#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332984
loop_
_publ_author_name
'Rodríguez-Diéguez, Antonio'
'Kivekäs, Raikko'
'Sillanpää, Reijo'
'Cano, Joan'
'Lloret, Francesc'
'McKee, Vickie'
'Stoeckli-Evans, Helen'
'Colacio, Enrique'
_publ_section_title
;
 Structural and Magnetic Diversity in Cyano-Bridged Bi- and Trimetallic
 Complexes Assembled from Cyanometalates and [M(rac-CTH)]n+Building Blocks
 (CTH =d,l-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10537
_journal_page_last               10551
_journal_paper_doi               10.1021/ic061187j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C60 H108 Cu3 Fe2 N24, 2(H2 O)'
_chemical_formula_sum            'C60 H112 Cu3 Fe2 N24 O2'
_chemical_formula_weight         1504.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.237(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.841(4)
_cell_length_b                   16.888(2)
_cell_length_c                   15.647(2)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.24
_cell_volume                     8588.6(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω--θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.872602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M. Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+39.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                5243
_reflns_number_total             7564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061187jsup1.cif
_cod_data_source_block           compound_6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8588.7(19)
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu -0.20407(2) 0.16750(4) 0.75230(4) 0.0420(2) Uani 1 1 d .
N1 N -0.22177(15) 0.1146(3) 0.6368(3) 0.0409(11) Uani 1 1 d .
H1 H -0.1994 0.0842 0.6261 0.049 Uiso 1 1 calc R
C1 C -0.2576(2) 0.0588(4) 0.6298(4) 0.0554(16) Uani 1 1 d .
C2 C -0.2681(3) 0.0292(6) 0.5367(5) 0.090(3) Uani 1 1 d .
H2A H -0.2770 0.0739 0.4986 0.050 Uiso 1 1 calc R
H2B H -0.2903 -0.0100 0.5335 0.050 Uiso 1 1 calc R
H2C H -0.2437 0.0047 0.5184 0.050 Uiso 1 1 calc R
C3 C -0.2953(2) 0.0946(4) 0.6590(4) 0.0564(17) Uani 1 1 d D
H3A H -0.3184 0.0575 0.6427 0.050 Uiso 1 1 calc R
H3B H -0.3019 0.1437 0.6253 0.050 Uiso 1 1 calc R
C4 C -0.2946(2) 0.1154(4) 0.7545(4) 0.0557(16) Uani 1 1 d D
C5 C -0.2816(4) 0.0484(7) 0.8148(7) 0.053(3) Uani 0.50 1 d PD
H5A H -0.2819 0.0659 0.8744 0.050 Uiso 0.50 1 calc PR
H5B H -0.2538 0.0315 0.8075 0.050 Uiso 0.50 1 calc PR
H5C H -0.3007 0.0040 0.8019 0.050 Uiso 0.50 1 calc PR
C6 C -0.3377(2) 0.1348(4) 0.7699(4) 0.0646(19) Uani 1 1 d D
H6A H -0.3376 0.1478 0.8309 0.050 Uiso 1 1 calc R
H6B H -0.3556 0.0890 0.7545 0.050 Uiso 1 1 calc R
H6C H -0.3479 0.1802 0.7341 0.050 Uiso 1 1 calc R
N2 N -0.26635(16) 0.1836(3) 0.7742(3) 0.0458(12) Uani 1 1 d D
H2 H -0.2770 0.2245 0.7379 0.055 Uiso 1 1 calc R
C5' C -0.2478(5) -0.0116(8) 0.6716(9) 0.064(4) Uani 0.50 1 d P
H5'1 H -0.2234 -0.0344 0.6515 0.050 Uiso 0.50 1 calc PR
H5'2 H -0.2710 -0.0484 0.6591 0.050 Uiso 0.50 1 calc PR
H5'3 H -0.2421 -0.0022 0.7339 0.050 Uiso 0.50 1 calc PR
C7 C -0.2634(2) 0.2147(4) 0.8633(4) 0.0580(17) Uani 1 1 d .
H7A H -0.2591 0.1707 0.9054 0.050 Uiso 1 1 calc R
H7B H -0.2892 0.2424 0.8712 0.050 Uiso 1 1 calc R
C8 C -0.2277(2) 0.2715(4) 0.8779(4) 0.0579(18) Uani 1 1 d .
H8A H -0.2324 0.3164 0.8369 0.050 Uiso 1 1 calc R
H8B H -0.2247 0.2929 0.9374 0.050 Uiso 1 1 calc R
N3 N -0.18991(16) 0.2284(3) 0.8644(3) 0.0509(13) Uani 1 1 d .
H3 H -0.1864 0.1900 0.9074 0.061 Uiso 1 1 calc R
C9 C -0.1510(2) 0.2743(4) 0.8758(4) 0.0597(18) Uani 1 1 d .
C10 C -0.1451(3) 0.3189(5) 0.9641(4) 0.081(2) Uani 1 1 d .
H10A H -0.1672 0.3577 0.9648 0.050 Uiso 1 1 calc R
H10B H -0.1185 0.3462 0.9720 0.050 Uiso 1 1 calc R
H10C H -0.1459 0.2808 1.0111 0.050 Uiso 1 1 calc R
C11 C -0.1495(2) 0.3344(4) 0.8032(4) 0.0646(19) Uani 1 1 d .
H11A H -0.1258 0.3699 0.8203 0.050 Uiso 1 1 calc R
H11B H -0.1747 0.3673 0.7989 0.050 Uiso 1 1 calc R
C12 C -0.1461(2) 0.3018(4) 0.7122(4) 0.0588(17) Uani 1 1 d .
C13 C -0.1378(3) 0.3708(5) 0.6535(5) 0.077(2) Uani 1 1 d .
H13A H -0.1360 0.3508 0.5954 0.050 Uiso 1 1 calc R
H13B H -0.1117 0.3963 0.6769 0.050 Uiso 1 1 calc R
H13C H -0.1602 0.4094 0.6509 0.050 Uiso 1 1 calc R
C14 C -0.1106(4) 0.2446(10) 0.7141(9) 0.069(4) Uani 0.50 1 d P
H14A H -0.1149 0.1993 0.7509 0.050 Uiso 0.50 1 calc PR
H14B H -0.0849 0.2714 0.7371 0.050 Uiso 0.50 1 calc PR
H14C H -0.1089 0.2259 0.6553 0.050 Uiso 0.50 1 calc PR
C14' C -0.1154(5) 0.2136(9) 0.8835(9) 0.071(4) Uani 0.50 1 d P
H14D H -0.1183 0.1760 0.9299 0.050 Uiso 0.50 1 calc PR
H14E H -0.0890 0.2414 0.8966 0.050 Uiso 0.50 1 calc PR
H14F H -0.1162 0.1849 0.8288 0.050 Uiso 0.50 1 calc PR
C15 C -0.18786(19) 0.2303(4) 0.5905(3) 0.0449(14) Uani 1 1 d .
H15A H -0.1630 0.1991 0.5836 0.050 Uiso 1 1 calc R
H15B H -0.1899 0.2749 0.5491 0.050 Uiso 1 1 calc R
C16 C -0.2252(2) 0.1793(3) 0.5728(3) 0.0444(14) Uani 1 1 d .
H16A H -0.2501 0.2111 0.5769 0.050 Uiso 1 1 calc R
H16B H -0.2274 0.1571 0.5138 0.050 Uiso 1 1 calc R
N4 N -0.18467(15) 0.2610(3) 0.6801(3) 0.0416(11) Uani 1 1 d .
H4 H -0.2051 0.2994 0.6785 0.050 Uiso 1 1 calc R
Fe1 Fe -0.14573(3) -0.09838(5) 0.86265(5) 0.0441(3) Uani 1 1 d .
C41 C -0.1440(3) -0.1375(4) 0.7458(4) 0.064(2) Uani 1 1 d .
N41 N -0.1440(3) -0.1609(4) 0.6779(4) 0.094(2) Uani 1 1 d .
C42 C -0.0891(2) -0.0673(5) 0.8697(5) 0.070(2) Uani 1 1 d .
N42 N -0.0559(2) -0.0528(7) 0.8662(6) 0.127(3) Uani 1 1 d .
C43 C -0.1287(2) -0.2017(4) 0.9100(4) 0.0613(19) Uani 1 1 d .
N43 N -0.1192(3) -0.2625(4) 0.9392(4) 0.088(2) Uani 1 1 d .
C44 C -0.2034(2) -0.1305(4) 0.8471(3) 0.0460(14) Uani 1 1 d .
N44 N -0.2369(2) -0.1495(3) 0.8353(3) 0.0595(15) Uani 1 1 d .
C45 C -0.15063(18) -0.0618(3) 0.9785(4) 0.0437(14) Uani 1 1 d .
N45 N -0.15515(18) -0.0405(3) 1.0464(3) 0.0557(14) Uani 1 1 d .
C46 C -0.16199(19) 0.0071(4) 0.8216(3) 0.0446(14) Uani 1 1 d .
N46 N -0.17237(17) 0.0694(3) 0.7989(3) 0.0504(13) Uani 1 1 d .
O1W O -0.1845(2) -0.1255(3) 0.5132(3) 0.095(2) Uani 1 1 d .
Cu2 Cu -0.00800(8) -0.06722(14) 0.77316(13) 0.0863(8) Uani 0.50 1 d P
C33 C -0.0068(10) 0.1188(12) 0.749(2) 0.194(10) Uani 0.50 1 d PDU
H33A H -0.0306 0.1334 0.7779 0.050 Uiso 0.50 1 calc PR
H33B H 0.0046 0.1699 0.7325 0.050 Uiso 0.50 1 calc PR
C34 C 0.0239(4) 0.0932(7) 0.8223(7) 0.135(4) Uani 1 1 d DU
C35 C 0.0224(7) 0.1338(10) 0.9007(8) 0.194(8) Uani 0.75 1 d PDU
H35A H 0.0379 0.1041 0.9485 0.050 Uiso 0.75 1 calc PR
H35B H -0.0063 0.1390 0.9105 0.050 Uiso 0.75 1 calc PR
H35C H 0.0345 0.1866 0.8976 0.050 Uiso 0.75 1 calc PR
C36 C 0.0665(5) 0.1275(13) 0.8237(15) 0.240(10) Uani 0.75 1 d PDU
H36A H 0.0844 0.1089 0.8753 0.050 Uiso 0.75 1 calc PR
H36B H 0.0649 0.1855 0.8247 0.050 Uiso 0.75 1 calc PR
H36C H 0.0777 0.1105 0.7720 0.050 Uiso 0.75 1 calc PR
N31 N 0.0254(3) 0.0082(5) 0.8321(5) 0.127(3) Uani 1 1 d DU
C37 C 0.0559(4) -0.0292(8) 0.8852(8) 0.136(4) Uani 1 1 d U
H37A H 0.0572 -0.0070 0.9441 0.050 Uiso 1 1 calc R
H37B H 0.0825 -0.0180 0.8650 0.050 Uiso 1 1 calc R
C38 C 0.0505(5) -0.1149(9) 0.8894(9) 0.155(5) Uani 1 1 d U
H38A H 0.0767 -0.1398 0.9153 0.050 Uiso 1 1 calc R
H38B H 0.0294 -0.1273 0.9266 0.050 Uiso 1 1 calc R
N32 N 0.0387(4) -0.1449(6) 0.8085(9) 0.172(5) Uani 1 1 d DU
C39 C 0.0297(5) -0.2300(9) 0.8050(12) 0.237(8) Uani 1 1 d DU
C30 C 0.0620(6) -0.2803(10) 0.8445(14) 0.229(11) Uani 0.75 1 d PDU
H30A H 0.0714 -0.2620 0.9035 0.050 Uiso 0.75 1 calc PR
H30B H 0.0850 -0.2786 0.8110 0.050 Uiso 0.75 1 calc PR
H30C H 0.0518 -0.3348 0.8462 0.050 Uiso 0.75 1 calc PR
C30' C 0.0046(8) -0.2460(15) 0.8770(16) 0.391(18) Uani 0.75 1 d PDU
H30D H -0.0214 -0.2169 0.8661 0.050 Uiso 0.75 1 calc PR
H30E H 0.0201 -0.2287 0.9321 0.050 Uiso 0.75 1 calc PR
H30F H -0.0010 -0.3029 0.8796 0.050 Uiso 0.75 1 calc PR
C31 C 0.0120(11) -0.2573(16) 0.7181(16) 0.287(17) Uani 0.50 1 d PDU
H31A H 0.0291 -0.2374 0.6754 0.050 Uiso 0.50 1 calc PR
H31B H 0.0125 -0.3159 0.7164 0.050 Uiso 0.50 1 calc PR
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_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N3 174.9(2) . .
N1 Cu1 N46 91.57(19) . .
N3 Cu1 N46 93.5(2) . .
N1 Cu1 N4 85.54(18) . .
N3 Cu1 N4 92.0(2) . .
N46 Cu1 N4 128.9(2) . .
N1 Cu1 N2 92.32(18) . .
N3 Cu1 N2 84.44(19) . .
N46 Cu1 N2 119.9(2) . .
N4 Cu1 N2 111.25(18) . .
C16 N1 C1 115.7(5) . .
C16 N1 Cu1 105.2(3) . .
C1 N1 Cu1 117.7(4) . .
C5' C1 N1 112.5(8) . .
C5' C1 C3 110.4(8) . .
N1 C1 C3 113.3(5) . .
C5' C1 C2 100.2(8) . .
N1 C1 C2 110.0(5) . .
C3 C1 C2 109.6(6) . .
C1 C3 C4 119.3(6) . .
N2 C4 C5 110.1(7) . .
N2 C4 C6 111.8(5) . .
C5 C4 C6 104.7(7) . .
N2 C4 C3 107.6(5) . .
C5 C4 C3 114.0(7) . .
C6 C4 C3 108.8(5) . .
C7 N2 C4 115.2(5) . .
C7 N2 Cu1 105.2(4) . .
C4 N2 Cu1 116.8(4) . .
N2 C7 C8 108.1(5) . .
N3 C8 C7 108.4(5) . .
C8 N3 C9 116.8(5) . .
C8 N3 Cu1 106.3(4) . .
C9 N3 Cu1 117.1(4) . .
N3 C9 C11 112.1(5) . .
N3 C9 C14' 107.0(7) . .
C11 C9 C14' 113.2(8) . .
N3 C9 C10 110.8(6) . .
C11 C9 C10 108.9(6) . .
C14' C9 C10 104.7(7) . .
C9 C11 C12 117.5(6) . .
N4 C12 C14 109.5(8) . .
N4 C12 C13 111.8(6) . .
C14 C12 C13 107.0(8) . .
N4 C12 C11 108.1(6) . .
C14 C12 C11 111.6(8) . .
C13 C12 C11 108.8(6) . .
N4 C15 C16 108.8(4) . .
N1 C16 C15 108.8(5) . .
C12 N4 C15 115.4(5) . .
C12 N4 Cu1 118.9(4) . .
C15 N4 Cu1 105.1(3) . .
C42 Fe1 C46 89.2(3) . .
C42 Fe1 C45 93.9(3) . .
C46 Fe1 C45 87.8(2) . .
C42 Fe1 C43 90.0(3) . .
C46 Fe1 C43 176.9(3) . .
C45 Fe1 C43 89.3(2) . .
C42 Fe1 C44 176.1(3) . .
C46 Fe1 C44 89.9(3) . .
C45 Fe1 C44 89.8(2) . .
C43 Fe1 C44 91.1(3) . .
C42 Fe1 C41 89.3(3) . .
C46 Fe1 C41 92.5(2) . .
C45 Fe1 C41 176.8(3) . .
C43 Fe1 C41 90.4(3) . .
C44 Fe1 C41 87.0(3) . .
N41 C41 Fe1 178.1(8) . .
N42 C42 Fe1 173.1(9) . .
C42 N42 Cu2 139.5(9) . .
N43 C43 Fe1 178.5(7) . .
N44 C44 Fe1 177.8(5) . .
N45 C45 Fe1 177.3(5) . .
N46 C46 Fe1 178.1(6) . .
C46 N46 Cu1 166.4(5) . .
Cu2 Cu2 N31 91.5(4) 2_556 .
Cu2 Cu2 N32 78.3(5) 2_556 2_556
N31 Cu2 N32 169.7(6) . 2_556
Cu2 Cu2 N32 74.4(5) 2_556 .
N31 Cu2 N32 86.4(4) . .
N32 Cu2 N32 92.4(6) 2_556 .
Cu2 Cu2 N31 61.4(4) 2_556 2_556
N31 Cu2 N31 92.8(5) . 2_556
N32 Cu2 N31 80.8(4) 2_556 2_556
N32 Cu2 N31 135.7(5) . 2_556
Cu2 Cu2 N42 168.5(4) 2_556 .
N31 Cu2 N42 91.3(4) . .
N32 Cu2 N42 98.4(5) 2_556 .
N32 Cu2 N42 116.9(5) . .
N31 Cu2 N42 107.3(4) 2_556 .
C34 C33 C34 139(2) 2_556 .
C33 C34 C35 122.5(19) 2_556 .
C33 C34 N31 116.2(12) 2_556 .
C35 C34 N31 113.3(11) . .
C33 C34 C33 16(4) 2_556 .
C35 C34 C33 115.3(17) . .
N31 C34 C33 112.4(11) . .
C33 C34 C36 100(2) 2_556 .
C35 C34 C36 87.1(12) . .
N31 C34 C36 111.3(13) . .
C33 C34 C36 115.2(18) . .
C34 C35 C36 48.4(8) . .
C34 C36 C35 44.5(7) . .
C37 N31 C34 122.4(10) . .
C37 N31 Cu2 108.6(8) . .
C34 N31 Cu2 128.8(7) . .
C37 N31 Cu2 107.0(8) . 2_556
C34 N31 Cu2 121.3(6) . 2_556
Cu2 N31 Cu2 27.08(17) . 2_556
N31 C37 C38 113.8(11) . .
N32 C38 C37 110.2(11) . .
C38 N32 C39 115.3(12) . .
C38 N32 Cu2 113.5(9) . 2_556
C39 N32 Cu2 122.5(8) . 2_556
C38 N32 Cu2 96.6(10) . .
C39 N32 Cu2 118.7(9) . .
Cu2 N32 Cu2 27.35(17) 2_556 .
C30 C39 C31 122.6(16) . 2_556
C30 C39 N32 115.5(13) . .
C31 C39 N32 120.2(16) 2_556 .
C30 C39 C31 112.5(18) . .
C31 C39 C31 56(3) 2_556 .
N32 C39 C31 113.1(15) . .
C30 C39 C30' 91.2(14) . .
C31 C39 C30' 62.0(18) 2_556 .
N32 C39 C30' 106.0(16) . .
C31 C39 C30' 117(2) . .
C39 C31 C39 111(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.025(4) .
Cu1 N3 2.028(5) .
Cu1 N46 2.035(5) .
Cu1 N4 2.094(5) .
Cu1 N2 2.139(5) .
N1 C16 1.476(7) .
N1 C1 1.498(8) .
C1 C5' 1.371(14) .
C1 C3 1.509(9) .
C1 C2 1.532(9) .
C3 C4 1.531(8) .
C4 N2 1.484(8) .
C4 C5 1.495(11) .
C4 C6 1.506(9) .
N2 C7 1.481(7) .
C7 C8 1.509(10) .
C8 N3 1.479(8) .
N3 C9 1.483(9) .
C9 C11 1.530(10) .
C9 C14' 1.548(17) .
C9 C10 1.562(9) .
C11 C12 1.544(9) .
C12 N4 1.465(8) .
C12 C14 1.513(16) .
C12 C13 1.534(10) .
C15 N4 1.485(7) .
C15 C16 1.490(8) .
Fe1 C42 1.919(9) .
Fe1 C46 1.942(6) .
Fe1 C45 1.944(6) .
Fe1 C43 1.946(7) .
Fe1 C44 1.950(7) .
Fe1 C41 1.952(7) .
C41 N41 1.134(8) .
C42 N42 1.127(10) .
N42 Cu2 2.305(10) .
C43 N43 1.149(9) .
C44 N44 1.135(8) .
C45 N45 1.150(7) .
C46 N46 1.147(7) .
Cu2 Cu2 0.954(4) 2_556
Cu2 N31 1.840(9) .
Cu2 N32 2.000(10) 2_556
Cu2 N32 2.034(11) .
Cu2 N31 2.095(9) 2_556
C33 C34 1.25(3) 2_556
C33 C34 1.483(17) .
C34 C33 1.25(3) 2_556
C34 C35 1.413(13) .
C34 N31 1.444(12) .
C34 C36 1.510(15) .
C35 C36 2.02(2) .
N31 C37 1.362(12) .
N31 Cu2 2.095(9) 2_556
C37 C38 1.461(17) .
C38 N32 1.367(16) .
N32 C39 1.468(13) .
N32 Cu2 2.000(10) 2_556
C39 C30 1.430(15) .
C39 C31 1.44(4) 2_556
C39 C31 1.473(17) .
C39 C30' 1.512(17) .
C31 C39 1.44(4) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N45 0.93 2.18 3.039(7) 154.1 6
N2 H2 N44 0.93 2.49 3.308(7) 147.0 4_456
N3 H3 O1W 0.93 1.98 2.890(7) 167.6 6_556
N4 H4 N44 0.93 2.08 2.967(8) 160.1 4_456
