# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2011


data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Jean-Rene Hamon'
_publ_contact_author_address     
;
Campus de Beaulieu, Bat 10C, Case 1014
Rennes
35042
;

_publ_contact_author_email       jean-rene.hamon@univ-rennes1.fr
_publ_author_name                'Jean-Rene Hamon'

# Attachment '[-C5Me5-Ru-NCMe-3].cif'

data_tmjrh00
_database_code_depnum_ccdc_archive 'CCDC 639528'
#TrackingRef '[-C5Me5-Ru-NCMe-3].cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 F12 N6 P2 Ru2'
_chemical_formula_weight         1008.84

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.3730(5)
_cell_length_b                   11.0560(3)
_cell_length_c                   19.6321(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.548(2)
_cell_angle_gamma                90.00
_cell_volume                     4070.14(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14623
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4399
_reflns_number_gt                3966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0475P)^2^+13.8607P] where P=(Fo^2^+2Fc^2^)/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         4399
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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
P1 P 0.0000 0.75518(9) 0.2500 0.01583(18) Uani 1 2 d S . .
P2 P 0.2500 0.7500 0.0000 0.01712(18) Uani 1 2 d S . .
F1 F 0.04324(15) 0.8560(2) 0.22205(12) 0.0667(8) Uani 1 1 d . . .
F2 F 0.05674(10) 0.7546(2) 0.32508(9) 0.0374(4) Uani 1 1 d . . .
F3 F 0.04325(13) 0.6528(2) 0.22214(10) 0.0544(7) Uani 1 1 d . . .
F4 F 0.24409(10) 0.72622(18) 0.07864(9) 0.0359(4) Uani 1 1 d . . .
F5 F 0.33459(9) 0.76537(19) 0.02870(10) 0.0350(4) Uani 1 1 d . . .
F6 F 0.26088(11) 0.60867(16) -0.01020(11) 0.0380(4) Uani 1 1 d . . .
Ru1 Ru 0.117560(9) 0.280997(16) 0.131596(9) 0.01129(8) Uani 1 1 d . . .
N1 N 0.07232(11) 0.44894(19) 0.09459(11) 0.0171(4) Uani 1 1 d . . .
N2 N 0.12216(11) 0.35791(19) 0.23003(11) 0.0178(4) Uani 1 1 d . . .
N3 N 0.01865(11) 0.21203(18) 0.13949(11) 0.0163(4) Uani 1 1 d . . .
C1 C 0.22359(12) 0.2944(2) 0.11833(12) 0.0137(4) Uani 1 1 d . . .
C2 C 0.21988(13) 0.1937(2) 0.16403(12) 0.0149(4) Uani 1 1 d . . .
C3 C 0.16894(13) 0.1094(2) 0.12625(12) 0.0145(4) Uani 1 1 d . . .
C4 C 0.14086(12) 0.1557(2) 0.05558(12) 0.0134(4) Uani 1 1 d . . .
C5 C 0.17492(12) 0.2689(2) 0.05103(12) 0.0136(4) Uani 1 1 d . . .
C6 C 0.27483(13) 0.3979(2) 0.13350(14) 0.0202(5) Uani 1 1 d . . .
H6A H 0.2654 0.4520 0.0940 0.030 Uiso 1 1 calc R . .
H6B H 0.3227 0.3678 0.1418 0.030 Uiso 1 1 calc R . .
H6C H 0.2693 0.4404 0.1744 0.030 Uiso 1 1 calc R . .
C7 C 0.26332(14) 0.1817(3) 0.23867(13) 0.0222(5) Uani 1 1 d . . .
H7A H 0.2935 0.2513 0.2511 0.033 Uiso 1 1 calc R . .
H7B H 0.2922 0.1102 0.2431 0.033 Uiso 1 1 calc R . .
H7C H 0.2320 0.1758 0.2695 0.033 Uiso 1 1 calc R . .
C8 C 0.15056(15) -0.0122(2) 0.15078(14) 0.0226(5) Uani 1 1 d . . .
H8A H 0.1143 -0.0494 0.1144 0.034 Uiso 1 1 calc R . .
H8B H 0.1333 -0.0025 0.1922 0.034 Uiso 1 1 calc R . .
H8C H 0.1923 -0.0624 0.1615 0.034 Uiso 1 1 calc R . .
C9 C 0.09075(14) 0.0882(2) -0.00265(13) 0.0199(5) Uani 1 1 d . . .
H9A H 0.0761 0.0146 0.0155 0.030 Uiso 1 1 calc R . .
H9B H 0.1144 0.0695 -0.0388 0.030 Uiso 1 1 calc R . .
H9C H 0.0496 0.1374 -0.0219 0.030 Uiso 1 1 calc R . .
C10 C 0.16383(13) 0.3484(2) -0.01234(12) 0.0172(5) Uani 1 1 d . . .
H10A H 0.1933 0.4191 -0.0010 0.026 Uiso 1 1 calc R . .
H10B H 0.1147 0.3722 -0.0269 0.026 Uiso 1 1 calc R . .
H10C H 0.1764 0.3050 -0.0498 0.026 Uiso 1 1 calc R . .
C11 C 0.06088(13) 0.5474(2) 0.07837(13) 0.0177(5) Uani 1 1 d . . .
C12 C 0.04878(15) 0.6744(2) 0.05863(14) 0.0226(5) Uani 1 1 d . . .
H12A H 0.0164 0.6806 0.0125 0.050 Uiso 1 1 d . . .
H12B H 0.0892 0.7106 0.0536 0.050 Uiso 1 1 d . . .
H12C H 0.0359 0.7146 0.0930 0.050 Uiso 1 1 d . . .
C13 C 0.12296(15) 0.4058(2) 0.28169(13) 0.0219(5) Uani 1 1 d . . .
C14 C 0.1241(2) 0.4680(3) 0.34737(15) 0.0359(8) Uani 1 1 d . . .
H14A H 0.1712 0.4612 0.3807 0.050 Uiso 1 1 d . . .
H14B H 0.1087 0.5420 0.3392 0.050 Uiso 1 1 d . . .
H14C H 0.0938 0.4211 0.3687 0.050 Uiso 1 1 d . . .
C15 C -0.02943(13) 0.1649(2) 0.15132(13) 0.0173(5) Uani 1 1 d . . .
C16 C -0.08906(13) 0.1026(2) 0.16843(14) 0.0205(5) Uani 1 1 d . . .
H16A H -0.1283 0.1119 0.1351 0.050 Uiso 1 1 d . . .
H16B H -0.0931 0.1203 0.2130 0.050 Uiso 1 1 d . . .
H16C H -0.0797 0.0234 0.1713 0.050 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0178(4) 0.0164(4) 0.0138(4) 0.000 0.0049(3) 0.000
P2 0.0177(4) 0.0166(4) 0.0170(4) 0.0021(3) 0.0043(3) -0.0003(3)
F1 0.1000(19) 0.0681(16) 0.0374(11) -0.0032(11) 0.0276(12) -0.0586(15)
F2 0.0330(10) 0.0537(11) 0.0197(8) -0.0071(8) -0.0041(7) -0.0074(9)
F3 0.0685(14) 0.0643(15) 0.0264(9) -0.0068(10) 0.0046(9) 0.0446(12)
F4 0.0385(10) 0.0505(12) 0.0217(9) 0.0109(8) 0.0128(8) 0.0103(8)
F5 0.0199(9) 0.0478(11) 0.0362(10) -0.0021(8) 0.0050(7) -0.0038(8)
F6 0.0467(11) 0.0201(8) 0.0486(11) -0.0016(8) 0.0144(9) 0.0028(8)
Ru1 0.01357(11) 0.01055(11) 0.01043(11) -0.00073(6) 0.00433(7) -0.00099(6)
N1 0.0194(10) 0.0174(10) 0.0157(9) -0.0005(8) 0.0069(8) 0.0013(8)
N2 0.0218(10) 0.0164(10) 0.0156(10) -0.0011(8) 0.0057(8) 0.0007(8)
N3 0.0168(10) 0.0156(10) 0.0174(10) -0.0016(7) 0.0062(8) 0.0000(8)
C1 0.0132(11) 0.0143(11) 0.0143(11) -0.0007(8) 0.0046(9) -0.0007(8)
C2 0.0149(11) 0.0156(11) 0.0148(11) 0.0008(9) 0.0049(9) 0.0024(9)
C3 0.0168(11) 0.0127(11) 0.0157(11) 0.0000(9) 0.0072(9) 0.0016(9)
C4 0.0150(11) 0.0132(10) 0.0139(11) -0.0028(9) 0.0070(8) -0.0007(9)
C5 0.0133(11) 0.0143(11) 0.0147(11) -0.0017(8) 0.0061(9) -0.0002(8)
C6 0.0188(12) 0.0193(12) 0.0226(12) -0.0033(10) 0.0053(10) -0.0051(10)
C7 0.0249(13) 0.0236(13) 0.0157(12) 0.0013(10) 0.0007(10) 0.0017(10)
C8 0.0333(15) 0.0123(11) 0.0243(13) 0.0016(10) 0.0109(11) -0.0015(10)
C9 0.0207(12) 0.0190(12) 0.0196(12) -0.0063(10) 0.0043(10) -0.0038(10)
C10 0.0198(12) 0.0188(12) 0.0143(11) 0.0023(9) 0.0071(9) -0.0004(9)
C11 0.0180(12) 0.0208(13) 0.0159(11) -0.0008(9) 0.0074(9) 0.0010(9)
C12 0.0283(13) 0.0164(12) 0.0256(13) 0.0022(10) 0.0112(11) 0.0036(10)
C13 0.0315(14) 0.0168(12) 0.0164(12) 0.0008(10) 0.0045(10) 0.0026(10)
C14 0.069(2) 0.0230(14) 0.0150(13) -0.0045(11) 0.0100(13) 0.0096(14)
C15 0.0184(12) 0.0150(11) 0.0181(11) -0.0014(9) 0.0037(9) 0.0004(9)
C16 0.0171(12) 0.0208(12) 0.0243(13) 0.0007(10) 0.0067(10) -0.0038(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
P1 F1 1.573(2) . ?
P1 F1 1.573(2) 2 ?
P1 F3 1.585(2) . ?
P1 F3 1.585(2) 2 ?
P1 F2 1.6022(17) 2 ?
P1 F2 1.6022(17) . ?
P2 F6 1.5960(17) . ?
P2 F6 1.5960(17) 7_565 ?
P2 F4 1.5984(17) . ?
P2 F4 1.5984(17) 7_565 ?
P2 F5 1.6025(17) . ?
P2 F5 1.6025(17) 7_565 ?
Ru1 N2 2.093(2) . ?
Ru1 N1 2.103(2) . ?
Ru1 N3 2.104(2) . ?
Ru1 C1 2.140(2) . ?
Ru1 C2 2.152(2) . ?
Ru1 C5 2.154(2) . ?
Ru1 C3 2.157(2) . ?
Ru1 C4 2.165(2) . ?
N1 C11 1.140(3) . ?
N2 C13 1.141(3) . ?
N3 C15 1.141(3) . ?
C1 C2 1.443(3) . ?
C1 C5 1.445(3) . ?
C1 C6 1.495(3) . ?
C2 C3 1.423(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.451(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.427(3) . ?
C4 C9 1.500(3) . ?
C5 C10 1.494(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.461(4) . ?
C12 H12A 0.9658 . ?
C12 H12B 0.9064 . ?
C12 H12C 0.8940 . ?
C13 C14 1.457(4) . ?
C14 H14A 0.9835 . ?
C14 H14B 0.8715 . ?
C14 H14C 0.9548 . ?
C15 C16 1.455(3) . ?
C16 H16A 0.8756 . ?
C16 H16B 0.9190 . ?
C16 H16C 0.8929 . ?

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
F1 P1 F1 89.8(2) . 2 ?
F1 P1 F3 90.67(15) . . ?
F1 P1 F3 179.51(17) 2 . ?
F1 P1 F3 179.51(17) . 2 ?
F1 P1 F3 90.67(15) 2 2 ?
F3 P1 F3 88.8(2) . 2 ?
F1 P1 F2 89.10(12) . 2 ?
F1 P1 F2 91.22(12) 2 2 ?
F3 P1 F2 88.83(11) . 2 ?
F3 P1 F2 90.84(11) 2 2 ?
F1 P1 F2 91.22(12) . . ?
F1 P1 F2 89.10(12) 2 . ?
F3 P1 F2 90.84(11) . . ?
F3 P1 F2 88.83(11) 2 . ?
F2 P1 F2 179.54(17) 2 . ?
F6 P2 F6 180.00(2) . 7_565 ?
F6 P2 F4 90.22(10) . . ?
F6 P2 F4 89.78(10) 7_565 . ?
F6 P2 F4 89.78(10) . 7_565 ?
F6 P2 F4 90.22(10) 7_565 7_565 ?
F4 P2 F4 180.0 . 7_565 ?
F6 P2 F5 89.56(10) . . ?
F6 P2 F5 90.44(10) 7_565 . ?
F4 P2 F5 89.59(10) . . ?
F4 P2 F5 90.41(10) 7_565 . ?
F6 P2 F5 90.44(10) . 7_565 ?
F6 P2 F5 89.56(10) 7_565 7_565 ?
F4 P2 F5 90.41(10) . 7_565 ?
F4 P2 F5 89.59(10) 7_565 7_565 ?
F5 P2 F5 179.999(1) . 7_565 ?
N2 Ru1 N1 82.97(8) . . ?
N2 Ru1 N3 84.70(8) . . ?
N1 Ru1 N3 92.13(8) . . ?
N2 Ru1 C1 105.35(9) . . ?
N1 Ru1 C1 103.08(8) . . ?
N3 Ru1 C1 162.57(8) . . ?
N2 Ru1 C2 94.96(9) . . ?
N1 Ru1 C2 140.43(9) . . ?
N3 Ru1 C2 127.16(9) . . ?
C1 Ru1 C2 39.28(9) . . ?
N2 Ru1 C5 142.51(9) . . ?
N1 Ru1 C5 92.78(8) . . ?
N3 Ru1 C5 132.77(9) . . ?
C1 Ru1 C5 39.34(9) . . ?
C2 Ru1 C5 65.32(9) . . ?
N2 Ru1 C3 119.28(9) . . ?
N1 Ru1 C3 156.48(8) . . ?
N3 Ru1 C3 97.17(8) . . ?
C1 Ru1 C3 65.56(9) . . ?
C2 Ru1 C3 38.57(9) . . ?
C5 Ru1 C3 65.16(9) . . ?
N2 Ru1 C4 158.21(9) . . ?
N1 Ru1 C4 117.88(8) . . ?
N3 Ru1 C4 99.81(8) . . ?
C1 Ru1 C4 65.65(9) . . ?
C2 Ru1 C4 65.24(9) . . ?
C5 Ru1 C4 38.60(8) . . ?
C3 Ru1 C4 39.21(9) . . ?
C11 N1 Ru1 167.0(2) . . ?
C13 N2 Ru1 176.0(2) . . ?
C15 N3 Ru1 170.3(2) . . ?
C2 C1 C5 107.1(2) . . ?
C2 C1 C6 126.9(2) . . ?
C5 C1 C6 125.4(2) . . ?
C2 C1 Ru1 70.83(13) . . ?
C5 C1 Ru1 70.85(13) . . ?
C6 C1 Ru1 129.68(17) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 C7 126.6(2) . . ?
C1 C2 C7 124.9(2) . . ?
C3 C2 Ru1 70.92(13) . . ?
C1 C2 Ru1 69.89(13) . . ?
C7 C2 Ru1 125.27(17) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 C8 127.5(2) . . ?
C4 C3 C8 124.1(2) . . ?
C2 C3 Ru1 70.51(13) . . ?
C4 C3 Ru1 70.68(13) . . ?
C8 C3 Ru1 128.50(17) . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 C9 127.5(2) . . ?
C3 C4 C9 124.7(2) . . ?
C5 C4 Ru1 70.27(13) . . ?
C3 C4 Ru1 70.11(13) . . ?
C9 C4 Ru1 129.55(17) . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 C10 126.6(2) . . ?
C1 C5 C10 124.8(2) . . ?
C4 C5 Ru1 71.13(13) . . ?
C1 C5 Ru1 69.80(13) . . ?
C10 C5 Ru1 125.59(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 178.0(3) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 111.6 . . ?
H12A C12 H12B 104.0 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 115.7 . . ?
H12B C12 H12C 106.0 . . ?
N2 C13 C14 179.5(3) . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 114.3 . . ?
C13 C14 H14C 104.9 . . ?
H14A C14 H14C 103.7 . . ?
H14B C14 H14C 111.8 . . ?
N3 C15 C16 178.0(3) . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 112.4 . . ?
H16A C16 H16B 114.9 . . ?
C15 C16 H16C 108.6 . . ?
H16A C16 H16C 106.7 . . ?
H16B C16 H16C 102.3 . . ?

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
N2 Ru1 N1 C11 77.0(9) . . . . ?
N3 Ru1 N1 C11 161.3(9) . . . . ?
C1 Ru1 N1 C11 -27.2(9) . . . . ?
C2 Ru1 N1 C11 -12.3(9) . . . . ?
C5 Ru1 N1 C11 -65.6(9) . . . . ?
C3 Ru1 N1 C11 -85.2(9) . . . . ?
C4 Ru1 N1 C11 -96.4(9) . . . . ?
N1 Ru1 N2 C13 0(3) . . . . ?
N3 Ru1 N2 C13 -93(3) . . . . ?
C1 Ru1 N2 C13 101(3) . . . . ?
C2 Ru1 N2 C13 140(3) . . . . ?
C5 Ru1 N2 C13 85(3) . . . . ?
C3 Ru1 N2 C13 171(3) . . . . ?
C4 Ru1 N2 C13 163(3) . . . . ?
N2 Ru1 N3 C15 -67.6(12) . . . . ?
N1 Ru1 N3 C15 -150.3(12) . . . . ?
C1 Ru1 N3 C15 58.7(13) . . . . ?
C2 Ru1 N3 C15 24.6(12) . . . . ?
C5 Ru1 N3 C15 113.9(12) . . . . ?
C3 Ru1 N3 C15 51.3(12) . . . . ?
C4 Ru1 N3 C15 90.9(12) . . . . ?
N2 Ru1 C1 C2 78.82(14) . . . . ?
N1 Ru1 C1 C2 165.01(13) . . . . ?
N3 Ru1 C1 C2 -44.8(3) . . . . ?
C5 Ru1 C1 C2 -116.82(19) . . . . ?
C3 Ru1 C1 C2 -36.80(13) . . . . ?
C4 Ru1 C1 C2 -80.04(14) . . . . ?
N2 Ru1 C1 C5 -164.36(13) . . . . ?
N1 Ru1 C1 C5 -78.17(14) . . . . ?
N3 Ru1 C1 C5 72.0(3) . . . . ?
C2 Ru1 C1 C5 116.82(19) . . . . ?
C3 Ru1 C1 C5 80.02(14) . . . . ?
C4 Ru1 C1 C5 36.77(13) . . . . ?
N2 Ru1 C1 C6 -43.7(2) . . . . ?
N1 Ru1 C1 C6 42.4(2) . . . . ?
N3 Ru1 C1 C6 -167.4(2) . . . . ?
C2 Ru1 C1 C6 -122.6(3) . . . . ?
C5 Ru1 C1 C6 120.6(3) . . . . ?
C3 Ru1 C1 C6 -159.4(2) . . . . ?
C4 Ru1 C1 C6 157.4(2) . . . . ?
C5 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C2 C3 -173.6(2) . . . . ?
Ru1 C1 C2 C3 60.67(16) . . . . ?
C5 C1 C2 C7 178.5(2) . . . . ?
C6 C1 C2 C7 6.1(4) . . . . ?
Ru1 C1 C2 C7 -119.6(2) . . . . ?
C5 C1 C2 Ru1 -61.92(16) . . . . ?
C6 C1 C2 Ru1 125.8(2) . . . . ?
N2 Ru1 C2 C3 132.73(14) . . . . ?
N1 Ru1 C2 C3 -142.30(14) . . . . ?
N3 Ru1 C2 C3 45.63(17) . . . . ?
C1 Ru1 C2 C3 -119.0(2) . . . . ?
C5 Ru1 C2 C3 -80.49(14) . . . . ?
C4 Ru1 C2 C3 -37.81(13) . . . . ?
N2 Ru1 C2 C1 -108.27(14) . . . . ?
N1 Ru1 C2 C1 -23.3(2) . . . . ?
N3 Ru1 C2 C1 164.63(13) . . . . ?
C5 Ru1 C2 C1 38.51(13) . . . . ?
C3 Ru1 C2 C1 119.0(2) . . . . ?
C4 Ru1 C2 C1 81.19(14) . . . . ?
N2 Ru1 C2 C7 10.9(2) . . . . ?
N1 Ru1 C2 C7 95.9(2) . . . . ?
N3 Ru1 C2 C7 -76.2(2) . . . . ?
C1 Ru1 C2 C7 119.2(3) . . . . ?
C5 Ru1 C2 C7 157.7(2) . . . . ?
C3 Ru1 C2 C7 -121.8(3) . . . . ?
C4 Ru1 C2 C7 -159.6(2) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C7 C2 C3 C4 -178.8(2) . . . . ?
Ru1 C2 C3 C4 60.97(16) . . . . ?
C1 C2 C3 C8 175.9(2) . . . . ?
C7 C2 C3 C8 -3.8(4) . . . . ?
Ru1 C2 C3 C8 -124.1(2) . . . . ?
C1 C2 C3 Ru1 -60.03(16) . . . . ?
C7 C2 C3 Ru1 120.3(2) . . . . ?
N2 Ru1 C3 C2 -57.03(16) . . . . ?
N1 Ru1 C3 C2 102.5(2) . . . . ?
N3 Ru1 C3 C2 -144.95(14) . . . . ?
C1 Ru1 C3 C2 37.47(14) . . . . ?
C5 Ru1 C3 C2 80.94(14) . . . . ?
C4 Ru1 C3 C2 118.30(19) . . . . ?
N2 Ru1 C3 C4 -175.33(12) . . . . ?
N1 Ru1 C3 C4 -15.8(3) . . . . ?
N3 Ru1 C3 C4 96.75(14) . . . . ?
C1 Ru1 C3 C4 -80.83(14) . . . . ?
C2 Ru1 C3 C4 -118.30(19) . . . . ?
C5 Ru1 C3 C4 -37.36(13) . . . . ?
N2 Ru1 C3 C8 65.9(2) . . . . ?
N1 Ru1 C3 C8 -134.5(2) . . . . ?
N3 Ru1 C3 C8 -22.0(2) . . . . ?
C1 Ru1 C3 C8 160.4(2) . . . . ?
C2 Ru1 C3 C8 123.0(3) . . . . ?
C5 Ru1 C3 C8 -156.1(2) . . . . ?
C4 Ru1 C3 C8 -118.7(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C8 C3 C4 C5 -175.4(2) . . . . ?
Ru1 C3 C4 C5 60.60(16) . . . . ?
C2 C3 C4 C9 174.2(2) . . . . ?
C8 C3 C4 C9 -1.0(4) . . . . ?
Ru1 C3 C4 C9 -125.0(2) . . . . ?
C2 C3 C4 Ru1 -60.86(16) . . . . ?
C8 C3 C4 Ru1 124.0(2) . . . . ?
N2 Ru1 C4 C5 -107.0(2) . . . . ?
N1 Ru1 C4 C5 54.91(16) . . . . ?
N3 Ru1 C4 C5 152.62(14) . . . . ?
C1 Ru1 C4 C5 -37.47(14) . . . . ?
C2 Ru1 C4 C5 -80.84(15) . . . . ?
C3 Ru1 C4 C5 -118.04(19) . . . . ?
N2 Ru1 C4 C3 11.0(3) . . . . ?
N1 Ru1 C4 C3 172.96(13) . . . . ?
N3 Ru1 C4 C3 -89.33(14) . . . . ?
C1 Ru1 C4 C3 80.57(14) . . . . ?
C2 Ru1 C4 C3 37.20(13) . . . . ?
C5 Ru1 C4 C3 118.04(19) . . . . ?
N2 Ru1 C4 C9 130.1(2) . . . . ?
N1 Ru1 C4 C9 -68.0(2) . . . . ?
N3 Ru1 C4 C9 29.7(2) . . . . ?
C1 Ru1 C4 C9 -160.4(2) . . . . ?
C2 Ru1 C4 C9 156.3(2) . . . . ?
C5 Ru1 C4 C9 -122.9(3) . . . . ?
C3 Ru1 C4 C9 119.1(3) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C9 C4 C5 C1 -174.8(2) . . . . ?
Ru1 C4 C5 C1 59.98(16) . . . . ?
C3 C4 C5 C10 178.7(2) . . . . ?
C9 C4 C5 C10 4.5(4) . . . . ?
Ru1 C4 C5 C10 -120.8(2) . . . . ?
C3 C4 C5 Ru1 -60.50(16) . . . . ?
C9 C4 C5 Ru1 125.3(2) . . . . ?
C2 C1 C5 C4 1.1(3) . . . . ?
C6 C1 C5 C4 173.6(2) . . . . ?
Ru1 C1 C5 C4 -60.81(16) . . . . ?
C2 C1 C5 C10 -178.1(2) . . . . ?
C6 C1 C5 C10 -5.7(4) . . . . ?
Ru1 C1 C5 C10 120.0(2) . . . . ?
C2 C1 C5 Ru1 61.90(16) . . . . ?
C6 C1 C5 Ru1 -125.6(2) . . . . ?
N2 Ru1 C5 C4 144.33(15) . . . . ?
N1 Ru1 C5 C4 -133.60(14) . . . . ?
N3 Ru1 C5 C4 -38.12(18) . . . . ?
C1 Ru1 C5 C4 119.0(2) . . . . ?
C2 Ru1 C5 C4 80.60(15) . . . . ?
C3 Ru1 C5 C4 37.94(14) . . . . ?
N2 Ru1 C5 C1 25.3(2) . . . . ?
N1 Ru1 C5 C1 107.35(14) . . . . ?
N3 Ru1 C5 C1 -157.17(13) . . . . ?
C2 Ru1 C5 C1 -38.45(13) . . . . ?
C3 Ru1 C5 C1 -81.11(14) . . . . ?
C4 Ru1 C5 C1 -119.0(2) . . . . ?
N2 Ru1 C5 C10 -93.7(2) . . . . ?
N1 Ru1 C5 C10 -11.6(2) . . . . ?
N3 Ru1 C5 C10 83.9(2) . . . . ?
C1 Ru1 C5 C10 -119.0(3) . . . . ?
C2 Ru1 C5 C10 -157.4(2) . . . . ?
C3 Ru1 C5 C10 159.9(2) . . . . ?
C4 Ru1 C5 C10 122.0(3) . . . . ?
Ru1 N1 C11 C12 -5(9) . . . . ?
Ru1 N2 C13 C14 -32(36) . . . . ?
Ru1 N3 C15 C16 2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.088

# Attachment 'Complex-3.cif'

data_tmjrh10
_database_code_depnum_ccdc_archive 'CCDC 640764'
#TrackingRef 'Complex-3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Br Cu Fe N2 O3'
_chemical_formula_weight         636.80

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'
Br Br -0.2901 2.4595 '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                   8.4612(4)
_cell_length_b                   21.2485(9)
_cell_length_c                   13.5664(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.226(3)
_cell_angle_gamma                90.00
_cell_volume                     2438.52(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22404
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         32.59
_reflns_number_total             7762
_reflns_number_gt                3989
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'

_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7762
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   0.642
_refine_ls_restrained_S_all      0.642
_refine_ls_shift/su_max          0.995
_refine_ls_shift/su_mean         0.019

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 0.07043(4) 0.28946(2) 0.58874(3) 0.01642(10) Uani 1 1 d . . .
Br1 Br -0.88977(4) -0.062250(17) 0.24925(3) 0.03146(10) Uani 1 1 d . . .
Cu1 Cu -0.45879(4) 0.138167(17) 0.60025(3) 0.01620(9) Uani 1 1 d . . .
O1 O -0.3037(2) 0.20055(9) 0.56494(14) 0.0181(4) Uani 1 1 d . . .
O2 O -0.4637(2) 0.11602(9) 0.46440(14) 0.0180(4) Uani 1 1 d . . .
N1 N -0.4640(3) 0.15949(11) 0.73850(17) 0.0146(5) Uani 1 1 d . . .
N2 N -0.6136(3) 0.07403(11) 0.63921(18) 0.0156(5) Uani 1 1 d . . .
C1 C 0.1257(4) 0.20019(15) 0.6324(3) 0.0262(7) Uani 1 1 d . . .
H1 H 0.0615 0.1649 0.6255 0.031 Uiso 1 1 calc R . .
C2 C 0.2382(4) 0.22143(15) 0.5619(2) 0.0253(7) Uani 1 1 d . . .
H2 H 0.2603 0.2023 0.5021 0.030 Uiso 1 1 calc R . .
C3 C 0.3092(3) 0.27676(16) 0.6000(2) 0.0265(8) Uani 1 1 d . . .
H3 H 0.3860 0.3009 0.5698 0.032 Uiso 1 1 calc R . .
C4 C 0.2413(4) 0.28874(17) 0.6933(2) 0.0282(8) Uani 1 1 d . . .
H4 H 0.2670 0.3223 0.7346 0.034 Uiso 1 1 calc R . .
C5 C 0.1283(4) 0.24146(17) 0.7135(2) 0.0288(8) Uani 1 1 d . . .
H5 H 0.0675 0.2383 0.7696 0.035 Uiso 1 1 calc R . .
C6 C -0.1061(3) 0.35186(14) 0.6218(2) 0.0204(6) Uani 1 1 d . . .
H6 H -0.1325 0.3668 0.6838 0.024 Uiso 1 1 calc R . .
C7 C 0.0043(4) 0.38026(15) 0.5559(2) 0.0240(7) Uani 1 1 d . . .
H7 H 0.0610 0.4170 0.5685 0.029 Uiso 1 1 calc R . .
C8 C 0.0133(3) 0.34392(15) 0.4690(2) 0.0225(7) Uani 1 1 d . . .
H8 H 0.0767 0.3520 0.4153 0.027 Uiso 1 1 calc R . .
C9 C -0.0928(3) 0.29277(15) 0.4793(2) 0.0193(6) Uani 1 1 d . . .
H9 H -0.1119 0.2616 0.4325 0.023 Uiso 1 1 calc R . .
C10 C -0.1674(3) 0.29687(14) 0.5752(2) 0.0172(6) Uani 1 1 d . . .
C11 C -0.2732(3) 0.24826(14) 0.6197(2) 0.0168(6) Uani 1 1 d . . .
C12 C -0.3344(3) 0.25810(14) 0.7143(2) 0.0180(6) Uani 1 1 d . . .
H12 H -0.3103 0.2967 0.7434 0.022 Uiso 1 1 calc R . .
C13 C -0.4277(3) 0.21688(14) 0.7707(2) 0.0158(6) Uani 1 1 d . . .
C14 C -0.4925(3) 0.24228(15) 0.8668(2) 0.0210(7) Uani 1 1 d . . .
H14A H -0.5532 0.2101 0.8982 0.031 Uiso 1 1 calc R . .
H14B H -0.5588 0.2780 0.8530 0.031 Uiso 1 1 calc R . .
H14C H -0.4063 0.2547 0.9097 0.031 Uiso 1 1 calc R . .
C15 C -0.5416(3) 0.11341(14) 0.7958(2) 0.0157(6) Uani 1 1 d . . .
C16 C -0.5274(3) 0.10490(15) 0.8976(2) 0.0213(7) Uani 1 1 d . . .
H16 H -0.4613 0.1315 0.9340 0.026 Uiso 1 1 calc R . .
C17 C -0.6090(4) 0.05800(16) 0.9459(2) 0.0240(7) Uani 1 1 d . . .
H17 H -0.5996 0.0547 1.0142 0.029 Uiso 1 1 calc R . .
C18 C -0.7036(4) 0.01632(15) 0.8946(2) 0.0242(7) Uani 1 1 d . . .
H18 H -0.7614 -0.0141 0.9275 0.029 Uiso 1 1 calc R . .
C19 C -0.7110(3) 0.02059(14) 0.7927(2) 0.0212(7) Uani 1 1 d . . .
H19 H -0.7706 -0.0085 0.7567 0.025 Uiso 1 1 calc R . .
C20 C -0.6292(3) 0.06851(13) 0.7427(2) 0.0151(6) Uani 1 1 d . . .
C21 C -0.6900(3) 0.03762(14) 0.5800(2) 0.0184(6) Uani 1 1 d . . .
H21 H -0.7612 0.0093 0.6067 0.022 Uiso 1 1 calc R . .
C22 C -0.6722(3) 0.03783(14) 0.4741(2) 0.0177(6) Uani 1 1 d . . .
C23 C -0.7673(3) -0.00393(14) 0.4213(2) 0.0196(6) Uani 1 1 d . . .
H23 H -0.8370 -0.0301 0.4540 0.023 Uiso 1 1 calc R . .
C24 C -0.7578(3) -0.00637(14) 0.3203(2) 0.0215(7) Uani 1 1 d . . .
C25 C -0.6547(4) 0.03232(14) 0.2681(2) 0.0215(7) Uani 1 1 d . . .
H25 H -0.6519 0.0300 0.1997 0.026 Uiso 1 1 calc R . .
C26 C -0.5589(3) 0.07322(14) 0.3179(2) 0.0194(6) Uani 1 1 d . . .
H26 H -0.4901 0.0987 0.2832 0.023 Uiso 1 1 calc R . .
C27 C -0.5625(3) 0.07739(13) 0.4219(2) 0.0173(6) Uani 1 1 d . . .
O30 O 0.8191(3) 0.10576(13) 0.36003(19) 0.0369(6) Uani 1 1 d . . .
H30D H 0.748(5) 0.112(2) 0.399(3) 0.050 Uiso 1 1 d . . .
C30 C 0.9629(5) 0.1264(2) 0.3960(3) 0.0378(9) Uani 1 1 d . . .
H30A H 1.033(5) 0.095(2) 0.392(3) 0.050 Uiso 1 1 d . . .
H30B H 0.951(5) 0.1433(19) 0.461(3) 0.050 Uiso 1 1 d . . .
H30C H 1.003(5) 0.156(2) 0.356(3) 0.050 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01252(19) 0.0179(2) 0.0188(2) 0.00261(18) -0.00004(16) 0.00049(16)
Br1 0.02767(17) 0.0338(2) 0.0324(2) -0.00832(16) -0.01134(14) -0.00480(15)
Cu1 0.01869(17) 0.01578(18) 0.01411(18) -0.00122(15) -0.00037(13) -0.00080(14)
O1 0.0175(10) 0.0210(11) 0.0158(11) -0.0029(9) 0.0000(8) -0.0028(8)
O2 0.0233(10) 0.0167(11) 0.0140(10) -0.0016(8) -0.0006(8) -0.0026(8)
N1 0.0148(11) 0.0169(13) 0.0122(12) -0.0014(9) -0.0014(9) 0.0006(9)
N2 0.0180(12) 0.0121(12) 0.0165(13) 0.0016(10) 0.0007(10) 0.0029(9)
C1 0.0213(15) 0.0210(17) 0.036(2) 0.0092(15) -0.0024(14) 0.0023(13)
C2 0.0236(15) 0.0253(18) 0.0271(18) 0.0002(14) -0.0004(13) 0.0094(13)
C3 0.0102(13) 0.036(2) 0.0332(19) 0.0098(15) -0.0002(12) 0.0005(13)
C4 0.0228(16) 0.035(2) 0.0261(18) -0.0030(15) -0.0103(13) 0.0068(15)
C5 0.0236(16) 0.041(2) 0.0216(17) 0.0129(15) -0.0002(13) 0.0072(15)
C6 0.0183(14) 0.0202(17) 0.0227(16) -0.0008(13) -0.0005(12) 0.0036(12)
C7 0.0224(15) 0.0174(16) 0.0320(19) 0.0050(14) -0.0021(13) 0.0003(12)
C8 0.0185(15) 0.0246(17) 0.0245(17) 0.0109(13) 0.0003(12) 0.0019(12)
C9 0.0172(14) 0.0234(16) 0.0172(15) 0.0038(13) -0.0031(11) -0.0010(12)
C10 0.0117(13) 0.0199(16) 0.0199(15) 0.0027(12) -0.0031(11) 0.0015(11)
C11 0.0103(12) 0.0195(16) 0.0205(16) 0.0037(12) -0.0024(11) 0.0022(11)
C12 0.0138(13) 0.0189(16) 0.0211(16) -0.0049(12) -0.0017(11) -0.0006(11)
C13 0.0138(13) 0.0194(15) 0.0140(14) 0.0001(12) -0.0027(10) 0.0019(11)
C14 0.0197(14) 0.0227(17) 0.0205(16) -0.0046(13) 0.0014(12) -0.0010(12)
C15 0.0139(13) 0.0192(15) 0.0142(14) 0.0007(12) 0.0023(11) 0.0043(11)
C16 0.0247(15) 0.0213(16) 0.0179(16) -0.0007(13) -0.0029(12) 0.0027(13)
C17 0.0323(17) 0.0282(18) 0.0115(15) 0.0033(13) 0.0029(13) 0.0078(14)
C18 0.0266(16) 0.0216(17) 0.0246(17) 0.0046(14) 0.0060(13) 0.0001(13)
C19 0.0206(15) 0.0195(16) 0.0237(17) 0.0003(13) 0.0022(12) 0.0042(12)
C20 0.0156(13) 0.0145(14) 0.0152(14) 0.0007(11) 0.0010(11) 0.0047(11)
C21 0.0172(14) 0.0166(15) 0.0212(16) 0.0024(12) -0.0021(12) -0.0004(12)
C22 0.0193(14) 0.0147(15) 0.0189(16) -0.0025(12) -0.0023(12) 0.0001(12)
C23 0.0165(14) 0.0170(16) 0.0251(17) -0.0001(13) -0.0023(12) 0.0010(12)
C24 0.0207(15) 0.0194(16) 0.0240(17) -0.0057(13) -0.0099(13) 0.0022(12)
C25 0.0277(16) 0.0210(16) 0.0156(15) -0.0011(12) -0.0060(12) 0.0050(13)
C26 0.0234(15) 0.0158(16) 0.0190(16) 0.0005(12) -0.0014(12) 0.0012(12)
C27 0.0213(14) 0.0135(14) 0.0168(15) 0.0002(11) -0.0023(11) 0.0074(12)
O30 0.0323(14) 0.0501(17) 0.0285(15) -0.0098(12) 0.0094(11) -0.0127(13)
C30 0.031(2) 0.040(3) 0.042(2) -0.001(2) 0.0012(17) 0.0006(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds 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
Fe1 C4 2.004(3) . ?
Fe1 C9 2.007(3) . ?
Fe1 C10 2.023(3) . ?
Fe1 C5 2.027(3) . ?
Fe1 C1 2.039(3) . ?
Fe1 C3 2.041(3) . ?
Fe1 C8 2.044(3) . ?
Fe1 C6 2.054(3) . ?
Fe1 C7 2.055(3) . ?
Fe1 C2 2.064(3) . ?
Br1 C24 1.881(3) . ?
Cu1 O2 1.902(2) . ?
Cu1 O1 1.933(2) . ?
Cu1 N1 1.931(2) . ?
Cu1 N2 1.970(2) . ?
O1 C11 1.280(3) . ?
O2 C27 1.298(3) . ?
N1 C13 1.329(4) . ?
N1 C15 1.420(4) . ?
N2 C21 1.280(4) . ?
N2 C20 1.418(4) . ?
C1 C5 1.407(5) . ?
C1 C2 1.437(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.413(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.422(4) . ?
C6 C7 1.440(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.460(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.502(4) . ?
C11 C12 1.410(4) . ?
C12 C13 1.415(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.523(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.395(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.449(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 C27 1.448(4) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(4) . ?
C25 C26 1.359(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.415(4) . ?
C26 H26 0.9300 . ?
O30 C30 1.373(4) . ?
O30 H30D 0.82(4) . ?
C30 H30A 0.89(4) . ?
C30 H30B 0.96(4) . ?
C30 H30C 0.90(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
C4 Fe1 C9 176.92(14) . . ?
C4 Fe1 C10 140.01(13) . . ?
C9 Fe1 C10 42.48(12) . . ?
C4 Fe1 C5 41.17(13) . . ?
C9 Fe1 C5 141.74(13) . . ?
C10 Fe1 C5 109.70(12) . . ?
C4 Fe1 C1 68.27(14) . . ?
C9 Fe1 C1 113.41(13) . . ?
C10 Fe1 C1 108.69(12) . . ?
C5 Fe1 C1 40.49(13) . . ?
C4 Fe1 C3 41.23(13) . . ?
C9 Fe1 C3 136.44(13) . . ?
C10 Fe1 C3 176.74(13) . . ?
C5 Fe1 C3 69.51(13) . . ?
C1 Fe1 C3 68.57(13) . . ?
C4 Fe1 C8 136.20(14) . . ?
C9 Fe1 C8 40.99(12) . . ?
C10 Fe1 C8 70.47(12) . . ?
C5 Fe1 C8 175.70(14) . . ?
C1 Fe1 C8 143.77(14) . . ?
C3 Fe1 C8 110.57(13) . . ?
C4 Fe1 C6 111.53(13) . . ?
C9 Fe1 C6 69.32(12) . . ?
C10 Fe1 C6 40.81(11) . . ?
C5 Fe1 C6 107.83(13) . . ?
C1 Fe1 C6 134.48(13) . . ?
C3 Fe1 C6 142.40(13) . . ?
C8 Fe1 C6 69.35(13) . . ?
C4 Fe1 C7 110.47(13) . . ?
C9 Fe1 C7 68.08(13) . . ?
C10 Fe1 C7 68.99(12) . . ?
C5 Fe1 C7 135.51(14) . . ?
C1 Fe1 C7 175.06(14) . . ?
C3 Fe1 C7 113.89(13) . . ?
C8 Fe1 C7 40.29(12) . . ?
C6 Fe1 C7 41.02(12) . . ?
C4 Fe1 C2 68.36(13) . . ?
C9 Fe1 C2 111.04(13) . . ?
C10 Fe1 C2 136.47(13) . . ?
C5 Fe1 C2 68.92(13) . . ?
C1 Fe1 C2 40.99(13) . . ?
C3 Fe1 C2 40.28(13) . . ?
C8 Fe1 C2 114.09(13) . . ?
C6 Fe1 C2 175.42(13) . . ?
C7 Fe1 C2 143.54(13) . . ?
O2 Cu1 O1 86.02(8) . . ?
O2 Cu1 N1 177.32(9) . . ?
O1 Cu1 N1 96.28(9) . . ?
O2 Cu1 N2 95.04(9) . . ?
O1 Cu1 N2 178.55(9) . . ?
N1 Cu1 N2 82.69(10) . . ?
C11 O1 Cu1 121.92(19) . . ?
C27 O2 Cu1 125.98(19) . . ?
C13 N1 C15 124.0(2) . . ?
C13 N1 Cu1 121.7(2) . . ?
C15 N1 Cu1 112.97(18) . . ?
C21 N2 C20 121.0(3) . . ?
C21 N2 Cu1 125.4(2) . . ?
C20 N2 Cu1 113.54(18) . . ?
C5 C1 C2 109.0(3) . . ?
C5 C1 Fe1 69.31(18) . . ?
C2 C1 Fe1 70.45(18) . . ?
C5 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
Fe1 C1 H1 126.3 . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 Fe1 68.98(18) . . ?
C1 C2 Fe1 68.56(17) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 127.7 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 Fe1 70.75(17) . . ?
C4 C3 Fe1 68.00(17) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 Fe1 70.29(17) . . ?
C3 C4 Fe1 70.77(17) . . ?
C5 C4 H4 125.3 . . ?
C3 C4 H4 125.3 . . ?
Fe1 C4 H4 125.2 . . ?
C1 C5 C4 106.9(3) . . ?
C1 C5 Fe1 70.20(18) . . ?
C4 C5 Fe1 68.54(18) . . ?
C1 C5 H5 126.6 . . ?
C4 C5 H5 126.6 . . ?
Fe1 C5 H5 126.3 . . ?
C10 C6 C7 107.7(3) . . ?
C10 C6 Fe1 68.44(16) . . ?
C7 C6 Fe1 69.54(17) . . ?
C10 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Fe1 C6 H6 127.4 . . ?
C8 C7 C6 109.7(3) . . ?
C8 C7 Fe1 69.42(17) . . ?
C6 C7 Fe1 69.44(17) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
Fe1 C7 H7 127.6 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 Fe1 70.29(17) . . ?
C9 C8 Fe1 68.12(16) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 109.2(3) . . ?
C8 C9 Fe1 70.89(16) . . ?
C10 C9 Fe1 69.35(15) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 106.5(3) . . ?
C6 C10 C11 127.0(3) . . ?
C9 C10 C11 126.1(3) . . ?
C6 C10 Fe1 70.75(16) . . ?
C9 C10 Fe1 68.17(15) . . ?
C11 C10 Fe1 120.65(19) . . ?
O1 C11 C12 124.9(3) . . ?
O1 C11 C10 115.2(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C13 128.4(3) . . ?
C11 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
N1 C13 C12 121.2(3) . . ?
N1 C13 C14 121.4(3) . . ?
C12 C13 C14 117.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.0(3) . . ?
C16 C15 N1 126.9(3) . . ?
C20 C15 N1 115.8(2) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 N2 113.2(2) . . ?
C19 C20 N2 126.3(3) . . ?
N2 C21 C22 124.0(3) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 116.0(3) . . ?
C23 C22 C27 119.4(3) . . ?
C21 C22 C27 124.6(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 Br1 119.2(2) . . ?
C25 C24 Br1 118.7(2) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O2 C27 C26 117.1(3) . . ?
O2 C27 C22 124.3(3) . . ?
C26 C27 C22 118.6(3) . . ?
C30 O30 H30D 112(3) . . ?
O30 C30 H30A 109(3) . . ?
O30 C30 H30B 110(2) . . ?
H30A C30 H30B 115(4) . . ?
O30 C30 H30C 110(3) . . ?
H30A C30 H30C 103(4) . . ?
H30B C30 H30C 110(4) . . ?

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 Cu1 O1 C11 159.9(2) . . . . ?
N1 Cu1 O1 C11 -18.7(2) . . . . ?
N2 Cu1 O1 C11 -63(4) . . . . ?
O1 Cu1 O2 C27 -171.8(2) . . . . ?
N1 Cu1 O2 C27 -22(2) . . . . ?
N2 Cu1 O2 C27 9.2(2) . . . . ?
O2 Cu1 N1 C13 -123(2) . . . . ?
O1 Cu1 N1 C13 26.3(2) . . . . ?
N2 Cu1 N1 C13 -154.7(2) . . . . ?
O2 Cu1 N1 C15 44(2) . . . . ?
O1 Cu1 N1 C15 -166.62(17) . . . . ?
N2 Cu1 N1 C15 12.35(18) . . . . ?
O2 Cu1 N2 C21 -5.1(2) . . . . ?
O1 Cu1 N2 C21 -142(4) . . . . ?
N1 Cu1 N2 C21 173.5(2) . . . . ?
O2 Cu1 N2 C20 171.64(18) . . . . ?
O1 Cu1 N2 C20 35(4) . . . . ?
N1 Cu1 N2 C20 -9.78(18) . . . . ?
C4 Fe1 C1 C5 38.64(19) . . . . ?
C9 Fe1 C1 C5 -144.15(19) . . . . ?
C10 Fe1 C1 C5 -98.7(2) . . . . ?
C3 Fe1 C1 C5 83.1(2) . . . . ?
C8 Fe1 C1 C5 179.0(2) . . . . ?
C6 Fe1 C1 C5 -60.7(2) . . . . ?
C7 Fe1 C1 C5 -37.5(15) . . . . ?
C2 Fe1 C1 C5 120.2(3) . . . . ?
C4 Fe1 C1 C2 -81.6(2) . . . . ?
C9 Fe1 C1 C2 95.6(2) . . . . ?
C10 Fe1 C1 C2 141.04(18) . . . . ?
C5 Fe1 C1 C2 -120.2(3) . . . . ?
C3 Fe1 C1 C2 -37.08(19) . . . . ?
C8 Fe1 C1 C2 58.8(3) . . . . ?
C6 Fe1 C1 C2 179.08(18) . . . . ?
C7 Fe1 C1 C2 -157.8(14) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
Fe1 C1 C2 C3 58.2(2) . . . . ?
C5 C1 C2 Fe1 -58.8(2) . . . . ?
C4 Fe1 C2 C3 -38.4(2) . . . . ?
C9 Fe1 C2 C3 138.33(19) . . . . ?
C10 Fe1 C2 C3 -179.62(19) . . . . ?
C5 Fe1 C2 C3 -82.8(2) . . . . ?
C1 Fe1 C2 C3 -119.8(3) . . . . ?
C8 Fe1 C2 C3 93.9(2) . . . . ?
C6 Fe1 C2 C3 -128.0(15) . . . . ?
C7 Fe1 C2 C3 57.1(3) . . . . ?
C4 Fe1 C2 C1 81.3(2) . . . . ?
C9 Fe1 C2 C1 -101.9(2) . . . . ?
C10 Fe1 C2 C1 -59.9(3) . . . . ?
C5 Fe1 C2 C1 36.97(19) . . . . ?
C3 Fe1 C2 C1 119.8(3) . . . . ?
C8 Fe1 C2 C1 -146.36(19) . . . . ?
C6 Fe1 C2 C1 -8.3(16) . . . . ?
C7 Fe1 C2 C1 176.9(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
Fe1 C2 C3 C4 58.4(2) . . . . ?
C1 C2 C3 Fe1 -57.9(2) . . . . ?
C4 Fe1 C3 C2 118.8(3) . . . . ?
C9 Fe1 C3 C2 -64.2(3) . . . . ?
C10 Fe1 C3 C2 5(2) . . . . ?
C5 Fe1 C3 C2 81.2(2) . . . . ?
C1 Fe1 C3 C2 37.7(2) . . . . ?
C8 Fe1 C3 C2 -103.4(2) . . . . ?
C6 Fe1 C3 C2 174.1(2) . . . . ?
C7 Fe1 C3 C2 -146.9(2) . . . . ?
C9 Fe1 C3 C4 177.0(2) . . . . ?
C10 Fe1 C3 C4 -114(2) . . . . ?
C5 Fe1 C3 C4 -37.6(2) . . . . ?
C1 Fe1 C3 C4 -81.1(2) . . . . ?
C8 Fe1 C3 C4 137.9(2) . . . . ?
C6 Fe1 C3 C4 55.3(3) . . . . ?
C7 Fe1 C3 C4 94.3(2) . . . . ?
C2 Fe1 C3 C4 -118.8(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe1 C3 C4 C5 59.9(2) . . . . ?
C2 C3 C4 Fe1 -60.1(2) . . . . ?
C9 Fe1 C4 C5 -162(3) . . . . ?
C10 Fe1 C4 C5 55.5(3) . . . . ?
C1 Fe1 C4 C5 -38.0(2) . . . . ?
C3 Fe1 C4 C5 -119.8(3) . . . . ?
C8 Fe1 C4 C5 175.0(2) . . . . ?
C6 Fe1 C4 C5 92.8(2) . . . . ?
C7 Fe1 C4 C5 136.9(2) . . . . ?
C2 Fe1 C4 C5 -82.3(2) . . . . ?
C9 Fe1 C4 C3 -42(3) . . . . ?
C10 Fe1 C4 C3 175.4(2) . . . . ?
C5 Fe1 C4 C3 119.8(3) . . . . ?
C1 Fe1 C4 C3 81.8(2) . . . . ?
C8 Fe1 C4 C3 -65.2(3) . . . . ?
C6 Fe1 C4 C3 -147.36(19) . . . . ?
C7 Fe1 C4 C3 -103.3(2) . . . . ?
C2 Fe1 C4 C3 37.6(2) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
Fe1 C1 C5 C4 -59.0(2) . . . . ?
C2 C1 C5 Fe1 59.5(2) . . . . ?
C3 C4 C5 C1 -0.2(3) . . . . ?
Fe1 C4 C5 C1 60.0(2) . . . . ?
C3 C4 C5 Fe1 -60.2(2) . . . . ?
C4 Fe1 C5 C1 -118.2(3) . . . . ?
C9 Fe1 C5 C1 60.2(3) . . . . ?
C10 Fe1 C5 C1 96.0(2) . . . . ?
C3 Fe1 C5 C1 -80.6(2) . . . . ?
C8 Fe1 C5 C1 -172.4(16) . . . . ?
C6 Fe1 C5 C1 139.18(18) . . . . ?
C7 Fe1 C5 C1 175.71(19) . . . . ?
C2 Fe1 C5 C1 -37.41(18) . . . . ?
C9 Fe1 C5 C4 178.4(2) . . . . ?
C10 Fe1 C5 C4 -145.8(2) . . . . ?
C1 Fe1 C5 C4 118.2(3) . . . . ?
C3 Fe1 C5 C4 37.6(2) . . . . ?
C8 Fe1 C5 C4 -54.2(17) . . . . ?
C6 Fe1 C5 C4 -102.6(2) . . . . ?
C7 Fe1 C5 C4 -66.1(3) . . . . ?
C2 Fe1 C5 C4 80.8(2) . . . . ?
C4 Fe1 C6 C10 -143.45(19) . . . . ?
C9 Fe1 C6 C10 39.72(17) . . . . ?
C5 Fe1 C6 C10 -99.76(19) . . . . ?
C1 Fe1 C6 C10 -63.3(2) . . . . ?
C3 Fe1 C6 C10 -179.1(2) . . . . ?
C8 Fe1 C6 C10 83.67(19) . . . . ?
C7 Fe1 C6 C10 119.7(3) . . . . ?
C2 Fe1 C6 C10 -55.7(16) . . . . ?
C4 Fe1 C6 C7 96.9(2) . . . . ?
C9 Fe1 C6 C7 -79.98(19) . . . . ?
C10 Fe1 C6 C7 -119.7(3) . . . . ?
C5 Fe1 C6 C7 140.54(19) . . . . ?
C1 Fe1 C6 C7 177.04(19) . . . . ?
C3 Fe1 C6 C7 61.2(3) . . . . ?
C8 Fe1 C6 C7 -36.03(18) . . . . ?
C2 Fe1 C6 C7 -175.4(15) . . . . ?
C10 C6 C7 C8 -0.2(3) . . . . ?
Fe1 C6 C7 C8 57.8(2) . . . . ?
C10 C6 C7 Fe1 -57.97(19) . . . . ?
C4 Fe1 C7 C8 138.67(19) . . . . ?
C9 Fe1 C7 C8 -38.41(17) . . . . ?
C10 Fe1 C7 C8 -84.22(19) . . . . ?
C5 Fe1 C7 C8 178.64(19) . . . . ?
C1 Fe1 C7 C8 -147.0(14) . . . . ?
C3 Fe1 C7 C8 94.1(2) . . . . ?
C6 Fe1 C7 C8 -121.7(3) . . . . ?
C2 Fe1 C7 C8 57.7(3) . . . . ?
C4 Fe1 C7 C6 -99.66(19) . . . . ?
C9 Fe1 C7 C6 83.26(19) . . . . ?
C10 Fe1 C7 C6 37.45(17) . . . . ?
C5 Fe1 C7 C6 -59.7(2) . . . . ?
C1 Fe1 C7 C6 -25.3(15) . . . . ?
C3 Fe1 C7 C6 -144.21(18) . . . . ?
C8 Fe1 C7 C6 121.7(3) . . . . ?
C2 Fe1 C7 C6 179.4(2) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
Fe1 C7 C8 C9 58.48(19) . . . . ?
C6 C7 C8 Fe1 -57.8(2) . . . . ?
C4 Fe1 C8 C7 -63.4(3) . . . . ?
C9 Fe1 C8 C7 118.5(3) . . . . ?
C10 Fe1 C8 C7 80.22(19) . . . . ?
C5 Fe1 C8 C7 -12.9(18) . . . . ?
C1 Fe1 C8 C7 175.5(2) . . . . ?
C3 Fe1 C8 C7 -103.1(2) . . . . ?
C6 Fe1 C8 C7 36.65(18) . . . . ?
C2 Fe1 C8 C7 -146.62(18) . . . . ?
C4 Fe1 C8 C9 178.1(2) . . . . ?
C10 Fe1 C8 C9 -38.29(18) . . . . ?
C5 Fe1 C8 C9 -131.4(16) . . . . ?
C1 Fe1 C8 C9 56.9(3) . . . . ?
C3 Fe1 C8 C9 138.42(19) . . . . ?
C6 Fe1 C8 C9 -81.85(19) . . . . ?
C7 Fe1 C8 C9 -118.5(3) . . . . ?
C2 Fe1 C8 C9 94.88(19) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
Fe1 C8 C9 C10 58.96(19) . . . . ?
C7 C8 C9 Fe1 -59.9(2) . . . . ?
C4 Fe1 C9 C8 -25(3) . . . . ?
C10 Fe1 C9 C8 120.1(3) . . . . ?
C5 Fe1 C9 C8 174.8(2) . . . . ?
C1 Fe1 C9 C8 -147.32(19) . . . . ?
C3 Fe1 C9 C8 -64.4(3) . . . . ?
C6 Fe1 C9 C8 81.9(2) . . . . ?
C7 Fe1 C9 C8 37.78(18) . . . . ?
C2 Fe1 C9 C8 -102.9(2) . . . . ?
C4 Fe1 C9 C10 -145(3) . . . . ?
C5 Fe1 C9 C10 54.6(3) . . . . ?
C1 Fe1 C9 C10 92.5(2) . . . . ?
C3 Fe1 C9 C10 175.50(19) . . . . ?
C8 Fe1 C9 C10 -120.1(3) . . . . ?
C6 Fe1 C9 C10 -38.21(17) . . . . ?
C7 Fe1 C9 C10 -82.37(19) . . . . ?
C2 Fe1 C9 C10 136.91(18) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
Fe1 C6 C10 C9 -59.03(18) . . . . ?
C7 C6 C10 C11 173.1(2) . . . . ?
Fe1 C6 C10 C11 114.4(3) . . . . ?
C7 C6 C10 Fe1 58.65(19) . . . . ?
C8 C9 C10 C6 0.8(3) . . . . ?
Fe1 C9 C10 C6 60.70(18) . . . . ?
C8 C9 C10 C11 -172.7(2) . . . . ?
Fe1 C9 C10 C11 -112.8(3) . . . . ?
C8 C9 C10 Fe1 -59.90(19) . . . . ?
C4 Fe1 C10 C6 59.5(3) . . . . ?
C9 Fe1 C10 C6 -117.7(3) . . . . ?
C5 Fe1 C10 C6 94.7(2) . . . . ?
C1 Fe1 C10 C6 137.72(19) . . . . ?
C3 Fe1 C10 C6 170(2) . . . . ?
C8 Fe1 C10 C6 -80.70(19) . . . . ?
C7 Fe1 C10 C6 -37.64(18) . . . . ?
C2 Fe1 C10 C6 174.5(2) . . . . ?
C4 Fe1 C10 C9 177.2(2) . . . . ?
C5 Fe1 C10 C9 -147.56(19) . . . . ?
C1 Fe1 C10 C9 -104.58(19) . . . . ?
C3 Fe1 C10 C9 -72(2) . . . . ?
C8 Fe1 C10 C9 37.00(18) . . . . ?
C6 Fe1 C10 C9 117.7(3) . . . . ?
C7 Fe1 C10 C9 80.05(19) . . . . ?
C2 Fe1 C10 C9 -67.8(2) . . . . ?
C4 Fe1 C10 C11 -62.7(3) . . . . ?
C9 Fe1 C10 C11 120.1(3) . . . . ?
C5 Fe1 C10 C11 -27.5(3) . . . . ?
C1 Fe1 C10 C11 15.5(3) . . . . ?
C3 Fe1 C10 C11 48(2) . . . . ?
C8 Fe1 C10 C11 157.1(3) . . . . ?
C6 Fe1 C10 C11 -122.2(3) . . . . ?
C7 Fe1 C10 C11 -159.9(3) . . . . ?
C2 Fe1 C10 C11 52.3(3) . . . . ?
Cu1 O1 C11 C12 6.6(4) . . . . ?
Cu1 O1 C11 C10 -171.61(16) . . . . ?
C6 C10 C11 O1 -175.3(3) . . . . ?
C9 C10 C11 O1 -3.1(4) . . . . ?
Fe1 C10 C11 O1 -87.2(3) . . . . ?
C6 C10 C11 C12 6.5(4) . . . . ?
C9 C10 C11 C12 178.6(3) . . . . ?
Fe1 C10 C11 C12 94.5(3) . . . . ?
O1 C11 C12 C13 5.8(5) . . . . ?
C10 C11 C12 C13 -176.1(3) . . . . ?
C15 N1 C13 C12 172.6(2) . . . . ?
Cu1 N1 C13 C12 -21.8(3) . . . . ?
C15 N1 C13 C14 -11.0(4) . . . . ?
Cu1 N1 C13 C14 154.6(2) . . . . ?
C11 C12 C13 N1 2.8(4) . . . . ?
C11 C12 C13 C14 -173.7(3) . . . . ?
C13 N1 C15 C16 -33.0(4) . . . . ?
Cu1 N1 C15 C16 160.3(2) . . . . ?
C13 N1 C15 C20 153.5(3) . . . . ?
Cu1 N1 C15 C20 -13.2(3) . . . . ?
C20 C15 C16 C17 -6.4(4) . . . . ?
N1 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 2.3(5) . . . . ?
C16 C17 C18 C19 2.5(5) . . . . ?
C17 C18 C19 C20 -3.0(4) . . . . ?
C16 C15 C20 C19 5.8(4) . . . . ?
N1 C15 C20 C19 -180.0(2) . . . . ?
C16 C15 C20 N2 -169.1(2) . . . . ?
N1 C15 C20 N2 5.1(3) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C18 C19 C20 N2 172.9(3) . . . . ?
C21 N2 C20 C15 -177.9(3) . . . . ?
Cu1 N2 C20 C15 5.2(3) . . . . ?
C21 N2 C20 C19 7.6(4) . . . . ?
Cu1 N2 C20 C19 -169.4(2) . . . . ?
C20 N2 C21 C22 -175.9(2) . . . . ?
Cu1 N2 C21 C22 0.7(4) . . . . ?
N2 C21 C22 C23 -178.6(3) . . . . ?
N2 C21 C22 C27 2.3(5) . . . . ?
C21 C22 C23 C24 179.7(3) . . . . ?
C27 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 Br1 -179.0(2) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
Br1 C24 C25 C26 179.7(2) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
Cu1 O2 C27 C26 172.38(19) . . . . ?
Cu1 O2 C27 C22 -9.1(4) . . . . ?
C25 C26 C27 O2 177.7(3) . . . . ?
C25 C26 C27 C22 -0.9(4) . . . . ?
C23 C22 C27 O2 -176.9(3) . . . . ?
C21 C22 C27 O2 2.2(4) . . . . ?
C23 C22 C27 C26 1.6(4) . . . . ?
C21 C22 C27 C26 -179.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        32.59
_diffrn_measured_fraction_theta_full 0.873
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.102