# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_xf335

_symmetry_space_group_name_hall  '-P 2ybc'

_audit_update_record             
;
2013-10-16 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(Tetraethylammonium)
tetrakis(μ₃-salicylhydroximato-N,O,O,O',O'')-penta-copper(ii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 Cu5 N4 O12 2-, 2(C6 H16 N 1+)'
_chemical_formula_sum            'C40 H48 Cu5 N6 O12'
_chemical_formula_weight         1122.58

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5697(7)
_cell_length_b                   18.8080(13)
_cell_length_c                   11.8032(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.039(2)
_cell_angle_gamma                90.00
_cell_volume                     2031.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6382
_cell_measurement_theta_min      2.4755
_cell_measurement_theta_max      28.0785

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1142
_exptl_absorpt_coefficient_mu    2.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3069
_exptl_absorpt_correction_T_max  0.5042
_exptl_absorpt_process_details   'MULABS (Spek, 2009; Blessing, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19690
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.14
_reflns_number_total             4967
_reflns_number_gt                3944
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX V2.0 (Bruker, 2006)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    
'WinGX 1.80.05 (Farrugia, 1999); SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury 3.0 (Macrae et al., 2006); ORTEP-3  2.02 (Farrugia, 1997); Diamond 3.2g
(Brandenburg, 2011)
;
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008); Diamond 3.2g (Brandenburg, 2011); publCIF 1.9.9_c
(Westrip, 2010)
;
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     350
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.0000 0.0000 0.0000 0.01709(11) Uani 1 2 d SD . .
Cu2 Cu -0.22971(4) 0.110064(19) 0.06100(3) 0.01571(9) Uani 0.8646(8) 1 d PD . 1
Cu3 Cu 0.24865(3) 0.050933(19) 0.23715(3) 0.01618(9) Uani 0.8646(8) 1 d PD . 1
O1 O -0.0326(2) 0.08260(11) 0.08083(17) 0.0188(4) Uani 0.8646(8) 1 d PD . 1
O2 O -0.1325(2) 0.16102(11) 0.20822(18) 0.0194(4) Uani 0.8646(8) 1 d PD . 1
O3 O 0.3103(2) 0.09617(11) 0.38755(17) 0.0196(4) Uani 0.8646(8) 1 d PD . 1
N1 N 0.0644(3) 0.09901(13) 0.1927(2) 0.0159(6) Uani 0.8646(8) 1 d PD . 1
C1 C 0.0012(3) 0.14081(15) 0.2528(2) 0.0160(5) Uani 0.8646(8) 1 d PD . 1
C2 C 0.0857(4) 0.16223(18) 0.3738(2) 0.0159(5) Uani 0.8646(8) 1 d PD . 1
C3 C 0.2247(4) 0.13526(15) 0.4353(3) 0.0172(6) Uani 0.8646(8) 1 d PD . 1
C4 C 0.2790(3) 0.14966(17) 0.5567(3) 0.0203(6) Uani 0.8646(8) 1 d PD . 1
H4 H 0.3694 0.1292 0.6006 0.024 Uiso 0.8646(8) 1 calc PR . 1
C5 C 0.2046(4) 0.19305(19) 0.6149(3) 0.0230(8) Uani 0.8646(8) 1 d PD . 1
H5 H 0.2430 0.2010 0.6977 0.028 Uiso 0.8646(8) 1 calc PR . 1
C6 C 0.0741(4) 0.22477(19) 0.5518(3) 0.0246(8) Uani 0.8646(8) 1 d PD . 1
H6 H 0.0259 0.2571 0.5896 0.030 Uiso 0.8646(8) 1 calc PR . 1
C7 C 0.0153(3) 0.20867(18) 0.4334(3) 0.0212(6) Uani 0.8646(8) 1 d PD . 1
H7 H -0.0752 0.2295 0.3906 0.025 Uiso 0.8646(8) 1 calc PR . 1
O4 O 0.1767(2) -0.02048(11) 0.11986(17) 0.0192(4) Uani 0.8646(8) 1 d PD . 1
O5 O 0.4338(2) 0.00958(11) 0.23558(18) 0.0191(4) Uani 0.8646(8) 1 d PD . 1
O6 O 0.4204(2) -0.14192(12) -0.04214(19) 0.0232(5) Uani 0.8646(8) 1 d PD . 1
N2 N 0.2876(3) -0.0533(3) 0.0810(3) 0.0171(6) Uani 0.8646(8) 1 d PD . 1
C8 C 0.4171(3) -0.03405(15) 0.1468(2) 0.0164(5) Uani 0.8646(8) 1 d PD . 1
C9 C 0.5478(3) -0.06285(17) 0.1200(3) 0.0155(5) Uani 0.8646(8) 1 d PD . 1
C10 C 0.5418(3) -0.11445(17) 0.0312(3) 0.0179(6) Uani 0.8646(8) 1 d PD . 1
C11 C 0.6758(4) -0.13939(17) 0.0195(3) 0.0240(7) Uani 0.8646(8) 1 d P . 1
H11 H 0.6747 -0.1745 -0.0386 0.029 Uiso 0.8646(8) 1 calc PR . 1
C12 C 0.8091(3) -0.11421(19) 0.0901(3) 0.0231(7) Uani 0.8646(8) 1 d P . 1
H12 H 0.8974 -0.1329 0.0810 0.028 Uiso 0.8646(8) 1 calc PR . 1
C13 C 0.8144(3) -0.06147(18) 0.1747(3) 0.0215(7) Uani 0.8646(8) 1 d P . 1
H13 H 0.9053 -0.0430 0.2218 0.026 Uiso 0.8646(8) 1 calc PR . 1
C14 C 0.6847(4) -0.03690(16) 0.1881(3) 0.0200(6) Uani 0.8646(8) 1 d P . 1
H14 H 0.6876 -0.0011 0.2454 0.024 Uiso 0.8646(8) 1 calc PR . 1
Cu2B Cu -0.1111(2) 0.12199(13) 0.1493(2) 0.0191(6) Uani 0.1354(8) 1 d PD . 2
Cu3B Cu 0.3256(2) 0.00792(13) 0.1884(2) 0.0200(6) Uani 0.1354(8) 1 d PD . 2
O1B O 0.1330(10) -0.0754(6) -0.0004(8) 0.0188(4) Uani 0.1354(8) 1 d PD . 2
N1B N 0.2809(13) -0.059(2) 0.059(3) 0.0159(6) Uani 0.1354(8) 1 d PD . 2
C1B C 0.3705(11) -0.0946(8) 0.0126(12) 0.0160(5) Uani 0.1354(8) 1 d PD . 2
O2B O 0.3237(9) -0.1355(7) -0.0775(9) 0.0194(4) Uani 0.1354(8) 1 d PD . 2
O3B O 0.5267(9) -0.0104(7) 0.2319(10) 0.0196(4) Uani 0.1354(8) 1 d PD . 2
C2B C 0.5300(10) -0.0879(8) 0.0698(12) 0.0159(5) Uani 0.1354(8) 1 d PGD . 2
C3B C 0.5980(15) -0.0451(7) 0.1661(12) 0.0172(6) Uani 0.1354(8) 1 d PGD . 2
C4B C 0.7497(15) -0.0414(8) 0.2062(11) 0.0203(6) Uani 0.1354(8) 1 d PGD . 2
H4B H 0.7962 -0.0121 0.2721 0.024 Uiso 0.1354(8) 1 calc PR . 2
C5B C 0.8332(10) -0.0805(10) 0.1501(15) 0.0230(8) Uani 0.1354(8) 1 d PGD . 2
H5B H 0.9369 -0.0780 0.1775 0.028 Uiso 0.1354(8) 1 calc PR . 2
C6B C 0.7652(17) -0.1234(9) 0.0538(14) 0.0246(8) Uani 0.1354(8) 1 d PGD . 2
H6B H 0.8223 -0.1501 0.0154 0.030 Uiso 0.1354(8) 1 calc PR . 2
C7B C 0.6136(17) -0.1271(7) 0.0136(11) 0.0212(6) Uani 0.1354(8) 1 d PGD . 2
H7B H 0.5670 -0.1563 -0.0522 0.025 Uiso 0.1354(8) 1 calc PR . 2
O4B O 0.1286(8) 0.0337(6) 0.1415(8) 0.0192(4) Uani 0.1354(8) 1 d PD . 2
N2B N 0.0795(13) 0.0796(10) 0.2163(12) 0.0171(6) Uani 0.1354(8) 1 d PD . 2
C8B C 0.1884(12) 0.0949(8) 0.3089(11) 0.0164(5) Uani 0.1354(8) 1 d PD . 2
O5B O 0.3171(11) 0.0691(6) 0.3231(9) 0.0191(4) Uani 0.1354(8) 1 d PD . 2
O6B O -0.0781(13) 0.1881(6) 0.2724(9) 0.0232(5) Uani 0.1354(8) 1 d PD . 2
C9B C 0.151(2) 0.1436(7) 0.3929(13) 0.0155(5) Uani 0.1354(8) 1 d PGD . 2
C10B C 0.0320(15) 0.1889(9) 0.3751(10) 0.0179(6) Uani 0.1354(8) 1 d PGD . 2
C11B C 0.0140(14) 0.2289(8) 0.4688(18) 0.0240(7) Uani 0.1354(8) 1 d PG . 2
H11B H -0.0675 0.2599 0.4566 0.029 Uiso 0.1354(8) 1 calc PR . 2
C12B C 0.115(2) 0.2236(10) 0.5803(13) 0.0231(7) Uani 0.1354(8) 1 d PG . 2
H12B H 0.1027 0.2510 0.6443 0.028 Uiso 0.1354(8) 1 calc PR . 2
C13B C 0.2343(17) 0.1783(11) 0.5981(11) 0.0215(7) Uani 0.1354(8) 1 d PG . 2
H13B H 0.3035 0.1747 0.6743 0.026 Uiso 0.1354(8) 1 calc PR . 2
C14B C 0.2524(14) 0.1383(8) 0.5044(18) 0.0200(6) Uani 0.1354(8) 1 d PG . 2
H14B H 0.3339 0.1073 0.5166 0.024 Uiso 0.1354(8) 1 calc PR . 2
N3 N 0.6100(2) 0.12984(12) 0.46102(18) 0.0193(4) Uani 1 1 d . . .
H3N H 0.514(3) 0.1252(16) 0.458(3) 0.023 Uiso 1 1 d . . .
C15 C 0.6064(3) 0.15577(15) 0.3382(2) 0.0239(6) Uani 1 1 d . . .
H15A H 0.7070 0.1671 0.3370 0.029 Uiso 1 1 calc R . .
H15B H 0.5681 0.1175 0.2798 0.029 Uiso 1 1 calc R . .
C16 C 0.5120(4) 0.22062(16) 0.3038(3) 0.0342(7) Uani 1 1 d . . .
H16A H 0.5128 0.2365 0.2249 0.051 Uiso 1 1 calc R . .
H16B H 0.5498 0.2586 0.3615 0.051 Uiso 1 1 calc R . .
H16C H 0.4116 0.2091 0.3025 0.051 Uiso 1 1 calc R . .
C17 C 0.6743(3) 0.05598(14) 0.4850(2) 0.0215(5) Uani 1 1 d . . .
H17A H 0.6613 0.0385 0.5604 0.026 Uiso 1 1 calc R . .
H17B H 0.6192 0.0238 0.4210 0.026 Uiso 1 1 calc R . .
C18 C 0.8346(3) 0.05199(17) 0.4928(3) 0.0339(7) Uani 1 1 d . . .
H18A H 0.8685 0.0028 0.5082 0.051 Uiso 1 1 calc R . .
H18B H 0.8907 0.0826 0.5574 0.051 Uiso 1 1 calc R . .
H18C H 0.8485 0.0680 0.4178 0.051 Uiso 1 1 calc R . .
C19 C 0.6810(3) 0.18401(15) 0.5539(2) 0.0261(6) Uani 1 1 d . . .
H19A H 0.6172 0.2265 0.5428 0.031 Uiso 1 1 calc R . .
H19B H 0.7748 0.1989 0.5417 0.031 Uiso 1 1 calc R . .
C20 C 0.7103(4) 0.15803(18) 0.6802(3) 0.0373(7) Uani 1 1 d . . .
H20A H 0.7573 0.1959 0.7352 0.056 Uiso 1 1 calc R . .
H20B H 0.7747 0.1164 0.6928 0.056 Uiso 1 1 calc R . .
H20C H 0.6177 0.1449 0.6944 0.056 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
Cu1 O4B 1.871(7) 3 ?
Cu1 O4B 1.871(7) . ?
Cu1 O1 1.896(2) . ?
Cu1 O1 1.896(2) 3 ?
Cu1 O4 1.8996(19) 3 ?
Cu1 O4 1.8996(19) . ?
Cu1 O1B 1.906(8) . ?
Cu1 O1B 1.906(8) 3 ?
Cu2 O6 1.871(2) 3 ?
Cu2 O1 1.9032(19) . ?
Cu2 N2 1.926(2) 3 ?
Cu2 O2 1.964(2) . ?
Cu3 O3 1.8999(19) . ?
Cu3 O4 1.907(2) . ?
Cu3 N1 1.913(3) . ?
Cu3 O5 1.940(2) . ?
O1 N1 1.408(3) . ?
O2 C1 1.290(3) . ?
O3 C3 1.341(3) . ?
N1 C1 1.318(4) . ?
C1 C2 1.476(4) . ?
C2 C3 1.410(4) . ?
C2 C7 1.410(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O4 N2 1.415(3) . ?
O5 C8 1.303(3) . ?
O6 C10 1.333(3) . ?
O6 Cu2 1.871(2) 3 ?
N2 C8 1.306(4) . ?
N2 Cu2 1.926(2) 3 ?
C8 C9 1.480(4) . ?
C9 C14 1.408(4) . ?
C9 C10 1.417(4) . ?
C10 C11 1.410(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
Cu2B O6B 1.867(8) . ?
Cu2B O1B 1.920(8) 3 ?
Cu2B N2B 1.935(9) . ?
Cu2B O2B 1.978(8) 3 ?
Cu3B O4B 1.867(8) . ?
Cu3B O3B 1.873(8) . ?
Cu3B N1B 1.932(9) . ?
Cu3B O5B 1.982(8) . ?
O1B N1B 1.416(9) . ?
O1B Cu2B 1.920(8) 3 ?
N1B C1B 1.323(9) . ?
C1B O2B 1.282(9) . ?
C1B C2B 1.482(8) . ?
O2B Cu2B 1.978(8) 3 ?
O3B C3B 1.343(8) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
O4B N2B 1.410(10) . ?
N2B C8B 1.302(10) . ?
C8B O5B 1.289(9) . ?
C8B C9B 1.467(10) . ?
O6B C10B 1.354(9) . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
N3 C19 1.505(3) . ?
N3 C17 1.512(3) . ?
N3 C15 1.520(3) . ?
N3 H3N 0.91(3) . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.511(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.515(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O4B Cu1 O4B 180.0(7) 3 . ?
O4B Cu1 O1 124.4(3) 3 . ?
O4B Cu1 O1 55.6(3) . . ?
O4B Cu1 O1 55.6(3) 3 3 ?
O4B Cu1 O1 124.4(3) . 3 ?
O1 Cu1 O1 180.00(14) . 3 ?
O4B Cu1 O4 36.4(3) 3 3 ?
O4B Cu1 O4 143.6(3) . 3 ?
O1 Cu1 O4 88.10(8) . 3 ?
O1 Cu1 O4 91.90(8) 3 3 ?
O4B Cu1 O4 143.6(3) 3 . ?
O4B Cu1 O4 36.4(3) . . ?
O1 Cu1 O4 91.90(8) . . ?
O1 Cu1 O4 88.10(8) 3 . ?
O4 Cu1 O4 180.00(12) 3 . ?
O4B Cu1 O1B 90.6(4) 3 . ?
O4B Cu1 O1B 89.4(4) . . ?
O1 Cu1 O1B 145.0(3) . . ?
O1 Cu1 O1B 35.0(3) 3 . ?
O4 Cu1 O1B 126.8(3) 3 . ?
O4 Cu1 O1B 53.2(3) . . ?
O4B Cu1 O1B 89.4(4) 3 3 ?
O4B Cu1 O1B 90.6(4) . 3 ?
O1 Cu1 O1B 35.0(3) . 3 ?
O1 Cu1 O1B 145.0(3) 3 3 ?
O4 Cu1 O1B 53.2(3) 3 3 ?
O4 Cu1 O1B 126.8(3) . 3 ?
O1B Cu1 O1B 180.0(6) . 3 ?
O6 Cu2 O1 177.07(9) 3 . ?
O6 Cu2 N2 92.98(11) 3 3 ?
O1 Cu2 N2 88.77(10) . 3 ?
O6 Cu2 O2 98.15(8) 3 . ?
O1 Cu2 O2 80.10(8) . . ?
N2 Cu2 O2 168.87(10) 3 . ?
O3 Cu3 O4 160.23(9) . . ?
O3 Cu3 N1 93.05(9) . . ?
O4 Cu3 N1 91.52(10) . . ?
O3 Cu3 O5 98.87(8) . . ?
O4 Cu3 O5 81.20(8) . . ?
N1 Cu3 O5 163.31(10) . . ?
N1 O1 Cu1 119.43(16) . . ?
N1 O1 Cu2 114.39(16) . . ?
Cu1 O1 Cu2 117.62(10) . . ?
C1 O2 Cu2 111.92(17) . . ?
C3 O3 Cu3 125.3(2) . . ?
C1 N1 O1 110.8(2) . . ?
C1 N1 Cu3 131.8(2) . . ?
O1 N1 Cu3 117.04(17) . . ?
O2 C1 N1 120.9(3) . . ?
O2 C1 C2 120.7(3) . . ?
N1 C1 C2 118.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 124.5(3) . . ?
C7 C2 C1 116.4(3) . . ?
O3 C3 C4 116.5(3) . . ?
O3 C3 C2 125.5(3) . . ?
C4 C3 C2 117.9(2) . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.9(3) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N2 O4 Cu1 115.81(18) . . ?
N2 O4 Cu3 113.45(17) . . ?
Cu1 O4 Cu3 116.81(10) . . ?
C8 O5 Cu3 111.25(17) . . ?
C10 O6 Cu2 126.0(2) . 3 ?
C8 N2 O4 110.8(2) . . ?
C8 N2 Cu2 130.7(2) . 3 ?
O4 N2 Cu2 118.19(18) . 3 ?
O5 C8 N2 121.7(3) . . ?
O5 C8 C9 119.3(3) . . ?
N2 C8 C9 119.0(3) . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 C8 117.0(3) . . ?
C10 C9 C8 123.7(3) . . ?
O6 C10 C11 116.9(3) . . ?
O6 C10 C9 125.8(3) . . ?
C11 C10 C9 117.4(3) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C9 122.5(3) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
O6B Cu2B O1B 164.7(6) . 3 ?
O6B Cu2B N2B 91.8(5) . . ?
O1B Cu2B N2B 91.3(4) 3 . ?
O6B Cu2B O2B 99.6(5) . 3 ?
O1B Cu2B O2B 81.0(4) 3 3 ?
N2B Cu2B O2B 163.0(7) . 3 ?
O4B Cu3B O3B 175.3(6) . . ?
O4B Cu3B N1B 88.0(5) . . ?
O3B Cu3B N1B 93.9(5) . . ?
O4B Cu3B O5B 79.2(4) . . ?
O3B Cu3B O5B 99.7(4) . . ?
N1B Cu3B O5B 164.2(7) . . ?
N1B O1B Cu1 114.2(12) . . ?
N1B O1B Cu2B 112.0(8) . 3 ?
Cu1 O1B Cu2B 116.6(5) . 3 ?
C1B N1B O1B 111.3(8) . . ?
C1B N1B Cu3B 129.4(9) . . ?
O1B N1B Cu3B 119.3(8) . . ?
O2B C1B N1B 122.2(10) . . ?
O2B C1B C2B 119.4(10) . . ?
N1B C1B C2B 118.4(10) . . ?
C1B O2B Cu2B 110.1(7) . 3 ?
C3B O3B Cu3B 125.9(9) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B C1B 126.5(11) . . ?
C7B C2B C1B 113.4(11) . . ?
O3B C3B C4B 115.8(12) . . ?
O3B C3B C2B 123.9(12) . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
N2B O4B Cu3B 117.8(6) . . ?
N2B O4B Cu1 121.0(6) . . ?
Cu3B O4B Cu1 121.3(5) . . ?
C8B N2B O4B 109.3(9) . . ?
C8B N2B Cu2B 132.8(9) . . ?
O4B N2B Cu2B 116.3(7) . . ?
O5B C8B N2B 121.6(10) . . ?
O5B C8B C9B 124.0(12) . . ?
N2B C8B C9B 114.3(11) . . ?
C8B O5B Cu3B 112.1(8) . . ?
C10B O6B Cu2B 127.9(11) . . ?
C10B C9B C14B 120.0 . . ?
C10B C9B C8B 129.1(15) . . ?
C14B C9B C8B 110.8(15) . . ?
O6B C10B C9B 121.2(15) . . ?
O6B C10B C11B 118.2(16) . . ?
C9B C10B C11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
C19 N3 C17 114.4(2) . . ?
C19 N3 C15 110.9(2) . . ?
C17 N3 C15 111.6(2) . . ?
C19 N3 H3N 109.0(19) . . ?
C17 N3 H3N 105.5(19) . . ?
C15 N3 H3N 104.7(18) . . ?
C16 C15 N3 111.3(2) . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N3 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 114.0(2) . . ?
C18 C17 H17A 108.7 . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 114.4(2) . . ?
N3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4B Cu1 O1 N1 173.6(5) 3 . . . ?
O4B Cu1 O1 N1 -6.4(5) . . . . ?
O4 Cu1 O1 N1 176.3(2) 3 . . . ?
O4 Cu1 O1 N1 -3.7(2) . . . . ?
O1B Cu1 O1 N1 -8.8(7) . . . . ?
O1B Cu1 O1 N1 171.2(7) 3 . . . ?
O4B Cu1 O1 Cu2 27.5(5) 3 . . . ?
O4B Cu1 O1 Cu2 -152.5(5) . . . . ?
O4 Cu1 O1 Cu2 30.18(12) 3 . . . ?
O4 Cu1 O1 Cu2 -149.82(12) . . . . ?
O1B Cu1 O1 Cu2 -154.9(6) . . . . ?
O1B Cu1 O1 Cu2 25.1(6) 3 . . . ?
N2 Cu2 O1 N1 -167.5(3) 3 . . . ?
O2 Cu2 O1 N1 12.12(18) . . . . ?
N2 Cu2 O1 Cu1 -19.7(2) 3 . . . ?
O2 Cu2 O1 Cu1 159.91(13) . . . . ?
O6 Cu2 O2 C1 170.71(19) 3 . . . ?
O1 Cu2 O2 C1 -11.67(19) . . . . ?
N2 Cu2 O2 C1 -9.6(11) 3 . . . ?
O4 Cu3 O3 C3 -92.7(3) . . . . ?
N1 Cu3 O3 C3 10.4(2) . . . . ?
O5 Cu3 O3 C3 178.7(2) . . . . ?
Cu1 O1 N1 C1 -157.77(19) . . . . ?
Cu2 O1 N1 C1 -10.6(3) . . . . ?
Cu1 O1 N1 Cu3 15.7(3) . . . . ?
Cu2 O1 N1 Cu3 162.84(12) . . . . ?
O3 Cu3 N1 C1 -7.2(3) . . . . ?
O4 Cu3 N1 C1 153.6(3) . . . . ?
O5 Cu3 N1 C1 -142.8(3) . . . . ?
O3 Cu3 N1 O1 -178.93(19) . . . . ?
O4 Cu3 N1 O1 -18.2(2) . . . . ?
O5 Cu3 N1 O1 45.4(4) . . . . ?
Cu2 O2 C1 N1 9.5(3) . . . . ?
Cu2 O2 C1 C2 -168.6(2) . . . . ?
O1 N1 C1 O2 0.4(4) . . . . ?
Cu3 N1 C1 O2 -171.8(2) . . . . ?
O1 N1 C1 C2 178.6(2) . . . . ?
Cu3 N1 C1 C2 6.4(4) . . . . ?
O2 C1 C2 C3 171.2(3) . . . . ?
N1 C1 C2 C3 -7.0(4) . . . . ?
O2 C1 C2 C7 -3.7(4) . . . . ?
N1 C1 C2 C7 178.1(3) . . . . ?
Cu3 O3 C3 C4 165.0(2) . . . . ?
Cu3 O3 C3 C2 -14.6(4) . . . . ?
C7 C2 C3 O3 -173.5(3) . . . . ?
C1 C2 C3 O3 11.8(5) . . . . ?
C7 C2 C3 C4 7.0(4) . . . . ?
C1 C2 C3 C4 -167.7(3) . . . . ?
O3 C3 C4 C5 176.1(3) . . . . ?
C2 C3 C4 C5 -4.3(4) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 4.4(5) . . . . ?
C5 C6 C7 C2 -1.5(5) . . . . ?
C3 C2 C7 C6 -4.3(5) . . . . ?
C1 C2 C7 C6 170.9(3) . . . . ?
O4B Cu1 O4 N2 36.6(7) 3 . . . ?
O4B Cu1 O4 N2 -143.4(7) . . . . ?
O1 Cu1 O4 N2 -147.2(3) . . . . ?
O1 Cu1 O4 N2 32.8(3) 3 . . . ?
O1B Cu1 O4 N2 29.2(6) . . . . ?
O1B Cu1 O4 N2 -150.8(6) 3 . . . ?
O4B Cu1 O4 Cu3 174.3(6) 3 . . . ?
O4B Cu1 O4 Cu3 -5.7(6) . . . . ?
O1 Cu1 O4 Cu3 -9.46(12) . . . . ?
O1 Cu1 O4 Cu3 170.54(12) 3 . . . ?
O1B Cu1 O4 Cu3 166.9(5) . . . . ?
O1B Cu1 O4 Cu3 -13.1(5) 3 . . . ?
O3 Cu3 O4 N2 -102.5(4) . . . . ?
N1 Cu3 O4 N2 154.1(3) . . . . ?
O5 Cu3 O4 N2 -10.8(3) . . . . ?
O3 Cu3 O4 Cu1 118.8(2) . . . . ?
N1 Cu3 O4 Cu1 15.46(12) . . . . ?
O5 Cu3 O4 Cu1 -149.45(13) . . . . ?
O3 Cu3 O5 C8 170.68(19) . . . . ?
O4 Cu3 O5 C8 10.69(19) . . . . ?
N1 Cu3 O5 C8 -54.3(4) . . . . ?
Cu1 O4 N2 C8 148.1(3) . . . . ?
Cu3 O4 N2 C8 9.0(5) . . . . ?
Cu1 O4 N2 Cu2 -26.9(5) . . . 3 ?
Cu3 O4 N2 Cu2 -166.0(3) . . . 3 ?
Cu3 O5 C8 N2 -9.2(4) . . . . ?
Cu3 O5 C8 C9 171.1(2) . . . . ?
O4 N2 C8 O5 0.4(6) . . . . ?
Cu2 N2 C8 O5 174.5(4) 3 . . . ?
O4 N2 C8 C9 -179.9(3) . . . . ?
Cu2 N2 C8 C9 -5.8(7) 3 . . . ?
O5 C8 C9 C14 -4.5(4) . . . . ?
N2 C8 C9 C14 175.8(4) . . . . ?
O5 C8 C9 C10 175.2(3) . . . . ?
N2 C8 C9 C10 -4.5(5) . . . . ?
Cu2 O6 C10 C11 -170.9(2) 3 . . . ?
Cu2 O6 C10 C9 9.4(4) 3 . . . ?
C14 C9 C10 O6 -177.7(3) . . . . ?
C8 C9 C10 O6 2.6(5) . . . . ?
C14 C9 C10 C11 2.7(4) . . . . ?
C8 C9 C10 C11 -177.1(3) . . . . ?
O6 C10 C11 C12 179.4(3) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C10 C9 C14 C13 -2.3(4) . . . . ?
C8 C9 C14 C13 177.5(3) . . . . ?
O4B Cu1 O1B N1B 153(2) 3 . . . ?
O4B Cu1 O1B N1B -27(2) . . . . ?
O1 Cu1 O1B N1B -25(2) . . . . ?
O1 Cu1 O1B N1B 155(2) 3 . . . ?
O4 Cu1 O1B N1B 148.2(19) 3 . . . ?
O4 Cu1 O1B N1B -31.8(19) . . . . ?
O4B Cu1 O1B Cu2B 19.4(7) 3 . . 3 ?
O4B Cu1 O1B Cu2B -160.6(7) . . . 3 ?
O1 Cu1 O1B Cu2B -158.7(2) . . . 3 ?
O1 Cu1 O1B Cu2B 21.3(2) 3 . . 3 ?
O4 Cu1 O1B Cu2B 15.0(9) 3 . . 3 ?
O4 Cu1 O1B Cu2B -165.0(9) . . . 3 ?
Cu1 O1B N1B C1B -151(2) . . . . ?
Cu2B O1B N1B C1B -15(4) 3 . . . ?
Cu1 O1B N1B Cu3B 29(4) . . . . ?
Cu2B O1B N1B Cu3B 165(2) 3 . . . ?
O4B Cu3B N1B C1B 167(4) . . . . ?
O3B Cu3B N1B C1B -9(4) . . . . ?
O5B Cu3B N1B C1B -158(2) . . . . ?
O4B Cu3B N1B O1B -13(3) . . . . ?
O3B Cu3B N1B O1B 171(3) . . . . ?
O5B Cu3B N1B O1B 22(8) . . . . ?
O1B N1B C1B O2B 3(5) . . . . ?
Cu3B N1B C1B O2B -177(2) . . . . ?
O1B N1B C1B C2B -176(2) . . . . ?
Cu3B N1B C1B C2B 4(5) . . . . ?
N1B C1B O2B Cu2B 11(3) . . . 3 ?
C2B C1B O2B Cu2B -171.0(12) . . . 3 ?
N1B Cu3B O3B C3B 14.4(19) . . . . ?
O5B Cu3B O3B C3B -173.7(13) . . . . ?
O2B C1B C2B C3B 178.7(13) . . . . ?
N1B C1B C2B C3B -3(3) . . . . ?
O2B C1B C2B C7B 2(2) . . . . ?
N1B C1B C2B C7B -180(3) . . . . ?
Cu3B O3B C3B C4B 168.8(9) . . . . ?
Cu3B O3B C3B C2B -17.1(18) . . . . ?
C7B C2B C3B O3B -173.9(15) . . . . ?
C1B C2B C3B O3B 9.5(18) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C4B -176.5(15) . . . . ?
O3B C3B C4B C5B 174.4(14) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C1B C2B C7B C6B 177.0(13) . . . . ?
N1B Cu3B O4B N2B 171.8(19) . . . . ?
O5B Cu3B O4B N2B 1.0(13) . . . . ?
N1B Cu3B O4B Cu1 -8.2(16) . . . . ?
O5B Cu3B O4B Cu1 -179.0(9) . . . . ?
O1 Cu1 O4B N2B 21.1(12) . . . . ?
O1 Cu1 O4B N2B -158.9(12) 3 . . . ?
O4 Cu1 O4B N2B 25.6(17) 3 . . . ?
O4 Cu1 O4B N2B -154.4(17) . . . . ?
O1B Cu1 O4B N2B -160.3(14) . . . . ?
O1B Cu1 O4B N2B 19.7(14) 3 . . . ?
O1 Cu1 O4B Cu3B -158.9(10) . . . . ?
O1 Cu1 O4B Cu3B 21.1(10) 3 . . . ?
O4 Cu1 O4B Cu3B -154.4(3) 3 . . . ?
O4 Cu1 O4B Cu3B 25.6(3) . . . . ?
O1B Cu1 O4B Cu3B 19.7(8) . . . . ?
O1B Cu1 O4B Cu3B -160.3(8) 3 . . . ?
Cu3B O4B N2B C8B -1(2) . . . . ?
Cu1 O4B N2B C8B 179.4(13) . . . . ?
Cu3B O4B N2B Cu2B 166.5(9) . . . . ?
Cu1 O4B N2B Cu2B -13(2) . . . . ?
O6B Cu2B N2B C8B -3(2) . . . . ?
O1B Cu2B N2B C8B 162(2) 3 . . . ?
O2B Cu2B N2B C8B -135.1(19) 3 . . . ?
O6B Cu2B N2B O4B -166.0(15) . . . . ?
O1B Cu2B N2B O4B -1.0(15) 3 . . . ?
O2B Cu2B N2B O4B 62(3) 3 . . . ?
O4B N2B C8B O5B -1(3) . . . . ?
Cu2B N2B C8B O5B -164.8(15) . . . . ?
O4B N2B C8B C9B 179.0(14) . . . . ?
Cu2B N2B C8B C9B 15(3) . . . . ?
N2B C8B O5B Cu3B 1(2) . . . . ?
C9B C8B O5B Cu3B -178.2(13) . . . . ?
O4B Cu3B O5B C8B -1.2(12) . . . . ?
O3B Cu3B O5B C8B 174.1(12) . . . . ?
N1B Cu3B O5B C8B -37(5) . . . . ?
O1B Cu2B O6B C10B -112.6(19) 3 . . . ?
N2B Cu2B O6B C10B -10.9(16) . . . . ?
O2B Cu2B O6B C10B 156.5(14) 3 . . . ?
O5B C8B C9B C10B 161.3(14) . . . . ?
N2B C8B C9B C10B -18(2) . . . . ?
O5B C8B C9B C14B -21(2) . . . . ?
N2B C8B C9B C14B 159.2(16) . . . . ?
Cu2B O6B C10B C9B 10.3(19) . . . . ?
Cu2B O6B C10B C11B -160.9(10) . . . . ?
C14B C9B C10B O6B -171.0(15) . . . . ?
C8B C9B C10B O6B 6.4(18) . . . . ?
C14B C9B C10B C11B 0.0 . . . . ?
C8B C9B C10B C11B 177.4(16) . . . . ?
O6B C10B C11B C12B 171.3(14) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C9B 0.0 . . . . ?
C10B C9B C14B C13B 0.0 . . . . ?
C8B C9B C14B C13B -177.8(14) . . . . ?
C19 N3 C15 C16 -64.5(3) . . . . ?
C17 N3 C15 C16 166.7(2) . . . . ?
C19 N3 C17 C18 -60.2(3) . . . . ?
C15 N3 C17 C18 66.7(3) . . . . ?
C17 N3 C19 C20 -43.8(3) . . . . ?
C15 N3 C19 C20 -171.1(2) . . . . ?

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
N3 H3N O3 0.91(3) 1.96(3) 2.815(3) 155(3) .
N3 H3N O5B 0.91(3) 2.34(3) 3.023(11) 132(2) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.083

_database_code_depnum_ccdc_archive 'CCDC 984042'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ph147d


_symmetry_space_group_name_hall  '-P 1'
#Added by publCIF

# start Validation Reply Form
_vrf_PLAT220_ph147d              
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.5 Ratio
RESPONSE: large thermal motion of terminal methyl groups of a coordinated 
 dimethylformamide; see _publ_section_exptl_refinement  
;
_vrf_PLAT042_ph147d              
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: large bond length Cu1-O9 due to Jahn-Teller distortion; see
_publ_section_exptl_refinement  
;
_vrf_PLAT154_ph147d              
;
PROBLEM: The su's on the Cell Angles are Equal ..........    0.00100 Deg.
RESPONSE: su's reported as optimized by SAINT
;
_vrf_PLAT232_ph147d              
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe1    --  O2      ..        6.3 su
RESPONSE: strongly anisotropic thermal motion of central Cu1; see
 _publ_section_exptl_refinement  
;
_vrf_PLAT380_ph147d              
;
PROBLEM: Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C16 Check
RESPONSE: correct application of AFIX 137 
;
_vrf_PLAT790_ph147d              
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.           2       
              C3 H7 N O               
RESPONSE: large bond length Cu1-O9 due to Jahn-Teller distortion; see
_publ_section_exptl_refinement    
;
# end Validation Reply Form

_audit_update_record             
;
2013-10-15 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Tetrakis(μ₃-salicylhydroximato-N,O,O,O',O'')-dichloro-
hexakis(dimethylformamide-O)-copper(ii)-tetra-iron(iii) dimethylformamide
solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Cl2 Cu Fe4 N10 O18, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H72 Cl2 Cu Fe4 N12 O20'
_chemical_formula_weight         1543.04

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7510(5)
_cell_length_b                   12.8013(5)
_cell_length_c                   12.8605(5)
_cell_angle_alpha                96.9260(10)
_cell_angle_beta                 111.4130(10)
_cell_angle_gamma                110.2760(10)
_cell_volume                     1620.39(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      27.9685

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             795
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_process_details   'MULABS (Spek, 2009; Blessing, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35651
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7811
_reflns_number_gt                6028
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX V2.0 (Bruker, 2006)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    
'WinGX 1.80.05 (Farrugia, 1999); SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 2008); Olex2 v1.2 (Dolomanov et al., 2008)'
_computing_molecular_graphics    
;
Mercury 3.0 (Macrae et al., 2006); ORTEP-3  2.02 (Farrugia, 1997); Diamond 3.2g
(Brandenburg, 2011)
;
_computing_publication_material  
;
SHELXL-97 (Sheldrick, 2008); Diamond 3.2g (Brandenburg, 2011); publCIF 1.9.9_c
(Westrip, 2010)
;

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7811
_refine_ls_number_parameters     478
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.0000 0.0000 0.0000 0.01830(8) Uani 1 2 d S . .
Fe1 Fe 0.26962(3) 0.03622(2) 0.25250(2) 0.01978(7) Uani 0.9747(4) 1 d P . 1
Fe2 Fe 0.20935(3) 0.22499(2) -0.05975(2) 0.01912(7) Uani 0.9747(4) 1 d P . 1
Cl1 Cl 0.27640(6) 0.16216(5) 0.39487(5) 0.03580(13) Uani 0.9747(4) 1 d P . 1
Fe1B Fe 0.3258(10) 0.1107(9) 0.2215(9) 0.01978(7) Uani 0.0253(4) 1 d P . 2
Fe2B Fe 0.1019(10) 0.2197(9) -0.1220(9) 0.01912(7) Uani 0.0253(4) 1 d P . 2
Cl1B Cl 0.323(2) 0.230(2) 0.3621(19) 0.03580(13) Uani 0.0253(4) 1 d P . 2
O1 O 0.18731(12) 0.07687(11) 0.10717(11) 0.0235(3) Uani 1 1 d . . .
O2 O 0.42675(13) 0.12563(12) 0.22758(12) 0.0263(3) Uani 1 1 d . . .
O3 O 0.38868(13) 0.33100(12) -0.00768(13) 0.0291(3) Uani 1 1 d . . .
N1 N 0.27827(15) 0.15696(13) 0.07641(13) 0.0198(3) Uani 1 1 d . . .
C1 C 0.40371(18) 0.17909(16) 0.14791(16) 0.0209(4) Uani 1 1 d . . .
C2 C 0.51992(19) 0.26706(16) 0.14105(17) 0.0223(4) Uani 1 1 d . . .
C3 C 0.50726(19) 0.34030(16) 0.06840(17) 0.0226(4) Uani 1 1 d . . .
C4 C 0.6251(2) 0.42863(17) 0.07798(19) 0.0281(4) Uani 1 1 d . . .
H4 H 0.6181 0.4796 0.0305 0.034 Uiso 1 1 calc R . .
C5 C 0.7504(2) 0.44273(19) 0.15466(19) 0.0326(5) Uani 1 1 d . . .
H5 H 0.8288 0.5037 0.1602 0.039 Uiso 1 1 calc R . .
C6 C 0.7636(2) 0.3686(2) 0.2242(2) 0.0375(5) Uani 1 1 d . . .
H6 H 0.8505 0.3774 0.2757 0.045 Uiso 1 1 calc R . .
C7 C 0.6493(2) 0.28197(19) 0.21777(19) 0.0306(5) Uani 1 1 d . . .
H7 H 0.6582 0.2317 0.2658 0.037 Uiso 1 1 calc R . .
O4 O 0.03014(12) 0.09549(11) -0.09921(11) 0.0214(3) Uani 1 1 d . . .
O5 O 0.08296(13) 0.25579(11) -0.19243(12) 0.0251(3) Uani 1 1 d . . .
O6 O -0.33867(13) 0.06454(12) -0.31530(12) 0.0273(3) Uani 1 1 d . . .
N2 N -0.08222(15) 0.09894(13) -0.18811(13) 0.0197(3) Uani 1 1 d . . .
C8 C -0.04311(19) 0.18721(16) -0.23066(16) 0.0202(4) Uani 1 1 d . . .
C9 C -0.14561(19) 0.20858(16) -0.32271(16) 0.0208(4) Uani 1 1 d . . .
C10 C -0.2854(2) 0.14877(16) -0.35841(17) 0.0233(4) Uani 1 1 d . . .
C11 C -0.3736(2) 0.17992(17) -0.44190(18) 0.0279(4) Uani 1 1 d . . .
H11 H -0.4678 0.1415 -0.4653 0.033 Uiso 1 1 calc R . .
C12 C -0.3261(2) 0.26552(18) -0.49080(17) 0.0295(5) Uani 1 1 d . . .
H12 H -0.3878 0.2850 -0.5474 0.035 Uiso 1 1 calc R . .
C13 C -0.1884(2) 0.32355(17) -0.45799(17) 0.0277(4) Uani 1 1 d . . .
H13 H -0.1561 0.3815 -0.4928 0.033 Uiso 1 1 calc R . .
C14 C -0.0991(2) 0.29565(17) -0.37390(16) 0.0242(4) Uani 1 1 d . . .
H14 H -0.0050 0.3358 -0.3503 0.029 Uiso 1 1 calc R . .
O7 O 0.23550(14) 0.12032(12) -0.17986(12) 0.0297(3) Uani 1 1 d . . .
N3 N 0.1526(2) -0.02597(17) -0.34304(17) 0.0384(5) Uani 1 1 d . . .
C15 C 0.1422(2) 0.03035(19) -0.25761(19) 0.0320(5) Uani 1 1 d . . .
H15 H 0.0580 0.0010 -0.2541 0.038 Uiso 1 1 calc R . .
C16 C 0.2775(3) 0.0123(3) -0.3571(3) 0.0578(8) Uani 1 1 d . . .
H16A H 0.3115 -0.0477 -0.3507 0.087 Uiso 1 1 calc R . .
H16B H 0.3450 0.0845 -0.2963 0.087 Uiso 1 1 calc R . .
H16C H 0.2596 0.0257 -0.4338 0.087 Uiso 1 1 calc R . .
C17 C 0.0403(3) -0.1337(3) -0.4278(3) 0.0713(10) Uani 1 1 d . . .
H17A H 0.0184 -0.1256 -0.5067 0.107 Uiso 1 1 calc R . .
H17B H -0.0388 -0.1490 -0.4122 0.107 Uiso 1 1 calc R . .
H17C H 0.0663 -0.1984 -0.4209 0.107 Uiso 1 1 calc R . .
O8 O 0.17863(15) 0.33957(12) 0.04656(13) 0.0309(3) Uani 1 1 d . . .
N4 N 0.16096(18) 0.41078(15) 0.20663(16) 0.0317(4) Uani 1 1 d . . .
C18 C 0.1756(2) 0.33353(17) 0.14211(19) 0.0280(4) Uani 1 1 d . . .
H18 H 0.1844 0.2696 0.1693 0.034 Uiso 1 1 calc R . .
C19 C 0.1464(3) 0.5112(2) 0.1718(2) 0.0461(6) Uani 1 1 d . . .
H19A H 0.0555 0.5043 0.1553 0.069 Uiso 1 1 calc R . .
H19B H 0.1610 0.5148 0.1018 0.069 Uiso 1 1 calc R . .
H19C H 0.2131 0.5820 0.2349 0.069 Uiso 1 1 calc R . .
C20 C 0.1522(3) 0.3956(2) 0.3148(2) 0.0446(6) Uani 1 1 d . . .
H20A H 0.1688 0.3280 0.3309 0.067 Uiso 1 1 calc R . .
H20B H 0.0621 0.3835 0.3069 0.067 Uiso 1 1 calc R . .
H20C H 0.2200 0.4651 0.3791 0.067 Uiso 1 1 calc R . .
O9 O -0.08155(17) 0.13815(14) 0.10413(15) 0.0461(4) Uani 1 1 d . . .
N5 N -0.26318(19) 0.15826(16) -0.02116(16) 0.0345(4) Uani 1 1 d . . .
C21 C -0.2046(3) 0.1085(2) 0.0519(2) 0.0432(6) Uani 1 1 d . . .
H21 H -0.2619 0.0441 0.0657 0.052 Uiso 1 1 calc R . .
C22 C -0.1824(3) 0.2625(2) -0.0408(2) 0.0489(7) Uani 1 1 d . . .
H22A H -0.0890 0.2714 -0.0123 0.073 Uiso 1 1 calc R . .
H22B H -0.1847 0.3304 0.0009 0.073 Uiso 1 1 calc R . .
H22C H -0.2191 0.2556 -0.1244 0.073 Uiso 1 1 calc R . .
C23 C -0.4073(3) 0.1189(3) -0.0792(3) 0.0545(7) Uani 1 1 d . . .
H23A H -0.4512 0.0478 -0.0612 0.082 Uiso 1 1 calc R . .
H23B H -0.4368 0.1028 -0.1635 0.082 Uiso 1 1 calc R . .
H23C H -0.4319 0.1791 -0.0525 0.082 Uiso 1 1 calc R . .
O10 O 0.1817(9) 0.3835(16) 0.5662(10) 0.051(2) Uani 0.57(5) 1 d PDU A 1
N6 N 0.3946(12) 0.3970(19) 0.6695(17) 0.044(4) Uani 0.57(5) 1 d PDU A 1
C24 C 0.2631(13) 0.3579(19) 0.6389(17) 0.056(4) Uani 0.57(5) 1 d PDU A 1
H24 H 0.2278 0.3048 0.6767 0.067 Uiso 0.57(5) 1 calc PR A 1
C25 C 0.4588(12) 0.4694(16) 0.6122(14) 0.059(3) Uani 0.57(5) 1 d PDU A 1
H25A H 0.5288 0.5432 0.6691 0.088 Uiso 0.57(5) 1 calc PR A 1
H25B H 0.3916 0.4842 0.5513 0.088 Uiso 0.57(5) 1 calc PR A 1
H25C H 0.4999 0.4302 0.5771 0.088 Uiso 0.57(5) 1 calc PR A 1
C26 C 0.4722(13) 0.3527(18) 0.7534(14) 0.080(4) Uani 0.57(5) 1 d PDU A 1
H26A H 0.4130 0.2982 0.7787 0.120 Uiso 0.57(5) 1 calc PR A 1
H26B H 0.5444 0.4174 0.8208 0.120 Uiso 0.57(5) 1 calc PR A 1
H26C H 0.5117 0.3126 0.7172 0.120 Uiso 0.57(5) 1 calc PR A 1
O10B O 0.1859(17) 0.411(2) 0.5650(17) 0.075(5) Uani 0.43(5) 1 d PDU A 2
N6B N 0.3881(14) 0.413(2) 0.679(2) 0.036(3) Uani 0.43(5) 1 d PDU A 2
C24B C 0.2552(14) 0.378(2) 0.6431(18) 0.041(3) Uani 0.43(5) 1 d PDU A 2
H24B H 0.2116 0.3266 0.6779 0.049 Uiso 0.43(5) 1 calc PR A 2
C25B C 0.4564(17) 0.501(2) 0.6353(19) 0.065(4) Uani 0.43(5) 1 d PDU A 2
H25D H 0.3941 0.5313 0.5905 0.098 Uiso 0.43(5) 1 calc PR A 2
H25E H 0.4877 0.4670 0.5850 0.098 Uiso 0.43(5) 1 calc PR A 2
H25F H 0.5338 0.5643 0.7009 0.098 Uiso 0.43(5) 1 calc PR A 2
C26B C 0.4779(12) 0.3830(17) 0.7689(12) 0.048(3) Uani 0.43(5) 1 d PDU A 2
H26D H 0.4297 0.3418 0.8102 0.072 Uiso 0.43(5) 1 calc PR A 2
H26E H 0.5560 0.4538 0.8240 0.072 Uiso 0.43(5) 1 calc PR A 2
H26F H 0.5085 0.3328 0.7334 0.072 Uiso 0.43(5) 1 calc PR A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
Cu1 O4 1.9114(12) 2 ?
Cu1 O4 1.9114(12) . ?
Cu1 O1 1.9155(12) 2 ?
Cu1 O1 1.9155(12) . ?
Cu1 O9 2.7166(18) . ?
Fe1 O6 1.8635(13) 2 ?
Fe1 O2 1.9692(14) . ?
Fe1 O1 1.9907(13) . ?
Fe1 N2 2.0521(15) 2 ?
Fe1 Cl1 2.2473(6) . ?
Fe2 O3 1.8706(13) . ?
Fe2 O5 1.9976(13) . ?
Fe2 O4 2.0094(12) . ?
Fe2 N1 2.0741(15) . ?
Fe2 O8 2.0964(14) . ?
Fe2 O7 2.0997(14) . ?
Fe1B O2 1.105(11) . ?
Fe1B O1 1.615(10) . ?
Fe1B C1 1.667(10) . ?
Fe1B N1 1.970(10) . ?
Fe1B Cl1B 2.23(2) . ?
Fe2B O5 1.053(10) . ?
Fe2B C8 1.631(11) . ?
Fe2B O4 1.639(10) . ?
Fe2B N2 1.953(10) . ?
Fe2B O8 2.163(11) . ?
O1 N1 1.4131(19) . ?
O2 C1 1.299(2) . ?
O3 C3 1.332(2) . ?
N1 C1 1.325(2) . ?
C1 C2 1.479(2) . ?
C2 C7 1.407(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O4 N2 1.4152(19) . ?
O5 C8 1.292(2) . ?
O6 C10 1.339(2) . ?
O6 Fe1 1.8635(13) 2 ?
N2 C8 1.327(2) . ?
N2 Fe1 2.0521(15) 2 ?
C8 C9 1.481(3) . ?
C9 C10 1.410(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O7 C15 1.255(3) . ?
N3 C15 1.308(3) . ?
N3 C16 1.464(3) . ?
N3 C17 1.469(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O8 C18 1.253(2) . ?
N4 C18 1.312(3) . ?
N4 C19 1.455(3) . ?
N4 C20 1.463(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 C21 1.239(3) . ?
N5 C21 1.318(3) . ?
N5 C23 1.440(3) . ?
N5 C22 1.457(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O10 C24 1.238(10) . ?
N6 C24 1.328(9) . ?
N6 C25 1.434(6) . ?
N6 C26 1.450(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O10B C24B 1.260(12) . ?
N6B C24B 1.339(10) . ?
N6B C25B 1.436(7) . ?
N6B C26B 1.453(7) . ?
C24B H24B 0.9500 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

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
O4 Cu1 O4 180.00(11) 2 . ?
O4 Cu1 O1 90.53(5) 2 2 ?
O4 Cu1 O1 89.47(5) . 2 ?
O4 Cu1 O1 89.47(5) 2 . ?
O4 Cu1 O1 90.53(5) . . ?
O1 Cu1 O1 180.00(9) 2 . ?
O4 Cu1 O9 87.32(5) 2 . ?
O4 Cu1 O9 92.68(5) . . ?
O1 Cu1 O9 83.47(5) 2 . ?
O1 Cu1 O9 96.53(5) . . ?
O6 Fe1 O2 95.39(6) 2 . ?
O6 Fe1 O1 145.22(6) 2 . ?
O2 Fe1 O1 76.97(5) . . ?
O6 Fe1 N2 86.81(6) 2 2 ?
O2 Fe1 N2 148.69(6) . 2 ?
O1 Fe1 N2 83.51(5) . 2 ?
O6 Fe1 Cl1 109.41(5) 2 . ?
O2 Fe1 Cl1 104.03(5) . . ?
O1 Fe1 Cl1 105.35(4) . . ?
N2 Fe1 Cl1 104.62(5) 2 . ?
O3 Fe2 O5 112.06(6) . . ?
O3 Fe2 O4 170.21(5) . . ?
O5 Fe2 O4 77.48(5) . . ?
O3 Fe2 N1 87.18(6) . . ?
O5 Fe2 N1 160.33(6) . . ?
O4 Fe2 N1 83.49(5) . . ?
O3 Fe2 O8 90.90(6) . . ?
O5 Fe2 O8 85.35(6) . . ?
O4 Fe2 O8 92.11(6) . . ?
N1 Fe2 O8 90.47(6) . . ?
O3 Fe2 O7 88.50(6) . . ?
O5 Fe2 O7 89.03(6) . . ?
O4 Fe2 O7 89.52(5) . . ?
N1 Fe2 O7 95.79(6) . . ?
O8 Fe2 O7 173.67(6) . . ?
O2 Fe1B O1 128.9(8) . . ?
O2 Fe1B C1 51.1(4) . . ?
O1 Fe1B C1 86.0(5) . . ?
O2 Fe1B N1 91.0(6) . . ?
O1 Fe1B N1 45.1(3) . . ?
C1 Fe1B N1 41.7(2) . . ?
O2 Fe1B Cl1B 115.5(9) . . ?
O1 Fe1B Cl1B 106.0(8) . . ?
C1 Fe1B Cl1B 113.9(8) . . ?
N1 Fe1B Cl1B 111.3(8) . . ?
O5 Fe2B C8 52.3(5) . . ?
O5 Fe2B O4 136.1(9) . . ?
C8 Fe2B O4 87.3(5) . . ?
O5 Fe2B N2 93.9(7) . . ?
C8 Fe2B N2 42.3(3) . . ?
O4 Fe2B N2 45.4(3) . . ?
O5 Fe2B O8 114.9(7) . . ?
C8 Fe2B O8 124.4(6) . . ?
O4 Fe2B O8 101.2(5) . . ?
N2 Fe2B O8 118.0(5) . . ?
N1 O1 Fe1B 80.8(4) . . ?
N1 O1 Cu1 119.34(10) . . ?
Fe1B O1 Cu1 159.7(4) . . ?
N1 O1 Fe1 116.05(10) . . ?
Fe1B O1 Fe1 35.7(4) . . ?
Cu1 O1 Fe1 124.07(6) . . ?
Fe1B O2 C1 87.4(5) . . ?
Fe1B O2 Fe1 30.6(5) . . ?
C1 O2 Fe1 115.68(12) . . ?
C3 O3 Fe2 134.54(12) . . ?
C1 N1 O1 109.58(14) . . ?
C1 N1 Fe1B 56.8(3) . . ?
O1 N1 Fe1B 54.1(3) . . ?
C1 N1 Fe2 129.40(12) . . ?
O1 N1 Fe2 121.00(11) . . ?
Fe1B N1 Fe2 167.1(3) . . ?
O2 C1 N1 120.32(16) . . ?
O2 C1 C2 118.68(16) . . ?
N1 C1 C2 120.98(16) . . ?
O2 C1 Fe1B 41.5(4) . . ?
N1 C1 Fe1B 81.5(4) . . ?
C2 C1 Fe1B 152.6(4) . . ?
C7 C2 C3 119.36(18) . . ?
C7 C2 C1 117.04(17) . . ?
C3 C2 C1 123.46(17) . . ?
O3 C3 C4 118.42(18) . . ?
O3 C3 C2 123.15(17) . . ?
C4 C3 C2 118.43(18) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.57(19) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N2 O4 Fe2B 79.1(4) . . ?
N2 O4 Cu1 118.89(10) . . ?
Fe2B O4 Cu1 152.6(4) . . ?
N2 O4 Fe2 115.22(10) . . ?
Fe2B O4 Fe2 36.5(4) . . ?
Cu1 O4 Fe2 123.59(6) . . ?
Fe2B O5 C8 87.5(6) . . ?
Fe2B O5 Fe2 29.3(6) . . ?
C8 O5 Fe2 115.14(11) . . ?
C10 O6 Fe1 128.87(12) . 2 ?
C8 N2 O4 110.76(14) . . ?
C8 N2 Fe2B 55.8(3) . . ?
O4 N2 Fe2B 55.5(3) . . ?
C8 N2 Fe1 128.06(13) . 2 ?
O4 N2 Fe1 120.35(10) . 2 ?
Fe2B N2 Fe1 175.7(3) . 2 ?
O5 C8 N2 121.21(16) . . ?
O5 C8 C9 119.24(16) . . ?
N2 C8 C9 119.54(16) . . ?
O5 C8 Fe2B 40.2(4) . . ?
N2 C8 Fe2B 82.0(4) . . ?
C9 C8 Fe2B 156.7(4) . . ?
C10 C9 C14 119.23(17) . . ?
C10 C9 C8 123.19(17) . . ?
C14 C9 C8 117.55(17) . . ?
O6 C10 C11 117.93(17) . . ?
O6 C10 C9 123.39(17) . . ?
C11 C10 C9 118.67(17) . . ?
C12 C11 C10 121.20(19) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.64(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.11(18) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 121.13(19) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C15 O7 Fe2 124.25(14) . . ?
C15 N3 C16 122.1(2) . . ?
C15 N3 C17 121.4(2) . . ?
C16 N3 C17 116.5(2) . . ?
O7 C15 N3 124.8(2) . . ?
O7 C15 H15 117.6 . . ?
N3 C15 H15 117.6 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O8 Fe2 126.51(14) . . ?
C18 O8 Fe2B 136.7(3) . . ?
Fe2 O8 Fe2B 32.6(3) . . ?
C18 N4 C19 122.03(19) . . ?
C18 N4 C20 120.56(18) . . ?
C19 N4 C20 117.35(19) . . ?
O8 C18 N4 123.5(2) . . ?
O8 C18 H18 118.3 . . ?
N4 C18 H18 118.3 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O9 Cu1 111.82(15) . . ?
C21 N5 C23 122.9(2) . . ?
C21 N5 C22 120.5(2) . . ?
C23 N5 C22 116.5(2) . . ?
O9 C21 N5 125.9(2) . . ?
O9 C21 H21 117.1 . . ?
N5 C21 H21 117.1 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 N6 C25 122.3(10) . . ?
C24 N6 C26 118.5(10) . . ?
C25 N6 C26 118.7(10) . . ?
O10 C24 N6 126.9(12) . . ?
O10 C24 H24 116.6 . . ?
N6 C24 H24 116.6 . . ?
C24B N6B C25B 118.7(11) . . ?
C24B N6B C26B 126.9(11) . . ?
C25B N6B C26B 114.0(11) . . ?
O10B C24B N6B 122.3(14) . . ?
O10B C24B H24B 118.9 . . ?
N6B C24B H24B 118.9 . . ?
N6B C25B H25D 109.5 . . ?
N6B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
N6B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
N6B C26B H26D 109.5 . . ?
N6B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N6B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1B O1 N1 -39.6(10) . . . . ?
C1 Fe1B O1 N1 -9.5(3) . . . . ?
Cl1B Fe1B O1 N1 104.3(8) . . . . ?
O2 Fe1B O1 Cu1 135.7(8) . . . . ?
C1 Fe1B O1 Cu1 165.8(8) . . . . ?
N1 Fe1B O1 Cu1 175.3(10) . . . . ?
Cl1B Fe1B O1 Cu1 -80.4(14) . . . . ?
O2 Fe1B O1 Fe1 130.8(14) . . . . ?
C1 Fe1B O1 Fe1 160.8(9) . . . . ?
N1 Fe1B O1 Fe1 170.4(6) . . . . ?
Cl1B Fe1B O1 Fe1 -85.4(9) . . . . ?
O4 Cu1 O1 N1 172.64(12) 2 . . . ?
O4 Cu1 O1 N1 -7.36(12) . . . . ?
O9 Cu1 O1 N1 -100.11(12) . . . . ?
O4 Cu1 O1 Fe1B -2.0(12) 2 . . . ?
O4 Cu1 O1 Fe1B 178.0(12) . . . . ?
O9 Cu1 O1 Fe1B 85.2(12) . . . . ?
O4 Cu1 O1 Fe1 1.45(9) 2 . . . ?
O4 Cu1 O1 Fe1 -178.55(9) . . . . ?
O9 Cu1 O1 Fe1 88.70(9) . . . . ?
O6 Fe1 O1 N1 -89.78(14) 2 . . . ?
O2 Fe1 O1 N1 -9.24(11) . . . . ?
N2 Fe1 O1 N1 -164.59(12) 2 . . . ?
Cl1 Fe1 O1 N1 91.98(11) . . . . ?
O6 Fe1 O1 Fe1B -100.4(7) 2 . . . ?
O2 Fe1 O1 Fe1B -19.8(7) . . . . ?
N2 Fe1 O1 Fe1B -175.2(7) 2 . . . ?
Cl1 Fe1 O1 Fe1B 81.4(7) . . . . ?
O6 Fe1 O1 Cu1 81.67(13) 2 . . . ?
O2 Fe1 O1 Cu1 162.22(10) . . . . ?
N2 Fe1 O1 Cu1 6.86(9) 2 . . . ?
Cl1 Fe1 O1 Cu1 -96.57(8) . . . . ?
O1 Fe1B O2 C1 39.9(9) . . . . ?
N1 Fe1B O2 C1 13.1(3) . . . . ?
Cl1B Fe1B O2 C1 -101.1(9) . . . . ?
O1 Fe1B O2 Fe1 -118.5(16) . . . . ?
C1 Fe1B O2 Fe1 -158.4(10) . . . . ?
N1 Fe1B O2 Fe1 -145.3(12) . . . . ?
Cl1B Fe1B O2 Fe1 100.5(13) . . . . ?
O6 Fe1 O2 Fe1B -179.7(11) 2 . . . ?
O1 Fe1 O2 Fe1B 34.7(11) . . . . ?
N2 Fe1 O2 Fe1B 87.6(11) 2 . . . ?
Cl1 Fe1 O2 Fe1B -68.1(11) . . . . ?
O6 Fe1 O2 C1 156.26(13) 2 . . . ?
O1 Fe1 O2 C1 10.68(13) . . . . ?
N2 Fe1 O2 C1 63.54(18) 2 . . . ?
Cl1 Fe1 O2 C1 -92.17(13) . . . . ?
O5 Fe2 O3 C3 -172.68(17) . . . . ?
N1 Fe2 O3 C3 11.54(18) . . . . ?
O8 Fe2 O3 C3 101.97(18) . . . . ?
O7 Fe2 O3 C3 -84.33(18) . . . . ?
Fe1B O1 N1 C1 12.7(4) . . . . ?
Cu1 O1 N1 C1 -165.43(12) . . . . ?
Fe1 O1 N1 C1 6.45(18) . . . . ?
Cu1 O1 N1 Fe1B -178.1(4) . . . . ?
Fe1 O1 N1 Fe1B -6.3(4) . . . . ?
Fe1B O1 N1 Fe2 -165.7(4) . . . . ?
Cu1 O1 N1 Fe2 16.13(17) . . . . ?
Fe1 O1 N1 Fe2 -171.99(7) . . . . ?
O2 Fe1B N1 C1 -15.4(4) . . . . ?
O1 Fe1B N1 C1 -165.7(5) . . . . ?
Cl1B Fe1B N1 C1 102.6(8) . . . . ?
O2 Fe1B N1 O1 150.3(8) . . . . ?
C1 Fe1B N1 O1 165.7(5) . . . . ?
Cl1B Fe1B N1 O1 -91.7(8) . . . . ?
O2 Fe1B N1 Fe2 -138.2(10) . . . . ?
O1 Fe1B N1 Fe2 71.5(14) . . . . ?
C1 Fe1B N1 Fe2 -122.8(13) . . . . ?
Cl1B Fe1B N1 Fe2 -20.2(18) . . . . ?
O3 Fe2 N1 C1 -9.39(17) . . . . ?
O5 Fe2 N1 C1 -177.70(16) . . . . ?
O4 Fe2 N1 C1 167.67(17) . . . . ?
O8 Fe2 N1 C1 -100.27(17) . . . . ?
O7 Fe2 N1 C1 78.82(17) . . . . ?
O3 Fe2 N1 O1 168.71(13) . . . . ?
O5 Fe2 N1 O1 0.4(3) . . . . ?
O4 Fe2 N1 O1 -14.24(12) . . . . ?
O8 Fe2 N1 O1 77.83(13) . . . . ?
O7 Fe2 N1 O1 -103.09(13) . . . . ?
O3 Fe2 N1 Fe1B 105.1(14) . . . . ?
O5 Fe2 N1 Fe1B -63.2(14) . . . . ?
O4 Fe2 N1 Fe1B -77.8(14) . . . . ?
O8 Fe2 N1 Fe1B 14.2(14) . . . . ?
O7 Fe2 N1 Fe1B -166.7(14) . . . . ?
Fe1B O2 C1 N1 -23.0(6) . . . . ?
Fe1 O2 C1 N1 -11.0(2) . . . . ?
Fe1B O2 C1 C2 155.3(6) . . . . ?
Fe1 O2 C1 C2 167.26(13) . . . . ?
Fe1 O2 C1 Fe1B 12.0(6) . . . . ?
O1 N1 C1 O2 2.9(2) . . . . ?
Fe1B N1 C1 O2 15.2(4) . . . . ?
Fe2 N1 C1 O2 -178.84(13) . . . . ?
O1 N1 C1 C2 -175.35(15) . . . . ?
Fe1B N1 C1 C2 -163.1(4) . . . . ?
Fe2 N1 C1 C2 2.9(3) . . . . ?
O1 N1 C1 Fe1B -12.3(4) . . . . ?
Fe2 N1 C1 Fe1B 166.0(4) . . . . ?
O1 Fe1B C1 O2 -149.9(8) . . . . ?
N1 Fe1B C1 O2 -160.1(5) . . . . ?
Cl1B Fe1B C1 O2 104.3(9) . . . . ?
O2 Fe1B C1 N1 160.1(5) . . . . ?
O1 Fe1B C1 N1 10.1(3) . . . . ?
Cl1B Fe1B C1 N1 -95.6(8) . . . . ?
O2 Fe1B C1 C2 -52.7(11) . . . . ?
O1 Fe1B C1 C2 157.3(5) . . . . ?
N1 Fe1B C1 C2 147.2(8) . . . . ?
Cl1B Fe1B C1 C2 51.6(13) . . . . ?
O2 C1 C2 C7 3.8(3) . . . . ?
N1 C1 C2 C7 -177.90(18) . . . . ?
Fe1B C1 C2 C7 40.8(9) . . . . ?
O2 C1 C2 C3 -171.75(18) . . . . ?
N1 C1 C2 C3 6.5(3) . . . . ?
Fe1B C1 C2 C3 -134.8(9) . . . . ?
Fe2 O3 C3 C4 174.51(14) . . . . ?
Fe2 O3 C3 C2 -6.6(3) . . . . ?
C7 C2 C3 O3 179.08(18) . . . . ?
C1 C2 C3 O3 -5.4(3) . . . . ?
C7 C2 C3 C4 -2.1(3) . . . . ?
C1 C2 C3 C4 173.42(18) . . . . ?
O3 C3 C4 C5 -179.94(19) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C2 0.6(3) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C1 C2 C7 C6 -174.58(19) . . . . ?
O5 Fe2B O4 N2 -27.3(12) . . . . ?
C8 Fe2B O4 N2 -6.1(3) . . . . ?
O8 Fe2B O4 N2 118.4(4) . . . . ?
O5 Fe2B O4 Cu1 -161.6(6) . . . . ?
C8 Fe2B O4 Cu1 -140.4(5) . . . . ?
N2 Fe2B O4 Cu1 -134.3(7) . . . . ?
O8 Fe2B O4 Cu1 -15.8(11) . . . . ?
O5 Fe2B O4 Fe2 144.2(17) . . . . ?
C8 Fe2B O4 Fe2 165.4(9) . . . . ?
N2 Fe2B O4 Fe2 171.5(6) . . . . ?
O8 Fe2B O4 Fe2 -70.0(5) . . . . ?
O1 Cu1 O4 N2 14.44(12) 2 . . . ?
O1 Cu1 O4 N2 -165.56(12) . . . . ?
O9 Cu1 O4 N2 -68.99(12) . . . . ?
O1 Cu1 O4 Fe2B 141.0(8) 2 . . . ?
O1 Cu1 O4 Fe2B -39.0(8) . . . . ?
O9 Cu1 O4 Fe2B 57.6(8) . . . . ?
O1 Cu1 O4 Fe2 176.38(8) 2 . . . ?
O1 Cu1 O4 Fe2 -3.62(8) . . . . ?
O9 Cu1 O4 Fe2 92.95(8) . . . . ?
O5 Fe2 O4 N2 -3.45(11) . . . . ?
N1 Fe2 O4 N2 171.55(12) . . . . ?
O8 Fe2 O4 N2 81.31(11) . . . . ?
O7 Fe2 O4 N2 -92.57(11) . . . . ?
O5 Fe2 O4 Fe2B -12.6(6) . . . . ?
N1 Fe2 O4 Fe2B 162.4(6) . . . . ?
O8 Fe2 O4 Fe2B 72.1(6) . . . . ?
O7 Fe2 O4 Fe2B -101.8(6) . . . . ?
O5 Fe2 O4 Cu1 -165.99(9) . . . . ?
N1 Fe2 O4 Cu1 9.01(8) . . . . ?
O8 Fe2 O4 Cu1 -81.23(8) . . . . ?
O7 Fe2 O4 Cu1 104.89(8) . . . . ?
O4 Fe2B O5 C8 27.1(11) . . . . ?
N2 Fe2B O5 C8 8.0(4) . . . . ?
O8 Fe2B O5 C8 -115.4(6) . . . . ?
C8 Fe2B O5 Fe2 -161.5(11) . . . . ?
O4 Fe2B O5 Fe2 -134(2) . . . . ?
N2 Fe2B O5 Fe2 -153.4(14) . . . . ?
O8 Fe2B O5 Fe2 83.2(11) . . . . ?
O3 Fe2 O5 Fe2B -157.8(12) . . . . ?
O4 Fe2 O5 Fe2B 24.5(12) . . . . ?
N1 Fe2 O5 Fe2B 9.6(12) . . . . ?
O8 Fe2 O5 Fe2B -68.7(12) . . . . ?
O7 Fe2 O5 Fe2B 114.2(12) . . . . ?
O3 Fe2 O5 C8 -178.36(13) . . . . ?
O4 Fe2 O5 C8 3.93(13) . . . . ?
N1 Fe2 O5 C8 -11.0(3) . . . . ?
O8 Fe2 O5 C8 -89.27(13) . . . . ?
O7 Fe2 O5 C8 93.65(13) . . . . ?
Fe2B O4 N2 C8 8.1(4) . . . . ?
Cu1 O4 N2 C8 165.93(12) . . . . ?
Fe2 O4 N2 C8 2.52(18) . . . . ?
Cu1 O4 N2 Fe2B 157.9(4) . . . . ?
Fe2 O4 N2 Fe2B -5.6(4) . . . . ?
Fe2B O4 N2 Fe1 178.4(4) . . . 2 ?
Cu1 O4 N2 Fe1 -23.70(16) . . . 2 ?
Fe2 O4 N2 Fe1 172.89(7) . . . 2 ?
O5 Fe2B N2 C8 -9.5(4) . . . . ?
O4 Fe2B N2 C8 -170.9(5) . . . . ?
O8 Fe2B N2 C8 111.5(6) . . . . ?
O5 Fe2B N2 O4 161.4(8) . . . . ?
C8 Fe2B N2 O4 170.9(5) . . . . ?
O8 Fe2B N2 O4 -77.6(5) . . . . ?
Fe2B O5 C8 N2 -13.9(6) . . . . ?
Fe2 O5 C8 N2 -4.0(2) . . . . ?
Fe2B O5 C8 C9 165.4(6) . . . . ?
Fe2 O5 C8 C9 175.31(13) . . . . ?
Fe2 O5 C8 Fe2B 9.9(6) . . . . ?
O4 N2 C8 O5 1.0(2) . . . . ?
Fe2B N2 C8 O5 9.0(4) . . . . ?
Fe1 N2 C8 O5 -168.49(13) 2 . . . ?
O4 N2 C8 C9 -178.34(15) . . . . ?
Fe2B N2 C8 C9 -170.3(4) . . . . ?
Fe1 N2 C8 C9 12.2(3) 2 . . . ?
O4 N2 C8 Fe2B -8.0(4) . . . . ?
Fe1 N2 C8 Fe2B -177.5(4) 2 . . . ?
O4 Fe2B C8 O5 -161.6(8) . . . . ?
N2 Fe2B C8 O5 -168.0(5) . . . . ?
O8 Fe2B C8 O5 96.7(8) . . . . ?
O5 Fe2B C8 N2 168.0(5) . . . . ?
O4 Fe2B C8 N2 6.5(3) . . . . ?
O8 Fe2B C8 N2 -95.2(6) . . . . ?
O5 Fe2B C8 C9 -33.7(13) . . . . ?
O4 Fe2B C8 C9 164.8(7) . . . . ?
N2 Fe2B C8 C9 158.3(9) . . . . ?
O8 Fe2B C8 C9 63.1(13) . . . . ?
O5 C8 C9 C10 -171.02(17) . . . . ?
N2 C8 C9 C10 8.3(3) . . . . ?
Fe2B C8 C9 C10 -146.8(10) . . . . ?
O5 C8 C9 C14 7.1(3) . . . . ?
N2 C8 C9 C14 -173.55(17) . . . . ?
Fe2B C8 C9 C14 31.3(11) . . . . ?
Fe1 O6 C10 C11 153.87(14) 2 . . . ?
Fe1 O6 C10 C9 -27.2(3) 2 . . . ?
C14 C9 C10 O6 179.57(18) . . . . ?
C8 C9 C10 O6 -2.3(3) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 176.60(18) . . . . ?
O6 C10 C11 C12 -179.59(18) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C8 C9 C14 C13 -177.91(18) . . . . ?
O3 Fe2 O7 C15 -173.30(16) . . . . ?
O5 Fe2 O7 C15 -61.19(16) . . . . ?
O4 Fe2 O7 C15 16.29(16) . . . . ?
N1 Fe2 O7 C15 99.70(16) . . . . ?
Fe2 O7 C15 N3 169.55(17) . . . . ?
C16 N3 C15 O7 -0.5(4) . . . . ?
C17 N3 C15 O7 177.3(2) . . . . ?
O3 Fe2 O8 C18 -102.05(17) . . . . ?
O5 Fe2 O8 C18 145.89(17) . . . . ?
O4 Fe2 O8 C18 68.64(17) . . . . ?
N1 Fe2 O8 C18 -14.86(17) . . . . ?
O3 Fe2 O8 Fe2B 136.4(5) . . . . ?
O5 Fe2 O8 Fe2B 24.4(5) . . . . ?
O4 Fe2 O8 Fe2B -52.9(5) . . . . ?
N1 Fe2 O8 Fe2B -136.4(5) . . . . ?
O5 Fe2B O8 C18 152.1(5) . . . . ?
C8 Fe2B O8 C18 92.0(7) . . . . ?
O4 Fe2B O8 C18 -2.4(8) . . . . ?
N2 Fe2B O8 C18 42.7(8) . . . . ?
O5 Fe2B O8 Fe2 -120.7(10) . . . . ?
C8 Fe2B O8 Fe2 179.2(10) . . . . ?
O4 Fe2B O8 Fe2 84.8(6) . . . . ?
N2 Fe2B O8 Fe2 129.9(8) . . . . ?
Fe2 O8 C18 N4 177.33(15) . . . . ?
Fe2B O8 C18 N4 -140.7(4) . . . . ?
C19 N4 C18 O8 0.2(3) . . . . ?
C20 N4 C18 O8 177.2(2) . . . . ?
O4 Cu1 O9 C21 -90.91(17) 2 . . . ?
O4 Cu1 O9 C21 89.09(17) . . . . ?
O1 Cu1 O9 C21 -0.07(17) 2 . . . ?
O1 Cu1 O9 C21 179.93(17) . . . . ?
Cu1 O9 C21 N5 -100.4(2) . . . . ?
C23 N5 C21 O9 179.8(2) . . . . ?
C22 N5 C21 O9 -4.4(4) . . . . ?
C25 N6 C24 O10 -6(4) . . . . ?
C26 N6 C24 O10 -177.5(19) . . . . ?
C25B N6B C24B O10B 7(4) . . . . ?
C26B N6B C24B O10B 179(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065

_database_code_depnum_ccdc_archive 'CCDC 984043'
