# Electronic Supplementary Material (ESI) for ChemComm.
# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_msb001

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H13 Cu Fe0.50 I N O P'
_chemical_formula_weight         400.54

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I -43m'

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

_cell_length_a                   29.2489(4)
_cell_length_b                   29.2489(4)
_cell_length_c                   29.2489(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     25022.4(6)
_cell_formula_units_Z            48
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12422
_cell_measurement_theta_min      2.9488
_cell_measurement_theta_max      32.4860

_exptl_crystal_description       block
_exptl_crystal_colour            golden-yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9216
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_T_max  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87017
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         24.98
_reflns_number_total             4004
_reflns_number_gt                3199
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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 > 2sigma(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)+(0.0534P)²+523.2105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(8)
_refine_ls_number_reflns         4004
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
Fe1 Fe 0.33170(15) 0.33170(15) 0.84607(15) 0.129(2) Uani 1 2 d S . .
Cu1 Cu 0.44820(6) 0.29355(6) 0.97540(6) 0.0709(5) Uani 1 1 d . . .
I1 I 0.43590(3) 0.20136(3) 0.96812(3) 0.0675(3) Uani 1 1 d . . .
P1 P 0.39135(12) 0.33076(12) 0.94204(13) 0.0614(9) Uani 1 1 d . . .
N1 N 0.3367(4) 0.3367(4) 0.9624(6) 0.066(4) Uani 1 2 d S . .
N2 N 0.3887(4) 0.3887(4) 0.9307(6) 0.063(4) Uani 1 2 d S . .
C1 C 0.3819(7) 0.3066(7) 0.8848(6) 0.094(5) Uani 1 1 d . . .
C2 C 0.4011(9) 0.3225(7) 0.8443(7) 0.119(8) Uani 1 1 d . . .
H2 H 0.4232 0.3451 0.8407 0.142 Uiso 1 1 calc R . .
C3 C 0.3795(14) 0.2965(12) 0.8102(9) 0.177(19) Uani 1 1 d . . .
H3 H 0.3850 0.3003 0.7791 0.213 Uiso 1 1 calc R . .
C4 C 0.3505(13) 0.2660(11) 0.8269(12) 0.175(19) Uani 1 1 d . . .
H4 H 0.3339 0.2447 0.8103 0.210 Uiso 1 1 calc R . .
C5 C 0.3496(7) 0.2720(7) 0.8748(8) 0.127(9) Uani 1 1 d . . .
H5 H 0.3314 0.2563 0.8957 0.152 Uiso 1 1 calc R . .
C6 C 0.3145(6) 0.3145(6) 1.0042(10) 0.090(7) Uani 1 2 d S . .
C7 C 0.2635(5) 0.3241(9) 1.0024(10) 0.169(14) Uani 1 1 d . . .
H7A H 0.2485 0.3081 1.0268 0.253 Uiso 1 1 calc R . .
H7B H 0.2514 0.3139 0.9736 0.253 Uiso 1 1 calc R . .
H7C H 0.2582 0.3563 1.0056 0.253 Uiso 1 1 calc R . .
C8 C 0.3344(10) 0.3344(10) 1.0476(13) 0.155(15) Uani 1 2 d S . .
H8A H 0.3662 0.3265 1.0497 0.232 Uiso 0.50 1 calc PR . .
H8B H 0.3184 0.3223 1.0736 0.232 Uiso 0.50 1 calc PR . .
H8C H 0.3313 0.3671 1.0471 0.232 Uiso 0.50 1 calc PR . .
C9 C 0.4238(5) 0.4238(5) 0.9383(8) 0.064(5) Uani 1 2 d S . .
C10 C 0.4303(9) 0.4303(9) 0.9876(14) 0.161(17) Uani 1 2 d S . .
H10A H 0.4102 0.4539 0.9983 0.242 Uiso 0.50 1 calc PR . .
H10B H 0.4614 0.4390 0.9935 0.242 Uiso 0.50 1 calc PR . .
H10C H 0.4236 0.4023 1.0033 0.242 Uiso 0.50 1 calc PR . .
C11 C 0.4683(6) 0.4092(8) 0.9186(11) 0.154(11) Uani 1 1 d . . .
H11A H 0.4814 0.3858 0.9374 0.231 Uiso 1 1 calc R . .
H11B H 0.4886 0.4349 0.9173 0.231 Uiso 1 1 calc R . .
H11C H 0.4635 0.3975 0.8883 0.231 Uiso 1 1 calc R . .
O101 O 0.309(5) 0.309(5) 0.691(5) 0.86(17) Uiso 1 6 d S . .
O102 O 0.2098(19) 0.2098(19) 0.7902(19) 0.33(4) Uiso 1 6 d S . .
O103 O 0.1042(18) 0.2105(12) 0.7895(12) 0.32(2) Uiso 1 2 d S . .
O104 O 0.031(4) 0.031(4) 0.969(4) 1.0(3) Uiso 1 6 d S . .


_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 C1 1.993(17) . ?
Fe1 C1 1.993(17) 8 ?
Fe1 C5 2.01(2) . ?
Fe1 C5 2.01(2) 8 ?
Fe1 C3 2.03(3) 8 ?
Fe1 C3 2.03(3) . ?
Fe1 C2 2.05(2) 8 ?
Fe1 C2 2.05(2) . ?
Fe1 C4 2.08(3) . ?
Fe1 C4 2.08(3) 8 ?
Cu1 P1 2.214(4) . ?
Cu1 I1 2.663(2) 37_456 ?
Cu1 I1 2.711(2) 40_655 ?
Cu1 I1 2.729(2) . ?
I1 Cu1 2.663(2) 40_655 ?
I1 Cu1 2.711(2) 37_456 ?
P1 N1 1.714(12) . ?
P1 N2 1.727(11) . ?
P1 C1 1.839(17) . ?
P1 P1 2.506(7) 8 ?
N1 C6 1.53(3) . ?
N1 P1 1.714(12) 8 ?
N2 C9 1.47(2) . ?
N2 P1 1.727(11) 8 ?
C1 C2 1.39(3) . ?
C1 C5 1.42(3) . ?
C2 C3 1.41(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.32(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C8 1.51(4) . ?
C6 C7 1.52(2) . ?
C6 C7 1.52(2) 8 ?
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 C10 1.47(4) . ?
C9 C11 1.48(2) 8 ?
C9 C11 1.48(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 102.7(10) . 8 ?
C1 Fe1 C5 41.4(8) . . ?
C1 Fe1 C5 119.9(9) 8 . ?
C1 Fe1 C5 119.9(9) . 8 ?
C1 Fe1 C5 41.4(8) 8 8 ?
C5 Fe1 C5 106.1(16) . 8 ?
C1 Fe1 C3 157.1(14) . 8 ?
C1 Fe1 C3 66.4(9) 8 8 ?
C5 Fe1 C3 161.5(13) . 8 ?
C5 Fe1 C3 66.1(12) 8 8 ?
C1 Fe1 C3 66.4(9) . . ?
C1 Fe1 C3 157.1(14) 8 . ?
C5 Fe1 C3 66.1(12) . . ?
C5 Fe1 C3 161.5(13) 8 . ?
C3 Fe1 C3 115.6(16) 8 . ?
C1 Fe1 C2 118.4(8) . 8 ?
C1 Fe1 C2 40.2(8) 8 8 ?
C5 Fe1 C2 155.1(8) . 8 ?
C5 Fe1 C2 68.8(9) 8 8 ?
C3 Fe1 C2 40.3(11) 8 8 ?
C3 Fe1 C2 125.5(14) . 8 ?
C1 Fe1 C2 40.2(8) . . ?
C1 Fe1 C2 118.4(8) 8 . ?
C5 Fe1 C2 68.8(9) . . ?
C5 Fe1 C2 155.1(8) 8 . ?
C3 Fe1 C2 125.5(14) 8 . ?
C3 Fe1 C2 40.3(11) . . ?
C2 Fe1 C2 105.1(14) 8 . ?
C1 Fe1 C4 67.5(10) . . ?
C1 Fe1 C4 158.8(14) 8 . ?
C5 Fe1 C4 40.4(11) . . ?
C5 Fe1 C4 125.8(14) 8 . ?
C3 Fe1 C4 129.3(9) 8 . ?
C3 Fe1 C4 37.6(13) . . ?
C2 Fe1 C4 161.0(14) 8 . ?
C2 Fe1 C4 67.0(12) . . ?
C1 Fe1 C4 158.8(14) . 8 ?
C1 Fe1 C4 67.5(10) 8 8 ?
C5 Fe1 C4 125.8(14) . 8 ?
C5 Fe1 C4 40.4(11) 8 8 ?
C3 Fe1 C4 37.6(13) 8 8 ?
C3 Fe1 C4 129.3(9) . 8 ?
C2 Fe1 C4 67.0(12) 8 8 ?
C2 Fe1 C4 161.0(14) . 8 ?
C4 Fe1 C4 114.7(18) . 8 ?
P1 Cu1 I1 124.49(13) . 37_456 ?
P1 Cu1 I1 117.60(12) . 40_655 ?
I1 Cu1 I1 102.39(7) 37_456 40_655 ?
P1 Cu1 I1 110.63(12) . . ?
I1 Cu1 I1 99.21(6) 37_456 . ?
I1 Cu1 I1 98.06(6) 40_655 . ?
Cu1 I1 Cu1 77.25(7) 40_655 37_456 ?
Cu1 I1 Cu1 80.41(6) 40_655 . ?
Cu1 I1 Cu1 79.58(6) 37_456 . ?
N1 P1 N2 85.7(6) . . ?
N1 P1 C1 102.4(9) . . ?
N2 P1 C1 101.2(9) . . ?
N1 P1 Cu1 126.7(5) . . ?
N2 P1 Cu1 126.9(5) . . ?
C1 P1 Cu1 109.0(6) . . ?
N1 P1 P1 43.0(4) . 8 ?
N2 P1 P1 43.5(4) . 8 ?
C1 P1 P1 99.5(5) . 8 ?
Cu1 P1 P1 151.48(11) . 8 ?
C6 N1 P1 129.1(7) . 8 ?
C6 N1 P1 129.1(7) . . ?
P1 N1 P1 93.9(9) 8 . ?
C9 N2 P1 128.7(7) . . ?
C9 N2 P1 128.7(7) . 8 ?
P1 N2 P1 93.0(8) . 8 ?
C2 C1 C5 109.6(19) . . ?
C2 C1 P1 125.9(17) . . ?
C5 C1 P1 124.2(18) . . ?
C2 C1 Fe1 72.1(12) . . ?
C5 C1 Fe1 69.9(11) . . ?
P1 C1 Fe1 119.1(9) . . ?
C1 C2 C3 104(3) . . ?
C1 C2 Fe1 67.7(13) . . ?
C3 C2 Fe1 69.1(18) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
Fe1 C2 H2 126.7 . . ?
C4 C3 C2 113(3) . . ?
C4 C3 Fe1 73(3) . . ?
C2 C3 Fe1 70.6(14) . . ?
C4 C3 H3 123.5 . . ?
C2 C3 H3 123.5 . . ?
Fe1 C3 H3 124.3 . . ?
C3 C4 C5 107(3) . . ?
C3 C4 Fe1 69(2) . . ?
C5 C4 Fe1 67.3(15) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 128.6 . . ?
C4 C5 C1 106(3) . . ?
C4 C5 Fe1 72.3(17) . . ?
C1 C5 Fe1 68.7(12) . . ?
C4 C5 H5 126.9 . . ?
C1 C5 H5 126.9 . . ?
Fe1 C5 H5 123.7 . . ?
C8 C6 C7 110(2) . . ?
C8 C6 C7 110(2) . 8 ?
C7 C6 C7 111(3) . 8 ?
C8 C6 N1 110(2) . . ?
C7 C6 N1 108.1(15) . . ?
C7 C6 N1 108.1(15) 8 . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 109(2) . . ?
C10 C9 C11 107.8(18) . 8 ?
N2 C9 C11 110.6(14) . 8 ?
C10 C9 C11 107.8(18) . . ?
N2 C9 C11 110.6(14) . . ?
C11 C9 C11 111(2) 8 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
P1 Cu1 I1 Cu1 136.24(15) . . . 40_655 ?
I1 Cu1 I1 Cu1 -91.387(14) 37_456 . . 40_655 ?
I1 Cu1 I1 Cu1 12.65(7) 40_655 . . 40_655 ?
P1 Cu1 I1 Cu1 -145.09(15) . . . 37_456 ?
I1 Cu1 I1 Cu1 -12.72(7) 37_456 . . 37_456 ?
I1 Cu1 I1 Cu1 91.314(13) 40_655 . . 37_456 ?
I1 Cu1 P1 N1 -43.7(7) 37_456 . . . ?
I1 Cu1 P1 N1 -174.5(7) 40_655 . . . ?
I1 Cu1 P1 N1 74.1(7) . . . . ?
I1 Cu1 P1 N2 72.5(7) 37_456 . . . ?
I1 Cu1 P1 N2 -58.3(7) 40_655 . . . ?
I1 Cu1 P1 N2 -169.7(7) . . . . ?
I1 Cu1 P1 C1 -166.4(8) 37_456 . . . ?
I1 Cu1 P1 C1 62.8(8) 40_655 . . . ?
I1 Cu1 P1 C1 -48.6(8) . . . . ?
I1 Cu1 P1 P1 13.7(3) 37_456 . . 8 ?
I1 Cu1 P1 P1 -117.07(19) 40_655 . . 8 ?
I1 Cu1 P1 P1 131.47(17) . . . 8 ?
N2 P1 N1 C6 -140.5(19) . . . . ?
C1 P1 N1 C6 118.9(19) . . . . ?
Cu1 P1 N1 C6 -6(2) . . . . ?
P1 P1 N1 C6 -150(2) 8 . . . ?
N2 P1 N1 P1 9.9(9) . . . 8 ?
C1 P1 N1 P1 -90.7(9) . . . 8 ?
Cu1 P1 N1 P1 143.9(4) . . . 8 ?
N1 P1 N2 C9 137.7(18) . . . . ?
C1 P1 N2 C9 -120.5(18) . . . . ?
Cu1 P1 N2 C9 4(2) . . . . ?
P1 P1 N2 C9 147(2) 8 . . . ?
N1 P1 N2 P1 -9.8(9) . . . 8 ?
C1 P1 N2 P1 92.0(9) . . . 8 ?
Cu1 P1 N2 P1 -143.6(3) . . . 8 ?
N1 P1 C1 C2 130.5(16) . . . . ?
N2 P1 C1 C2 42.5(18) . . . . ?
Cu1 P1 C1 C2 -93.3(16) . . . . ?
P1 P1 C1 C2 86.7(16) 8 . . . ?
N1 P1 C1 C5 -42.1(17) . . . . ?
N2 P1 C1 C5 -130.1(16) . . . . ?
Cu1 P1 C1 C5 94.1(16) . . . . ?
P1 P1 C1 C5 -85.9(16) 8 . . . ?
N1 P1 C1 Fe1 42.2(14) . . . . ?
N2 P1 C1 Fe1 -45.8(14) . . . . ?
Cu1 P1 C1 Fe1 178.5(10) . . . . ?
P1 P1 C1 Fe1 -1.5(13) 8 . . . ?
C1 Fe1 C1 C2 -119.3(12) 8 . . . ?
C5 Fe1 C1 C2 119.6(18) . . . . ?
C5 Fe1 C1 C2 -160.1(13) 8 . . . ?
C3 Fe1 C1 C2 -61(3) 8 . . . ?
C3 Fe1 C1 C2 39.4(16) . . . . ?
C2 Fe1 C1 C2 -79.5(17) 8 . . . ?
C4 Fe1 C1 C2 80.5(16) . . . . ?
C4 Fe1 C1 C2 -179(3) 8 . . . ?
C1 Fe1 C1 C5 121.2(13) 8 . . . ?
C5 Fe1 C1 C5 80.4(18) 8 . . . ?
C3 Fe1 C1 C5 180(3) 8 . . . ?
C3 Fe1 C1 C5 -80.1(18) . . . . ?
C2 Fe1 C1 C5 160.9(14) 8 . . . ?
C2 Fe1 C1 C5 -119.6(18) . . . . ?
C4 Fe1 C1 C5 -39.1(17) . . . . ?
C4 Fe1 C1 C5 62(3) 8 . . . ?
C1 Fe1 C1 P1 2(2) 8 . . . ?
C5 Fe1 C1 P1 -119(2) . . . . ?
C5 Fe1 C1 P1 -38.4(18) 8 . . . ?
C3 Fe1 C1 P1 61(3) 8 . . . ?
C3 Fe1 C1 P1 161(2) . . . . ?
C2 Fe1 C1 P1 42.2(18) 8 . . . ?
C2 Fe1 C1 P1 121.7(19) . . . . ?
C4 Fe1 C1 P1 -158(2) . . . . ?
C4 Fe1 C1 P1 -57(3) 8 . . . ?
C5 C1 C2 C3 0(2) . . . . ?
P1 C1 C2 C3 -173.4(16) . . . . ?
Fe1 C1 C2 C3 -60.0(16) . . . . ?
C5 C1 C2 Fe1 60.1(13) . . . . ?
P1 C1 C2 Fe1 -113.4(15) . . . . ?
C1 Fe1 C2 C1 75.3(15) 8 . . . ?
C5 Fe1 C2 C1 -38.1(12) . . . . ?
C5 Fe1 C2 C1 44(3) 8 . . . ?
C3 Fe1 C2 C1 155.3(14) 8 . . . ?
C3 Fe1 C2 C1 -116(2) . . . . ?
C2 Fe1 C2 C1 116.4(12) 8 . . . ?
C4 Fe1 C2 C1 -81.9(16) . . . . ?
C4 Fe1 C2 C1 179(3) 8 . . . ?
C1 Fe1 C2 C3 116(2) . . . . ?
C1 Fe1 C2 C3 -168.8(18) 8 . . . ?
C5 Fe1 C2 C3 77.7(18) . . . . ?
C5 Fe1 C2 C3 160(3) 8 . . . ?
C3 Fe1 C2 C3 -89(2) 8 . . . ?
C2 Fe1 C2 C3 -127.7(16) 8 . . . ?
C4 Fe1 C2 C3 34.0(19) . . . . ?
C4 Fe1 C2 C3 -65(4) 8 . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
Fe1 C2 C3 C4 -61(3) . . . . ?
C1 C2 C3 Fe1 59.1(13) . . . . ?
C1 Fe1 C3 C4 83(2) . . . . ?
C1 Fe1 C3 C4 149(3) 8 . . . ?
C5 Fe1 C3 C4 37.8(19) . . . . ?
C5 Fe1 C3 C4 -31(5) 8 . . . ?
C3 Fe1 C3 C4 -122(2) 8 . . . ?
C2 Fe1 C3 C4 -167.7(18) 8 . . . ?
C2 Fe1 C3 C4 123(3) . . . . ?
C4 Fe1 C3 C4 -80(3) 8 . . . ?
C1 Fe1 C3 C2 -39.3(15) . . . . ?
C1 Fe1 C3 C2 26(4) 8 . . . ?
C5 Fe1 C3 C2 -84.8(15) . . . . ?
C5 Fe1 C3 C2 -153(3) 8 . . . ?
C3 Fe1 C3 C2 115.5(17) 8 . . . ?
C2 Fe1 C3 C2 69.7(19) 8 . . . ?
C4 Fe1 C3 C2 -123(3) . . . . ?
C4 Fe1 C3 C2 157.5(19) 8 . . . ?
C2 C3 C4 C5 3(4) . . . . ?
Fe1 C3 C4 C5 -57(2) . . . . ?
C2 C3 C4 Fe1 60(2) . . . . ?
C1 Fe1 C4 C3 -80(2) . . . . ?
C1 Fe1 C4 C3 -146(3) 8 . . . ?
C5 Fe1 C4 C3 -120(3) . . . . ?
C5 Fe1 C4 C3 168.4(17) 8 . . . ?
C3 Fe1 C4 C3 82(3) 8 . . . ?
C2 Fe1 C4 C3 32(5) 8 . . . ?
C2 Fe1 C4 C3 -36.3(19) . . . . ?
C4 Fe1 C4 C3 123(2) 8 . . . ?
C1 Fe1 C4 C5 40.1(15) . . . . ?
C1 Fe1 C4 C5 -26(4) 8 . . . ?
C5 Fe1 C4 C5 -71(2) 8 . . . ?
C3 Fe1 C4 C5 -158.3(19) 8 . . . ?
C3 Fe1 C4 C5 120(3) . . . . ?
C2 Fe1 C4 C5 152(3) 8 . . . ?
C2 Fe1 C4 C5 83.8(16) . . . . ?
C4 Fe1 C4 C5 -116.9(17) 8 . . . ?
C3 C4 C5 C1 -3(4) . . . . ?
Fe1 C4 C5 C1 -60.7(14) . . . . ?
C3 C4 C5 Fe1 58(3) . . . . ?
C2 C1 C5 C4 2(2) . . . . ?
P1 C1 C5 C4 175.3(17) . . . . ?
Fe1 C1 C5 C4 63.1(17) . . . . ?
C2 C1 C5 Fe1 -61.5(13) . . . . ?
P1 C1 C5 Fe1 112.2(14) . . . . ?
C1 Fe1 C5 C4 -116(2) . . . . ?
C1 Fe1 C5 C4 169.6(18) 8 . . . ?
C5 Fe1 C5 C4 126.8(18) 8 . . . ?
C3 Fe1 C5 C4 64(4) 8 . . . ?
C3 Fe1 C5 C4 -35(2) . . . . ?
C2 Fe1 C5 C4 -159(3) 8 . . . ?
C2 Fe1 C5 C4 -79.0(19) . . . . ?
C4 Fe1 C5 C4 87(2) 8 . . . ?
C1 Fe1 C5 C1 -74.4(15) 8 . . . ?
C5 Fe1 C5 C1 -117.2(12) 8 . . . ?
C3 Fe1 C5 C1 -180(100) 8 . . . ?
C3 Fe1 C5 C1 80.7(17) . . . . ?
C2 Fe1 C5 C1 -43(3) 8 . . . ?
C2 Fe1 C5 C1 37.0(12) . . . . ?
C4 Fe1 C5 C1 116(2) . . . . ?
C4 Fe1 C5 C1 -156.9(15) 8 . . . ?
P1 N1 C6 C8 -70.3(15) 8 . . . ?
P1 N1 C6 C8 70.3(15) . . . . ?
P1 N1 C6 C7 50(3) 8 . . . ?
P1 N1 C6 C7 -169.9(17) . . . . ?
P1 N1 C6 C7 169.9(17) 8 . . 8 ?
P1 N1 C6 C7 -50(3) . . . 8 ?
P1 N2 C9 C10 -68.3(14) . . . . ?
P1 N2 C9 C10 68.3(14) 8 . . . ?
P1 N2 C9 C11 173.2(16) . . . 8 ?
P1 N2 C9 C11 -50(3) 8 . . 8 ?
P1 N2 C9 C11 50(3) . . . . ?
P1 N2 C9 C11 -173.2(16) 8 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 979416'
#######################################################################
#
#                 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_msb002

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Br2 Cu2 Fe N2 P2'
_chemical_formula_weight         675.10

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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I -43 m'

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

_cell_length_a                   28.8993(5)
_cell_length_b                   28.8993(5)
_cell_length_c                   28.8993(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     24135.8(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4254
_cell_measurement_theta_min      2.9841
_cell_measurement_theta_max      32.2005

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7968
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_min  0.3232
_exptl_absorpt_correction_T_max  0.4028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22706
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         24.96
_reflns_number_total             3791
_reflns_number_gt                2932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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 > 2sigma(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)+(0.0329P)²+38.6501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(16)
_refine_ls_number_reflns         3791
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Fe1 Fe 0.82820(7) 0.82820(7) 0.65266(7) 0.1278(10) Uani 1 2 d S . .
Cu1 Cu 0.94909(3) 0.79432(3) 0.52409(3) 0.0552(2) Uani 1 1 d . . .
Br1 Br 0.97075(2) 0.79569(2) 0.44029(2) 0.04578(17) Uani 1 1 d . . .
P1 P 0.89197(5) 0.83041(5) 0.55782(6) 0.0430(4) Uani 1 1 d . . .
N1 N 0.83759(17) 0.83759(17) 0.5357(3) 0.054(2) Uani 1 2 d S . .
N2 N 0.88832(17) 0.88832(17) 0.5715(2) 0.0484(18) Uani 1 2 d S . .
C1 C 0.8175(3) 0.8175(3) 0.4928(5) 0.081(4) Uani 1 2 d S . .
C2 C 0.8273(3) 0.7667(3) 0.4910(4) 0.140(5) Uani 1 1 d . . .
H2A H 0.8152 0.7520 0.5182 0.210 Uiso 1 1 calc R . .
H2B H 0.8602 0.7618 0.4894 0.210 Uiso 1 1 calc R . .
H2C H 0.8129 0.7536 0.4640 0.210 Uiso 1 1 calc R . .
C3 C 0.8410(4) 0.8410(4) 0.4510(5) 0.125(6) Uani 1 2 d S . .
H3A H 0.8344 0.8236 0.4234 0.188 Uiso 0.50 1 calc PR . .
H3B H 0.8738 0.8420 0.4559 0.188 Uiso 0.50 1 calc PR . .
H3C H 0.8293 0.8719 0.4477 0.188 Uiso 0.50 1 calc PR . .
C4 C 0.9241(2) 0.9241(2) 0.5639(4) 0.072(3) Uani 1 2 d S . .
C5 C 0.9089(3) 0.9688(3) 0.5850(4) 0.120(4) Uani 1 1 d . . .
H5A H 0.8822 0.9802 0.5689 0.181 Uiso 1 1 calc R . .
H5B H 0.9335 0.9910 0.5827 0.181 Uiso 1 1 calc R . .
H5C H 0.9013 0.9639 0.6170 0.181 Uiso 1 1 calc R . .
C6 C 0.9307(3) 0.9307(3) 0.5118(5) 0.126(6) Uani 1 2 d S . .
H6A H 0.9440 0.9032 0.4987 0.189 Uiso 0.50 1 calc PR . .
H6B H 0.9511 0.9564 0.5064 0.189 Uiso 0.50 1 calc PR . .
H6C H 0.9013 0.9368 0.4975 0.189 Uiso 0.50 1 calc PR . .
C7 C 0.8802(3) 0.8047(3) 0.6133(3) 0.076(2) Uani 1 1 d . . .
C8 C 0.8471(3) 0.7673(3) 0.6218(4) 0.115(4) Uani 1 1 d . . .
H8 H 0.8301 0.7510 0.5998 0.138 Uiso 1 1 calc R . .
C9 C 0.8464(7) 0.7613(6) 0.6700(6) 0.208(12) Uani 1 1 d . . .
H9 H 0.8288 0.7391 0.6853 0.250 Uiso 1 1 calc R . .
C10 C 0.8744(7) 0.7920(6) 0.6912(5) 0.179(10) Uani 1 1 d . . .
H10 H 0.8783 0.7950 0.7230 0.214 Uiso 1 1 calc R . .
C11 C 0.8976(4) 0.8194(4) 0.6563(3) 0.117(4) Uani 1 1 d . . .
H11 H 0.9196 0.8424 0.6614 0.140 Uiso 1 1 calc R . .


_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 C7 2.004(7) . ?
Fe1 C7 2.004(7) 13 ?
Fe1 C11 2.024(10) 13 ?
Fe1 C11 2.024(10) . ?
Fe1 C10 2.030(15) 13 ?
Fe1 C10 2.030(15) . ?
Fe1 C8 2.047(10) 13 ?
Fe1 C8 2.047(10) . ?
Fe1 C9 2.065(15) 13 ?
Fe1 C9 2.065(15) . ?
Cu1 P1 2.1823(16) . ?
Cu1 Br1 2.5017(10) . ?
Cu1 Br1 2.5353(10) 4_756 ?
Cu1 Br1 2.6180(10) 44_566 ?
Br1 Cu1 2.5353(10) 4_756 ?
Br1 Cu1 2.6180(10) 46_664 ?
P1 N1 1.709(5) . ?
P1 N2 1.723(5) . ?
P1 C7 1.800(7) . ?
P1 P1 2.516(3) 13 ?
N1 C1 1.486(13) . ?
N1 P1 1.709(5) 13 ?
N2 C4 1.478(12) . ?
N2 P1 1.723(5) 13 ?
C1 C2 1.498(10) 13 ?
C1 C2 1.498(10) . ?
C1 C3 1.544(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.496(10) 13 ?
C4 C5 1.496(10) . ?
C4 C6 1.530(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C11 1.407(12) . ?
C7 C8 1.463(12) . ?
C8 C9 1.405(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.447(18) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?

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
C7 Fe1 C7 100.8(4) . 13 ?
C7 Fe1 C11 117.4(4) . 13 ?
C7 Fe1 C11 40.9(3) 13 13 ?
C7 Fe1 C11 40.9(3) . . ?
C7 Fe1 C11 117.4(4) 13 . ?
C11 Fe1 C11 104.2(7) 13 . ?
C7 Fe1 C10 157.2(7) . 13 ?
C7 Fe1 C10 69.0(5) 13 13 ?
C11 Fe1 C10 41.8(5) 13 13 ?
C11 Fe1 C10 124.4(6) . 13 ?
C7 Fe1 C10 69.0(5) . . ?
C7 Fe1 C10 157.2(7) 13 . ?
C11 Fe1 C10 124.4(6) 13 . ?
C11 Fe1 C10 41.8(5) . . ?
C10 Fe1 C10 112.2(8) 13 . ?
C7 Fe1 C8 119.2(4) . 13 ?
C7 Fe1 C8 42.3(3) 13 13 ?
C11 Fe1 C8 69.6(4) 13 13 ?
C11 Fe1 C8 155.2(3) . 13 ?
C10 Fe1 C8 67.7(5) 13 13 ?
C10 Fe1 C8 160.4(6) . 13 ?
C7 Fe1 C8 42.3(3) . . ?
C7 Fe1 C8 119.2(4) 13 . ?
C11 Fe1 C8 155.2(3) 13 . ?
C11 Fe1 C8 69.6(4) . . ?
C10 Fe1 C8 160.4(6) 13 . ?
C10 Fe1 C8 67.7(5) . . ?
C8 Fe1 C8 105.6(7) 13 . ?
C7 Fe1 C9 157.9(7) . 13 ?
C7 Fe1 C9 68.3(4) 13 13 ?
C11 Fe1 C9 67.6(6) 13 13 ?
C11 Fe1 C9 161.2(7) . 13 ?
C10 Fe1 C9 38.4(7) 13 13 ?
C10 Fe1 C9 127.9(4) . 13 ?
C8 Fe1 C9 40.0(5) 13 13 ?
C8 Fe1 C9 125.0(7) . 13 ?
C7 Fe1 C9 68.3(4) . . ?
C7 Fe1 C9 157.9(6) 13 . ?
C11 Fe1 C9 161.2(7) 13 . ?
C11 Fe1 C9 67.6(6) . . ?
C10 Fe1 C9 127.9(4) 13 . ?
C10 Fe1 C9 38.4(7) . . ?
C8 Fe1 C9 125.0(7) 13 . ?
C8 Fe1 C9 40.0(5) . . ?
C9 Fe1 C9 114.6(10) 13 . ?
P1 Cu1 Br1 127.89(6) . . ?
P1 Cu1 Br1 120.15(6) . 4_756 ?
Br1 Cu1 Br1 99.45(3) . 4_756 ?
P1 Cu1 Br1 112.08(5) . 44_566 ?
Br1 Cu1 Br1 95.46(3) . 44_566 ?
Br1 Cu1 Br1 94.66(3) 4_756 44_566 ?
Cu1 Br1 Cu1 80.52(3) . 4_756 ?
Cu1 Br1 Cu1 84.52(3) . 46_664 ?
Cu1 Br1 Cu1 83.86(3) 4_756 46_664 ?
N1 P1 N2 84.9(2) . . ?
N1 P1 C7 102.1(4) . . ?
N2 P1 C7 100.7(4) . . ?
N1 P1 Cu1 125.9(2) . . ?
N2 P1 Cu1 127.8(2) . . ?
C7 P1 Cu1 110.1(2) . . ?
N1 P1 P1 42.61(18) . 13 ?
N2 P1 P1 43.09(18) . 13 ?
C7 P1 P1 99.1(2) . 13 ?
Cu1 P1 P1 150.78(5) . 13 ?
C1 N1 P1 128.6(3) . 13 ?
C1 N1 P1 128.6(3) . . ?
P1 N1 P1 94.8(4) 13 . ?
C4 N2 P1 127.0(3) . 13 ?
C4 N2 P1 127.0(3) . . ?
P1 N2 P1 93.8(4) 13 . ?
N1 C1 C2 109.8(7) . 13 ?
N1 C1 C2 109.8(7) . . ?
C2 C1 C2 111.8(11) 13 . ?
N1 C1 C3 108.0(9) . . ?
C2 C1 C3 108.6(9) 13 . ?
C2 C1 C3 108.6(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 109.8(6) . 13 ?
N2 C4 C5 109.8(6) . . ?
C5 C4 C5 109.9(10) 13 . ?
N2 C4 C6 108.8(9) . . ?
C5 C4 C6 109.3(7) 13 . ?
C5 C4 C6 109.3(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C7 C8 108.0(8) . . ?
C11 C7 P1 126.5(8) . . ?
C8 C7 P1 125.2(8) . . ?
C11 C7 Fe1 70.3(5) . . ?
C8 C7 Fe1 70.4(5) . . ?
P1 C7 Fe1 120.4(4) . . ?
C9 C8 C7 105.5(13) . . ?
C9 C8 Fe1 70.7(8) . . ?
C7 C8 Fe1 67.3(5) . . ?
C9 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 111.1(15) . . ?
C10 C9 Fe1 69.4(10) . . ?
C8 C9 Fe1 69.3(7) . . ?
C10 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
Fe1 C9 H9 128.6 . . ?
C9 C10 C11 108.9(14) . . ?
C9 C10 Fe1 72.2(12) . . ?
C11 C10 Fe1 68.9(7) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 H10 125.6 . . ?
Fe1 C10 H10 124.9 . . ?
C7 C11 C10 106.5(12) . . ?
C7 C11 Fe1 68.8(5) . . ?
C10 C11 Fe1 69.3(8) . . ?
C7 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
Fe1 C11 H11 126.7 . . ?

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
P1 Cu1 Br1 Cu1 142.59(6) . . . 4_756 ?
Br1 Cu1 Br1 Cu1 1.82(5) 4_756 . . 4_756 ?
Br1 Cu1 Br1 Cu1 -93.84(3) 44_566 . . 4_756 ?
P1 Cu1 Br1 Cu1 -132.74(7) . . . 46_664 ?
Br1 Cu1 Br1 Cu1 86.48(4) 4_756 . . 46_664 ?
Br1 Cu1 Br1 Cu1 -9.18(3) 44_566 . . 46_664 ?
Br1 Cu1 P1 N1 39.4(3) . . . . ?
Br1 Cu1 P1 N1 173.2(3) 4_756 . . . ?
Br1 Cu1 P1 N1 -77.1(3) 44_566 . . . ?
Br1 Cu1 P1 N2 -75.6(3) . . . . ?
Br1 Cu1 P1 N2 58.2(3) 4_756 . . . ?
Br1 Cu1 P1 N2 167.9(3) 44_566 . . . ?
Br1 Cu1 P1 C7 162.1(3) . . . . ?
Br1 Cu1 P1 C7 -64.1(3) 4_756 . . . ?
Br1 Cu1 P1 C7 45.6(3) 44_566 . . . ?
Br1 Cu1 P1 P1 -16.06(13) . . . 13 ?
Br1 Cu1 P1 P1 117.77(8) 4_756 . . 13 ?
Br1 Cu1 P1 P1 -132.54(7) 44_566 . . 13 ?
N2 P1 N1 C1 140.6(9) . . . . ?
C7 P1 N1 C1 -119.5(9) . . . . ?
Cu1 P1 N1 C1 6.6(10) . . . . ?
P1 P1 N1 C1 150.1(10) 13 . . . ?
N2 P1 N1 P1 -9.5(4) . . . 13 ?
C7 P1 N1 P1 90.4(4) . . . 13 ?
Cu1 P1 N1 P1 -143.56(17) . . . 13 ?
N1 P1 N2 C4 -134.4(8) . . . . ?
C7 P1 N2 C4 124.2(8) . . . . ?
Cu1 P1 N2 C4 -1.8(8) . . . . ?
P1 P1 N2 C4 -143.8(9) 13 . . . ?
N1 P1 N2 P1 9.4(4) . . . 13 ?
C7 P1 N2 P1 -92.0(4) . . . 13 ?
Cu1 P1 N2 P1 141.97(15) . . . 13 ?
P1 N1 C1 C2 -48.1(14) 13 . . 13 ?
P1 N1 C1 C2 171.4(7) . . . 13 ?
P1 N1 C1 C2 -171.4(7) 13 . . . ?
P1 N1 C1 C2 48.1(14) . . . . ?
P1 N1 C1 C3 70.3(7) 13 . . . ?
P1 N1 C1 C3 -70.3(7) . . . . ?
P1 N2 C4 C5 174.3(6) 13 . . 13 ?
P1 N2 C4 C5 -53.3(12) . . . 13 ?
P1 N2 C4 C5 53.3(12) 13 . . . ?
P1 N2 C4 C5 -174.3(6) . . . . ?
P1 N2 C4 C6 -66.2(6) 13 . . . ?
P1 N2 C4 C6 66.2(6) . . . . ?
N1 P1 C7 C11 -129.2(7) . . . . ?
N2 P1 C7 C11 -42.1(7) . . . . ?
Cu1 P1 C7 C11 95.0(7) . . . . ?
P1 P1 C7 C11 -85.9(7) 13 . . . ?
N1 P1 C7 C8 44.4(7) . . . . ?
N2 P1 C7 C8 131.4(6) . . . . ?
Cu1 P1 C7 C8 -91.4(6) . . . . ?
P1 P1 C7 C8 87.7(6) 13 . . . ?
N1 P1 C7 Fe1 -42.1(6) . . . . ?
N2 P1 C7 Fe1 44.9(6) . . . . ?
Cu1 P1 C7 Fe1 -177.9(4) . . . . ?
P1 P1 C7 Fe1 1.2(6) 13 . . . ?
C7 Fe1 C7 C11 119.7(5) 13 . . . ?
C11 Fe1 C7 C11 79.8(8) 13 . . . ?
C10 Fe1 C7 C11 58.7(13) 13 . . . ?
C10 Fe1 C7 C11 -39.0(7) . . . . ?
C8 Fe1 C7 C11 160.6(6) 13 . . . ?
C8 Fe1 C7 C11 -118.5(8) . . . . ?
C9 Fe1 C7 C11 177.5(15) 13 . . . ?
C9 Fe1 C7 C11 -80.4(8) . . . . ?
C7 Fe1 C7 C8 -121.9(5) 13 . . . ?
C11 Fe1 C7 C8 -161.7(6) 13 . . . ?
C11 Fe1 C7 C8 118.5(8) . . . . ?
C10 Fe1 C7 C8 177.1(12) 13 . . . ?
C10 Fe1 C7 C8 79.4(8) . . . . ?
C8 Fe1 C7 C8 -81.0(8) 13 . . . ?
C9 Fe1 C7 C8 -64.0(16) 13 . . . ?
C9 Fe1 C7 C8 38.1(9) . . . . ?
C7 Fe1 C7 P1 -1.8(9) 13 . . . ?
C11 Fe1 C7 P1 -41.6(8) 13 . . . ?
C11 Fe1 C7 P1 -121.5(9) . . . . ?
C10 Fe1 C7 P1 -62.8(15) 13 . . . ?
C10 Fe1 C7 P1 -160.5(9) . . . . ?
C8 Fe1 C7 P1 39.1(8) 13 . . . ?
C8 Fe1 C7 P1 120.1(9) . . . . ?
C9 Fe1 C7 P1 56.0(17) 13 . . . ?
C9 Fe1 C7 P1 158.1(10) . . . . ?
C11 C7 C8 C9 -0.3(11) . . . . ?
P1 C7 C8 C9 -174.8(8) . . . . ?
Fe1 C7 C8 C9 -60.8(8) . . . . ?
C11 C7 C8 Fe1 60.5(5) . . . . ?
P1 C7 C8 Fe1 -114.0(6) . . . . ?
C7 Fe1 C8 C9 117.0(12) . . . . ?
C7 Fe1 C8 C9 -170.2(10) 13 . . . ?
C11 Fe1 C8 C9 158.6(14) 13 . . . ?
C11 Fe1 C8 C9 79.1(10) . . . . ?
C10 Fe1 C8 C9 -59.7(17) 13 . . . ?
C10 Fe1 C8 C9 34.0(12) . . . . ?
C8 Fe1 C8 C9 -126.5(10) 13 . . . ?
C9 Fe1 C8 C9 -87.4(12) 13 . . . ?
C7 Fe1 C8 C7 72.9(6) 13 . . . ?
C11 Fe1 C8 C7 41.6(13) 13 . . . ?
C11 Fe1 C8 C7 -37.9(5) . . . . ?
C10 Fe1 C8 C7 -176.7(14) 13 . . . ?
C10 Fe1 C8 C7 -82.9(8) . . . . ?
C8 Fe1 C8 C7 116.5(5) 13 . . . ?
C9 Fe1 C8 C7 155.6(6) 13 . . . ?
C9 Fe1 C8 C7 -117.0(12) . . . . ?
C7 C8 C9 C10 1.8(18) . . . . ?
Fe1 C8 C9 C10 -56.7(14) . . . . ?
C7 C8 C9 Fe1 58.5(6) . . . . ?
C7 Fe1 C9 C10 83.3(12) . . . . ?
C7 Fe1 C9 C10 146.8(13) 13 . . . ?
C11 Fe1 C9 C10 -28(2) 13 . . . ?
C11 Fe1 C9 C10 39.0(10) . . . . ?
C10 Fe1 C9 C10 -77.9(15) 13 . . . ?
C8 Fe1 C9 C10 -165.5(10) 13 . . . ?
C8 Fe1 C9 C10 123.6(16) . . . . ?
C9 Fe1 C9 C10 -120.6(13) 13 . . . ?
C7 Fe1 C9 C8 -40.3(7) . . . . ?
C7 Fe1 C9 C8 23(2) 13 . . . ?
C11 Fe1 C9 C8 -151.7(13) 13 . . . ?
C11 Fe1 C9 C8 -84.5(8) . . . . ?
C10 Fe1 C9 C8 158.5(8) 13 . . . ?
C10 Fe1 C9 C8 -123.6(16) . . . . ?
C8 Fe1 C9 C8 71.0(10) 13 . . . ?
C9 Fe1 C9 C8 115.9(7) 13 . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
Fe1 C9 C10 C11 -59.3(10) . . . . ?
C8 C9 C10 Fe1 56.7(12) . . . . ?
C7 Fe1 C10 C9 -81.1(11) . . . . ?
C7 Fe1 C10 C9 -148.0(11) 13 . . . ?
C11 Fe1 C10 C9 169.4(8) 13 . . . ?
C11 Fe1 C10 C9 -119.2(14) . . . . ?
C10 Fe1 C10 C9 123.5(9) 13 . . . ?
C8 Fe1 C10 C9 38(2) 13 . . . ?
C8 Fe1 C10 C9 -35.4(10) . . . . ?
C9 Fe1 C10 C9 82.5(16) 13 . . . ?
C7 Fe1 C10 C11 38.2(6) . . . . ?
C7 Fe1 C10 C11 -28.7(16) 13 . . . ?
C11 Fe1 C10 C11 -71.4(9) 13 . . . ?
C10 Fe1 C10 C11 -117.3(8) 13 . . . ?
C8 Fe1 C10 C11 157.1(13) 13 . . . ?
C8 Fe1 C10 C11 83.9(7) . . . . ?
C9 Fe1 C10 C11 -158.3(10) 13 . . . ?
C9 Fe1 C10 C11 119.2(14) . . . . ?
C8 C7 C11 C10 -1.2(10) . . . . ?
P1 C7 C11 C10 173.2(7) . . . . ?
Fe1 C7 C11 C10 59.4(8) . . . . ?
C8 C7 C11 Fe1 -60.6(5) . . . . ?
P1 C7 C11 Fe1 113.9(6) . . . . ?
C9 C10 C11 C7 2.4(17) . . . . ?
Fe1 C10 C11 C7 -59.0(6) . . . . ?
C9 C10 C11 Fe1 61.4(14) . . . . ?
C7 Fe1 C11 C7 -74.0(6) 13 . . . ?
C11 Fe1 C11 C7 -115.6(5) 13 . . . ?
C10 Fe1 C11 C7 -156.3(7) 13 . . . ?
C10 Fe1 C11 C7 118.1(10) . . . . ?
C8 Fe1 C11 C7 -43.8(13) 13 . . . ?
C8 Fe1 C11 C7 39.2(5) . . . . ?
C9 Fe1 C11 C7 -177.1(17) 13 . . . ?
C9 Fe1 C11 C7 82.2(7) . . . . ?
C7 Fe1 C11 C10 -118.1(10) . . . . ?
C7 Fe1 C11 C10 167.9(8) 13 . . . ?
C11 Fe1 C11 C10 126.2(7) 13 . . . ?
C10 Fe1 C11 C10 85.6(10) 13 . . . ?
C8 Fe1 C11 C10 -161.9(11) 13 . . . ?
C8 Fe1 C11 C10 -78.9(8) . . . . ?
C9 Fe1 C11 C10 64.8(19) 13 . . . ?
C9 Fe1 C11 C10 -35.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 979417'
