H 0.908(2) 0.1971(18) 0.5003(13) 0.068(9) Uiso 1 1 d . . .
C25 C 0.7990(2) 0.25491(15) 0.42306(13) 0.0413(7) Uani 1 1 d . . .
H25 H 0.791(2) 0.2170(15) 0.3876(12) 0.047(7) Uiso 1 1 d . . .
C26 C 0.9886(2) 0.41537(17) 0.35805(13) 0.0436(7) Uani 1 1 d . . .
H26 H 0.941(2) 0.4444(14) 0.3261(12) 0.042(7) Uiso 1 1 d . . .
C27 C 1.0351(2) 0.4489(2) 0.42054(14) 0.0472(7) Uani 1 1 d . . .
H27 H 1.017(2) 0.5041(17) 0.4361(13) 0.062(9) Uiso 1 1 d . . .
C28 C 1.1024(2) 0.3838(2) 0.45531(16) 0.0576(8) Uani 1 1 d . . .
H28 H 1.136(2) 0.3900(18) 0.5022(15) 0.075(9) Uiso 1 1 d . . .
C29 C 1.0974(3) 0.3103(2) 0.41414(17) 0.0640(9) Uani 1 1 d . . .
H29 H 1.127(3) 0.258(2) 0.4255(16) 0.094(11) Uiso 1 1 d . . .
Fe2 Fe 0.83302(3) 0.42209(2) 0.081825(16) 0.03306(10) Uani 1 1 d . . .
C30 C 1.0260(3) 0.32939(19) 0.35361(15) 0.0538(8) Uani 1 1 d . . .
H30 H 1.003(2) 0.2901(17) 0.3165(14) 0.067(9) Uiso 1 1 d . . .
C31 C 0.66466(19) 0.44245(14) 0.10518(11) 0.0293(5) Uani 1 1 d . . .
C32 C 0.6644(2) 0.38263(19) 0.05142(12) 0.0405(6) Uani 1 1 d . . .
H32 H 0.6411(17) 0.3254(13) 0.0544(10) 0.022(6) Uiso 1 1 d . . .
C33 C 0.7143(3) 0.4228(2) -0.00187(13) 0.0517(8) Uani 1 1 d . . .
H33 H 0.732(2) 0.3996(15) -0.0418(13) 0.050(8) Uiso 1 1 d . . .
C34 C 0.7444(2) 0.5077(2) 0.01737(14) 0.0507(8) Uani 1 1 d . . .
H34 H 0.789(2) 0.5504(17) -0.0062(13) 0.060(8) Uiso 1 1 d . . .
C35 C 0.7147(2) 0.51960(17) 0.08314(14) 0.0421(7) Uani 1 1 d . . .
H35 H 0.7277(19) 0.5674(14) 0.1094(11) 0.036(7) Uiso 1 1 d . . .
C36 C 0.9208(3) 0.3652(3) 0.16347(18) 0.0649(10) Uani 1 1 d . . .
H36 H 0.881(3) 0.3468(19) 0.1995(16) 0.080(11) Uiso 1 1 d . . .
C37 C 0.9353(3) 0.3169(2) 0.1064(2) 0.0666(10) Uani 1 1 d . . .
H37 H 0.913(3) 0.266(2) 0.0967(15) 0.077(12) Uiso 1 1 d . . .
C38 C 0.9915(3) 0.3705(2) 0.06230(18) 0.0587(9) Uani 1 1 d . . .
H38 H 1.010(2) 0.3599(17) 0.0210(13) 0.054(9) Uiso 1 1 d . . .
C39 C 1.0095(2) 0.4506(2) 0.09259(16) 0.0552(8) Uani 1 1 d . . .
H39 H 1.045(2) 0.4984(17) 0.0726(13) 0.060(9) Uiso 1 1 d . . .
C40 C 0.9661(3) 0.4467(3) 0.15530(16) 0.0593(9) Uani 1 1 d . . .
H40 H 0.965(2) 0.4927(17) 0.1826(13) 0.059(9) Uiso 1 1 d . . .
Cl Cl 0.81215(7) 0.64205(4) 0.30680(4) 0.0562(2) Uani 1 1 d . . .
O1 O 0.7539(3) 0.70718(18) 0.26819(16) 0.1550(13) Uani 1 1 d . . .
O2A O 0.9340(7) 0.6394(9) 0.3364(6) 0.112(5) Uani 0.450(13) 1 d P . .
O3A O 0.7411(11) 0.6324(11) 0.3666(5) 0.149(5) Uani 0.450(13) 1 d P . .
O4A O 0.7923(11) 0.5657(4) 0.2753(5) 0.109(5) Uani 0.450(13) 1 d P . .
O2B O 0.8855(9) 0.6910(6) 0.3471(4) 0.102(3) Uani 0.550(13) 1 d P . .
O3B O 0.7467(6) 0.5848(5) 0.3335(6) 0.117(5) Uani 0.550(13) 1 d P . .
O4B O 0.8774(11) 0.6013(6) 0.2581(4) 0.165(4) Uani 0.550(13) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C1 110.6(2) . . ?
C10 N1 C11 112.57(19) . . ?
C1 N1 C11 110.70(18) . . ?
C10 N1 Cu 101.58(14) . . ?
C1 N1 Cu 111.21(13) . . ?
C11 N1 Cu 109.82(13) . . ?
C12 N2 C3 110.5(2) . . ?
C12 N2 C4 109.9(2) . . ?
C3 N2 C4 111.9(2) . . ?
C12 N2 Cu 113.33(15) . . ?
C3 N2 Cu 108.89(13) . . ?
C4 N2 Cu 102.04(13) . . ?
C5 N3 C6 110.54(17) . . ?
C5 N3 C13 112.02(17) . . ?
C6 N3 C13 111.06(18) . . ?
C5 N3 Cu 101.39(14) . . ?
C6 N3 Cu 111.51(14) . . ?
C13 N3 Cu 109.98(12) . . ?
C14 N4 C8 110.6(2) . . ?
C14 N4 C9 110.2(2) . . ?
C8 N4 C9 112.6(2) . . ?
C14 N4 Cu 114.97(17) . . ?
C8 N4 Cu 106.90(15) . . ?
C9 N4 Cu 101.31(14) . . ?
N1 Cu N3 136.00(7) . . ?
N1 Cu N2 108.90(7) . . ?
N3 Cu N2 90.06(7) . . ?
N1 Cu N4 90.17(7) . . ?
N3 Cu N4 109.48(7) . . ?
N2 Cu N4 127.62(8) . . ?
N1 C1 C2 115.0(2) . . ?
C3 C2 C1 115.6(3) . . ?
N2 C3 C2 113.6(2) . . ?
N2 C4 C5 111.07(19) . . ?
N3 C5 C4 111.80(18) . . ?
N3 C6 C7 114.1(2) . . ?
C6 C7 C8 115.1(2) . . ?
N4 C8 C7 113.7(2) . . ?
N4 C9 C10 111.2(2) . . ?
N1 C10 C9 111.2(2) . . ?
N1 C11 C21 115.95(19) . . ?
N3 C13 C31 116.14(17) . . ?
C29 Fe1 C24 107.71(13) . . ?
C29 Fe1 C25 119.91(13) . . ?
C24 Fe1 C25 40.82(9) . . ?
C29 Fe1 C22 163.37(12) . . ?
C24 Fe1 C22 68.37(11) . . ?
C25 Fe1 C22 68.45(10) . . ?
C29 Fe1 C21 154.42(12) . . ?
C24 Fe1 C21 68.88(9) . . ?
C25 Fe1 C21 40.87(9) . . ?
C22 Fe1 C21 40.92(8) . . ?
C29 Fe1 C30 40.81(12) . . ?
C24 Fe1 C30 125.39(12) . . ?
C25 Fe1 C30 106.91(12) . . ?
C22 Fe1 C30 154.62(10) . . ?
C21 Fe1 C30 119.16(11) . . ?
C29 Fe1 C28 40.48(13) . . ?
C24 Fe1 C28 120.42(11) . . ?
C25 Fe1 C28 154.90(12) . . ?
C22 Fe1 C28 126.34(12) . . ?
C21 Fe1 C28 163.27(12) . . ?
C30 Fe1 C28 68.48(13) . . ?
C29 Fe1 C23 125.97(12) . . ?
C24 Fe1 C23 40.59(11) . . ?
C25 Fe1 C23 68.52(11) . . ?
C22 Fe1 C23 40.68(9) . . ?
C21 Fe1 C23 68.90(9) . . ?
C30 Fe1 C23 162.94(11) . . ?
C28 Fe1 C23 108.26(11) . . ?
C29 Fe1 C26 67.72(12) . . ?
C24 Fe1 C26 162.70(11) . . ?
C25 Fe1 C26 125.60(11) . . ?
C22 Fe1 C26 120.81(10) . . ?
C21 Fe1 C26 107.59(10) . . ?
C30 Fe1 C26 40.30(10) . . ?
C28 Fe1 C26 67.76(11) . . ?
C23 Fe1 C26 155.54(11) . . ?
C29 Fe1 C27 67.75(14) . . ?
C24 Fe1 C27 155.29(11) . . ?
C25 Fe1 C27 162.95(10) . . ?
C22 Fe1 C27 108.62(11) . . ?
C21 Fe1 C27 125.96(10) . . ?
C30 Fe1 C27 68.10(13) . . ?
C28 Fe1 C27 40.25(12) . . ?
C23 Fe1 C27 120.99(11) . . ?
C26 Fe1 C27 40.26(10) . . ?
C25 C21 C22 107.10(19) . . ?
C25 C21 C11 125.0(2) . . ?
C22 C21 C11 127.9(2) . . ?
C25 C21 Fe1 69.37(13) . . ?
C22 C21 Fe1 69.52(13) . . ?
C11 C21 Fe1 125.68(16) . . ?
C23 C22 C21 108.6(2) . . ?
C23 C22 Fe1 69.94(15) . . ?
C21 C22 Fe1 69.56(14) . . ?
C24 C23 C22 107.6(2) . . ?
C24 C23 Fe1 69.18(16) . . ?
C22 C23 Fe1 69.37(14) . . ?
C23 C24 C25 108.4(2) . . ?
C23 C24 Fe1 70.23(15) . . ?
C25 C24 Fe1 69.65(14) . . ?
C24 C25 C21 108.3(2) . . ?
C24 C25 Fe1 69.53(14) . . ?
C21 C25 Fe1 69.76(13) . . ?
C30 C26 C27 108.7(3) . . ?
C30 C26 Fe1 69.58(16) . . ?
C27 C26 Fe1 69.97(15) . . ?
C28 C27 C26 108.0(3) . . ?
C28 C27 Fe1 69.57(17) . . ?
C26 C27 Fe1 69.78(16) . . ?
C27 C28 C29 107.7(3) . . ?
C27 C28 Fe1 70.19(16) . . ?
C29 C28 Fe1 69.36(18) . . ?
C28 C29 C30 108.6(3) . . ?
C28 C29 Fe1 70.16(18) . . ?
C30 C29 Fe1 69.93(17) . . ?
C35 Fe2 C36 125.68(15) . . ?
C35 Fe2 C40 106.91(13) . . ?
C36 Fe2 C40 39.85(13) . . ?
C35 Fe2 C37 163.52(15) . . ?
C36 Fe2 C37 40.19(14) . . ?
C40 Fe2 C37 67.37(15) . . ?
C35 Fe2 C32 68.11(11) . . ?
C36 Fe2 C32 118.31(13) . . ?
C40 Fe2 C32 150.96(13) . . ?
C37 Fe2 C32 108.87(14) . . ?
C35 Fe2 C33 68.11(12) . . ?
C36 Fe2 C33 153.28(15) . . ?
C40 Fe2 C33 166.42(15) . . ?
C37 Fe2 C33 120.90(16) . . ?
C32 Fe2 C33 40.48(11) . . ?
C35 Fe2 C39 118.71(13) . . ?
C36 Fe2 C39 67.57(13) . . ?
C40 Fe2 C39 40.35(12) . . ?
C37 Fe2 C39 67.73(14) . . ?
C32 Fe2 C39 167.39(12) . . ?
C33 Fe2 C39 129.78(12) . . ?
C35 Fe2 C31 40.80(9) . . ?
C36 Fe2 C31 105.73(12) . . ?
C40 Fe2 C31 116.35(12) . . ?
C37 Fe2 C31 126.32(13) . . ?
C32 Fe2 C31 40.91(9) . . ?
C33 Fe2 C31 68.77(10) . . ?
C39 Fe2 C31 151.01(12) . . ?
C35 Fe2 C34 40.59(11) . . ?
C36 Fe2 C34 164.07(16) . . ?
C40 Fe2 C34 127.93(15) . . ?
C37 Fe2 C34 154.87(16) . . ?
C32 Fe2 C34 67.91(12) . . ?
C33 Fe2 C34 40.27(11) . . ?
C39 Fe2 C34 109.64(13) . . ?
C31 Fe2 C34 68.68(10) . . ?
C35 Fe2 C38 153.27(13) . . ?
C36 Fe2 C38 67.65(14) . . ?
C40 Fe2 C38 67.30(14) . . ?
C37 Fe2 C38 40.65(13) . . ?
C32 Fe2 C38 129.82(13) . . ?
C33 Fe2 C38 111.08(13) . . ?
C39 Fe2 C38 39.84(13) . . ?
C31 Fe2 C38 165.77(12) . . ?
C34 Fe2 C38 121.06(13) . . ?
C26 C30 C29 107.0(3) . . ?
C26 C30 Fe1 70.12(16) . . ?
C29 C30 Fe1 69.26(18) . . ?
C35 C31 C32 106.4(2) . . ?
C35 C31 C13 126.3(2) . . ?
C32 C31 C13 127.3(2) . . ?
C35 C31 Fe2 69.06(14) . . ?
C32 C31 Fe2 69.48(14) . . ?
C13 C31 Fe2 124.33(14) . . ?
C33 C32 C31 108.6(3) . . ?
C33 C32 Fe2 69.77(15) . . ?
C31 C32 Fe2 69.61(13) . . ?
C34 C33 C32 108.1(3) . . ?
C34 C33 Fe2 70.06(15) . . ?
C32 C33 Fe2 69.74(14) . . ?
C33 C34 C35 107.8(3) . . ?
C33 C34 Fe2 69.68(15) . . ?
C35 C34 Fe2 69.03(14) . . ?
C34 C35 C31 109.0(3) . . ?
C34 C35 Fe2 70.38(15) . . ?
C31 C35 Fe2 70.13(14) . . ?
C40 C36 C37 108.4(3) . . ?
C40 C36 Fe2 70.18(17) . . ?
C37 C36 Fe2 70.13(18) . . ?
C36 C37 C38 107.4(4) . . ?
C36 C37 Fe2 69.68(18) . . ?
C38 C37 Fe2 70.07(18) . . ?
C39 C38 C37 107.9(3) . . ?
C39 C38 Fe2 69.88(18) . . ?
C37 C38 Fe2 69.28(19) . . ?
C38 C39 C40 107.8(3) . . ?
C38 C39 Fe2 70.29(18) . . ?
C40 C39 Fe2 69.51(17) . . ?
C36 C40 C39 108.5(3) . . ?
C36 C40 Fe2 69.97(17) . . ?
C39 C40 Fe2 70.14(17) . . ?
O3B Cl O2B 118.8(7) . . ?
O3B Cl O4A 61.6(5) . . ?
O2B Cl O4A 147.7(5) . . ?
O3B Cl O1 117.7(3) . . ?
O2B Cl O1 98.7(5) . . ?
O4A Cl O1 109.2(3) . . ?
O3B Cl O4B 109.6(5) . . ?
O2B Cl O4B 109.3(5) . . ?
O4A Cl O4B 50.6(5) . . ?
O1 Cl O4B 100.9(4) . . ?
O3B Cl O2A 111.8(5) . . ?
O2B Cl O2A 42.3(4) . . ?
O4A Cl O2A 105.7(6) . . ?
O1 Cl O2A 128.6(4) . . ?
O4B Cl O2A 74.2(6) . . ?
O3B Cl O3A 40.5(5) . . ?
O2B Cl O3A 85.7(6) . . ?
O4A Cl O3A 102.0(7) . . ?
O1 Cl O3A 104.5(5) . . ?
O4B Cl O3A 148.1(5) . . ?
O2A Cl O3A 103.7(7) . . ?
O2B O2A Cl 63.0(6) . . ?
O2B O2A O4B 108.0(8) . . ?
Cl O2A O4B 52.7(4) . . ?
O3B O3A Cl 58.1(6) . . ?
O4B O4A Cl 68.4(5) . . ?
O4B O4A O3B 122.8(7) . . ?
Cl O4A O3B 57.7(4) . . ?
O2A O2B Cl 74.7(6) . . ?
O3A O3B Cl 81.4(9) . . ?
O3A O3B O4A 142.1(11) . . ?
Cl O3B O4A 60.7(4) . . ?
O4A O4B Cl 61.0(5) . . ?
O4A O4B O2A 97.3(7) . . ?
Cl O4B O2A 53.1(4) . . ?
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
N1 C10 1.473(3) . ?
N1 C1 1.496(3) . ?
N1 C11 1.496(3) . ?
N1 Cu 2.0554(17) . ?
N2 C12 1.475(3) . ?
N2 C3 1.479(3) . ?
N2 C4 1.488(3) . ?
N2 Cu 2.0654(17) . ?
N3 C5 1.481(3) . ?
N3 C6 1.492(3) . ?
N3 C13 1.497(3) . ?
N3 Cu 2.0555(18) . ?
N4 C14 1.472(3) . ?
N4 C8 1.481(3) . ?
N4 C9 1.485(3) . ?
N4 Cu 2.0795(18) . ?
C1 C2 1.524(3) . ?
C2 C3 1.518(4) . ?
C4 C5 1.511(3) . ?
C6 C7 1.524(4) . ?
C7 C8 1.526(4) . ?
C9 C10 1.530(4) . ?
C11 C21 1.499(3) . ?
C13 C31 1.506(3) . ?
Fe1 C29 2.029(3) . ?
Fe1 C24 2.029(3) . ?
Fe1 C25 2.031(2) . ?
Fe1 C22 2.036(3) . ?
Fe1 C21 2.036(2) . ?
Fe1 C30 2.037(3) . ?
Fe1 C28 2.039(3) . ?
Fe1 C23 2.043(3) . ?
Fe1 C26 2.045(3) . ?
Fe1 C27 2.047(3) . ?
C21 C25 1.420(3) . ?
C21 C22 1.423(3) . ?
C22 C23 1.418(3) . ?
C23 C24 1.413(4) . ?
C24 C25 1.416(3) . ?
C26 C30 1.406(4) . ?
C26 C27 1.408(4) . ?
C27 C28 1.406(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.418(4) . ?
Fe2 C35 2.025(3) . ?
Fe2 C36 2.027(3) . ?
Fe2 C40 2.030(3) . ?
Fe2 C37 2.033(3) . ?
Fe2 C32 2.037(2) . ?
Fe2 C33 2.038(3) . ?
Fe2 C39 2.038(3) . ?
Fe2 C31 2.039(2) . ?
Fe2 C34 2.042(2) . ?
Fe2 C38 2.044(3) . ?
C31 C35 1.417(3) . ?
C31 C32 1.424(3) . ?
C32 C33 1.410(4) . ?
C33 C34 1.404(4) . ?
C34 C35 1.411(4) . ?
C36 C40 1.383(5) . ?
C36 C37 1.395(5) . ?
C37 C38 1.416(5) . ?
C38 C39 1.391(4) . ?
C39 C40 1.403(4) . ?
Cl O3B 1.309(5) . ?
Cl O2B 1.334(5) . ?
Cl O4A 1.351(5) . ?
Cl O1 1.397(3) . ?
Cl O4B 1.436(6) . ?
Cl O2A 1.444(7) . ?
Cl O3A 1.525(10) . ?
O2A O2B 1.008(9) . ?
O2A O4B 1.737(12) . ?
O3A O3B 1.002(11) . ?
O4A O4B 1.194(10) . ?
O4A O3B 1.362(10) . ?
