#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/13/7201338.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_7201338
loop_
_publ_author_name
'Beves, Jonathon E.'
'Constable, Edwin C.'
'Decurtins, Silvio'
'Dunphy, Emma L.'
'Housecroft, Catherine E.'
'Keene, Tony D.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Zampese, Jennifer A.'
_publ_section_title
;
 Structural diversity in the reactions of
 4′-(pyridyl)-2,2′:6′,2″-terpyridine
 ligands and
 bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(II)
 with copper(II) salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2406
_journal_paper_doi               10.1039/b909639f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C80 H60 Cl8 Cu3 Fe2 N16 O2, 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C80 H68 Cl10 Cu3 Fe2 N16 O6'
_chemical_formula_weight         2006.35
_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                108.38(3)
_cell_angle_beta                 105.60(3)
_cell_angle_gamma                96.33(3)
_cell_formula_units_Z            1
_cell_length_a                   11.894(2)
_cell_length_b                   13.086(3)
_cell_length_c                   14.509(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2016.6(10)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'w\ 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  0.1837
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35690
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0935P)²+4.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                5662
_reflns_number_total             7142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909639f.txt
_cod_data_source_block           jb666
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201338
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 -0.34424(8) 0.23214(7) -0.13354(6) 0.0300(2) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0345(3) Uani 1 2 d S . .
Cu2 Cu -1.12933(8) -0.08857(7) -0.81470(7) 0.0450(3) Uani 1 1 d . . .
Cl1 Cl -1.2230(2) 0.05006(16) -0.79358(17) 0.0675(6) Uani 1 1 d . . .
Cl2 Cl -1.18925(17) -0.26009(15) -0.82282(16) 0.0572(5) Uani 1 1 d . . .
Cl3 Cl -1.1156(2) -0.1195(2) -0.97001(17) 0.0757(7) Uani 1 1 d . . .
Cl4 Cl 0.53410(15) 0.65073(12) 0.45441(12) 0.0393(4) Uani 1 1 d . . .
N1 N -0.4064(4) 0.1999(4) -0.0298(4) 0.0315(11) Uani 1 1 d . . .
N2 N -0.2025(4) 0.2843(4) -0.0220(4) 0.0317(11) Uani 1 1 d . . .
N3 N -0.2380(5) 0.2879(4) -0.1991(4) 0.0335(11) Uani 1 1 d . . .
N4 N 0.3432(5) 0.4397(4) 0.3836(4) 0.0319(11) Uani 1 1 d . . .
C1 C -0.5202(6) 0.1563(5) -0.0413(5) 0.0376(14) Uani 1 1 d . . .
H1A H -0.5785 0.1339 -0.1072 0.045 Uiso 1 1 calc R . .
C2 C -0.5556(6) 0.1430(6) 0.0378(6) 0.0439(16) Uani 1 1 d . . .
H2A H -0.6355 0.1088 0.0256 0.053 Uiso 1 1 calc R . .
C3 C -0.4728(6) 0.1804(6) 0.1356(6) 0.0445(16) Uani 1 1 d . . .
H3A H -0.4962 0.1761 0.1922 0.053 Uiso 1 1 calc R . .
C4 C -0.3559(6) 0.2237(5) 0.1492(5) 0.0379(14) Uani 1 1 d . . .
H4A H -0.2973 0.2483 0.2151 0.045 Uiso 1 1 calc R . .
C5 C -0.3246(5) 0.2311(5) 0.0656(5) 0.0327(13) Uani 1 1 d . . .
C6 C -0.2031(5) 0.2738(5) 0.0694(5) 0.0304(12) Uani 1 1 d . . .
C7 C -0.0966(6) 0.2993(5) 0.1485(5) 0.0349(13) Uani 1 1 d . . .
H7A H -0.0969 0.2909 0.2112 0.042 Uiso 1 1 calc R . .
C8 C 0.0103(6) 0.3370(5) 0.1368(5) 0.0369(14) Uani 1 1 d . . .
C9 C 0.0078(5) 0.3497(5) 0.0421(5) 0.0313(13) Uani 1 1 d . . .
H9A H 0.0795 0.3766 0.0323 0.038 Uiso 1 1 calc R . .
C10 C -0.1003(6) 0.3223(5) -0.0349(5) 0.0335(13) Uani 1 1 d . . .
C11 C -0.1218(5) 0.3286(5) -0.1383(5) 0.0313(13) Uani 1 1 d . . .
C12 C -0.0378(6) 0.3757(5) -0.1706(5) 0.0386(14) Uani 1 1 d . . .
H12A H 0.0420 0.4057 -0.1258 0.046 Uiso 1 1 calc R . .
C13 C -0.0697(7) 0.3796(6) -0.2687(6) 0.0428(15) Uani 1 1 d . . .
H13A H -0.0125 0.4098 -0.2930 0.051 Uiso 1 1 calc R . .
C14 C -0.1885(6) 0.3376(5) -0.3299(5) 0.0391(15) Uani 1 1 d . . .
H14A H -0.2142 0.3399 -0.3970 0.047 Uiso 1 1 calc R . .
C15 C -0.2680(6) 0.2930(5) -0.2932(5) 0.0367(14) Uani 1 1 d . . .
H15A H -0.3486 0.2642 -0.3365 0.044 Uiso 1 1 calc R . .
C16 C 0.1253(5) 0.3667(5) 0.2204(5) 0.0332(13) Uani 1 1 d . . .
C17 C 0.1297(6) 0.3883(5) 0.3225(5) 0.0382(14) Uani 1 1 d . . .
H17A H 0.0577 0.3794 0.3384 0.046 Uiso 1 1 calc R . .
C18 C 0.2379(6) 0.4223(5) 0.3997(5) 0.0361(14) Uani 1 1 d . . .
H18A H 0.2381 0.4341 0.4678 0.043 Uiso 1 1 calc R . .
C19 C 0.3391(6) 0.4167(5) 0.2848(5) 0.0372(14) Uani 1 1 d . . .
H19A H 0.4125 0.4278 0.2714 0.045 Uiso 1 1 calc R . .
C20 C 0.2366(6) 0.3786(5) 0.2038(5) 0.0402(15) Uani 1 1 d . . .
H20A H 0.2399 0.3600 0.1360 0.048 Uiso 1 1 calc R . .
N5 N -0.4075(4) 0.3683(4) -0.1156(4) 0.0325(11) Uani 1 1 d . . .
N6 N -0.4836(5) 0.1775(4) -0.2466(4) 0.0333(11) Uani 1 1 d . . .
N7 N -0.3236(5) 0.0794(4) -0.1919(4) 0.0358(12) Uani 1 1 d . . .
N8 N -1.0061(5) -0.0276(5) -0.6753(4) 0.0421(13) Uani 1 1 d . . .
C21 C -0.3544(6) 0.4698(5) -0.0464(5) 0.0357(14) Uani 1 1 d . . .
H21A H -0.2808 0.4791 0.0049 0.043 Uiso 1 1 calc R . .
C22 C -0.4025(6) 0.5615(5) -0.0466(5) 0.0388(14) Uani 1 1 d . . .
H22A H -0.3620 0.6322 0.0031 0.047 Uiso 1 1 calc R . .
C23 C -0.5099(6) 0.5488(5) -0.1200(6) 0.0426(16) Uani 1 1 d . . .
H23A H -0.5449 0.6104 -0.1212 0.051 Uiso 1 1 calc R . .
C24 C -0.5657(6) 0.4452(5) -0.1917(5) 0.0380(14) Uani 1 1 d . . .
H24A H -0.6398 0.4348 -0.2427 0.046 Uiso 1 1 calc R . .
C25 C -0.5132(6) 0.3563(5) -0.1893(5) 0.0365(14) Uani 1 1 d . . .
C26 C -0.5589(6) 0.2444(5) -0.2634(5) 0.0323(13) Uani 1 1 d . . .
C27 C -0.6647(6) 0.2061(5) -0.3456(5) 0.0362(14) Uani 1 1 d . . .
H27A H -0.7188 0.2530 -0.3548 0.043 Uiso 1 1 calc R . .
C28 C -0.6903(6) 0.0978(5) -0.4141(5) 0.0366(14) Uani 1 1 d . . .
C29 C -0.6091(6) 0.0309(5) -0.3962(5) 0.0354(14) Uani 1 1 d . . .
H29A H -0.6246 -0.0431 -0.4422 0.043 Uiso 1 1 calc R . .
C30 C -0.5070(6) 0.0718(5) -0.3124(5) 0.0345(13) Uani 1 1 d . . .
C31 C -0.4123(6) 0.0155(5) -0.2797(5) 0.0372(14) Uani 1 1 d . . .
C32 C -0.4102(6) -0.0930(5) -0.3330(5) 0.0392(15) Uani 1 1 d . . .
H32A H -0.4724 -0.1363 -0.3948 0.047 Uiso 1 1 calc R . .
C33 C -0.3155(7) -0.1363(5) -0.2940(6) 0.0466(17) Uani 1 1 d . . .
H33A H -0.3117 -0.2100 -0.3290 0.056 Uiso 1 1 calc R . .
C34 C -0.2274(7) -0.0725(6) -0.2048(6) 0.0471(17) Uani 1 1 d . . .
H34A H -0.1625 -0.1019 -0.1772 0.057 Uiso 1 1 calc R . .
C35 C -0.2329(6) 0.0357(5) -0.1544(5) 0.0382(14) Uani 1 1 d . . .
H35A H -0.1713 0.0794 -0.0923 0.046 Uiso 1 1 calc R . .
C36 C -0.8007(6) 0.0549(5) -0.5021(5) 0.0393(15) Uani 1 1 d . . .
C37 C -0.8550(7) -0.0555(6) -0.5453(6) 0.054(2) Uani 1 1 d . . .
H37A H -0.8220 -0.1056 -0.5163 0.065 Uiso 1 1 calc R . .
C38 C -0.9555(7) -0.0936(6) -0.6290(6) 0.054(2) Uani 1 1 d . . .
H38A H -0.9915 -0.1699 -0.6559 0.064 Uiso 1 1 calc R . .
C39 C -0.9564(7) 0.0801(6) -0.6305(6) 0.0464(17) Uani 1 1 d . . .
H39A H -0.9934 0.1286 -0.6595 0.056 Uiso 1 1 calc R . .
C40 C -0.8557(7) 0.1261(6) -0.5456(6) 0.0476(18) Uani 1 1 d . . .
H40A H -0.8243 0.2034 -0.5174 0.057 Uiso 1 1 calc R . .
Cl5 Cl 0.16517(18) 0.4883(2) -0.35298(17) 0.0604(5) Uani 1 1 d . . .
O2 O -0.2809(5) 0.2101(4) -0.5984(4) 0.0531(13) Uani 1 1 d D . .
H2B H -0.212(5) 0.256(6) -0.575(7) 0.064 Uiso 1 1 d D . .
H2C H -0.286(8) 0.150(5) -0.649(5) 0.064 Uiso 1 1 d D . .
O3 O -0.0687(6) 0.3506(6) -0.5423(6) 0.0710(17) Uani 1 1 d D . .
H3B H -0.004(6) 0.334(9) -0.510(8) 0.085 Uiso 1 1 d D . .
H3C H -0.033(9) 0.418(4) -0.505(7) 0.085 Uiso 1 1 d D . .
O1 O 0.5988(5) 0.3907(4) 0.3774(4) 0.0457(11) Uani 1 1 d D . .
H1B H 0.657(6) 0.433(6) 0.373(7) 0.055 Uiso 1 1 d D . .
H1C H 0.611(7) 0.329(5) 0.384(7) 0.055 Uiso 1 1 d D . .
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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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'
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
N6 Fe1 N2 178.5(2) . . ?
N6 Fe1 N5 81.0(2) . . ?
N2 Fe1 N5 100.3(2) . . ?
N6 Fe1 N3 98.2(2) . . ?
N2 Fe1 N3 81.1(2) . . ?
N5 Fe1 N3 88.4(2) . . ?
N6 Fe1 N1 99.6(2) . . ?
N2 Fe1 N1 81.2(2) . . ?
N5 Fe1 N1 92.2(2) . . ?
N3 Fe1 N1 162.2(2) . . ?
N6 Fe1 N7 81.1(2) . . ?
N2 Fe1 N7 97.6(2) . . ?
N5 Fe1 N7 162.0(2) . . ?
N3 Fe1 N7 92.0(2) . . ?
N1 Fe1 N7 92.9(2) . . ?
N4 Cu1 N4 180.000(1) . 2_666 ?
N4 Cu1 Cl4 89.79(15) . 2_666 ?
N4 Cu1 Cl4 90.21(15) 2_666 2_666 ?
N4 Cu1 Cl4 90.21(15) . . ?
N4 Cu1 Cl4 89.79(15) 2_666 . ?
Cl4 Cu1 Cl4 180.00(3) 2_666 . ?
N8 Cu2 Cl3 132.0(2) . . ?
N8 Cu2 Cl1 96.61(17) . . ?
Cl3 Cu2 Cl1 102.35(11) . . ?
N8 Cu2 Cl2 99.70(19) . . ?
Cl3 Cu2 Cl2 101.32(11) . . ?
Cl1 Cu2 Cl2 129.36(10) . . ?
C1 N1 C5 117.0(6) . . ?
C1 N1 Fe1 127.8(4) . . ?
C5 N1 Fe1 115.0(4) . . ?
C10 N2 C6 121.1(5) . . ?
C10 N2 Fe1 119.6(4) . . ?
C6 N2 Fe1 119.0(4) . . ?
C15 N3 C11 117.7(6) . . ?
C15 N3 Fe1 127.7(5) . . ?
C11 N3 Fe1 114.6(4) . . ?
C18 N4 C19 116.4(5) . . ?
C18 N4 Cu1 122.3(4) . . ?
C19 N4 Cu1 121.3(4) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.1(6) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 112.9(5) . . ?
C4 C5 C6 124.8(6) . . ?
N2 C6 C7 119.8(6) . . ?
N2 C6 C5 111.4(5) . . ?
C7 C6 C5 128.8(6) . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 C16 121.7(6) . . ?
C9 C8 C16 119.7(6) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
N2 C10 C9 121.1(6) . . ?
N2 C10 C11 111.6(5) . . ?
C9 C10 C11 127.3(6) . . ?
N3 C11 C12 121.7(6) . . ?
N3 C11 C10 112.8(5) . . ?
C12 C11 C10 125.4(6) . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 117.6(7) . . ?
C12 C13 H13A 121.2 . . ?
C14 C13 H13A 121.2 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
N3 C15 C14 123.3(6) . . ?
N3 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C17 C16 C20 115.8(6) . . ?
C17 C16 C8 121.4(6) . . ?
C20 C16 C8 122.8(6) . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
N4 C18 C17 123.3(6) . . ?
N4 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
N4 C19 C20 124.0(6) . . ?
N4 C19 H19A 118.0 . . ?
C20 C19 H19A 118.0 . . ?
C19 C20 C16 120.0(6) . . ?
C19 C20 H20A 120.0 . . ?
C16 C20 H20A 120.0 . . ?
C21 N5 C25 118.0(5) . . ?
C21 N5 Fe1 127.6(4) . . ?
C25 N5 Fe1 114.1(4) . . ?
C26 N6 C30 120.5(5) . . ?
C26 N6 Fe1 119.6(4) . . ?
C30 N6 Fe1 119.9(4) . . ?
C35 N7 C31 119.0(5) . . ?
C35 N7 Fe1 127.0(5) . . ?
C31 N7 Fe1 114.1(4) . . ?
C39 N8 C38 116.2(6) . . ?
C39 N8 Cu2 121.2(5) . . ?
C38 N8 Cu2 121.9(5) . . ?
N5 C21 C22 122.7(6) . . ?
N5 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C22 118.9(6) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N5 C25 C24 121.4(6) . . ?
N5 C25 C26 113.2(5) . . ?
C24 C25 C26 125.3(6) . . ?
N6 C26 C27 121.2(6) . . ?
N6 C26 C25 112.0(5) . . ?
C27 C26 C25 126.7(6) . . ?
C26 C27 C28 119.1(6) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 C36 120.6(6) . . ?
C29 C28 C36 120.9(6) . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
N6 C30 C29 120.4(6) . . ?
N6 C30 C31 110.9(5) . . ?
C29 C30 C31 128.7(6) . . ?
N7 C31 C32 121.8(6) . . ?
N7 C31 C30 114.0(5) . . ?
C32 C31 C30 124.2(6) . . ?
C33 C32 C31 118.5(6) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
N7 C35 C34 121.2(6) . . ?
N7 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C40 117.3(6) . . ?
C37 C36 C28 122.1(6) . . ?
C40 C36 C28 120.6(6) . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
N8 C38 C37 122.8(7) . . ?
N8 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N8 C39 C40 125.0(7) . . ?
N8 C39 H39A 117.5 . . ?
C40 C39 H39A 117.5 . . ?
C39 C40 C36 117.8(6) . . ?
C39 C40 H40A 121.1 . . ?
C36 C40 H40A 121.1 . . ?
H2B O2 H2C 114(9) . . ?
H3B O3 H3C 85(10) . . ?
H1B O1 H1C 118(8) . . ?
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 N6 1.867(5) . ?
Fe1 N2 1.874(5) . ?
Fe1 N5 1.979(5) . ?
Fe1 N3 1.979(6) . ?
Fe1 N1 1.979(5) . ?
Fe1 N7 1.982(5) . ?
Cu1 N4 2.023(5) . ?
Cu1 N4 2.023(5) 2_666 ?
Cu1 Cl4 2.2985(16) 2_666 ?
Cu1 Cl4 2.2985(16) . ?
Cu2 N8 2.001(5) . ?
Cu2 Cl3 2.215(3) . ?
Cu2 Cl1 2.215(2) . ?
Cu2 Cl2 2.235(2) . ?
N1 C1 1.354(8) . ?
N1 C5 1.364(8) . ?
N2 C10 1.344(8) . ?
N2 C6 1.377(8) . ?
N3 C15 1.340(8) . ?
N3 C11 1.363(8) . ?
N4 C18 1.342(9) . ?
N4 C19 1.355(8) . ?
C1 C2 1.375(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.471(9) . ?
C6 C7 1.384(9) . ?
C7 C8 1.386(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.428(9) . ?
C8 C16 1.478(9) . ?
C9 C10 1.380(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.483(9) . ?
C11 C12 1.376(9) . ?
C12 C13 1.389(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.364(10) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(9) . ?
C16 C20 1.408(10) . ?
C17 C18 1.376(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.357(9) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
N5 C21 1.344(8) . ?
N5 C25 1.370(8) . ?
N6 C26 1.348(8) . ?
N6 C30 1.357(8) . ?
N7 C35 1.343(8) . ?
N7 C31 1.358(8) . ?
N8 C39 1.338(9) . ?
N8 C38 1.351(10) . ?
C21 C22 1.386(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.379(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.453(9) . ?
C26 C27 1.390(9) . ?
C27 C28 1.394(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.401(9) . ?
C28 C36 1.467(9) . ?
C29 C30 1.376(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.467(9) . ?
C31 C32 1.393(9) . ?
C32 C33 1.382(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.391(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.379(10) . ?
C36 C40 1.407(10) . ?
C37 C38 1.363(10) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.376(10) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
O2 H2B 0.87(4) . ?
O2 H2C 0.87(4) . ?
O3 H3B 0.87(4) . ?
O3 H3C 0.87(4) . ?
O1 H1B 0.87(4) . ?
O1 H1C 0.87(4) . ?
