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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_k12kcm48a

_audit_creation_date             2014-04-28T12:36:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C70 H56 Cl2 Cu2 Fe2 N2 P2), C H2 Cl2'
_chemical_formula_sum            'C141 H114 Cl6 Cu4 Fe4 N4 P4'
_chemical_formula_weight         2678.5
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.9453(2)
_cell_length_b                   20.3553(4)
_cell_length_c                   27.9598(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6229.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    112109
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.373

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'brown, orange'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2740
_exptl_special_details           
;
 The structure was twinned and was refined as a racemic twin in space group
P2(1)2(1)2(1).  The quality of the crystal and of the data was poor. The 
ferrocene rings suffered from rotational disorder which could not be modelled
as independent rings, and is teh cause of the two A ALERTS eferring to the
Hirshfeld tests. This disorder and the general poor quality of the data are 
reflected in the high R factors. Despite extensive efforts it has not been
possible to improve the model but we feel that the final model does 
show the gross structure and the atom connectivity correctly. 
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        multi-scan from symmetry-related measurements
        Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_T_max  0.9354
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.935

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '556 9.8 degree images with ω scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_number            32433
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         5.138
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_number_total             10327
_reflns_number_gt                7832
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
 Methods in Enzymology, Volume 276: Macromolecular Crystallography,
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  
;
 'WinGX publication routines, Farrugia,
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1666P)²+32.9581P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10327
_refine_ls_number_parameters     736
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2793
_refine_ls_wR_factor_gt          0.2548
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.006
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65988(19) 0.71868(9) 0.74724(7) 0.0413(5) Uani 1 d . .
Cu2 Cu 0.83678(18) 0.61023(9) 0.75665(7) 0.0362(5) Uani 1 d . .
Cl1 Cl 0.8492(3) 0.71740(15) 0.79489(16) 0.0411(10) Uani 1 d . .
Cl2 Cl 0.6496(3) 0.61255(14) 0.70673(12) 0.0263(7) Uani 1 d . .
Fe1 Fe -0.1122(3) 0.80410(18) 0.94176(11) 0.0677(9) Uani 1 d . .
C1 C -0.247(2) 0.8676(14) 0.9188(13) 0.102(10) Uani 1 d . .
H1 H -0.329 0.856 0.9154 0.122 Uiso 1 calc . .
C2 C -0.150(3) 0.8602(10) 0.8815(10) 0.083(8) Uani 1 d . .
H2 H -0.1613 0.8452 0.8503 0.1 Uiso 1 calc . .
C3 C -0.037(3) 0.8807(12) 0.9029(10) 0.091(9) Uani 1 d . .
H3 H 0.0393 0.883 0.8882 0.109 Uiso 1 calc . .
C4 C -0.066(2) 0.897(3) 0.9522(10) 0.18(2) Uani 1 d . .
H4 H -0.0103 0.9082 0.976 0.215 Uiso 1 calc . .
C5 C -0.198(4) 0.8935(16) 0.9575(11) 0.132(14) Uani 1 d . .
H5 H -0.2408 0.9074 0.9843 0.159 Uiso 1 calc . .
C6 C -0.0096(12) 0.7460(11) 0.9837(5) 0.089(9) Uani 1 d . .
H6 H 0.0496 0.7607 1.005 0.106 Uiso 1 calc . .
C7 C -0.1358(13) 0.7378(11) 0.9937(5) 0.090(9) Uani 1 d . .
H7 H -0.1739 0.7463 1.0228 0.108 Uiso 1 calc . .
C8 C -0.1937(10) 0.7144(10) 0.9516(6) 0.081(7) Uani 1 d . .
H8 H -0.2764 0.7049 0.9482 0.098 Uiso 1 calc . .
C9 C -0.1033(13) 0.7081(9) 0.9155(4) 0.071(6) Uani 1 d . .
H9 H -0.1163 0.6938 0.8843 0.085 Uiso 1 calc . .
C10 C 0.0105(10) 0.7276(9) 0.9353(5) 0.070(6) Uani 1 d . .
C11 C 0.1220(16) 0.7358(11) 0.9109(7) 0.057(5) Uani 1 d . .
C12 C 0.2159(17) 0.7319(10) 0.8855(7) 0.054(5) Uani 1 d . .
C13 C 0.3175(16) 0.7303(9) 0.8566(6) 0.047(4) Uani 1 d . .
C14 C 0.3170(17) 0.6897(9) 0.8168(6) 0.050(5) Uani 1 d . .
H14 H 0.2469 0.6658 0.8096 0.06 Uiso 1 calc . .
C15 C 0.4182(14) 0.6838(8) 0.7873(6) 0.041(4) Uani 1 d . .
H15 H 0.414 0.6578 0.76 0.049 Uiso 1 calc . .
C16 C 0.4292(17) 0.7612(9) 0.8672(6) 0.048(5) Uani 1 d . .
H16 H 0.436 0.7872 0.8945 0.058 Uiso 1 calc . .
C17 C 0.5301(18) 0.7533(9) 0.8370(6) 0.049(4) Uani 1 d . .
H17 H 0.6029 0.7746 0.8443 0.059 Uiso 1 calc . .
N1 N 0.5241(12) 0.7160(6) 0.7983(5) 0.037(3) Uani 1 d . .
Fe2 Fe 1.6090(2) 0.51753(12) 0.55817(9) 0.0467(7) Uani 1 d . .
C18 C 1.667(3) 0.4741(10) 0.6193(8) 0.078(8) Uani 1 d . .
H18 H 1.6773 0.4944 0.6488 0.093 Uiso 1 calc . .
C19 C 1.560(2) 0.4436(9) 0.6031(8) 0.066(6) Uani 1 d . .
H19 H 1.4875 0.4406 0.6205 0.079 Uiso 1 calc . .
C20 C 1.577(2) 0.4184(10) 0.5572(8) 0.062(5) Uani 1 d . .
H20 H 1.52 0.3974 0.5378 0.075 Uiso 1 calc . .
C21 C 1.7049(19) 0.4324(11) 0.5466(9) 0.068(6) Uani 1 d . .
H21 H 1.7469 0.4193 0.5193 0.081 Uiso 1 calc . .
C22 C 1.753(2) 0.4684(12) 0.5837(11) 0.086(9) Uani 1 d . .
H22 H 1.831 0.4862 0.5846 0.103 Uiso 1 calc . .
C23 C 1.5948(18) 0.6146(9) 0.5728(9) 0.068(6) Uani 1 d . .
H23 H 1.619 0.6351 0.6009 0.081 Uiso 1 calc . .
C24 C 1.668(2) 0.6032(12) 0.5315(11) 0.084(8) Uani 1 d . .
H24 H 1.7491 0.6158 0.5281 0.101 Uiso 1 calc . .
C25 C 1.598(2) 0.5696(13) 0.4964(9) 0.077(8) Uani 1 d . .
H25 H 1.6251 0.557 0.4662 0.093 Uiso 1 calc . .
C26 C 1.4827(18) 0.5589(12) 0.5149(7) 0.061(6) Uani 1 d . .
H26 H 1.4189 0.5369 0.4999 0.073 Uiso 1 calc . .
C27 C 1.4797(16) 0.5888(8) 0.5625(7) 0.048(5) Uani 1 d . .
C28 C 1.3761(18) 0.5887(8) 0.5919(6) 0.049(5) Uani 1 d . .
C29 C 1.2870(17) 0.5903(9) 0.6182(7) 0.050(5) Uani 1 d . .
C30 C 1.1795(15) 0.5980(8) 0.6491(6) 0.039(4) Uani 1 d . .
C31 C 1.1804(14) 0.6395(7) 0.6872(6) 0.037(4) Uani 1 d . .
H31 H 1.2504 0.6631 0.6949 0.044 Uiso 1 calc . .
C32 C 1.0745(16) 0.6460(8) 0.7146(6) 0.044(4) Uani 1 d . .
H32 H 1.0736 0.6772 0.7389 0.053 Uiso 1 calc . .
C33 C 1.0773(16) 0.5608(10) 0.6411(6) 0.048(4) Uani 1 d . .
H33 H 1.074 0.5314 0.6157 0.058 Uiso 1 calc . .
C34 C 0.9792(16) 0.5679(10) 0.6717(7) 0.054(5) Uani 1 d . .
H34 H 0.911 0.5415 0.6668 0.065 Uiso 1 calc . .
P1 P 0.6380(4) 0.79986(18) 0.69640(15) 0.0366(10) Uani 1 d . .
C35 C 0.7582(14) 0.8100(8) 0.6521(6) 0.039(4) Uani 1 d . .
C36 C 0.8357(16) 0.7543(9) 0.6423(6) 0.046(4) Uani 1 d . .
H36 H 0.8229 0.7152 0.6587 0.055 Uiso 1 calc . .
C37 C 0.9263(18) 0.7577(11) 0.6098(8) 0.063(6) Uani 1 d . .
H37 H 0.9755 0.7213 0.604 0.076 Uiso 1 calc . .
C38 C 0.9463(15) 0.8165(9) 0.5846(6) 0.045(4) Uani 1 d . .
H38 H 1.0071 0.8187 0.5614 0.054 Uiso 1 calc . .
C39 C 0.8758(17) 0.8709(10) 0.5942(6) 0.054(5) Uani 1 d . .
H39 H 0.8899 0.9099 0.5779 0.065 Uiso 1 calc . .
C40 C 0.7814(15) 0.8677(8) 0.6290(6) 0.038(4) Uani 1 d . .
H40 H 0.7355 0.9049 0.6361 0.046 Uiso 1 calc . .
C41 C 0.6253(15) 0.8817(8) 0.7239(6) 0.041(4) Uani 1 d . .
C42 C 0.5457(15) 0.9303(8) 0.7092(6) 0.038(4) Uani 1 d . .
H42 H 0.4968 0.9237 0.6824 0.046 Uiso 1 calc . .
C43 C 0.5385(18) 0.9898(8) 0.7348(6) 0.047(4) Uani 1 d . .
H43 H 0.4827 1.0218 0.7254 0.056 Uiso 1 calc . .
C44 C 0.6123(17) 1.0009(8) 0.7729(7) 0.051(4) Uani 1 d . .
H44 H 0.6084 1.0404 0.7895 0.061 Uiso 1 calc . .
C45 C 0.697(2) 0.9502(11) 0.7871(7) 0.063(6) Uani 1 d . .
H45 H 0.7493 0.9571 0.8128 0.076 Uiso 1 calc . .
C46 C 0.6997(17) 0.8933(9) 0.7634(7) 0.049(4) Uani 1 d . .
H46 H 0.7529 0.8605 0.7735 0.059 Uiso 1 calc . .
C47 C 0.5017(15) 0.7941(8) 0.6597(7) 0.041(4) Uani 1 d . .
C48 C 0.3854(15) 0.8001(8) 0.6802(9) 0.056(5) Uani 1 d . .
H48 H 0.3824 0.8093 0.7127 0.068 Uiso 1 calc . .
C49 C 0.279(2) 0.7939(12) 0.6576(9) 0.068(6) Uani 1 d . .
H49 H 0.2044 0.8001 0.6732 0.082 Uiso 1 calc . .
C50 C 0.2846(17) 0.7776(10) 0.6101(12) 0.075(8) Uani 1 d . .
H50 H 0.2126 0.7723 0.5929 0.09 Uiso 1 calc . .
C51 C 0.3972(18) 0.7689(10) 0.5868(8) 0.061(5) Uani 1 d . .
H51 H 0.3995 0.7577 0.5546 0.073 Uiso 1 calc . .
C52 C 0.5037(17) 0.7769(7) 0.6121(7) 0.047(5) Uani 1 d . .
H52 H 0.5782 0.7706 0.5968 0.057 Uiso 1 calc . .
N2 N 0.9764(11) 0.6104(6) 0.7080(4) 0.034(3) Uani 1 d . .
P2 P 0.8570(4) 0.52986(17) 0.80838(14) 0.0318(9) Uani 1 d . .
C53 C 0.9920(12) 0.5367(7) 0.8464(6) 0.028(3) Uani 1 d . .
C54 C 1.1073(16) 0.5321(7) 0.8261(6) 0.042(4) Uani 1 d . .
H54 H 1.1144 0.5239 0.7935 0.05 Uiso 1 calc . .
C55 C 1.2105(15) 0.5393(8) 0.8530(7) 0.048(5) Uani 1 d . .
H55 H 1.2868 0.5332 0.8391 0.058 Uiso 1 calc . .
C56 C 1.2024(16) 0.5557(9) 0.9010(7) 0.048(4) Uani 1 d . .
H56 H 1.2729 0.5633 0.9187 0.057 Uiso 1 calc . .
C57 C 1.0871(16) 0.5607(9) 0.9228(7) 0.053(5) Uani 1 d . .
H57 H 1.0799 0.5701 0.9553 0.063 Uiso 1 calc . .
C58 C 0.9825(14) 0.5512(8) 0.8941(6) 0.042(4) Uani 1 d . .
H58 H 0.9055 0.5547 0.9079 0.051 Uiso 1 calc . .
C59 C 0.8677(14) 0.4507(8) 0.7784(6) 0.037(4) Uani 1 d . .
C60 C 0.9595(16) 0.4020(8) 0.7894(7) 0.045(4) Uani 1 d . .
H60 H 1.014 0.4086 0.8144 0.054 Uiso 1 calc . .
C61 C 0.9654(15) 0.3459(7) 0.7625(6) 0.042(4) Uani 1 d . .
H61 H 1.0244 0.3149 0.7703 0.051 Uiso 1 calc . .
C62 C 0.8893(17) 0.3330(8) 0.7249(6) 0.047(4) Uani 1 d . .
H62 H 0.8995 0.2952 0.7067 0.057 Uiso 1 calc . .
C63 C 0.7946(17) 0.3782(9) 0.7141(7) 0.051(5) Uani 1 d . .
H63 H 0.7379 0.3695 0.6901 0.061 Uiso 1 calc . .
C64 C 0.7891(14) 0.4384(7) 0.7416(6) 0.036(4) Uani 1 d . .
H64 H 0.7302 0.4696 0.734 0.044 Uiso 1 calc . .
C65 C 0.7317(13) 0.5218(7) 0.8518(6) 0.031(3) Uani 1 d . .
C66 C 0.7169(15) 0.4618(9) 0.8783(6) 0.040(4) Uani 1 d . .
H66 H 0.7686 0.4263 0.873 0.048 Uiso 1 calc . .
C67 C 0.6234(15) 0.4579(8) 0.9120(6) 0.042(4) Uani 1 d . .
H67 H 0.6097 0.4192 0.9288 0.051 Uiso 1 calc . .
C68 C 0.5510(16) 0.5130(11) 0.9201(8) 0.058(5) Uani 1 d . .
H68 H 0.49 0.5109 0.9432 0.07 Uiso 1 calc . .
C69 C 0.5668(17) 0.5704(9) 0.8949(7) 0.053(5) Uani 1 d . .
H69 H 0.5177 0.6067 0.9013 0.064 Uiso 1 calc . .
C70 C 0.6564(14) 0.5737(7) 0.8601(6) 0.039(4) Uani 1 d . .
H70 H 0.6652 0.6119 0.8422 0.047 Uiso 1 calc . .
C71 C 0.671(3) 0.8511(12) 0.4992(15) 0.070(11) Uiso 0.5 d . .
H71A H 0.6945 0.869 0.53 0.084 Uiso 0.5 calc . .
H71B H 0.735 0.862 0.4766 0.084 Uiso 0.5 calc . .
Cl3 Cl 0.6614(10) 0.7645(5) 0.5041(3) 0.064(3) Uani 0.5 d . .
Cl4 Cl 0.5343(14) 0.8893(7) 0.4807(4) 0.089(4) Uani 0.5 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu1 N1 2.061(13) . ?
Cu1 P1 2.193(4) . ?
Cu1 Cl2 2.442(3) . ?
Cu1 Cl1 2.463(5) . ?
Cu1 Cu2 2.948(2) . ?
Cu2 N2 2.047(12) . ?
Cu2 P2 2.195(4) . ?
Cu2 Cl1 2.433(4) . ?
Cu2 Cl2 2.479(4) . ?
Fe1 C4 1.98(5) . ?
Fe1 C7 2.00(2) . ?
Fe1 C6 2.009(18) . ?
Fe1 C8 2.050(18) . ?
Fe1 C10 2.064(16) . ?
Fe1 C1 2.07(2) . ?
Fe1 C3 2.07(3) . ?
Fe1 C2 2.08(2) . ?
Fe1 C5 2.09(3) . ?
Fe1 C9 2.089(17) . ?
C1 C5 1.32(4) . ?
C1 C2 1.50(4) . ?
C1 H1 0.93 . ?
C2 C3 1.44(3) . ?
C2 H2 0.93 . ?
C3 C4 1.46(4) . ?
C3 H3 0.93 . ?
C4 C5 1.45(5) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C10 1.42 . ?
C6 C7 1.42 . ?
C6 H6 0.93 . ?
C7 C8 1.42 . ?
C7 H7 0.93 . ?
C8 C9 1.42 . ?
C8 H8 0.93 . ?
C9 C10 1.42 . ?
C9 H9 0.93 . ?
C10 C11 1.41(2) . ?
C11 C12 1.25(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.39(2) . ?
C13 C16 1.41(3) . ?
C14 C15 1.38(2) . ?
C14 H14 0.93 . ?
C15 N1 1.37(2) . ?
C15 H15 0.93 . ?
C16 C17 1.40(2) . ?
C16 H16 0.93 . ?
C17 N1 1.32(2) . ?
C17 H17 0.93 . ?
Fe2 C22 1.996(19) . ?
Fe2 C24 2.00(2) . ?
Fe2 C18 2.025(19) . ?
Fe2 C25 2.03(2) . ?
Fe2 C26 2.021(19) . ?
Fe2 C27 2.030(16) . ?
Fe2 C19 2.03(2) . ?
Fe2 C23 2.02(2) . ?
Fe2 C20 2.049(19) . ?
Fe2 C21 2.05(2) . ?
C18 C22 1.38(4) . ?
C18 C19 1.40(3) . ?
C18 H18 0.93 . ?
C19 C20 1.40(3) . ?
C19 H19 0.93 . ?
C20 C21 1.46(3) . ?
C20 H20 0.93 . ?
C21 C22 1.37(3) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C27 1.40(3) . ?
C23 C24 1.42(3) . ?
C23 H23 0.93 . ?
C24 C25 1.42(4) . ?
C24 H24 0.93 . ?
C25 C26 1.38(3) . ?
C25 H25 0.93 . ?
C26 C27 1.46(3) . ?
C26 H26 0.93 . ?
C27 C28 1.40(3) . ?
C28 C29 1.22(3) . ?
C29 C30 1.47(2) . ?
C30 C31 1.36(2) . ?
C30 C33 1.37(2) . ?
C31 C32 1.40(2) . ?
C31 H31 0.93 . ?
C32 N2 1.31(2) . ?
C32 H32 0.93 . ?
C33 C34 1.38(2) . ?
C33 H33 0.93 . ?
C34 N2 1.33(2) . ?
C34 H34 0.93 . ?
P1 C35 1.819(17) . ?
P1 C47 1.815(18) . ?
P1 C41 1.839(17) . ?
C35 C40 1.36(2) . ?
C35 C36 1.44(2) . ?
C36 C37 1.35(3) . ?
C36 H36 0.93 . ?
C37 C38 1.41(3) . ?
C37 H37 0.93 . ?
C38 C39 1.38(3) . ?
C38 H38 0.93 . ?
C39 C40 1.42(2) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.38(2) . ?
C41 C46 1.39(2) . ?
C42 C43 1.41(2) . ?
C42 H42 0.93 . ?
C43 C44 1.36(2) . ?
C43 H43 0.93 . ?
C44 C45 1.44(3) . ?
C44 H44 0.93 . ?
C45 C46 1.34(3) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C47 C52 1.38(3) . ?
C47 C48 1.40(2) . ?
C48 C49 1.33(3) . ?
C48 H48 0.93 . ?
C49 C50 1.37(3) . ?
C49 H49 0.93 . ?
C50 C51 1.40(3) . ?
C50 H50 0.93 . ?
C51 C52 1.37(3) . ?
C51 H51 0.93 . ?
C52 H52 0.93 . ?
P2 C59 1.819(16) . ?
P2 C53 1.825(15) . ?
P2 C65 1.839(15) . ?
C53 C58 1.37(2) . ?
C53 C54 1.39(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.93 . ?
C55 C56 1.39(3) . ?
C55 H55 0.93 . ?
C56 C57 1.41(3) . ?
C56 H56 0.93 . ?
C57 C58 1.41(2) . ?
C57 H57 0.93 . ?
C58 H58 0.93 . ?
C59 C64 1.37(2) . ?
C59 C60 1.44(2) . ?
C60 C61 1.37(2) . ?
C60 H60 0.93 . ?
C61 C62 1.37(2) . ?
C61 H61 0.93 . ?
C62 C63 1.42(3) . ?
C62 H62 0.93 . ?
C63 C64 1.45(2) . ?
C63 H63 0.93 . ?
C64 H64 0.93 . ?
C65 C70 1.36(2) . ?
C65 C66 1.44(2) . ?
C66 C67 1.39(2) . ?
C66 H66 0.93 . ?
C67 C68 1.39(3) . ?
C67 H67 0.93 . ?
C68 C69 1.37(3) . ?
C68 H68 0.93 . ?
C69 C70 1.38(2) . ?
C69 H69 0.93 . ?
C70 H70 0.93 . ?
C71 Cl4 1.76(2) . ?
C71 Cl3 1.77(2) . ?
C71 H71A 0.97 . ?
C71 H71B 0.97 . ?

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
N1 Cu1 P1 113.0(4) . . ?
N1 Cu1 Cl2 105.4(4) . . ?
P1 Cu1 Cl2 111.16(16) . . ?
N1 Cu1 Cl1 103.4(4) . . ?
P1 Cu1 Cl1 116.76(16) . . ?
Cl2 Cu1 Cl1 106.27(13) . . ?
N1 Cu1 Cu2 113.1(4) . . ?
P1 Cu1 Cu2 133.93(14) . . ?
Cl2 Cu1 Cu2 53.77(10) . . ?
Cl1 Cu1 Cu2 52.52(9) . . ?
N2 Cu2 P2 111.4(4) . . ?
N2 Cu2 Cl1 104.4(4) . . ?
P2 Cu2 Cl1 111.90(16) . . ?
N2 Cu2 Cl2 104.0(4) . . ?
P2 Cu2 Cl2 117.95(15) . . ?
Cl1 Cu2 Cl2 106.04(14) . . ?
N2 Cu2 Cu1 115.4(4) . . ?
P2 Cu2 Cu1 133.09(13) . . ?
Cl1 Cu2 Cu1 53.45(11) . . ?
Cl2 Cu2 Cu1 52.62(9) . . ?
Cu2 Cl1 Cu1 74.04(13) . . ?
Cu1 Cl2 Cu2 73.61(11) . . ?
C4 Fe1 C7 124.8(11) . . ?
C4 Fe1 C6 109.6(10) . . ?
C7 Fe1 C6 41.5(4) . . ?
C4 Fe1 C8 160.4(10) . . ?
C7 Fe1 C8 41.0(4) . . ?
C6 Fe1 C8 68.9(5) . . ?
C4 Fe1 C10 124.6(9) . . ?
C7 Fe1 C10 68.8(4) . . ?
C6 Fe1 C10 40.8(3) . . ?
C8 Fe1 C10 67.9(4) . . ?
C4 Fe1 C1 68.3(11) . . ?
C7 Fe1 C1 123.7(12) . . ?
C6 Fe1 C1 161.8(11) . . ?
C8 Fe1 C1 106.7(10) . . ?
C10 Fe1 C1 155.6(10) . . ?
C4 Fe1 C3 42.0(11) . . ?
C7 Fe1 C3 160.1(9) . . ?
C6 Fe1 C3 121.8(9) . . ?
C8 Fe1 C3 156.0(8) . . ?
C10 Fe1 C3 105.2(9) . . ?
C1 Fe1 C3 69.6(13) . . ?
C4 Fe1 C2 69.2(11) . . ?
C7 Fe1 C2 159.1(9) . . ?
C6 Fe1 C2 155.4(10) . . ?
C8 Fe1 C2 120.7(8) . . ?
C10 Fe1 C2 118.3(9) . . ?
C1 Fe1 C2 42.3(12) . . ?
C3 Fe1 C2 40.6(10) . . ?
C4 Fe1 C5 41.6(13) . . ?
C7 Fe1 C5 112.1(11) . . ?
C6 Fe1 C5 129.7(11) . . ?
C8 Fe1 C5 123.5(12) . . ?
C10 Fe1 C5 164.8(12) . . ?
C1 Fe1 C5 37.0(11) . . ?
C3 Fe1 C5 68.5(13) . . ?
C2 Fe1 C5 66.6(12) . . ?
C4 Fe1 C9 158.9(9) . . ?
C7 Fe1 C9 68.3(4) . . ?
C6 Fe1 C9 68.2(4) . . ?
C8 Fe1 C9 40.1(3) . . ?
C10 Fe1 C9 40.0(3) . . ?
C1 Fe1 C9 120.6(9) . . ?
C3 Fe1 C9 120.0(8) . . ?
C2 Fe1 C9 103.7(8) . . ?
C5 Fe1 C9 155.2(12) . . ?
C5 C1 C2 109(3) . . ?
C5 C1 Fe1 72.6(18) . . ?
C2 C1 Fe1 69.3(12) . . ?
C5 C1 H1 125.7 . . ?
C2 C1 H1 125.6 . . ?
Fe1 C1 H1 124.1 . . ?
C3 C2 C1 107(2) . . ?
C3 C2 Fe1 69.5(15) . . ?
C1 C2 Fe1 68.4(14) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
Fe1 C2 H2 127.2 . . ?
C4 C3 C2 106(3) . . ?
C4 C3 Fe1 66(3) . . ?
C2 C3 Fe1 69.9(15) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
Fe1 C3 H3 128.7 . . ?
C3 C4 C5 108(2) . . ?
C3 C4 Fe1 72(2) . . ?
C5 C4 Fe1 73(2) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 120.2 . . ?
C1 C5 C4 110(2) . . ?
C1 C5 Fe1 70.4(15) . . ?
C4 C5 Fe1 65(2) . . ?
C1 C5 H5 124.8 . . ?
C4 C5 H5 124.9 . . ?
Fe1 C5 H5 131.3 . . ?
C10 C6 C7 108 . . ?
C10 C6 Fe1 71.7(7) . . ?
C7 C6 Fe1 68.9(7) . . ?
C10 C6 H6 126 . . ?
C7 C6 H6 126 . . ?
Fe1 C6 H6 125 . . ?
C8 C7 C6 108 . . ?
C8 C7 Fe1 71.4(7) . . ?
C6 C7 Fe1 69.6(6) . . ?
C8 C7 H7 126 . . ?
C6 C7 H7 126 . . ?
Fe1 C7 H7 124.6 . . ?
C7 C8 C9 108 . . ?
C7 C8 Fe1 67.6(7) . . ?
C9 C8 Fe1 71.4(6) . . ?
C7 C8 H8 126 . . ?
C9 C8 H8 126 . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 C10 108 . . ?
C8 C9 Fe1 68.5(7) . . ?
C10 C9 Fe1 69.1(6) . . ?
C8 C9 H9 126 . . ?
C10 C9 H9 126 . . ?
Fe1 C9 H9 128 . . ?
C11 C10 C6 124.4(14) . . ?
C11 C10 C9 127.2(13) . . ?
C6 C10 C9 108 . . ?
C11 C10 Fe1 121.1(13) . . ?
C6 C10 Fe1 67.5(7) . . ?
C9 C10 Fe1 71.0(7) . . ?
C12 C11 C10 168(2) . . ?
C11 C12 C13 177(2) . . ?
C12 C13 C14 118.9(19) . . ?
C12 C13 C16 124.6(17) . . ?
C14 C13 C16 116.1(15) . . ?
C15 C14 C13 121.7(16) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N1 C15 C14 120.3(15) . . ?
N1 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C13 120.4(15) . . ?
C17 C16 H16 119.8 . . ?
C13 C16 H16 119.8 . . ?
N1 C17 C16 121.4(17) . . ?
N1 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 N1 C15 120.0(15) . . ?
C17 N1 Cu1 121.0(12) . . ?
C15 N1 Cu1 118.0(11) . . ?
C22 Fe2 C24 108.4(11) . . ?
C22 Fe2 C18 40.0(11) . . ?
C24 Fe2 C18 126.4(13) . . ?
C22 Fe2 C25 127.7(11) . . ?
C24 Fe2 C25 41.3(11) . . ?
C18 Fe2 C25 164.7(13) . . ?
C22 Fe2 C26 164.1(11) . . ?
C24 Fe2 C26 68.6(11) . . ?
C18 Fe2 C26 154.2(11) . . ?
C25 Fe2 C26 39.9(9) . . ?
C22 Fe2 C27 152.4(11) . . ?
C24 Fe2 C27 67.9(8) . . ?
C18 Fe2 C27 118.6(9) . . ?
C25 Fe2 C27 68.7(8) . . ?
C26 Fe2 C27 42.4(8) . . ?
C22 Fe2 C19 67.5(11) . . ?
C24 Fe2 C19 163.6(11) . . ?
C18 Fe2 C19 40.3(10) . . ?
C25 Fe2 C19 153.7(11) . . ?
C26 Fe2 C19 119.8(10) . . ?
C27 Fe2 C19 107.9(8) . . ?
C22 Fe2 C23 118.5(10) . . ?
C24 Fe2 C23 41.4(9) . . ?
C18 Fe2 C23 106.3(10) . . ?
C25 Fe2 C23 70.0(11) . . ?
C26 Fe2 C23 70.2(10) . . ?
C27 Fe2 C23 40.3(8) . . ?
C19 Fe2 C23 125.3(9) . . ?
C22 Fe2 C20 69.3(10) . . ?
C24 Fe2 C20 155.2(10) . . ?
C18 Fe2 C20 68.6(10) . . ?
C25 Fe2 C20 119.5(11) . . ?
C26 Fe2 C20 106.6(10) . . ?
C27 Fe2 C20 125.8(9) . . ?
C19 Fe2 C20 40.0(8) . . ?
C23 Fe2 C20 162.1(8) . . ?
C22 Fe2 C21 39.7(9) . . ?
C24 Fe2 C21 120.8(9) . . ?
C18 Fe2 C21 66.8(9) . . ?
C25 Fe2 C21 109.6(10) . . ?
C26 Fe2 C21 127.4(9) . . ?
C27 Fe2 C21 165.8(9) . . ?
C19 Fe2 C21 67.0(9) . . ?
C23 Fe2 C21 153.6(9) . . ?
C20 Fe2 C21 41.7(9) . . ?
C22 C18 C19 108(2) . . ?
C22 C18 Fe2 68.8(12) . . ?
C19 C18 Fe2 70.1(12) . . ?
C22 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Fe2 C18 H18 126.4 . . ?
C20 C19 C18 110(2) . . ?
C20 C19 Fe2 70.6(12) . . ?
C18 C19 Fe2 69.6(13) . . ?
C20 C19 H19 124.8 . . ?
C18 C19 H19 124.8 . . ?
Fe2 C19 H19 126.6 . . ?
C19 C20 C21 104(2) . . ?
C19 C20 Fe2 69.4(12) . . ?
C21 C20 Fe2 69.2(11) . . ?
C19 C20 H20 127.9 . . ?
C21 C20 H20 127.9 . . ?
Fe2 C20 H20 125.1 . . ?
C22 C21 C20 108(2) . . ?
C22 C21 Fe2 68.0(12) . . ?
C20 C21 Fe2 69.1(12) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 128.8 . . ?
C18 C22 C21 109(2) . . ?
C18 C22 Fe2 71.1(12) . . ?
C21 C22 Fe2 72.3(12) . . ?
C18 C22 H22 125.4 . . ?
C21 C22 H22 125.4 . . ?
Fe2 C22 H22 122.8 . . ?
C27 C23 C24 106(2) . . ?
C27 C23 Fe2 70.1(11) . . ?
C24 C23 Fe2 68.5(13) . . ?
C27 C23 H23 126.9 . . ?
C24 C23 H23 126.9 . . ?
Fe2 C23 H23 126 . . ?
C23 C24 C25 110(2) . . ?
C23 C24 Fe2 70.1(12) . . ?
C25 C24 Fe2 70.4(13) . . ?
C23 C24 H24 125.2 . . ?
C25 C24 H24 125.1 . . ?
Fe2 C24 H24 125.9 . . ?
C26 C25 C24 108(2) . . ?
C26 C25 Fe2 69.7(12) . . ?
C24 C25 Fe2 68.3(13) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Fe2 C25 H25 127.5 . . ?
C25 C26 C27 107(2) . . ?
C25 C26 Fe2 70.5(12) . . ?
C27 C26 Fe2 69.2(10) . . ?
C25 C26 H26 126.4 . . ?
C27 C26 H26 126.4 . . ?
Fe2 C26 H26 125.6 . . ?
C28 C27 C23 127.6(19) . . ?
C28 C27 C26 123.5(18) . . ?
C23 C27 C26 108.9(17) . . ?
C28 C27 Fe2 126.8(12) . . ?
C23 C27 Fe2 69.6(10) . . ?
C26 C27 Fe2 68.5(10) . . ?
C29 C28 C27 178(2) . . ?
C28 C29 C30 175.4(19) . . ?
C31 C30 C33 118.5(15) . . ?
C31 C30 C29 121.5(16) . . ?
C33 C30 C29 120.0(16) . . ?
C30 C31 C32 119.0(15) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N2 C32 C31 123.4(16) . . ?
N2 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C30 C33 C34 118.4(16) . . ?
C30 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N2 C34 C33 123.9(16) . . ?
N2 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C35 P1 C47 102.5(8) . . ?
C35 P1 C41 103.7(7) . . ?
C47 P1 C41 103.4(8) . . ?
C35 P1 Cu1 116.6(6) . . ?
C47 P1 Cu1 114.1(5) . . ?
C41 P1 Cu1 114.8(5) . . ?
C40 C35 C36 118.5(15) . . ?
C40 C35 P1 123.7(13) . . ?
C36 C35 P1 117.8(12) . . ?
C37 C36 C35 121.4(17) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 119.7(19) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.0(17) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C38 C39 C40 120.3(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.9(16) . . ?
C35 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C42 C41 C46 118.9(16) . . ?
C42 C41 P1 124.9(14) . . ?
C46 C41 P1 116.1(12) . . ?
C41 C42 C43 120.0(16) . . ?
C41 C42 H42 120 . . ?
C43 C42 H42 120 . . ?
C44 C43 C42 120.6(16) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 118.7(16) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.7 . . ?
C46 C45 C44 119.9(18) . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C45 C46 C41 121.8(18) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C52 C47 C48 115.6(18) . . ?
C52 C47 P1 123.4(14) . . ?
C48 C47 P1 120.6(15) . . ?
C49 C48 C47 127(2) . . ?
C49 C48 H48 116.8 . . ?
C47 C48 H48 116.7 . . ?
C48 C49 C50 116(2) . . ?
C48 C49 H49 122 . . ?
C50 C49 H49 122 . . ?
C49 C50 C51 121(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C52 C51 C50 119(2) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C47 C52 C51 121.0(19) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C32 N2 C34 116.7(14) . . ?
C32 N2 Cu2 121.3(11) . . ?
C34 N2 Cu2 121.4(11) . . ?
C59 P2 C53 106.5(7) . . ?
C59 P2 C65 105.8(7) . . ?
C53 P2 C65 103.1(7) . . ?
C59 P2 Cu2 111.3(5) . . ?
C53 P2 Cu2 114.1(5) . . ?
C65 P2 Cu2 115.2(5) . . ?
C58 C53 C54 118.8(14) . . ?
C58 C53 P2 121.5(11) . . ?
C54 C53 P2 119.5(12) . . ?
C55 C54 C53 121.4(16) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.4(16) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.7(15) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 118.2(16) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C53 C58 C57 121.4(16) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C64 C59 C60 118.1(14) . . ?
C64 C59 P2 118.0(12) . . ?
C60 C59 P2 123.8(12) . . ?
C61 C60 C59 119.4(15) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C60 123.6(15) . . ?
C62 C61 H61 118.2 . . ?
C60 C61 H61 118.2 . . ?
C61 C62 C63 119.0(15) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C64 117.7(16) . . ?
C62 C63 H63 121.1 . . ?
C64 C63 H63 121.1 . . ?
C59 C64 C63 122.1(14) . . ?
C59 C64 H64 119 . . ?
C63 C64 H64 119 . . ?
C70 C65 C66 120.2(14) . . ?
C70 C65 P2 119.8(12) . . ?
C66 C65 P2 120.0(11) . . ?
C67 C66 C65 118.6(15) . . ?
C67 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
C68 C67 C66 118.9(15) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C69 C68 C67 122.0(17) . . ?
C69 C68 H68 119 . . ?
C67 C68 H68 119 . . ?
C70 C69 C68 119.3(16) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C65 C70 C69 120.8(15) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
Cl4 C71 Cl3 114.2(18) . . ?
Cl4 C71 H71A 108.7 . . ?
Cl3 C71 H71A 108.7 . . ?
Cl4 C71 H71B 108.7 . . ?
Cl3 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1000004'
#######################################################################
#
#                 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_h12kcm8

_audit_creation_date             2014-04-27T11:55:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C140 H114 Br4 Cu4 Fe4 N4 P4, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C70.30 H57.60 Br2 Cl0.60 Cu2 Fe2 N2 P2'
_chemical_formula_weight         1412.19
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.0168(3)
_cell_length_b                   20.5385(6)
_cell_length_c                   27.5647(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6237.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    249705
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.028

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2854
_exptl_special_details           
;
 The structure was twinned and refined in P2(1)2(1)2(1).  The structure 
contained disordered solvent molecules and there was rotational disorder 
in the ferrocene rings. These problems resulted in the relatively high R 
and the poor quality of the refinement. However, the molecular connectivity
has been established unambiguously.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        multi-scan from symmetry-related measurements
        Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.3121
_exptl_absorpt_correction_T_max  0.8839
_shelx_estimated_absorpt_T_min   0.312
_shelx_estimated_absorpt_T_max   0.884

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '826 0.8 degree images with φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_number            55648
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.699
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.976
_reflns_number_total             10663
_reflns_number_gt                7267
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
 Methods in Enzymology, Volume 276: Macromolecular Crystallography,
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  
;
 'WinGX publication routines, Farrugia,
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+43.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10663
_refine_ls_number_parameters     832
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(3)
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.84135(19) 0.28204(9) 0.24795(7) 0.0440(5) Uani 1 d . .
Cu2 Cu 0.66456(18) 0.38961(9) 0.25613(7) 0.0394(5) Uani 1 d . .
Br1 Br 0.65104(15) 0.28175(7) 0.29879(6) 0.0427(4) Uani 1 d . .
Br2 Br 0.85323(15) 0.38976(8) 0.20589(6) 0.0414(4) Uani 1 d . .
Fe1 Fe 1.5939(2) 0.16921(15) 0.44610(11) 0.0647(8) Uani 1 d . .
C1 C 1.747(3) 0.137(2) 0.4265(15) 0.075(14) Uani 0.49(4) d A 1
H1 H 1.8227 0.1589 0.4301 0.09 Uiso 0.49(4) calc A 1
C2 C 1.668(4) 0.1418(18) 0.3859(11) 0.071(14) Uani 0.49(4) d A 1
H2 H 1.682 0.167 0.3575 0.085 Uiso 0.49(4) calc A 1
C3 C 1.565(4) 0.102(2) 0.3951(15) 0.083(16) Uani 0.49(4) d A 1
H3 H 1.4981 0.096 0.374 0.1 Uiso 0.49(4) calc A 1
C4 C 1.580(4) 0.073(2) 0.4415(16) 0.10(2) Uani 0.49(4) d A 1
H4 H 1.5252 0.044 0.4568 0.123 Uiso 0.49(4) calc A 1
C5 C 1.693(4) 0.095(2) 0.4609(13) 0.093(19) Uani 0.49(4) d A 1
H5 H 1.7258 0.0829 0.4915 0.112 Uiso 0.49(4) calc A 1
C6 C 1.4632(18) 0.1944(13) 0.4946(8) 0.028(8) Uani 0.49(4) d A 1
H6 H 1.3988 0.1679 0.5063 0.033 Uiso 0.49(4) calc A 1
C7 C 1.577(2) 0.2047(13) 0.5179(8) 0.053(11) Uani 0.49(4) d A 1
H7 H 1.6013 0.1863 0.5479 0.064 Uiso 0.49(4) calc A 1
C8 C 1.646(2) 0.2473(13) 0.4884(11) 0.043(10) Uani 0.49(4) d A 1
H8 H 1.726 0.2624 0.4953 0.051 Uiso 0.49(4) calc A 1
C9 C 1.576(2) 0.2634(13) 0.4469(9) 0.046(10) Uani 0.49(4) d A 1
H9 H 1.6006 0.2911 0.4211 0.055 Uiso 0.49(4) calc A 1
C10 C 1.4629(19) 0.2307(13) 0.4507(8) 0.025(8) Uani 0.49(4) d A 1
C1A C 1.721(2) 0.1116(15) 0.4043(12) 0.057(11) Uani 0.51(4) d A 2
H1A H 1.8027 0.1222 0.3975 0.069 Uiso 0.51(4) calc A 2
C2A C 1.618(3) 0.1294(14) 0.3759(8) 0.053(11) Uani 0.51(4) d A 2
H2A H 1.62 0.1541 0.3468 0.063 Uiso 0.51(4) calc A 2
C3A C 1.513(2) 0.1039(16) 0.3987(10) 0.047(10) Uani 0.51(4) d A 2
H3A H 1.4318 0.1085 0.3875 0.057 Uiso 0.51(4) calc A 2
C4A C 1.550(3) 0.0703(16) 0.4412(10) 0.061(15) Uani 0.51(4) d A 2
H4A H 1.4982 0.0485 0.4634 0.074 Uiso 0.51(4) calc A 2
C5A C 1.678(3) 0.0751(15) 0.4447(10) 0.054(11) Uani 0.51(4) d A 2
H5A H 1.7274 0.057 0.4696 0.065 Uiso 0.51(4) calc A 2
C6A C 1.487(3) 0.225(2) 0.4896(12) 0.081(15) Uani 0.51(4) d A 2
H6A H 1.422 0.2072 0.5082 0.097 Uiso 0.51(4) calc A 2
C7A C 1.611(4) 0.225(2) 0.5027(13) 0.071(14) Uani 0.51(4) d A 2
H7A H 1.6446 0.2071 0.5318 0.085 Uiso 0.51(4) calc A 2
C8A C 1.678(3) 0.255(2) 0.4649(18) 0.14(3) Uani 0.51(4) d A 2
H8A H 1.7631 0.2617 0.4642 0.173 Uiso 0.51(4) calc A 2
C9A C 1.594(3) 0.2741(19) 0.4283(14) 0.085(15) Uani 0.51(4) d A 2
H9A H 1.6137 0.2956 0.3988 0.102 Uiso 0.51(4) calc A 2
C10A C 1.476(3) 0.2552(19) 0.4436(12) 0.045(11) Uani 0.51(4) d A 2
C11 C 1.3692(18) 0.2477(11) 0.4164(6) 0.068(6) Uani 1 d . .
C12 C 1.2837(16) 0.2540(8) 0.3894(6) 0.043(4) Uani 1 d . .
C13 C 1.1801(14) 0.2655(8) 0.3578(6) 0.044(4) Uani 1 d . .
C14 C 1.1820(17) 0.3086(8) 0.3190(6) 0.047(4) Uani 1 d . .
H14 H 1.2538 0.3323 0.3118 0.056 Uiso 1 calc . .
C15 C 1.0813(15) 0.3167(8) 0.2917(6) 0.045(4) Uani 1 d . .
H15 H 1.0829 0.3486 0.2668 0.054 Uiso 1 calc . .
C16 C 1.0743(17) 0.2308(8) 0.3664(6) 0.050(5) Uani 1 d . .
H16 H 1.0689 0.2009 0.3926 0.06 Uiso 1 calc . .
C17 C 0.9768(18) 0.2412(9) 0.3357(7) 0.057(5) Uani 1 d . .
H17 H 0.9041 0.2177 0.3417 0.068 Uiso 1 calc . .
N1 N 0.9785(13) 0.2820(7) 0.2980(5) 0.046(3) Uani 1 d . .
Fe2 Fe -0.0954(2) 0.48851(11) 0.05568(9) 0.0447(6) Uani 1 d . .
C18 C -0.131(4) 0.5329(18) 0.1226(9) 0.045(11) Uani 0.49(4) d A 1
H18 H -0.1271 0.5133 0.1537 0.054 Uiso 0.49(4) calc A 1
C19 C -0.034(2) 0.565(2) 0.0983(13) 0.049(15) Uani 0.49(4) d A 1
H19 H 0.0463 0.5701 0.1104 0.058 Uiso 0.49(4) calc A 1
C20 C -0.078(4) 0.5870(16) 0.0528(11) 0.039(10) Uani 0.49(4) d A 1
H20 H -0.0318 0.6099 0.0291 0.047 Uiso 0.49(4) calc A 1
C21 C -0.202(3) 0.5690(17) 0.0489(12) 0.047(10) Uani 0.49(4) d A 1
H21 H -0.2535 0.5777 0.0222 0.057 Uiso 0.49(4) calc A 1
C22 C -0.235(2) 0.5356(18) 0.0920(17) 0.064(13) Uani 0.49(4) d A 1
H22 H -0.3123 0.5181 0.0992 0.077 Uiso 0.49(4) calc A 1
C18A C -0.173(4) 0.5326(18) 0.1123(12) 0.053(12) Uani 0.51(4) d A 2
H18A H -0.2058 0.5097 0.1392 0.063 Uiso 0.51(4) calc A 2
C19A C -0.052(3) 0.5552(19) 0.1078(12) 0.042(12) Uani 0.51(4) d A 2
H19A H 0.0108 0.5502 0.1313 0.05 Uiso 0.51(4) calc A 2
C20A C -0.040(3) 0.5867(18) 0.0622(15) 0.065(15) Uani 0.51(4) d A 2
H20A H 0.0311 0.6065 0.0497 0.078 Uiso 0.51(4) calc A 2
C21A C -0.155(4) 0.5835(19) 0.0385(9) 0.064(12) Uani 0.51(4) d A 2
H21A H -0.173 0.6008 0.0073 0.076 Uiso 0.51(4) calc A 2
C22A C -0.237(2) 0.550(2) 0.0694(18) 0.073(13) Uani 0.51(4) d A 2
H22A H -0.3194 0.5409 0.0626 0.088 Uiso 0.51(4) calc A 2
C23 C -0.0935(16) 0.3912(8) 0.0690(7) 0.055(5) Uani 1 d . .
H23 H -0.1225 0.3713 0.0978 0.066 Uiso 1 calc . .
C24 C -0.161(2) 0.4047(9) 0.0257(7) 0.063(5) Uani 1 d . .
H24 H -0.2436 0.3927 0.0205 0.075 Uiso 1 calc . .
C25 C -0.0887(18) 0.4380(10) -0.0078(7) 0.063(6) Uani 1 d . .
H25 H -0.1142 0.4531 -0.0387 0.076 Uiso 1 calc . .
C26 C 0.0293(17) 0.4454(10) 0.0121(6) 0.063(6) Uani 1 d . .
H26 H 0.0965 0.4665 -0.0027 0.075 Uiso 1 calc . .
C27 C 0.0271(16) 0.4142(8) 0.0596(6) 0.047(4) Uani 1 d . .
C28 C 0.1284(14) 0.4101(8) 0.0913(6) 0.043(4) Uani 1 d . .
C29 C 0.2123(18) 0.4049(8) 0.1171(6) 0.050(5) Uani 1 d . .
C30 C 0.3195(15) 0.3996(8) 0.1475(6) 0.046(4) Uani 1 d . .
C31 C 0.3187(15) 0.3593(8) 0.1879(6) 0.045(4) Uani 1 d . .
H31 H 0.248 0.3352 0.1961 0.054 Uiso 1 calc . .
C32 C 0.4228(15) 0.3546(7) 0.2163(6) 0.042(4) Uani 1 d . .
H32 H 0.42 0.3272 0.244 0.05 Uiso 1 calc . .
C33 C 0.4263(16) 0.4305(10) 0.1377(7) 0.061(6) Uani 1 d . .
H33 H 0.4336 0.4545 0.1084 0.073 Uiso 1 calc . .
C34 C 0.5242(16) 0.4280(8) 0.1689(7) 0.049(5) Uani 1 d . .
H34 H 0.5915 0.4561 0.1637 0.058 Uiso 1 calc . .
P1 P 0.8591(4) 0.20277(19) 0.19433(17) 0.0442(11) Uani 1 d . .
C35 C 0.7356(14) 0.1944(9) 0.1518(6) 0.049(5) Uani 1 d . .
C36 C 0.6599(16) 0.2472(9) 0.1415(6) 0.054(5) Uani 1 d . .
H36 H 0.6725 0.2871 0.1581 0.065 Uiso 1 calc . .
C37 C 0.5689(19) 0.2434(13) 0.1084(7) 0.081(7) Uani 1 d . .
H37 H 0.5203 0.2805 0.1018 0.097 Uiso 1 calc . .
C38 C 0.5472(18) 0.1861(12) 0.0846(7) 0.071(6) Uani 1 d . .
H38 H 0.4833 0.1838 0.0615 0.085 Uiso 1 calc . .
C39 C 0.6166(16) 0.1317(9) 0.0937(7) 0.056(5) Uani 1 d . .
H39 H 0.6003 0.0918 0.0776 0.067 Uiso 1 calc . .
C40 C 0.7132(16) 0.1365(9) 0.1278(6) 0.052(5) Uani 1 d . .
H40 H 0.7627 0.0996 0.1341 0.062 Uiso 1 calc . .
C41 C 0.8716(14) 0.1227(8) 0.2221(6) 0.043(4) Uani 1 d . .
C42 C 0.9519(16) 0.0726(8) 0.2095(7) 0.051(5) Uani 1 d . .
H42 H 1.0047 0.0793 0.1827 0.061 Uiso 1 calc . .
C43 C 0.9580(16) 0.0164(9) 0.2330(7) 0.055(5) Uani 1 d . .
H43 H 1.0172 -0.0148 0.2235 0.066 Uiso 1 calc . .
C44 C 0.8817(16) 0.0020(9) 0.2704(6) 0.056(5) Uani 1 d . .
H44 H 0.8876 -0.0382 0.2873 0.067 Uiso 1 calc . .
C45 C 0.7925(16) 0.0493(9) 0.2831(7) 0.056(5) Uani 1 d . .
H45 H 0.7337 0.0402 0.3074 0.068 Uiso 1 calc . .
C46 C 0.7931(16) 0.1086(9) 0.2597(7) 0.058(5) Uani 1 d . .
H46 H 0.7371 0.1411 0.2698 0.07 Uiso 1 calc . .
C47 C 0.9934(16) 0.2101(8) 0.1551(8) 0.056(5) Uani 1 d . .
C48 C 1.1081(16) 0.2037(9) 0.1758(8) 0.068(6) Uani 1 d . .
H48 H 1.1159 0.193 0.2091 0.081 Uiso 1 calc . .
C49 C 1.2100(18) 0.2130(10) 0.1478(13) 0.089(9) Uani 1 d . .
H49 H 1.2885 0.2097 0.1618 0.107 Uiso 1 calc . .
C50 C 1.197(2) 0.2274(11) 0.0981(15) 0.111(12) Uani 1 d . .
H50 H 1.2668 0.2335 0.0786 0.133 Uiso 1 calc . .
C51 C 1.0836(19) 0.2327(9) 0.0772(10) 0.081(7) Uani 1 d . .
H51 H 1.0752 0.2423 0.0437 0.097 Uiso 1 calc . .
C52 C 0.9815(16) 0.2235(9) 0.1065(8) 0.057(6) Uani 1 d . .
H52 H 0.9028 0.2266 0.0926 0.069 Uiso 1 calc . .
N2 N 0.5259(11) 0.3860(7) 0.2071(5) 0.040(3) Uani 1 d . .
P2 P 0.6459(4) 0.47060(17) 0.30842(13) 0.0332(9) Uani 1 d . .
C53 C 0.5104(13) 0.4635(7) 0.3456(5) 0.031(4) Uani 1 d . .
C54 C 0.3965(16) 0.4721(7) 0.3258(6) 0.044(4) Uani 1 d . .
H54 H 0.3897 0.4851 0.2929 0.053 Uiso 1 calc . .
C55 C 0.2937(17) 0.4626(8) 0.3522(7) 0.055(5) Uani 1 d . .
H55 H 0.2171 0.4714 0.3378 0.066 Uiso 1 calc . .
C56 C 0.2986(16) 0.4404(9) 0.3996(7) 0.055(5) Uani 1 d . .
H56 H 0.2266 0.4329 0.4178 0.066 Uiso 1 calc . .
C57 C 0.4102(17) 0.4299(9) 0.4193(7) 0.055(5) Uani 1 d . .
H57 H 0.4158 0.4138 0.4516 0.066 Uiso 1 calc . .
C58 C 0.5162(16) 0.4420(8) 0.3935(6) 0.048(4) Uani 1 d . .
H58 H 0.5928 0.4356 0.4086 0.057 Uiso 1 calc . .
C59 C 0.6341(13) 0.5500(6) 0.2801(5) 0.033(4) Uani 1 d . .
C60 C 0.5510(14) 0.5960(7) 0.2933(6) 0.045(4) Uani 1 d . .
H60 H 0.4978 0.5884 0.3198 0.054 Uiso 1 calc . .
C61 C 0.5449(16) 0.6562(7) 0.2666(7) 0.049(5) Uani 1 d . .
H61A H 0.4603 0.6613 0.2551 0.058 Uiso 1 calc . .
H61B H 0.5604 0.692 0.2899 0.058 Uiso 1 calc . .
C62 C 0.6207(15) 0.6660(7) 0.2269(7) 0.051(5) Uani 1 d . .
H62 H 0.6136 0.7047 0.2082 0.061 Uiso 1 calc . .
C63 C 0.7044(17) 0.6205(9) 0.2150(7) 0.056(5) Uani 1 d . .
H63 H 0.7587 0.6285 0.1888 0.068 Uiso 1 calc . .
C64 C 0.7120(15) 0.5620(7) 0.2405(6) 0.040(4) Uani 1 d . .
H64 H 0.77 0.5302 0.2313 0.048 Uiso 1 calc . .
C65 C 0.7655(13) 0.4803(7) 0.3535(5) 0.031(4) Uani 1 d . .
C66 C 0.7866(15) 0.5385(9) 0.3784(6) 0.044(4) Uani 1 d . .
H66 H 0.7373 0.5754 0.372 0.052 Uiso 1 calc . .
C67 C 0.8799(14) 0.5427(9) 0.4128(6) 0.047(4) Uani 1 d . .
H67 H 0.8937 0.5819 0.4303 0.056 Uiso 1 calc . .
C68 C 0.9521(17) 0.4881(10) 0.4207(7) 0.059(5) Uani 1 d . .
H68 H 1.0157 0.4905 0.4439 0.07 Uiso 1 calc . .
C69 C 0.9339(15) 0.4308(8) 0.3958(7) 0.048(5) Uani 1 d . .
H69 H 0.9851 0.3945 0.4017 0.058 Uiso 1 calc . .
C70 C 0.8397(15) 0.4260(7) 0.3617(6) 0.043(4) Uani 1 d . .
H70 H 0.8266 0.3866 0.3444 0.052 Uiso 1 calc . .
C71 C 0.177(5) 0.660(2) 0.511(4) 0.16(4) Uani 0.3 d B -1
H71A H 0.218 0.657 0.5429 0.194 Uiso 0.3 calc B -1
H71B H 0.2296 0.6386 0.4867 0.194 Uiso 0.3 calc B -1
Cl1 Cl 0.160(2) 0.7424(10) 0.4954(8) 0.096(6) Uani 0.3 d B -1
Cl2 Cl 0.039(4) 0.6168(16) 0.5143(11) 0.183(17) Uani 0.3 d B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu1 N1 2.045(13) . ?
Cu1 P1 2.208(4) . ?
Cu1 Br2 2.501(2) . ?
Cu1 Br1 2.522(3) . ?
Cu1 Cu2 2.954(2) . ?
Cu2 N2 2.041(12) . ?
Cu2 P2 2.211(4) . ?
Cu2 Br2 2.498(3) . ?
Cu2 Br1 2.513(2) . ?
Fe1 C1 1.89(3) . ?
Fe1 C5 1.92(4) . ?
Fe1 C10 1.92(3) . ?
Fe1 C2 1.93(3) . ?
Fe1 C7A 1.94(4) . ?
Fe1 C9 1.94(3) . ?
Fe1 C4 1.99(5) . ?
Fe1 C3 1.99(4) . ?
Fe1 C6A 2.03(3) . ?
Fe1 C6 2.03(2) . ?
Fe1 C8A 2.06(4) . ?
Fe1 C8 2.07(3) . ?
C1 C2 1.42 . ?
C1 C5 1.42 . ?
C1 H1 0.95 . ?
C2 C3 1.42 . ?
C2 H2 0.95 . ?
C3 C4 1.42 . ?
C3 H3 0.95 . ?
C4 C5 1.42 . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.42 . ?
C6 C10 1.42 . ?
C6 H6 0.95 . ?
C7 C8 1.42 . ?
C7 H7 0.95 . ?
C8 C9 1.42 . ?
C8 H8 0.95 . ?
C9 C10 1.42 . ?
C9 H9 0.95 . ?
C10 C11 1.44(3) . ?
C1A C2A 1.42 . ?
C1A C5A 1.42 . ?
C1A H1A 0.95 . ?
C2A C3A 1.42 . ?
C2A H2A 0.95 . ?
C3A C4A 1.42 . ?
C3A H3A 0.95 . ?
C4A C5A 1.42 . ?
C4A H4A 0.95 . ?
C5A H5A 0.95 . ?
C6A C10A 1.42 . ?
C6A C7A 1.42 . ?
C6A H6A 0.95 . ?
C7A C8A 1.42 . ?
C7A H7A 0.95 . ?
C8A C9A 1.42 . ?
C8A H8A 0.95 . ?
C9A C10A 1.42 . ?
C9A H9A 0.95 . ?
C10A C11 1.40(3) . ?
C11 C12 1.21(2) . ?
C12 C13 1.46(2) . ?
C13 C16 1.39(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.35(2) . ?
C14 H14 0.95 . ?
C15 N1 1.35(2) . ?
C15 H15 0.95 . ?
C16 C17 1.39(2) . ?
C16 H16 0.95 . ?
C17 N1 1.34(2) . ?
C17 H17 0.95 . ?
Fe2 C18A 2.00(3) . ?
Fe2 C26 2.029(18) . ?
Fe2 C23 2.032(17) . ?
Fe2 C20 2.03(3) . ?
Fe2 C21 2.03(3) . ?
Fe2 C25 2.035(18) . ?
Fe2 C22A 2.04(3) . ?
Fe2 C27 2.040(16) . ?
Fe2 C19A 2.04(3) . ?
Fe2 C24 2.043(18) . ?
Fe2 C19 2.07(3) . ?
Fe2 C22 2.07(3) . ?
C18 C22 1.42 . ?
C18 C19 1.42 . ?
C18 H18 0.95 . ?
C19 C20 1.42 . ?
C19 H19 0.95 . ?
C20 C21 1.42 . ?
C20 H20 0.95 . ?
C21 C22 1.42 . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C18A C22A 1.42 . ?
C18A C19A 1.42 . ?
C18A H18A 0.95 . ?
C19A C20A 1.42 . ?
C19A H19A 0.95 . ?
C20A C21A 1.42 . ?
C20A H20A 0.95 . ?
C21A C22A 1.42 . ?
C21A H21A 0.95 . ?
C22A H22A 0.95 . ?
C23 C27 1.43(2) . ?
C23 C24 1.43(2) . ?
C23 H23 0.95 . ?
C24 C25 1.40(3) . ?
C24 H24 0.95 . ?
C25 C26 1.42(2) . ?
C25 H25 0.95 . ?
C26 C27 1.46(2) . ?
C26 H26 0.95 . ?
C27 C28 1.42(2) . ?
C28 C29 1.17(2) . ?
C29 C30 1.45(2) . ?
C30 C33 1.36(2) . ?
C30 C31 1.39(2) . ?
C31 C32 1.39(2) . ?
C31 H31 0.95 . ?
C32 N2 1.33(2) . ?
C32 H32 0.95 . ?
C33 C34 1.38(2) . ?
C33 H33 0.95 . ?
C34 N2 1.36(2) . ?
C34 H34 0.95 . ?
P1 C35 1.804(17) . ?
P1 C41 1.819(17) . ?
P1 C47 1.839(19) . ?
C35 C40 1.38(2) . ?
C35 C36 1.40(2) . ?
C36 C37 1.36(2) . ?
C36 H36 0.95 . ?
C37 C38 1.37(3) . ?
C37 H37 0.95 . ?
C38 C39 1.38(3) . ?
C38 H38 0.95 . ?
C39 C40 1.42(2) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C46 1.38(2) . ?
C41 C42 1.40(2) . ?
C42 C43 1.33(2) . ?
C42 H42 0.95 . ?
C43 C44 1.36(2) . ?
C43 H43 0.95 . ?
C44 C45 1.43(2) . ?
C44 H44 0.95 . ?
C45 C46 1.38(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C52 1.37(3) . ?
C47 C48 1.39(3) . ?
C48 C49 1.38(3) . ?
C48 H48 0.95 . ?
C49 C50 1.41(4) . ?
C49 H49 0.95 . ?
C50 C51 1.38(4) . ?
C50 H50 0.95 . ?
C51 C52 1.40(3) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
P2 C59 1.814(14) . ?
P2 C53 1.816(16) . ?
P2 C65 1.822(15) . ?
C53 C54 1.38(2) . ?
C53 C58 1.39(2) . ?
C54 C55 1.36(2) . ?
C54 H54 0.95 . ?
C55 C56 1.39(2) . ?
C55 H55 0.95 . ?
C56 C57 1.36(2) . ?
C56 H56 0.95 . ?
C57 C58 1.39(2) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 C60 1.365(19) . ?
C59 C64 1.41(2) . ?
C60 C61 1.44(2) . ?
C60 H60 0.95 . ?
C61 C62 1.39(2) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.35(2) . ?
C62 H62 0.95 . ?
C63 C64 1.40(2) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.40(2) . ?
C65 C70 1.40(2) . ?
C66 C67 1.40(2) . ?
C66 H66 0.95 . ?
C67 C68 1.39(2) . ?
C67 H67 0.95 . ?
C68 C69 1.38(2) . ?
C68 H68 0.95 . ?
C69 C70 1.40(2) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 Cl1 1.76(3) . ?
C71 Cl2 1.76(3) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?

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
N1 Cu1 P1 112.7(4) . . ?
N1 Cu1 Br2 105.9(4) . . ?
P1 Cu1 Br2 109.72(15) . . ?
N1 Cu1 Br1 103.9(4) . . ?
P1 Cu1 Br1 116.35(15) . . ?
Br2 Cu1 Br1 107.65(9) . . ?
N1 Cu1 Cu2 115.8(4) . . ?
P1 Cu1 Cu2 131.38(14) . . ?
Br2 Cu1 Cu2 53.72(6) . . ?
Br1 Cu1 Cu2 53.93(6) . . ?
N2 Cu2 P2 112.9(4) . . ?
N2 Cu2 Br2 104.8(4) . . ?
P2 Cu2 Br2 115.98(13) . . ?
N2 Cu2 Br1 103.5(4) . . ?
P2 Cu2 Br1 110.65(12) . . ?
Br2 Cu2 Br1 108.05(9) . . ?
N2 Cu2 Cu1 114.6(4) . . ?
P2 Cu2 Cu1 132.37(13) . . ?
Br2 Cu2 Cu1 53.83(6) . . ?
Br1 Cu2 Cu1 54.22(6) . . ?
Cu2 Br1 Cu1 71.85(7) . . ?
Cu2 Br2 Cu1 72.44(7) . . ?
C1 Fe1 C5 43.8(7) . . ?
C1 Fe1 C10 156.6(13) . . ?
C5 Fe1 C10 159.2(14) . . ?
C1 Fe1 C2 43.6(7) . . ?
C5 Fe1 C2 73.2(9) . . ?
C10 Fe1 C2 124.5(13) . . ?
C1 Fe1 C9 116.1(13) . . ?
C5 Fe1 C9 147.9(16) . . ?
C10 Fe1 C9 43.1(6) . . ?
C2 Fe1 C9 110.0(13) . . ?
C1 Fe1 C4 72.7(11) . . ?
C5 Fe1 C4 42.6(9) . . ?
C10 Fe1 C4 127.0(14) . . ?
C2 Fe1 C4 71.7(11) . . ?
C9 Fe1 C4 169.5(15) . . ?
C1 Fe1 C3 72.5(9) . . ?
C5 Fe1 C3 71.8(12) . . ?
C10 Fe1 C3 112.5(13) . . ?
C2 Fe1 C3 42.3(7) . . ?
C9 Fe1 C3 132.9(15) . . ?
C4 Fe1 C3 41.8(9) . . ?
C7A Fe1 C6A 41.8(6) . . ?
C1 Fe1 C6 155.4(14) . . ?
C5 Fe1 C6 117.7(14) . . ?
C10 Fe1 C6 42.0(4) . . ?
C2 Fe1 C6 159.8(14) . . ?
C9 Fe1 C6 70.6(6) . . ?
C4 Fe1 C6 104.1(13) . . ?
C3 Fe1 C6 121.8(13) . . ?
C7A Fe1 C8A 41.5(8) . . ?
C6A Fe1 C8A 68.4(8) . . ?
C1 Fe1 C8 100.5(14) . . ?
C5 Fe1 C8 109.9(16) . . ?
C10 Fe1 C8 70.3(7) . . ?
C2 Fe1 C8 126.3(14) . . ?
C9 Fe1 C8 41.3(5) . . ?
C4 Fe1 C8 146.1(16) . . ?
C3 Fe1 C8 168.3(14) . . ?
C6 Fe1 C8 68.2(6) . . ?
C2 C1 C5 108 . . ?
C2 C1 Fe1 69.9(14) . . ?
C5 C1 Fe1 69.4(16) . . ?
C2 C1 H1 126 . . ?
C5 C1 H1 126 . . ?
Fe1 C1 H1 126.3 . . ?
C1 C2 C3 108 . . ?
C1 C2 Fe1 66.5(14) . . ?
C3 C2 Fe1 71.1(16) . . ?
C1 C2 H2 126 . . ?
C3 C2 H2 126 . . ?
Fe1 C2 H2 128 . . ?
C2 C3 C4 108 . . ?
C2 C3 Fe1 66.6(14) . . ?
C4 C3 Fe1 68.8(15) . . ?
C2 C3 H3 126 . . ?
C4 C3 H3 126 . . ?
Fe1 C3 H3 130.2 . . ?
C5 C4 C3 108 . . ?
C5 C4 Fe1 66.3(14) . . ?
C3 C4 Fe1 69.4(14) . . ?
C5 C4 H4 126 . . ?
C3 C4 H4 126 . . ?
Fe1 C4 H4 129.9 . . ?
C4 C5 C1 108 . . ?
C4 C5 Fe1 71.2(16) . . ?
C1 C5 Fe1 66.9(15) . . ?
C4 C5 H5 126 . . ?
C1 C5 H5 126 . . ?
Fe1 C5 H5 127.5 . . ?
C7 C6 C10 108 . . ?
C7 C6 Fe1 73.3(10) . . ?
C10 C6 Fe1 64.9(10) . . ?
C7 C6 H6 126 . . ?
C10 C6 H6 126 . . ?
Fe1 C6 H6 127.3 . . ?
C8 C7 C6 108 . . ?
C8 C7 Fe1 68.2(9) . . ?
C6 C7 Fe1 66.8(9) . . ?
C8 C7 H7 126 . . ?
C6 C7 H7 126 . . ?
Fe1 C7 H7 130.6 . . ?
C7 C8 C9 108 . . ?
C7 C8 Fe1 72.1(9) . . ?
C9 C8 Fe1 64.7(10) . . ?
C7 C8 H8 126 . . ?
C9 C8 H8 126 . . ?
Fe1 C8 H8 128.6 . . ?
C8 C9 C10 108 . . ?
C8 C9 Fe1 73.9(11) . . ?
C10 C9 Fe1 67.6(9) . . ?
C8 C9 H9 126 . . ?
C10 C9 H9 126 . . ?
Fe1 C9 H9 124 . . ?
C9 C10 C6 108 . . ?
C9 C10 C11 117.7(18) . . ?
C6 C10 C11 133.4(18) . . ?
C9 C10 Fe1 69.3(10) . . ?
C6 C10 Fe1 73.2(10) . . ?
C11 C10 Fe1 130.8(17) . . ?
C2A C1A C5A 108 . . ?
C2A C1A Fe1 68.9(10) . . ?
C5A C1A Fe1 70.2(11) . . ?
C2A C1A H1A 126 . . ?
C5A C1A H1A 126 . . ?
Fe1 C1A H1A 126.5 . . ?
C3A C2A C1A 108 . . ?
C3A C2A Fe1 68.6(12) . . ?
C1A C2A Fe1 72.3(10) . . ?
C3A C2A H2A 126 . . ?
C1A C2A H2A 126 . . ?
Fe1 C2A H2A 124.7 . . ?
C2A C3A C4A 108 . . ?
C2A C3A Fe1 71.8(11) . . ?
C4A C3A Fe1 70.8(11) . . ?
C2A C3A H3A 126 . . ?
C4A C3A H3A 126 . . ?
Fe1 C3A H3A 123 . . ?
C5A C4A C3A 108 . . ?
C5A C4A Fe1 72.5(11) . . ?
C3A C4A Fe1 69.4(11) . . ?
C5A C4A H4A 126 . . ?
C3A C4A H4A 126 . . ?
Fe1 C4A H4A 123.8 . . ?
C4A C5A C1A 108 . . ?
C4A C5A Fe1 68.4(12) . . ?
C1A C5A Fe1 71.3(11) . . ?
C4A C5A H5A 126 . . ?
C1A C5A H5A 126 . . ?
Fe1 C5A H5A 125.9 . . ?
C10A C6A C7A 108 . . ?
C10A C6A Fe1 76.7(14) . . ?
C7A C6A Fe1 65.7(15) . . ?
C10A C6A H6A 126 . . ?
C7A C6A H6A 126 . . ?
Fe1 C6A H6A 123.1 . . ?
C8A C7A C6A 108 . . ?
C8A C7A Fe1 73.7(16) . . ?
C6A C7A Fe1 72.5(15) . . ?
C8A C7A H7A 126 . . ?
C6A C7A H7A 126 . . ?
Fe1 C7A H7A 119.7 . . ?
C9A C8A C7A 108 . . ?
C9A C8A Fe1 76.4(13) . . ?
C7A C8A Fe1 64.8(14) . . ?
C9A C8A H8A 126 . . ?
C7A C8A H8A 126 . . ?
Fe1 C8A H8A 124.1 . . ?
C8A C9A C10A 108 . . ?
C8A C9A Fe1 64.9(13) . . ?
C10A C9A Fe1 70.6(14) . . ?
C8A C9A H9A 126 . . ?
C10A C9A H9A 126 . . ?
Fe1 C9A H9A 130.1 . . ?
C11 C10A C6A 120(3) . . ?
C11 C10A C9A 130(3) . . ?
C6A C10A C9A 108 . . ?
C11 C10A Fe1 115(2) . . ?
C6A C10A Fe1 64.3(13) . . ?
C9A C10A Fe1 71.8(15) . . ?
C12 C11 C10A 166(3) . . ?
C12 C11 C10 171(3) . . ?
C11 C12 C13 176.7(19) . . ?
C16 C13 C14 118.2(16) . . ?
C16 C13 C12 118.3(16) . . ?
C14 C13 C12 123.5(16) . . ?
C15 C14 C13 119.6(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N1 C15 C14 123.6(16) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C17 C16 C13 117.9(16) . . ?
C17 C16 H16 121.1 . . ?
C13 C16 H16 121.1 . . ?
N1 C17 C16 124.2(18) . . ?
N1 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C17 N1 C15 116.2(15) . . ?
C17 N1 Cu1 121.0(12) . . ?
C15 N1 Cu1 122.3(12) . . ?
C18A Fe2 C26 162.0(15) . . ?
C18A Fe2 C23 108.0(10) . . ?
C26 Fe2 C23 70.8(8) . . ?
C26 Fe2 C20 110.2(11) . . ?
C23 Fe2 C20 169.8(13) . . ?
C26 Fe2 C21 133.6(13) . . ?
C23 Fe2 C21 145.3(14) . . ?
C20 Fe2 C21 40.9(6) . . ?
C18A Fe2 C25 156.7(14) . . ?
C26 Fe2 C25 40.9(7) . . ?
C23 Fe2 C25 69.7(8) . . ?
C20 Fe2 C25 118.0(10) . . ?
C21 Fe2 C25 110.9(9) . . ?
C18A Fe2 C22A 41.2(6) . . ?
C26 Fe2 C22A 153.8(16) . . ?
C23 Fe2 C22A 125.7(14) . . ?
C25 Fe2 C22A 120.2(12) . . ?
C18A Fe2 C27 125.5(13) . . ?
C26 Fe2 C27 42.0(7) . . ?
C23 Fe2 C27 41.2(7) . . ?
C20 Fe2 C27 133.0(13) . . ?
C21 Fe2 C27 173.4(14) . . ?
C25 Fe2 C27 68.9(7) . . ?
C22A Fe2 C27 163.4(16) . . ?
C18A Fe2 C19A 41.1(6) . . ?
C26 Fe2 C19A 123.4(12) . . ?
C23 Fe2 C19A 122.0(11) . . ?
C25 Fe2 C19A 159.7(14) . . ?
C22A Fe2 C19A 68.5(8) . . ?
C27 Fe2 C19A 107.9(9) . . ?
C18A Fe2 C24 123.1(12) . . ?
C26 Fe2 C24 68.5(9) . . ?
C23 Fe2 C24 41.2(6) . . ?
C20 Fe2 C24 148.9(13) . . ?
C21 Fe2 C24 116.3(10) . . ?
C25 Fe2 C24 40.2(8) . . ?
C22A Fe2 C24 109.1(10) . . ?
C27 Fe2 C24 68.1(7) . . ?
C19A Fe2 C24 159.0(13) . . ?
C26 Fe2 C19 116.3(10) . . ?
C23 Fe2 C19 129.6(13) . . ?
C20 Fe2 C19 40.5(6) . . ?
C21 Fe2 C19 68.1(8) . . ?
C25 Fe2 C19 149.4(13) . . ?
C27 Fe2 C19 108.5(10) . . ?
C24 Fe2 C19 169.3(14) . . ?
C26 Fe2 C22 172.6(14) . . ?
C23 Fe2 C22 112.3(11) . . ?
C20 Fe2 C22 68.1(7) . . ?
C21 Fe2 C22 40.5(6) . . ?
C25 Fe2 C22 132.9(13) . . ?
C27 Fe2 C22 144.4(14) . . ?
C24 Fe2 C22 109.0(10) . . ?
C19 Fe2 C22 67.4(7) . . ?
C22 C18 C19 108 . . ?
C22 C18 Fe2 69.2(12) . . ?
C19 C18 Fe2 69.2(12) . . ?
C22 C18 H18 126 . . ?
C19 C18 H18 126 . . ?
Fe2 C18 H18 127.2 . . ?
C20 C19 C18 108 . . ?
C20 C19 Fe2 68.3(11) . . ?
C18 C19 Fe2 70.9(12) . . ?
C20 C19 H19 126 . . ?
C18 C19 H19 126 . . ?
Fe2 C19 H19 126.3 . . ?
C21 C20 C19 108 . . ?
C21 C20 Fe2 69.6(13) . . ?
C19 C20 Fe2 71.2(12) . . ?
C21 C20 H20 126 . . ?
C19 C20 H20 126 . . ?
Fe2 C20 H20 124.9 . . ?
C22 C21 C20 108 . . ?
C22 C21 Fe2 71.2(12) . . ?
C20 C21 Fe2 69.6(13) . . ?
C22 C21 H21 126 . . ?
C20 C21 H21 126 . . ?
Fe2 C21 H21 124.9 . . ?
C21 C22 C18 108 . . ?
C21 C22 Fe2 68.3(11) . . ?
C18 C22 Fe2 70.9(12) . . ?
C21 C22 H22 126 . . ?
C18 C22 H22 126 . . ?
Fe2 C22 H22 126.3 . . ?
C22A C18A C19A 108 . . ?
C22A C18A Fe2 71.0(13) . . ?
C19A C18A Fe2 71.2(14) . . ?
C22A C18A H18A 126 . . ?
C19A C18A H18A 126 . . ?
Fe2 C18A H18A 123.4 . . ?
C20A C19A C18A 108 . . ?
C20A C19A Fe2 72.7(13) . . ?
C18A C19A Fe2 67.6(13) . . ?
C20A C19A H19A 126 . . ?
C18A C19A H19A 126 . . ?
Fe2 C19A H19A 125.2 . . ?
C19A C20A C21A 108 . . ?
C19A C20A Fe2 67.4(12) . . ?
C21A C20A Fe2 70.3(12) . . ?
C19A C20A H20A 126 . . ?
C21A C20A H20A 126 . . ?
Fe2 C20A H20A 127.9 . . ?
C22A C21A C20A 108 . . ?
C22A C21A Fe2 67.3(13) . . ?
C20A C21A Fe2 70.5(13) . . ?
C22A C21A H21A 126 . . ?
C20A C21A H21A 126 . . ?
Fe2 C21A H21A 127.8 . . ?
C21A C22A C18A 108 . . ?
C21A C22A Fe2 72.8(13) . . ?
C18A C22A Fe2 67.8(13) . . ?
C21A C22A H22A 126 . . ?
C18A C22A H22A 126 . . ?
Fe2 C22A H22A 125 . . ?
C27 C23 C24 105.6(18) . . ?
C27 C23 Fe2 69.7(10) . . ?
C24 C23 Fe2 69.8(10) . . ?
C27 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
Fe2 C23 H23 124.9 . . ?
C25 C24 C23 110.2(18) . . ?
C25 C24 Fe2 69.6(11) . . ?
C23 C24 Fe2 69.0(10) . . ?
C25 C24 H24 124.9 . . ?
C23 C24 H24 124.9 . . ?
Fe2 C24 H24 128.2 . . ?
C24 C25 C26 108.8(17) . . ?
C24 C25 Fe2 70.2(11) . . ?
C26 C25 Fe2 69.3(10) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 H25 125.6 . . ?
Fe2 C25 H25 126.4 . . ?
C25 C26 C27 106.5(18) . . ?
C25 C26 Fe2 69.8(11) . . ?
C27 C26 Fe2 69.4(9) . . ?
C25 C26 H26 126.7 . . ?
C27 C26 H26 126.7 . . ?
Fe2 C26 H26 125.6 . . ?
C28 C27 C23 126.7(16) . . ?
C28 C27 C26 124.5(17) . . ?
C23 C27 C26 108.8(15) . . ?
C28 C27 Fe2 126.7(11) . . ?
C23 C27 Fe2 69.1(10) . . ?
C26 C27 Fe2 68.6(9) . . ?
C29 C28 C27 178.2(18) . . ?
C28 C29 C30 178(2) . . ?
C33 C30 C31 116.3(15) . . ?
C33 C30 C29 123.5(15) . . ?
C31 C30 C29 120.1(16) . . ?
C30 C31 C32 119.1(15) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N2 C32 C31 124.4(15) . . ?
N2 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C30 C33 C34 122.2(16) . . ?
C30 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
N2 C34 C33 121.0(16) . . ?
N2 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C35 P1 C41 104.2(8) . . ?
C35 P1 C47 103.4(9) . . ?
C41 P1 C47 105.1(8) . . ?
C35 P1 Cu1 116.1(6) . . ?
C41 P1 Cu1 113.0(5) . . ?
C47 P1 Cu1 113.9(6) . . ?
C40 C35 C36 117.6(16) . . ?
C40 C35 P1 121.9(14) . . ?
C36 C35 P1 120.5(13) . . ?
C37 C36 C35 122.1(19) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 120(2) . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
C37 C38 C39 120.9(18) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.6(16) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C35 C40 C39 120.7(17) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C46 C41 C42 115.3(16) . . ?
C46 C41 P1 117.3(13) . . ?
C42 C41 P1 127.4(13) . . ?
C43 C42 C41 123.5(18) . . ?
C43 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C42 C43 C44 121.7(18) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 117.6(18) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
C46 C45 C44 119.0(18) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 122.7(17) . . ?
C45 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
C52 C47 C48 120.3(18) . . ?
C52 C47 P1 120.9(15) . . ?
C48 C47 P1 118.8(18) . . ?
C49 C48 C47 120(2) . . ?
C49 C48 H48 120 . . ?
C47 C48 H48 120 . . ?
C48 C49 C50 119(2) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 121(2) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 119(3) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C47 C52 C51 121(2) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C32 N2 C34 116.2(14) . . ?
C32 N2 Cu2 122.1(11) . . ?
C34 N2 Cu2 119.9(11) . . ?
C59 P2 C53 104.8(7) . . ?
C59 P2 C65 104.3(7) . . ?
C53 P2 C65 102.6(6) . . ?
C59 P2 Cu2 113.7(5) . . ?
C53 P2 Cu2 112.6(5) . . ?
C65 P2 Cu2 117.4(5) . . ?
C54 C53 C58 117.1(15) . . ?
C54 C53 P2 121.0(12) . . ?
C58 C53 P2 121.5(12) . . ?
C55 C54 C53 121.9(16) . . ?
C55 C54 H54 119 . . ?
C53 C54 H54 119 . . ?
C54 C55 C56 121.3(16) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 117.6(17) . . ?
C57 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C56 C57 C58 121.7(16) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C53 120.2(16) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C60 C59 C64 119.6(13) . . ?
C60 C59 P2 123.8(12) . . ?
C64 C59 P2 116.6(11) . . ?
C59 C60 C61 119.3(15) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C62 C61 C60 119.9(14) . . ?
C62 C61 H61A 107.3 . . ?
C60 C61 H61A 107.3 . . ?
C62 C61 H61B 107.3 . . ?
C60 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
C63 C62 C61 120.0(15) . . ?
C63 C62 H62 120 . . ?
C61 C62 H62 120 . . ?
C62 C63 C64 120.8(17) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 120.3(15) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
C66 C65 C70 120.2(14) . . ?
C66 C65 P2 123.3(12) . . ?
C70 C65 P2 116.4(12) . . ?
C65 C66 C67 120.5(16) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 118.4(16) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C69 C68 C67 121.8(16) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 120.1(15) . . ?
C68 C69 H69 120 . . ?
C70 C69 H69 120 . . ?
C65 C70 C69 118.9(14) . . ?
C65 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
Cl1 C71 Cl2 114(3) . . ?
Cl1 C71 H71A 108.8 . . ?
Cl2 C71 H71A 108.8 . . ?
Cl1 C71 H71B 108.8 . . ?
Cl2 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?

# The following lines are used to test the character set of files sent by
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# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1000005'
#######################################################################
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_185
_audit_creation_date             2014-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H28 Cu Fe I N P'
_chemical_formula_sum            'C35 H28 Cu Fe I N P'
_chemical_formula_weight         739.84
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1206(4)
_cell_length_b                   12.6511(6)
_cell_length_c                   13.6628(7)
_cell_angle_alpha                104.106(4)
_cell_angle_beta                 106.750(4)
_cell_angle_gamma                107.782(4)
_cell_volume                     1485.78(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,

        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)

        (compiled May 16 2011,17:55:39)

        Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.639
_diffrn_reflns_theta_min         2.880
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Agilent Gemini A-Ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5555
_reflns_number_total             7098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2007)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C3, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C3 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10),
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3224(8) -0.5718(4) 0.6301(4) 0.078(2) Uani 1 1 d . U . . .
H1 H 1.3451 -0.6226 0.6670 0.094 Uiso 1 1 calc R . . . .
C2 C 1.1749(6) -0.5620(5) 0.5872(4) 0.075(2) Uani 1 1 d . . . . .
H2 H 1.0824 -0.6038 0.5913 0.091 Uiso 1 1 calc R . . . .
C3 C 1.2066(6) -0.4759(4) 0.5393(3) 0.0527(12) Uani 1 1 d . U . . .
H3 H 1.1348 -0.4501 0.5024 0.063 Uiso 1 1 calc R . . . .
C4 C 1.3471(7) -0.4364(5) 0.5523(4) 0.0638(14) Uani 1 1 d . . . . .
H4 H 1.3925 -0.3764 0.5277 0.077 Uiso 1 1 calc R . . . .
C5 C 1.4182(6) -0.4899(5) 0.6038(4) 0.0632(15) Uani 1 1 d . . . . .
H5 H 1.5217 -0.4746 0.6208 0.076 Uiso 1 1 calc R . . . .
C6 C 1.4146(4) -0.3658(3) 0.8689(3) 0.0321(8) Uani 1 1 d . . . . .
H6 H 1.4439 -0.4139 0.9068 0.039 Uiso 1 1 calc R . . . .
C7 C 1.2666(4) -0.3697(3) 0.8274(3) 0.0294(8) Uani 1 1 d . . . . .
H7 H 1.1799 -0.4209 0.8323 0.035 Uiso 1 1 calc R . . . .
C8 C 1.2718(4) -0.2828(3) 0.7772(3) 0.0246(7) Uani 1 1 d . . . . .
C9 C 1.4247(4) -0.2270(3) 0.7868(3) 0.0271(8) Uani 1 1 d . . . . .
H9 H 1.4610 -0.1666 0.7596 0.033 Uiso 1 1 calc R . . . .
C10 C 1.5106(4) -0.2787(3) 0.8443(3) 0.0323(8) Uani 1 1 d . . . . .
H10 H 1.6155 -0.2580 0.8631 0.039 Uiso 1 1 calc R . . . .
C11 C 1.1483(4) -0.2559(3) 0.7257(3) 0.0254(7) Uani 1 1 d . . . . .
C12 C 1.0457(4) -0.2312(3) 0.6847(3) 0.0248(7) Uani 1 1 d . . . . .
C13 C 0.9267(3) -0.2007(3) 0.6311(3) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.7968(4) -0.2234(3) 0.6522(3) 0.0297(8) Uani 1 1 d . . . . .
H14 H 0.7834 -0.2608 0.7032 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6861(4) -0.1906(3) 0.5974(3) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.5985 -0.2052 0.6136 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8215(3) -0.1182(3) 0.5040(3) 0.0258(7) Uani 1 1 d . . . . .
H16 H 0.8311 -0.0813 0.4521 0.031 Uiso 1 1 calc R . . . .
C17 C 0.9379(4) -0.1462(3) 0.5546(3) 0.0263(7) Uani 1 1 d . . . . .
H17 H 1.0249 -0.1287 0.5377 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3010(4) -0.3535(3) 0.1985(3) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2695(4) -0.4042(3) 0.2731(3) 0.0336(9) Uani 1 1 d . . . . .
H22 H 0.3164 -0.3575 0.3493 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1705(4) -0.5220(4) 0.2374(4) 0.0398(9) Uani 1 1 d . . . . .
H23 H 0.1492 -0.5552 0.2893 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1029(4) -0.5912(4) 0.1280(4) 0.0426(10) Uani 1 1 d . . . . .
H24 H 0.0364 -0.6724 0.1041 0.051 Uiso 1 1 calc R . . . .
C25 C 0.1323(4) -0.5419(4) 0.0527(3) 0.0410(10) Uani 1 1 d . . . . .
H25 H 0.0852 -0.5893 -0.0233 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2302(4) -0.4236(4) 0.0876(3) 0.0350(9) Uani 1 1 d . . . . .
H26 H 0.2490 -0.3903 0.0352 0.042 Uiso 1 1 calc R . . . .
C27 C 0.3429(3) -0.1307(3) 0.1644(3) 0.0229(7) Uani 1 1 d . . . . .
C28 C 0.2549(4) -0.0784(3) 0.2011(3) 0.0301(8) Uani 1 1 d . . . . .
H28 H 0.2453 -0.0785 0.2683 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1809(4) -0.0260(4) 0.1383(3) 0.0358(9) Uani 1 1 d . . . . .
H29 H 0.1192 0.0083 0.1625 0.043 Uiso 1 1 calc R . . . .
C30 C 0.1959(4) -0.0231(3) 0.0421(3) 0.0338(9) Uani 1 1 d . . . . .
H30 H 0.1446 0.0127 0.0001 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2859(4) -0.0724(3) 0.0069(3) 0.0341(9) Uani 1 1 d . . . . .
H31 H 0.2988 -0.0688 -0.0585 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3578(4) -0.1276(3) 0.0673(3) 0.0287(8) Uani 1 1 d . . . . .
H32 H 0.4175 -0.1633 0.0417 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5850(3) -0.2073(3) 0.2036(3) 0.0226(7) Uani 1 1 d . . . . .
C34 C 0.5972(4) -0.3131(3) 0.1602(3) 0.0308(8) Uani 1 1 d . . . . .
H34 H 0.5225 -0.3864 0.1503 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7175(4) -0.3131(4) 0.1308(4) 0.0407(10) Uani 1 1 d . . . . .
H35 H 0.7250 -0.3862 0.1013 0.049 Uiso 1 1 calc R . . . .
C36 C 0.8258(4) -0.2078(4) 0.1443(3) 0.0392(10) Uani 1 1 d . . . . .
H36 H 0.9075 -0.2081 0.1234 0.047 Uiso 1 1 calc R . . . .
C37 C 0.8160(4) -0.1007(4) 0.1882(3) 0.0360(9) Uani 1 1 d . . . . .
H37 H 0.8913 -0.0278 0.1979 0.043 Uiso 1 1 calc R . . . .
C38 C 0.6969(4) -0.1001(3) 0.2180(3) 0.0290(8) Uani 1 1 d . . . . .
H38 H 0.6908 -0.0267 0.2484 0.035 Uiso 1 1 calc R . . . .
P1 P 0.43645(9) -0.19816(8) 0.25142(7) 0.02217(19) Uani 1 1 d . . . . .
Cu1 Cu 0.52632(4) -0.10207(4) 0.43263(3) 0.02408(11) Uani 1 1 d . . . . .
I1 I 0.67668(2) 0.13131(2) 0.47951(2) 0.02733(8) Uani 1 1 d . . . . .
Fe1 Fe 1.33563(5) -0.40710(4) 0.70310(4) 0.02466(12) Uani 1 1 d . . . . .
N1 N 0.6960(3) -0.1399(3) 0.5238(2) 0.0238(6) Uani 1 1 d . . . . .


_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
C1 C2 1.493(8) . ?
C1 C5 1.383(8) . ?
C1 Fe1 2.023(4) . ?
C2 C3 1.405(7) . ?
C2 Fe1 2.012(4) . ?
C3 C4 1.296(7) . ?
C3 Fe1 2.035(4) . ?
C4 C5 1.307(7) . ?
C4 Fe1 2.046(5) . ?
C5 Fe1 2.033(4) . ?
C6 C7 1.421(5) . ?
C6 C10 1.409(5) . ?
C6 Fe1 2.041(3) . ?
C7 C8 1.426(5) . ?
C7 Fe1 2.022(4) . ?
C8 C9 1.442(5) . ?
C8 C11 1.430(4) . ?
C8 Fe1 2.034(3) . ?
C9 C10 1.416(5) . ?
C9 Fe1 2.048(4) . ?
C10 Fe1 2.060(3) . ?
C11 C12 1.200(4) . ?
C12 C13 1.432(4) . ?
C13 C14 1.387(5) . ?
C13 C17 1.396(5) . ?
C14 C15 1.393(4) . ?
C15 N1 1.328(4) . ?
C16 C17 1.377(4) . ?
C16 N1 1.336(4) . ?
C21 C22 1.390(5) . ?
C21 C26 1.389(5) . ?
C21 P1 1.831(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.369(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.387(5) . ?
C27 C28 1.392(5) . ?
C27 C32 1.386(5) . ?
C27 P1 1.837(3) . ?
C28 C29 1.396(5) . ?
C29 C30 1.373(5) . ?
C30 C31 1.380(5) . ?
C31 C32 1.394(5) . ?
C33 C34 1.384(5) . ?
C33 C38 1.401(5) . ?
C33 P1 1.826(3) . ?
C34 C35 1.387(5) . ?
C35 C36 1.372(6) . ?
C36 C37 1.387(5) . ?
C37 C38 1.380(5) . ?
P1 Cu1 2.2348(10) . ?
Cu1 I1 2.6406(5) 2_656 ?
Cu1 I1 2.6861(5) . ?
Cu1 N1 2.071(3) . ?
I1 Cu1 2.6405(5) 2_656 ?

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
C2 C1 Fe1 67.9(2) . . ?
C5 C1 C2 104.1(4) . . ?
C5 C1 Fe1 70.4(3) . . ?
C1 C2 Fe1 68.7(2) . . ?
C3 C2 C1 103.0(4) . . ?
C3 C2 Fe1 70.6(3) . . ?
C2 C3 Fe1 68.8(2) . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 Fe1 71.9(3) . . ?
C3 C4 C5 111.2(6) . . ?
C3 C4 Fe1 71.1(3) . . ?
C5 C4 Fe1 70.8(3) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 C1 110.8(5) . . ?
C4 C5 Fe1 71.8(3) . . ?
C7 C6 Fe1 68.82(19) . . ?
C10 C6 C7 108.6(3) . . ?
C10 C6 Fe1 70.6(2) . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 Fe1 70.2(2) . . ?
C8 C7 Fe1 69.9(2) . . ?
C7 C8 C9 107.7(3) . . ?
C7 C8 C11 126.6(3) . . ?
C7 C8 Fe1 69.0(2) . . ?
C9 C8 Fe1 69.84(19) . . ?
C11 C8 C9 125.8(3) . . ?
C11 C8 Fe1 126.2(2) . . ?
C8 C9 Fe1 68.78(19) . . ?
C10 C9 C8 107.4(3) . . ?
C10 C9 Fe1 70.3(2) . . ?
C6 C10 C9 108.7(3) . . ?
C6 C10 Fe1 69.2(2) . . ?
C9 C10 Fe1 69.4(2) . . ?
C12 C11 C8 178.5(4) . . ?
C11 C12 C13 176.7(4) . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 C17 117.3(3) . . ?
C17 C13 C12 120.6(3) . . ?
C13 C14 C15 118.9(3) . . ?
N1 C15 C14 123.8(3) . . ?
N1 C16 C17 123.7(3) . . ?
C16 C17 C13 119.4(3) . . ?
C22 C21 P1 118.4(3) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 123.1(3) . . ?
C23 C22 C21 120.7(4) . . ?
C24 C23 C22 120.6(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 C26 120.4(4) . . ?
C25 C26 C21 120.5(4) . . ?
C28 C27 P1 116.8(3) . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 P1 123.8(3) . . ?
C27 C28 C29 119.4(3) . . ?
C30 C29 C28 121.1(3) . . ?
C29 C30 C31 119.6(3) . . ?
C30 C31 C32 120.1(3) . . ?
C27 C32 C31 120.5(3) . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 P1 123.6(3) . . ?
C38 C33 P1 117.6(3) . . ?
C33 C34 C35 120.6(3) . . ?
C36 C35 C34 120.1(4) . . ?
C35 C36 C37 120.1(4) . . ?
C38 C37 C36 120.0(4) . . ?
C37 C38 C33 120.4(3) . . ?
C21 P1 C27 104.03(15) . . ?
C21 P1 Cu1 116.14(11) . . ?
C27 P1 Cu1 116.44(11) . . ?
C33 P1 C21 103.60(16) . . ?
C33 P1 C27 102.58(15) . . ?
C33 P1 Cu1 112.38(11) . . ?
P1 Cu1 I1 115.47(3) . 2_656 ?
P1 Cu1 I1 108.95(3) . . ?
I1 Cu1 I1 109.594(16) 2_656 . ?
N1 Cu1 P1 114.62(8) . . ?
N1 Cu1 I1 106.62(8) . 2_656 ?
N1 Cu1 I1 100.50(8) . . ?
Cu1 I1 Cu1 70.404(16) 2_656 . ?
C1 Fe1 C3 67.99(18) . . ?
C1 Fe1 C4 65.9(2) . . ?
C1 Fe1 C5 39.9(2) . . ?
C1 Fe1 C6 108.78(17) . . ?
C1 Fe1 C8 157.3(2) . . ?
C1 Fe1 C9 160.5(2) . . ?
C1 Fe1 C10 125.1(2) . . ?
C2 Fe1 C1 43.4(2) . . ?
C2 Fe1 C3 40.6(2) . . ?
C2 Fe1 C4 66.4(2) . . ?
C2 Fe1 C5 68.2(2) . . ?
C2 Fe1 C6 126.8(2) . . ?
C2 Fe1 C7 107.06(17) . . ?
C2 Fe1 C8 118.8(2) . . ?
C2 Fe1 C9 153.8(2) . . ?
C2 Fe1 C10 164.3(2) . . ?
C3 Fe1 C4 37.02(19) . . ?
C3 Fe1 C6 165.01(19) . . ?
C3 Fe1 C9 119.83(17) . . ?
C3 Fe1 C10 153.8(2) . . ?
C4 Fe1 C9 108.5(2) . . ?
C4 Fe1 C10 122.3(2) . . ?
C5 Fe1 C3 63.7(2) . . ?
C5 Fe1 C4 37.4(2) . . ?
C5 Fe1 C6 123.85(19) . . ?
C5 Fe1 C8 160.1(2) . . ?
C5 Fe1 C9 124.5(2) . . ?
C5 Fe1 C10 109.97(18) . . ?
C6 Fe1 C4 156.5(2) . . ?
C6 Fe1 C9 68.31(15) . . ?
C6 Fe1 C10 40.20(15) . . ?
C7 Fe1 C1 122.0(2) . . ?
C7 Fe1 C3 127.24(18) . . ?
C7 Fe1 C4 161.8(2) . . ?
C7 Fe1 C5 158.3(2) . . ?
C7 Fe1 C6 40.94(13) . . ?
C7 Fe1 C8 41.17(14) . . ?
C7 Fe1 C9 69.34(15) . . ?
C7 Fe1 C10 68.51(15) . . ?
C8 Fe1 C3 108.28(16) . . ?
C8 Fe1 C4 125.4(2) . . ?
C8 Fe1 C6 68.69(14) . . ?
C8 Fe1 C9 41.39(13) . . ?
C8 Fe1 C10 68.48(13) . . ?
C9 Fe1 C10 40.33(13) . . ?
C15 N1 C16 116.9(3) . . ?
C15 N1 Cu1 124.6(2) . . ?
C16 N1 Cu1 118.4(2) . . ?

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
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 Fe1 -61.5(3) . . . . ?
C2 C1 C5 C4 -0.4(5) . . . . ?
C2 C1 C5 Fe1 59.9(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C4 Fe1 -58.0(3) . . . . ?
C3 C4 C5 C1 -0.7(6) . . . . ?
C3 C4 C5 Fe1 -59.7(4) . . . . ?
C5 C1 C2 C3 1.2(5) . . . . ?
C5 C1 C2 Fe1 -61.6(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C6 C7 C8 C11 -179.5(3) . . . . ?
C6 C7 C8 Fe1 60.3(2) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
C7 C6 C10 Fe1 -58.5(2) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 Fe1 58.8(2) . . . . ?
C8 C9 C10 C6 0.9(4) . . . . ?
C8 C9 C10 Fe1 59.0(2) . . . . ?
C10 C6 C7 C8 -0.4(4) . . . . ?
C10 C6 C7 Fe1 59.6(3) . . . . ?
C11 C8 C9 C10 179.3(3) . . . . ?
C11 C8 C9 Fe1 -120.7(3) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C12 C13 C17 C16 179.8(3) . . . . ?
C13 C14 C15 N1 1.2(6) . . . . ?
C14 C13 C17 C16 -0.2(5) . . . . ?
C14 C15 N1 C16 -1.2(5) . . . . ?
C14 C15 N1 Cu1 175.1(3) . . . . ?
C17 C13 C14 C15 -0.4(5) . . . . ?
C17 C16 N1 C15 0.6(5) . . . . ?
C17 C16 N1 Cu1 -176.0(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C22 C21 P1 C27 -133.3(3) . . . . ?
C22 C21 P1 C33 119.8(3) . . . . ?
C22 C21 P1 Cu1 -3.9(3) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C26 C21 P1 C27 47.9(3) . . . . ?
C26 C21 P1 C33 -59.0(3) . . . . ?
C26 C21 P1 Cu1 177.2(3) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C28 C27 C32 C31 0.2(5) . . . . ?
C28 C27 P1 C21 91.3(3) . . . . ?
C28 C27 P1 C33 -161.0(3) . . . . ?
C28 C27 P1 Cu1 -37.8(3) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C30 C31 C32 C27 -1.7(6) . . . . ?
C32 C27 C28 C29 1.3(5) . . . . ?
C32 C27 P1 C21 -89.9(3) . . . . ?
C32 C27 P1 C33 17.8(3) . . . . ?
C32 C27 P1 Cu1 140.9(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C33 P1 C21 -12.5(3) . . . . ?
C34 C33 P1 C27 -120.5(3) . . . . ?
C34 C33 P1 Cu1 113.7(3) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 -0.3(6) . . . . ?
C38 C33 C34 C35 -0.4(5) . . . . ?
C38 C33 P1 C21 171.3(3) . . . . ?
C38 C33 P1 C27 63.3(3) . . . . ?
C38 C33 P1 Cu1 -62.5(3) . . . . ?
P1 C21 C22 C23 -178.6(3) . . . . ?
P1 C21 C26 C25 177.9(3) . . . . ?
P1 C27 C28 C29 -179.9(3) . . . . ?
P1 C27 C32 C31 -178.6(3) . . . . ?
P1 C33 C34 C35 -176.5(3) . . . . ?
P1 C33 C38 C37 177.0(3) . . . . ?
Fe1 C1 C2 C3 62.8(3) . . . . ?
Fe1 C1 C5 C4 -60.3(4) . . . . ?
Fe1 C2 C3 C4 59.8(3) . . . . ?
Fe1 C3 C4 C5 59.5(4) . . . . ?
Fe1 C4 C5 C1 59.0(4) . . . . ?
Fe1 C6 C7 C8 -60.1(2) . . . . ?
Fe1 C6 C10 C9 58.3(3) . . . . ?
Fe1 C7 C8 C9 -59.4(2) . . . . ?
Fe1 C7 C8 C11 120.2(3) . . . . ?
Fe1 C8 C9 C10 -59.9(2) . . . . ?
Fe1 C9 C10 C6 -58.1(3) . . . . ?
N1 C16 C17 C13 0.1(5) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method 'Fluoroether oil'
_database_code_depnum_ccdc_archive 'CCDC 1000006'
