#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:03:17 +0100 (vie 25 de mar de 2016) $
#$Revision: 179823 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011914.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_7011914
loop_
_publ_author_name
'Parker, Richard J.'
'Lu, Kevin D.'
'Batten, Stuart R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Spiccia, Leone'
'Cashion, John D.'
'Rae, A. David'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of linear and
 bent trinuclear complexes formed by hexacyanometallates and copper(ii)
 complexes
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3723
_journal_paper_doi               10.1039/b205749m
_journal_year                    2002
_chemical_formula_sum            'C38 H62 Cu2 Fe N23 O6'
_chemical_formula_weight         1120.04
_chemical_name_systematic
; 
? 
;
_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                90.392(1)
_cell_angle_beta                 98.007(1)
_cell_angle_gamma                107.933(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8849(1)
_cell_length_b                   11.4809(1)
_cell_length_c                   23.8906(3)
_cell_measurement_reflns_used    41594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.10
_cell_volume                     2550.85(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett and Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.933
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41594
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0525
_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)+(0.0671P)²+3.8989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                10336
_reflns_number_total             13921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205749m.txt
_cod_data_source_block           kev
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               7011914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.85321(4) 0.54548(3) 0.248926(17) 0.01712(10) Uani 1 1 d . . .
Cu1 Cu 0.51365(4) 0.73301(3) 0.133460(16) 0.02124(10) Uani 1 1 d . . .
Cu2 Cu 1.16124(4) 0.90597(3) 0.370414(15) 0.01837(9) Uani 1 1 d . . .
C1 C 0.7202(3) 0.6279(3) 0.21666(14) 0.0237(6) Uani 1 1 d . . .
N1 N 0.6424(3) 0.6757(3) 0.19461(14) 0.0344(7) Uani 1 1 d . . .
C2 C 0.9943(3) 0.7022(3) 0.27245(12) 0.0192(5) Uani 1 1 d . . .
N2 N 1.0762(3) 0.7961(2) 0.28806(11) 0.0245(5) Uani 1 1 d . . .
C3 C 0.9914(3) 0.4636(3) 0.27710(15) 0.0277(7) Uani 1 1 d . . .
N3 N 1.0744(3) 0.4148(3) 0.29267(16) 0.0414(8) Uani 1 1 d . . .
C4 C 0.7076(3) 0.3892(3) 0.22634(13) 0.0223(6) Uani 1 1 d . . .
N4 N 0.6205(3) 0.2970(2) 0.21203(12) 0.0280(6) Uani 1 1 d . . .
C5 C 0.9144(3) 0.5476(3) 0.17552(15) 0.0299(7) Uani 1 1 d . . .
N5 N 0.9487(4) 0.5494(3) 0.13085(14) 0.0480(9) Uani 1 1 d . . .
C6 C 0.7895(3) 0.5446(3) 0.32213(14) 0.0236(6) Uani 1 1 d . . .
N6 N 0.7511(3) 0.5448(3) 0.36572(13) 0.0361(7) Uani 1 1 d . . .
N11 N 0.6571(3) 0.8974(2) 0.13666(12) 0.0256(6) Uani 1 1 d . . .
C11 C 0.8050(3) 0.9204(3) 0.12504(19) 0.0401(9) Uani 1 1 d . . .
H11A H 0.8464 0.8621 0.1459 0.048 Uiso 1 1 calc R . .
H11B H 0.8019 0.9033 0.0841 0.048 Uiso 1 1 calc R . .
C12 C 0.8977(6) 1.0417(4) 0.1402(4) 0.109(3) Uani 1 1 d . . .
H12A H 0.9621 1.0360 0.1750 0.131 Uiso 1 1 calc R . .
H12B H 0.9592 1.0645 0.1101 0.131 Uiso 1 1 calc R . .
C13 C 0.8511(4) 1.1411(3) 0.1498(2) 0.0452(11) Uani 1 1 d . . .
H13A H 0.8536 1.1892 0.1155 0.054 Uiso 1 1 calc R . .
H13B H 0.9174 1.1949 0.1812 0.054 Uiso 1 1 calc R . .
N12 N 0.7054(3) 1.1035(2) 0.16404(13) 0.0305(6) Uani 1 1 d . . .
H12 H 0.6726 1.1584 0.1784 0.037 Uiso 1 1 calc R . .
C14 C 0.6207(3) 0.9869(3) 0.15564(13) 0.0214(6) Uani 1 1 d . . .
C15 C 0.4688(3) 0.9538(3) 0.16861(12) 0.0186(5) Uani 1 1 d . . .
N13 N 0.3985(3) 0.8379(2) 0.16160(11) 0.0217(5) Uani 1 1 d . . .
C16 C 0.2469(3) 0.7971(3) 0.16924(15) 0.0254(6) Uani 1 1 d . . .
H16A H 0.2391 0.7705 0.2083 0.030 Uiso 1 1 calc R . .
H16B H 0.1942 0.7256 0.1429 0.030 Uiso 1 1 calc R . .
C17 C 0.1779(3) 0.8977(3) 0.15866(14) 0.0254(6) Uani 1 1 d . . .
H17A H 0.0790 0.8703 0.1681 0.030 Uiso 1 1 calc R . .
H17B H 0.1726 0.9167 0.1182 0.030 Uiso 1 1 calc R . .
C18 C 0.2684(3) 1.0117(3) 0.19545(15) 0.0269(7) Uani 1 1 d . . .
H18A H 0.2320 1.0813 0.1856 0.032 Uiso 1 1 calc R . .
H18B H 0.2616 0.9963 0.2358 0.032 Uiso 1 1 calc R . .
N14 N 0.4186(3) 1.0417(2) 0.18607(11) 0.0224(5) Uani 1 1 d . . .
H14 H 0.4761 1.1177 0.1919 0.027 Uiso 1 1 calc R . .
N21 N 0.4878(3) 0.6966(3) 0.04837(12) 0.0359(7) Uani 1 1 d . . .
C21 C 0.5587(5) 0.7747(4) 0.00591(17) 0.0574(13) Uani 1 1 d . . .
H21A H 0.6465 0.7544 0.0005 0.069 Uiso 1 1 calc R . .
H21B H 0.5884 0.8615 0.0200 0.069 Uiso 1 1 calc R . .
C22 C 0.4617(6) 0.7591(6) -0.0505(2) 0.083(2) Uani 1 1 d . . .
H22A H 0.3827 0.7934 -0.0468 0.099 Uiso 1 1 calc R . .
H22B H 0.5174 0.8048 -0.0791 0.099 Uiso 1 1 calc R . .
C23 C 0.3995(6) 0.6255(6) -0.06968(19) 0.090(2) Uani 1 1 d . . .
H23A H 0.3242 0.6150 -0.1030 0.108 Uiso 1 1 calc R . .
H23B H 0.4757 0.5947 -0.0806 0.108 Uiso 1 1 calc R . .
N22 N 0.3375(5) 0.5568(4) -0.02291(15) 0.0879(19) Uani 1 1 d . . .
H22 H 0.2676 0.4870 -0.0305 0.105 Uiso 1 1 calc R . .
C24 C 0.3847(4) 0.5976(4) 0.03099(15) 0.0460(11) Uani 1 1 d . . .
C25 C 0.3153(4) 0.5242(3) 0.07721(15) 0.0366(8) Uani 1 1 d . . .
N23 N 0.3628(3) 0.5733(2) 0.12762(11) 0.0253(5) Uani 1 1 d . . .
C26 C 0.3073(4) 0.5054(3) 0.17587(14) 0.0294(7) Uani 1 1 d . . .
H26A H 0.2291 0.5337 0.1867 0.035 Uiso 1 1 calc R . .
H26B H 0.3852 0.5230 0.2086 0.035 Uiso 1 1 calc R . .
C27 C 0.2508(4) 0.3686(3) 0.16195(17) 0.0399(9) Uani 1 1 d . . .
H27A H 0.3316 0.3370 0.1577 0.048 Uiso 1 1 calc R . .
H27B H 0.2022 0.3265 0.1931 0.048 Uiso 1 1 calc R . .
C28 C 0.1470(5) 0.3432(4) 0.10813(18) 0.0511(12) Uani 1 1 d . . .
H28A H 0.1171 0.2549 0.0966 0.061 Uiso 1 1 calc R . .
H28B H 0.0602 0.3649 0.1138 0.061 Uiso 1 1 calc R . .
N24 N 0.2156(4) 0.4156(3) 0.06406(14) 0.0561(11) Uani 1 1 d . . .
H24 H 0.1910 0.3874 0.0285 0.067 Uiso 1 1 calc R . .
N31 N 1.0077(3) 0.9831(2) 0.35494(10) 0.0194(5) Uani 1 1 d . . .
C31 C 0.8527(3) 0.9176(3) 0.34937(14) 0.0247(6) Uani 1 1 d . . .
H31A H 0.8179 0.9272 0.3855 0.030 Uiso 1 1 calc R . .
H31B H 0.8355 0.8291 0.3413 0.030 Uiso 1 1 calc R . .
C32 C 0.7695(3) 0.9667(3) 0.30211(14) 0.0276(7) Uani 1 1 d . . .
H32A H 0.7959 0.9493 0.2652 0.033 Uiso 1 1 calc R . .
H32B H 0.6649 0.9265 0.3010 0.033 Uiso 1 1 calc R . .
C33 C 0.8058(3) 1.1035(3) 0.31315(15) 0.0298(7) Uani 1 1 d . . .
H33A H 0.7576 1.1387 0.2816 0.036 Uiso 1 1 calc R . .
H33B H 0.7723 1.1207 0.3486 0.036 Uiso 1 1 calc R . .
N32 N 0.9620(3) 1.1580(2) 0.31806(12) 0.0258(6) Uani 1 1 d . . .
H32 H 0.9989 1.2339 0.3086 0.031 Uiso 1 1 calc R . .
C34 C 1.0491(3) 1.0926(3) 0.33701(12) 0.0192(5) Uani 1 1 d . . .
C35 C 1.2086(3) 1.1455(3) 0.33476(12) 0.0196(6) Uani 1 1 d . . .
N33 N 1.2807(2) 1.0699(2) 0.34756(10) 0.0187(5) Uani 1 1 d . . .
C36 C 1.4371(3) 1.1117(3) 0.34623(13) 0.0222(6) Uani 1 1 d . . .
H36A H 1.4561 1.0814 0.3102 0.027 Uiso 1 1 calc R . .
H36B H 1.4852 1.0759 0.3775 0.027 Uiso 1 1 calc R . .
C37 C 1.5008(3) 1.2503(3) 0.35173(14) 0.0265(7) Uani 1 1 d . . .
H37A H 1.5025 1.2797 0.3909 0.032 Uiso 1 1 calc R . .
H37B H 1.6009 1.2747 0.3436 0.032 Uiso 1 1 calc R . .
C38 C 1.4120(3) 1.3084(3) 0.31075(17) 0.0315(7) Uani 1 1 d . . .
H38A H 1.4456 1.3984 0.3182 0.038 Uiso 1 1 calc R . .
H38B H 1.4237 1.2907 0.2714 0.038 Uiso 1 1 calc R . .
N34 N 1.2602(3) 1.2587(2) 0.31782(12) 0.0245(5) Uani 1 1 d . . .
H34 H 1.2030 1.3040 0.3108 0.029 Uiso 1 1 calc R . .
N41 N 1.3059(3) 0.8184(2) 0.38262(11) 0.0205(5) Uani 1 1 d . . .
C41 C 1.4091(3) 0.8157(3) 0.34455(14) 0.0250(6) Uani 1 1 d . . .
H41A H 1.5064 0.8670 0.3618 0.030 Uiso 1 1 calc R . .
H41B H 1.3836 0.8509 0.3084 0.030 Uiso 1 1 calc R . .
C42 C 1.4107(4) 0.6855(3) 0.33273(14) 0.0299(7) Uani 1 1 d . . .
H42A H 1.3167 0.6357 0.3118 0.036 Uiso 1 1 calc R . .
H42B H 1.4862 0.6869 0.3093 0.036 Uiso 1 1 calc R . .
C43 C 1.4405(4) 0.6302(4) 0.38866(16) 0.0382(8) Uani 1 1 d . . .
H43A H 1.4294 0.5422 0.3823 0.046 Uiso 1 1 calc R . .
H43B H 1.5403 0.6722 0.4069 0.046 Uiso 1 1 calc R . .
N42 N 1.3387(3) 0.6442(3) 0.42519(12) 0.0319(6) Uani 1 1 d . . .
H42 H 1.3162 0.5925 0.4519 0.038 Uiso 1 1 calc R . .
C44 C 1.2796(3) 0.7340(3) 0.41863(13) 0.0215(6) Uani 1 1 d . . .
C45 C 1.1653(3) 0.7380(3) 0.45402(12) 0.0208(6) Uani 1 1 d . . .
N43 N 1.0915(3) 0.8093(2) 0.43623(10) 0.0205(5) Uani 1 1 d . . .
C46 C 0.9811(3) 0.8207(3) 0.46930(13) 0.0248(6) Uani 1 1 d . . .
H46A H 0.8870 0.7619 0.4531 0.030 Uiso 1 1 calc R . .
H46B H 0.9730 0.9044 0.4665 0.030 Uiso 1 1 calc R . .
C48 C 1.0429(4) 0.6739(3) 0.53566(14) 0.0299(7) Uani 1 1 d . . .
H48A H 1.0797 0.6628 0.5753 0.036 Uiso 1 1 calc R . .
H48B H 0.9517 0.6070 0.5239 0.036 Uiso 1 1 calc R . .
C47 C 1.0160(4) 0.7963(3) 0.53149(14) 0.0292(7) Uani 1 1 d . . .
H47A H 1.1025 0.8620 0.5495 0.035 Uiso 1 1 calc R . .
H47B H 0.9348 0.7959 0.5516 0.035 Uiso 1 1 calc R . .
N44 N 1.1482(3) 0.6687(2) 0.49892(11) 0.0265(6) Uani 1 1 d . . .
H44 H 1.2006 0.6196 0.5065 0.032 Uiso 1 1 calc R . .
N51 N 0.4047(6) 0.0515(5) 0.5100(3) 0.052(2) Uani 0.50 1 d PD . .
O51 O 0.4974(8) 0.1024(7) 0.4830(3) 0.0583(17) Uani 0.50 1 d P . .
O52 O 0.3935(8) -0.0493(6) 0.5298(3) 0.074(2) Uani 0.50 1 d P . .
O53 O 0.3187(6) 0.1021(4) 0.5112(3) 0.0439(14) Uani 0.50 1 d PD . .
N61 N 0.0000 0.0000 0.0000 0.105(3) Uani 1 2 d S . .
O61 O 0.1296(9) 0.0601(8) 0.0330(4) 0.074(2) Uani 0.50 1 d P . .
O62 O -0.037(2) -0.1059(10) -0.0010(6) 0.129(5) Uani 0.50 1 d P . .
O63 O -0.0764(13) 0.0849(14) -0.0123(6) 0.159(8) Uani 0.50 1 d P . .
O1 O 0.6621(2) 0.4796(2) 0.46744(10) 0.0285(5) Uani 1 1 d . . .
O2 O 0.3739(3) 0.3366(3) 0.46748(12) 0.0459(7) Uani 1 1 d . . .
O3 O 0.8925(6) 0.6978(4) 0.0444(2) 0.0685(14) Uani 0.70 1 d P . .
O4 O 1.0163(14) 0.6624(13) 0.0301(4) 0.075(4) Uani 0.30 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'
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
C1 Fe1 C2 89.75(12) . . ?
C1 Fe1 C5 87.42(15) . . ?
C2 Fe1 C5 91.99(13) . . ?
C1 Fe1 C3 176.58(14) . . ?
C2 Fe1 C3 90.05(13) . . ?
C5 Fe1 C3 89.18(15) . . ?
C1 Fe1 C6 91.68(13) . . ?
C2 Fe1 C6 88.03(12) . . ?
C5 Fe1 C6 179.09(14) . . ?
C3 Fe1 C6 91.72(14) . . ?
C1 Fe1 C4 89.33(13) . . ?
C2 Fe1 C4 178.43(12) . . ?
C5 Fe1 C4 89.25(13) . . ?
C3 Fe1 C4 90.94(13) . . ?
C6 Fe1 C4 90.72(12) . . ?
N23 Cu1 N11 176.65(11) . . ?
N23 Cu1 N21 80.79(11) . . ?
N11 Cu1 N21 97.77(11) . . ?
N23 Cu1 N1 91.90(11) . . ?
N11 Cu1 N1 91.38(11) . . ?
N21 Cu1 N1 126.81(14) . . ?
N23 Cu1 N13 98.04(10) . . ?
N11 Cu1 N13 79.88(10) . . ?
N21 Cu1 N13 117.08(12) . . ?
N1 Cu1 N13 116.11(12) . . ?
N31 Cu2 N41 175.95(11) . . ?
N31 Cu2 N43 98.20(10) . . ?
N41 Cu2 N43 81.42(10) . . ?
N31 Cu2 N33 81.50(10) . . ?
N41 Cu2 N33 101.17(10) . . ?
N43 Cu2 N33 144.49(10) . . ?
N31 Cu2 N2 89.05(10) . . ?
N41 Cu2 N2 87.36(10) . . ?
N43 Cu2 N2 111.84(10) . . ?
N33 Cu2 N2 103.67(10) . . ?
N1 C1 Fe1 176.3(3) . . ?
C1 N1 Cu1 161.9(3) . . ?
N2 C2 Fe1 177.7(3) . . ?
C2 N2 Cu2 137.2(2) . . ?
N3 C3 Fe1 178.5(3) . . ?
N4 C4 Fe1 178.8(3) . . ?
N5 C5 Fe1 178.6(4) . . ?
N6 C6 Fe1 179.5(3) . . ?
C14 N11 C11 119.1(3) . . ?
C14 N11 Cu1 116.4(2) . . ?
C11 N11 Cu1 124.1(2) . . ?
C12 C11 N11 114.5(3) . . ?
C13 C12 C11 124.4(4) . . ?
C12 C13 N12 112.1(3) . . ?
C14 N12 C13 121.2(3) . . ?
N11 C14 N12 125.4(3) . . ?
N11 C14 C15 115.4(2) . . ?
N12 C14 C15 119.2(3) . . ?
N13 C15 N14 126.0(3) . . ?
N13 C15 C14 114.1(2) . . ?
N14 C15 C14 119.8(2) . . ?
C15 N13 C16 118.5(2) . . ?
C15 N13 Cu1 114.03(19) . . ?
C16 N13 Cu1 127.24(19) . . ?
N13 C16 C17 111.9(2) . . ?
C16 C17 C18 108.8(3) . . ?
N14 C18 C17 109.1(2) . . ?
C15 N14 C18 120.3(2) . . ?
C24 N21 C21 118.2(3) . . ?
C24 N21 Cu1 113.3(2) . . ?
C21 N21 Cu1 128.1(2) . . ?
N21 C21 C22 112.2(3) . . ?
C23 C22 C21 110.6(5) . . ?
N22 C23 C22 108.5(4) . . ?
C24 N22 C23 121.5(4) . . ?
N21 C24 N22 125.9(3) . . ?
N21 C24 C25 114.9(3) . . ?
N22 C24 C25 119.2(3) . . ?
N23 C25 N24 125.4(3) . . ?
N23 C25 C24 115.0(3) . . ?
N24 C25 C24 119.6(3) . . ?
C25 N23 C26 119.0(3) . . ?
C25 N23 Cu1 115.8(2) . . ?
C26 N23 Cu1 125.1(2) . . ?
N23 C26 C27 111.7(3) . . ?
C28 C27 C26 109.4(3) . . ?
N24 C28 C27 109.2(3) . . ?
C25 N24 C28 120.4(3) . . ?
C34 N31 C31 118.7(2) . . ?
C34 N31 Cu2 114.62(19) . . ?
C31 N31 Cu2 125.03(19) . . ?
N31 C31 C32 111.0(2) . . ?
C33 C32 C31 108.4(3) . . ?
N32 C33 C32 108.1(3) . . ?
C34 N32 C33 120.3(3) . . ?
N31 C34 N32 125.3(3) . . ?
N31 C34 C35 115.5(2) . . ?
N32 C34 C35 119.0(3) . . ?
N33 C35 N34 126.5(3) . . ?
N33 C35 C34 114.2(2) . . ?
N34 C35 C34 119.2(3) . . ?
C35 N33 C36 118.7(2) . . ?
C35 N33 Cu2 113.96(19) . . ?
C36 N33 Cu2 127.29(19) . . ?
N33 C36 C37 112.5(2) . . ?
C38 C37 C36 110.1(3) . . ?
N34 C38 C37 109.4(3) . . ?
C35 N34 C38 120.3(3) . . ?
C44 N41 C41 117.6(2) . . ?
C44 N41 Cu2 114.2(2) . . ?
C41 N41 Cu2 125.63(19) . . ?
N41 C41 C42 111.6(3) . . ?
C43 C42 C41 108.6(3) . . ?
N42 C43 C42 108.7(3) . . ?
C44 N42 C43 121.1(3) . . ?
N41 C44 N42 126.2(3) . . ?
N41 C44 C45 114.7(3) . . ?
N42 C44 C45 119.0(3) . . ?
N43 C45 N44 126.5(3) . . ?
N43 C45 C44 114.5(3) . . ?
N44 C45 C44 119.0(3) . . ?
C45 N43 C46 117.8(2) . . ?
C45 N43 Cu2 113.72(19) . . ?
C46 N43 Cu2 128.11(19) . . ?
N43 C46 C47 112.0(3) . . ?
N44 C48 C47 109.4(3) . . ?
C48 C47 C46 109.3(3) . . ?
C45 N44 C48 120.6(3) . . ?
O53 N51 O51 112.9(7) . . ?
O53 N51 O52 123.3(7) . . ?
O51 N51 O52 123.4(7) . . ?
N51 O51 O52 122.6(7) . 2_656 ?
N51 O52 O51 114.0(8) . 2_656 ?
O62 N61 O62 180(3) 2 . ?
O62 N61 O61 63.3(9) 2 . ?
O62 N61 O61 116.7(9) . . ?
O62 N61 O61 116.7(9) 2 2 ?
O62 N61 O61 63.3(9) . 2 ?
O61 N61 O61 180.0(13) . 2 ?
O62 N61 O63 48.0(9) 2 . ?
O62 N61 O63 132.0(9) . . ?
O61 N61 O63 108.5(6) . . ?
O61 N61 O63 71.5(6) 2 . ?
O62 N61 O63 132.0(9) 2 2 ?
O62 N61 O63 48.0(9) . 2 ?
O61 N61 O63 71.5(6) . 2 ?
O61 N61 O63 108.5(6) 2 2 ?
O63 N61 O63 180.0(10) . 2 ?
O62 O61 N61 50.2(6) 2 . ?
O62 O61 O63 103.9(8) 2 2 ?
N61 O61 O63 55.2(5) . 2 ?
O63 O62 N61 78.8(13) 2 . ?
O63 O62 O61 139.6(15) 2 2 ?
N61 O62 O61 66.5(9) . 2 ?
O62 O63 N61 53.3(10) 2 . ?
O62 O63 O61 104.2(17) 2 2 ?
N61 O63 O61 53.3(7) . 2 ?
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
Fe1 C1 1.927(3) . ?
Fe1 C2 1.929(3) . ?
Fe1 C5 1.931(3) . ?
Fe1 C3 1.935(3) . ?
Fe1 C6 1.939(3) . ?
Fe1 C4 1.940(3) . ?
Cu1 N23 1.965(2) . ?
Cu1 N11 1.975(3) . ?
Cu1 N21 2.037(3) . ?
Cu1 N1 2.049(3) . ?
Cu1 N13 2.060(2) . ?
Cu2 N31 1.975(2) . ?
Cu2 N41 1.978(2) . ?
Cu2 N43 2.008(2) . ?
Cu2 N33 2.014(2) . ?
Cu2 N2 2.241(3) . ?
C1 N1 1.149(4) . ?
C2 N2 1.153(4) . ?
C3 N3 1.153(4) . ?
C4 N4 1.153(4) . ?
C5 N5 1.162(5) . ?
C6 N6 1.157(4) . ?
N11 C14 1.288(4) . ?
N11 C11 1.469(4) . ?
C11 C12 1.424(6) . ?
C12 C13 1.385(6) . ?
C13 N12 1.460(4) . ?
N12 C14 1.339(4) . ?
C14 C15 1.508(4) . ?
C15 N13 1.294(4) . ?
C15 N14 1.341(4) . ?
N13 C16 1.464(4) . ?
C16 C17 1.518(4) . ?
C17 C18 1.526(4) . ?
C18 N14 1.468(4) . ?
N21 C24 1.291(4) . ?
N21 C21 1.465(5) . ?
C21 C22 1.516(6) . ?
C22 C23 1.507(8) . ?
C23 N22 1.467(6) . ?
N22 C24 1.336(5) . ?
C24 C25 1.506(5) . ?
C25 N23 1.288(4) . ?
C25 N24 1.333(4) . ?
N23 C26 1.470(4) . ?
C26 C27 1.514(5) . ?
C27 C28 1.495(6) . ?
C28 N24 1.457(5) . ?
N31 C34 1.292(4) . ?
N31 C31 1.471(4) . ?
C31 C32 1.518(4) . ?
C32 C33 1.511(5) . ?
C33 N32 1.464(4) . ?
N32 C34 1.343(4) . ?
C34 C35 1.514(4) . ?
C35 N33 1.296(4) . ?
C35 N34 1.331(4) . ?
N33 C36 1.476(4) . ?
C36 C37 1.518(4) . ?
C37 C38 1.517(5) . ?
C38 N34 1.467(4) . ?
N41 C44 1.290(4) . ?
N41 C41 1.465(4) . ?
C41 C42 1.524(4) . ?
C42 C43 1.515(5) . ?
C43 N42 1.464(4) . ?
N42 C44 1.333(4) . ?
C44 C45 1.514(4) . ?
C45 N43 1.291(4) . ?
C45 N44 1.338(4) . ?
N43 C46 1.470(4) . ?
C46 C47 1.526(4) . ?
C48 N44 1.466(4) . ?
C48 C47 1.510(5) . ?
N51 O53 1.171(3) . ?
N51 O51 1.198(9) . ?
N51 O52 1.232(9) . ?
O51 O52 1.457(11) 2_656 ?
O52 O51 1.457(11) 2_656 ?
N61 O62 1.156(11) 2 ?
N61 O62 1.156(11) . ?
N61 O61 1.381(8) . ?
N61 O61 1.381(8) 2 ?
N61 O63 1.415(17) . ?
N61 O63 1.415(17) 2 ?
O61 O62 1.344(19) 2 ?
O61 O63 1.633(19) 2 ?
O62 O63 1.072(18) 2 ?
O62 O61 1.344(19) 2 ?
O63 O62 1.072(18) 2 ?
O63 O61 1.633(19) 2 ?
O3 O4 1.483(15) . ?
