# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Fe5O(bpp-Me)6](PF6)3
_database_code_depnum_ccdc_archive 'CCDC 1872481'
loop_
_audit_author_name
_audit_author_address
'Mio Kondo'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2018-10-10 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_date             2018-10-09T14:57:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C84 H66 F18 Fe5 N24 O P3 [+ solvent]'
_chemical_formula_moiety         'C84 H66 Fe5 N24 O, 3(F6 P) [+ solvent]'
_chemical_formula_weight         2141.76
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.1532(3)
_cell_length_b                   18.1744(3)
_cell_length_c                   18.5745(4)
_cell_angle_alpha                70.728(2)
_cell_angle_beta                 65.127(2)
_cell_angle_gamma                79.662(2)
_cell_volume                     5242.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    41888
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.19
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2166

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

_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_min  0.35083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_exptl_absorpt_empirical_full_max 2.192
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.806

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

_diffrn_ambient_temperature      123(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            71389
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.0771
_diffrn_reflns_theta_max         27.4843
_diffrn_reflns_theta_full        27.4248
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0249489000
_diffrn_orient_matrix_UB_12      0.0181879000
_diffrn_orient_matrix_UB_13      -0.0416522000
_diffrn_orient_matrix_UB_21      0.0214526000
_diffrn_orient_matrix_UB_22      0.0175052000
_diffrn_orient_matrix_UB_23      0.0139154000
_diffrn_orient_matrix_UB_31      0.0278634000
_diffrn_orient_matrix_UB_32      -0.0328019000
_diffrn_orient_matrix_UB_33      0.0001365000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  17.00   0.50   10.55    --  -10.95 -77.00 -30.00  112
  2  ω      2.00  44.00   0.50   10.55    --   12.98 -99.00-150.00   84
  3  ω    -67.00   2.00   0.50   10.55    --  -10.95 -77.00-150.00  138
  4  ω    -80.00 -50.00   0.50   10.55    --  -10.95 -77.00 -30.00   60
  5  ω    -85.00   3.00   0.50   10.55    --  -10.95 -50.00 -29.00  176
  6  ω    -33.00  64.00   0.50   10.55    --  -10.95  50.00 117.00  194
  7  ω    -88.00 -62.00   0.50   10.55    --  -10.95 179.00 150.00   52
  8  ω    -70.00 -44.00   0.50   10.55    --  -10.95 179.00   0.00   52
  9  ω    -86.00 -61.00   0.50   10.55    --  -10.95 179.00 -30.00   50
 10  ω    -90.00 -49.00   0.50   10.55    --  -10.95 179.00-150.00   82
;
_diffrn_measurement_method       'ω scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             24028
_reflns_number_gt                19857
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+4.3524P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24028
_refine_ls_number_parameters     1286
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_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 0.07845(17) 0.11673(16) 0.39285(17) 0.0420(6) Uani 1 1 d . . . . .
H1 H 0.0898 0.0636 0.3931 0.05 Uiso 1 1 calc R U . . .
C2 C 0.01394(18) 0.13458(17) 0.45888(18) 0.0487(7) Uani 1 1 d . . . . .
H2 H -0.0177 0.0945 0.5039 0.058 Uiso 1 1 calc R U . . .
C3 C -0.00377(17) 0.21158(18) 0.45826(18) 0.0462(7) Uani 1 1 d . . . . .
H3 H -0.048 0.2256 0.5028 0.055 Uiso 1 1 calc R U . . .
C4 C 0.04354(16) 0.26799(16) 0.39215(17) 0.0398(6) Uani 1 1 d . . . . .
H4 H 0.0319 0.3214 0.3908 0.048 Uiso 1 1 calc R U . . .
C5 C 0.10817(14) 0.24687(13) 0.32756(15) 0.0304(5) Uani 1 1 d . . . . .
C6 C 0.16203(14) 0.30011(13) 0.25304(15) 0.0288(5) Uani 1 1 d . . . . .
C7 C 0.16683(15) 0.38199(13) 0.22224(16) 0.0316(5) Uani 1 1 d . . . . .
C8 C 0.22777(14) 0.39238(12) 0.14387(16) 0.0289(5) Uani 1 1 d . . . . .
C9 C 0.25946(14) 0.46104(13) 0.07379(16) 0.0301(5) Uani 1 1 d . . . . .
C10 C 0.24138(17) 0.53816(14) 0.0763(2) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.2064 0.5497 0.1265 0.049 Uiso 1 1 calc R U . . .
C11 C 0.27491(18) 0.59778(14) 0.0048(2) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.2617 0.6505 0.0057 0.055 Uiso 1 1 calc R U . . .
C12 C 0.32718(17) 0.58130(14) -0.0677(2) 0.0429(7) Uani 1 1 d . . . . .
H12 H 0.3516 0.6219 -0.1166 0.051 Uiso 1 1 calc R U . . .
C13 C 0.34311(16) 0.50370(14) -0.06702(18) 0.0366(6) Uani 1 1 d . . . . .
H13 H 0.3791 0.4914 -0.1166 0.044 Uiso 1 1 calc R U . . .
C14 C 0.11903(19) 0.44251(16) 0.2657(2) 0.0486(7) Uani 1 1 d . . . . .
H14A H 0.1565 0.4738 0.2676 0.073 Uiso 1 1 calc R U . . .
H14B H 0.0828 0.4166 0.3222 0.073 Uiso 1 1 calc R U . . .
H14C H 0.0866 0.4765 0.2355 0.073 Uiso 1 1 calc R U . . .
C15 C 0.27659(17) 0.16152(15) 0.36319(16) 0.0378(6) Uani 1 1 d . . . . .
H15 H 0.2209 0.1731 0.3929 0.045 Uiso 1 1 calc R U . . .
C16 C 0.33125(19) 0.15706(17) 0.39842(18) 0.0459(7) Uani 1 1 d . . . . .
H16 H 0.3133 0.1644 0.4517 0.055 Uiso 1 1 calc R U . . .
C17 C 0.41226(19) 0.14177(18) 0.35506(18) 0.0464(7) Uani 1 1 d . . . . .
H17 H 0.4511 0.1389 0.3779 0.056 Uiso 1 1 calc R U . . .
C18 C 0.43661(17) 0.13064(16) 0.27846(17) 0.0383(6) Uani 1 1 d . . . . .
H18 H 0.4925 0.1208 0.2476 0.046 Uiso 1 1 calc R U . . .
C19 C 0.37879(14) 0.13389(13) 0.24650(15) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.39545(13) 0.12330(12) 0.16690(14) 0.0256(4) Uani 1 1 d . . . . .
C21 C 0.46510(14) 0.10520(13) 0.10319(14) 0.0277(5) Uani 1 1 d . . . . .
C22 C 0.43682(13) 0.11295(12) 0.04160(14) 0.0252(4) Uani 1 1 d . . . . .
C23 C 0.47721(14) 0.10957(12) -0.04359(14) 0.0265(4) Uani 1 1 d . . . . .
C24 C 0.55764(15) 0.08460(15) -0.07976(16) 0.0360(5) Uani 1 1 d . . . . .
H24 H 0.5911 0.0692 -0.0489 0.043 Uiso 1 1 calc R U . . .
C25 C 0.58873(16) 0.08228(16) -0.16093(17) 0.0419(6) Uani 1 1 d . . . . .
H25 H 0.6436 0.0648 -0.1858 0.05 Uiso 1 1 calc R U . . .
C26 C 0.54032(17) 0.10524(15) -0.20557(17) 0.0391(6) Uani 1 1 d . . . . .
H26 H 0.5606 0.1037 -0.2613 0.047 Uiso 1 1 calc R U . . .
C27 C 0.46108(15) 0.13058(13) -0.16662(15) 0.0319(5) Uani 1 1 d . . . . .
H27 H 0.4273 0.1471 -0.1972 0.038 Uiso 1 1 calc R U . . .
C28 C 0.54836(16) 0.07886(17) 0.10317(18) 0.0394(6) Uani 1 1 d . . . . .
H28A H 0.5846 0.1225 0.0714 0.059 Uiso 1 1 calc R U . . .
H28B H 0.5697 0.0359 0.0779 0.059 Uiso 1 1 calc R U . . .
H28C H 0.5452 0.061 0.1603 0.059 Uiso 1 1 calc R U . . .
C29 C 0.25272(15) -0.01449(14) 0.32600(15) 0.0336(5) Uani 1 1 d . . . . .
H29 H 0.2882 0.006 0.3396 0.04 Uiso 1 1 calc R U . . .
C30 C 0.24148(17) -0.09420(14) 0.35630(16) 0.0394(6) Uani 1 1 d . . . . .
H30 H 0.2684 -0.1271 0.3904 0.047 Uiso 1 1 calc R U . . .
C31 C 0.19117(17) -0.12514(14) 0.33668(17) 0.0421(6) Uani 1 1 d . . . . .
H31 H 0.1833 -0.1796 0.3564 0.05 Uiso 1 1 calc R U . . .
C32 C 0.15189(17) -0.07564(14) 0.28752(17) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.1168 -0.0958 0.2732 0.046 Uiso 1 1 calc R U . . .
C33 C 0.16474(14) 0.00446(13) 0.25929(15) 0.0314(5) Uani 1 1 d . . . . .
C34 C 0.12840(14) 0.06260(12) 0.20666(15) 0.0297(5) Uani 1 1 d . . . . .
C35 C 0.07304(15) 0.06162(14) 0.17295(18) 0.0375(6) Uani 1 1 d . . . . .
C36 C 0.06908(14) 0.13938(13) 0.12650(16) 0.0324(5) Uani 1 1 d . . . . .
C37 C 0.02811(15) 0.18017(14) 0.07018(18) 0.0372(6) Uani 1 1 d . . . . .
C38 C -0.04375(19) 0.15832(18) 0.0743(3) 0.0595(9) Uani 1 1 d . . . . .
H38 H -0.0702 0.1134 0.1157 0.071 Uiso 1 1 calc R U . . .
C39 C -0.0759(2) 0.2034(2) 0.0169(3) 0.0705(11) Uani 1 1 d . . . . .
H39 H -0.1248 0.1894 0.0189 0.085 Uiso 1 1 calc R U . . .
C40 C -0.0373(2) 0.26828(19) -0.0429(2) 0.0567(9) Uani 1 1 d . . . . .
H40 H -0.0579 0.2983 -0.0837 0.068 Uiso 1 1 calc R U . . .
C41 C 0.03205(16) 0.28870(15) -0.04236(18) 0.0384(6) Uani 1 1 d . . . . .
H41 H 0.0582 0.3343 -0.0824 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0305(2) -0.00634(16) 0.1805(2) 0.0560(9) Uani 1 1 d . . . . .
H42A H -0.0183 -0.0158 0.2318 0.084 Uiso 1 1 calc R U . . .
H42B H 0.0672 -0.053 0.1815 0.084 Uiso 1 1 calc R U . . .
H42C H 0.0152 0.0057 0.133 0.084 Uiso 1 1 calc R U . . .
C43 C 0.36826(16) 0.30941(16) -0.37308(16) 0.0387(6) Uani 1 1 d . . . . .
H43 H 0.3152 0.3207 -0.3733 0.046 Uiso 1 1 calc R U . . .
C44 C 0.42709(18) 0.27907(17) -0.43383(16) 0.0429(6) Uani 1 1 d . . . . .
H44 H 0.4145 0.2695 -0.4746 0.051 Uiso 1 1 calc R U . . .
C45 C 0.50489(17) 0.26274(16) -0.43449(16) 0.0414(6) Uani 1 1 d . . . . .
H45 H 0.5465 0.242 -0.4758 0.05 Uiso 1 1 calc R U . . .
C46 C 0.52095(16) 0.27708(15) -0.37427(16) 0.0367(6) Uani 1 1 d . . . . .
H46 H 0.5741 0.2668 -0.3742 0.044 Uiso 1 1 calc R U . . .
C47 C 0.45928(14) 0.30668(13) -0.31353(15) 0.0309(5) Uani 1 1 d . . . . .
C48 C 0.46495(14) 0.31814(13) -0.24231(15) 0.0288(5) Uani 1 1 d . . . . .
C49 C 0.52761(14) 0.30763(13) -0.21309(16) 0.0314(5) Uani 1 1 d . . . . .
C50 C 0.48649(13) 0.31690(12) -0.13452(15) 0.0285(5) Uani 1 1 d . . . . .
C51 C 0.50996(14) 0.30439(12) -0.06511(15) 0.0282(5) Uani 1 1 d . . . . .
C52 C 0.58919(15) 0.28792(14) -0.06761(18) 0.0366(6) Uani 1 1 d . . . . .
H52 H 0.6334 0.2853 -0.1179 0.044 Uiso 1 1 calc R U . . .
C53 C 0.60267(16) 0.27559(15) 0.00292(19) 0.0408(6) Uani 1 1 d . . . . .
H53 H 0.6562 0.2633 0.0017 0.049 Uiso 1 1 calc R U . . .
C54 C 0.53877(17) 0.28098(15) 0.07568(19) 0.0396(6) Uani 1 1 d . . . . .
H54 H 0.5476 0.274 0.1245 0.047 Uiso 1 1 calc R U . . .
C55 C 0.46128(16) 0.29686(14) 0.07521(17) 0.0335(5) Uani 1 1 d . . . . .
H55 H 0.4168 0.3007 0.1248 0.04 Uiso 1 1 calc R U . . .
C56 C 0.61729(16) 0.29267(18) -0.25851(19) 0.0457(7) Uani 1 1 d . . . . .
H56A H 0.6481 0.3283 -0.2532 0.069 Uiso 1 1 calc R U . . .
H56B H 0.6291 0.3013 -0.3172 0.069 Uiso 1 1 calc R U . . .
H56C H 0.633 0.2386 -0.2347 0.069 Uiso 1 1 calc R U . . .
C57 C 0.20120(16) 0.45423(15) -0.31985(16) 0.0364(6) Uani 1 1 d . . . . .
H57 H 0.2341 0.4969 -0.3369 0.044 Uiso 1 1 calc R U . . .
C58 C 0.13995(17) 0.46456(17) -0.34862(17) 0.0431(6) Uani 1 1 d . . . . .
H58 H 0.1318 0.5131 -0.3852 0.052 Uiso 1 1 calc R U . . .
C59 C 0.09095(18) 0.40370(18) -0.32363(18) 0.0470(7) Uani 1 1 d . . . . .
H59 H 0.0478 0.4098 -0.3416 0.056 Uiso 1 1 calc R U . . .
C60 C 0.10596(17) 0.33352(17) -0.27185(18) 0.0433(6) Uani 1 1 d . . . . .
H60 H 0.0731 0.2907 -0.2541 0.052 Uiso 1 1 calc R U . . .
C61 C 0.16905(15) 0.32559(14) -0.24573(15) 0.0324(5) Uani 1 1 d . . . . .
C62 C 0.19264(15) 0.25492(14) -0.19277(15) 0.0310(5) Uani 1 1 d . . . . .
C63 C 0.16955(16) 0.17696(14) -0.15826(17) 0.0354(5) Uani 1 1 d . . . . .
C64 C 0.21748(15) 0.14332(13) -0.11281(16) 0.0315(5) Uani 1 1 d . . . . .
C65 C 0.22230(16) 0.06588(13) -0.05593(16) 0.0332(5) Uani 1 1 d . . . . .
C66 C 0.2028(2) -0.00375(16) -0.0585(2) 0.0555(8) Uani 1 1 d . . . . .
H66 H 0.1835 -0.0039 -0.0987 0.067 Uiso 1 1 calc R U . . .
C67 C 0.2119(2) -0.07235(17) -0.0018(3) 0.0655(10) Uani 1 1 d . . . . .
H67 H 0.2002 -0.1203 -0.0041 0.079 Uiso 1 1 calc R U . . .
C68 C 0.23761(19) -0.07235(15) 0.0581(2) 0.0482(7) Uani 1 1 d . . . . .
H68 H 0.2412 -0.1191 0.0992 0.058 Uiso 1 1 calc R U . . .
C69 C 0.25805(14) -0.00172(13) 0.05618(16) 0.0326(5) Uani 1 1 d . . . . .
H69 H 0.2776 -0.0007 0.0959 0.039 Uiso 1 1 calc R U . . .
C70 C 0.1061(2) 0.13964(17) -0.1652(2) 0.0510(8) Uani 1 1 d . . . . .
H70A H 0.1279 0.1288 -0.2189 0.077 Uiso 1 1 calc R U . . .
H70B H 0.0578 0.1751 -0.1605 0.077 Uiso 1 1 calc R U . . .
H70C H 0.0912 0.0907 -0.1207 0.077 Uiso 1 1 calc R U . . .
C71 C 0.40478(16) 0.49684(15) -0.35115(17) 0.0406(6) Uani 1 1 d . . . . .
H71 H 0.4349 0.4592 -0.3793 0.049 Uiso 1 1 calc R U . . .
C72 C 0.42832(18) 0.57351(16) -0.38636(19) 0.0490(7) Uani 1 1 d . . . . .
H72 H 0.4737 0.5877 -0.4375 0.059 Uiso 1 1 calc R U . . .
C73 C 0.38510(18) 0.62846(16) -0.34628(19) 0.0488(7) Uani 1 1 d . . . . .
H73 H 0.4003 0.6812 -0.3693 0.059 Uiso 1 1 calc R U . . .
C74 C 0.31893(17) 0.60608(14) -0.27174(18) 0.0394(6) Uani 1 1 d . . . . .
H74 H 0.2884 0.6433 -0.2431 0.047 Uiso 1 1 calc R U . . .
C75 C 0.29783(14) 0.52826(13) -0.23947(16) 0.0324(5) Uani 1 1 d . . . . .
C76 C 0.23257(14) 0.49554(13) -0.16049(15) 0.0298(5) Uani 1 1 d . . . . .
C77 C 0.17255(14) 0.52560(13) -0.09888(16) 0.0312(5) Uani 1 1 d . . . . .
C78 C 0.13863(13) 0.45845(12) -0.03549(15) 0.0279(5) Uani 1 1 d . . . . .
C79 C 0.07901(13) 0.44487(13) 0.04889(15) 0.0285(5) Uani 1 1 d . . . . .
C80 C 0.02898(16) 0.50292(14) 0.08249(17) 0.0368(6) Uani 1 1 d . . . . .
H80 H 0.0335 0.556 0.0501 0.044 Uiso 1 1 calc R U . . .
C81 C -0.02679(17) 0.48287(16) 0.16270(19) 0.0440(6) Uani 1 1 d . . . . .
H81 H -0.0618 0.5221 0.1855 0.053 Uiso 1 1 calc R U . . .
C82 C -0.03220(16) 0.40587(16) 0.21041(18) 0.0413(6) Uani 1 1 d . . . . .
H82 H -0.0705 0.3912 0.266 0.05 Uiso 1 1 calc R U . . .
C83 C 0.01973(15) 0.35123(14) 0.17470(16) 0.0342(5) Uani 1 1 d . . . . .
H83 H 0.017 0.2983 0.2073 0.041 Uiso 1 1 calc R U . . .
C84 C 0.14751(17) 0.60950(14) -0.1010(2) 0.0457(7) Uani 1 1 d . . . . .
H84A H 0.1626 0.6229 -0.0621 0.068 Uiso 1 1 calc R U . . .
H84B H 0.0885 0.6172 -0.0851 0.068 Uiso 1 1 calc R U . . .
H84C H 0.1751 0.6431 -0.157 0.068 Uiso 1 1 calc R U . . .
N1 N 0.12600(12) 0.17062(11) 0.32822(12) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.21746(11) 0.26548(10) 0.19681(12) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.25873(11) 0.32147(10) 0.12930(12) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.30926(12) 0.44508(10) 0.00167(13) 0.0295(4) Uani 1 1 d . . . . .
N5 N 0.29838(12) 0.15018(11) 0.28850(12) 0.0297(4) Uani 1 1 d . . . . .
N6 N 0.33007(11) 0.13795(10) 0.14558(11) 0.0245(4) Uani 1 1 d . . . . .
N7 N 0.35532(11) 0.13154(10) 0.06855(12) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.42961(12) 0.13297(10) -0.08815(12) 0.0265(4) Uani 1 1 d . . . . .
N9 N 0.21553(12) 0.03513(10) 0.27805(12) 0.0288(4) Uani 1 1 d . . . . .
N10 N 0.15531(11) 0.13579(10) 0.18190(12) 0.0259(4) Uani 1 1 d . . . . .
N11 N 0.11879(11) 0.18312(10) 0.13272(12) 0.0261(4) Uani 1 1 d . . . . .
N12 N 0.06391(12) 0.24579(11) 0.01342(13) 0.0310(4) Uani 1 1 d . . . . .
N13 N 0.38235(12) 0.32381(11) -0.31350(12) 0.0317(4) Uani 1 1 d . . . . .
N14 N 0.39290(11) 0.33530(11) -0.18534(12) 0.0275(4) Uani 1 1 d . . . . .
N15 N 0.40566(11) 0.33504(10) -0.11907(12) 0.0261(4) Uani 1 1 d . . . . .
N16 N 0.44690(11) 0.30702(10) 0.00720(13) 0.0278(4) Uani 1 1 d . . . . .
N17 N 0.21645(12) 0.38646(12) -0.26877(12) 0.0312(4) Uani 1 1 d . . . . .
N18 N 0.25041(11) 0.26504(10) -0.16920(12) 0.0264(4) Uani 1 1 d . . . . .
N19 N 0.26596(12) 0.19668(10) -0.11999(12) 0.0264(4) Uani 1 1 d . . . . .
N20 N 0.25128(12) 0.06551(10) -0.00002(12) 0.0276(4) Uani 1 1 d . . . . .
N21 N 0.34103(12) 0.47354(11) -0.27881(13) 0.0325(4) Uani 1 1 d . . . . .
N22 N 0.23214(11) 0.41619(10) -0.13713(12) 0.0265(4) Uani 1 1 d . . . . .
N23 N 0.17480(11) 0.39329(10) -0.06064(12) 0.0260(4) Uani 1 1 d . . . . .
N24 N 0.07409(11) 0.36881(11) 0.09627(13) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.26282(9) 0.26109(8) 0.00489(10) 0.0250(3) Uani 1 1 d . . . . .
F1 F 0.91612(13) 0.21629(12) 0.80830(13) 0.0745(6) Uani 1 1 d . . . . .
F2 F 0.79018(11) 0.35683(10) 0.77886(12) 0.0560(5) Uani 1 1 d . . . . .
F3 F 0.80366(12) 0.26416(11) 0.89029(11) 0.0579(5) Uani 1 1 d . . . . .
F4 F 0.90344(14) 0.34407(12) 0.80206(17) 0.0876(8) Uani 1 1 d . . . . .
F5 F 0.90473(17) 0.30762(17) 0.69687(13) 0.1088(11) Uani 1 1 d . . . . .
F6 F 0.80021(18) 0.23007(12) 0.78704(16) 0.0852(8) Uani 1 1 d . . . . .
F7 F 0.82531(11) 0.21918(11) 0.46584(12) 0.0601(5) Uani 1 1 d . . . . .
F8 F 0.74704(18) 0.28607(14) 0.55464(13) 0.0984(9) Uani 1 1 d . . . . .
F9 F 0.72506(14) 0.38157(12) 0.45102(16) 0.0906(8) Uani 1 1 d . . . . .
F10 F 0.80401(15) 0.31552(17) 0.36215(13) 0.0890(8) Uani 1 1 d . . . . .
F11 F 0.85340(14) 0.34375(12) 0.44160(15) 0.0744(6) Uani 1 1 d . . . . .
F12 F 0.69813(13) 0.25827(14) 0.47431(18) 0.0928(8) Uani 1 1 d . . . . .
P1 P 0.85328(4) 0.28632(4) 0.79271(4) 0.03743(15) Uani 1 1 d . . . . .
P2 P 0.77509(5) 0.30073(5) 0.45839(5) 0.0490(2) Uani 1 1 d . . . . .
P3 P 0.6911(3) 0.1747(3) 0.2143(4) 0.0570(14) Uani 0.654(10) 1 d . . P A 1
F13 F 0.7631(7) 0.1100(6) 0.2000(7) 0.105(3) Uani 0.654(10) 1 d . . P A 1
F14 F 0.7489(5) 0.2154(3) 0.2281(8) 0.122(3) Uani 0.654(10) 1 d . . P A 1
F15 F 0.6175(8) 0.2399(7) 0.2303(10) 0.070(3) Uani 0.654(10) 1 d . . P A 1
F16 F 0.6468(3) 0.1303(5) 0.1815(6) 0.096(3) Uani 0.654(10) 1 d . . P A 1
F17 F 0.7330(4) 0.2263(4) 0.1139(4) 0.102(3) Uani 0.654(10) 1 d . . P A 1
F18 F 0.6607(6) 0.1216(3) 0.2961(3) 0.120(3) Uani 0.654(10) 1 d . . P A 1
P4 P 0.6961(5) 0.1743(4) 0.2044(5) 0.0287(12) Uani 0.346(10) 1 d . . P A 2
F19 F 0.7714(10) 0.1120(8) 0.1806(8) 0.042(2) Uani 0.346(10) 1 d . . P A 2
F20 F 0.7463(5) 0.2427(5) 0.1692(11) 0.112(6) Uani 0.346(10) 1 d . . P A 2
F21 F 0.6251(14) 0.2375(11) 0.2140(18) 0.064(5) Uani 0.346(10) 1 d . . P A 2
F22 F 0.6228(5) 0.1138(5) 0.2747(13) 0.131(7) Uani 0.346(10) 1 d . . P A 2
F23 F 0.6823(14) 0.1724(12) 0.1380(12) 0.142(9) Uani 0.346(10) 1 d . . P A 2
F24 F 0.6868(11) 0.1891(9) 0.2987(9) 0.137(6) Uani 0.346(10) 1 d . . P A 2
Fe1 Fe 0.22441(2) 0.15092(2) 0.23289(2) 0.02448(8) Uani 1 1 d . . . . .
Fe2 Fe 0.30208(2) 0.36520(2) -0.22221(2) 0.02644(8) Uani 1 1 d . . . . .
Fe3 Fe 0.33011(2) 0.32667(2) 0.00506(2) 0.02368(7) Uani 1 1 d . . . . .
Fe4 Fe 0.30788(2) 0.16822(2) -0.02401(2) 0.02270(7) Uani 1 1 d . . . . .
Fe5 Fe 0.15154(2) 0.28730(2) 0.03516(2) 0.02353(7) Uani 1 1 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
C1 N1 1.342(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.95 . ?
C2 C3 1.376(4) . ?
C2 H2 0.95 . ?
C3 C4 1.376(4) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 H4 0.95 . ?
C5 N1 1.363(3) . ?
C5 C6 1.458(3) . ?
C6 N2 1.350(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.385(4) . ?
C7 C14 1.506(4) . ?
C8 N3 1.376(3) . ?
C8 C9 1.462(3) . ?
C9 N4 1.356(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.95 . ?
C11 C12 1.375(4) . ?
C11 H11 0.95 . ?
C12 C13 1.385(4) . ?
C12 H12 0.95 . ?
C13 N4 1.349(3) . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N5 1.350(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.95 . ?
C16 C17 1.376(4) . ?
C16 H16 0.95 . ?
C17 C18 1.375(4) . ?
C17 H17 0.95 . ?
C18 C19 1.392(3) . ?
C18 H18 0.95 . ?
C19 N5 1.366(3) . ?
C19 C20 1.451(3) . ?
C20 N6 1.360(3) . ?
C20 C21 1.399(3) . ?
C21 C22 1.398(3) . ?
C21 C28 1.501(3) . ?
C22 N7 1.365(3) . ?
C22 C23 1.455(3) . ?
C23 N8 1.360(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.382(4) . ?
C24 H24 0.95 . ?
C25 C26 1.374(4) . ?
C25 H25 0.95 . ?
C26 C27 1.382(4) . ?
C26 H26 0.95 . ?
C27 N8 1.336(3) . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N9 1.349(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.95 . ?
C30 C31 1.372(4) . ?
C30 H30 0.95 . ?
C31 C32 1.388(4) . ?
C31 H31 0.95 . ?
C32 C33 1.401(3) . ?
C32 H32 0.95 . ?
C33 N9 1.366(3) . ?
C33 C34 1.455(3) . ?
C34 N10 1.364(3) . ?
C34 C35 1.395(4) . ?
C35 C36 1.399(3) . ?
C35 C42 1.509(3) . ?
C36 N11 1.366(3) . ?
C36 C37 1.463(4) . ?
C37 N12 1.352(3) . ?
C37 C38 1.395(4) . ?
C38 C39 1.388(5) . ?
C38 H38 0.95 . ?
C39 C40 1.376(5) . ?
C39 H39 0.95 . ?
C40 C41 1.381(4) . ?
C40 H40 0.95 . ?
C41 N12 1.351(3) . ?
C41 H41 0.95 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 N13 1.346(3) . ?
C43 C44 1.380(4) . ?
C43 H43 0.95 . ?
C44 C45 1.386(4) . ?
C44 H44 0.95 . ?
C45 C46 1.378(4) . ?
C45 H45 0.95 . ?
C46 C47 1.392(4) . ?
C46 H46 0.95 . ?
C47 N13 1.375(3) . ?
C47 C48 1.452(4) . ?
C48 N14 1.355(3) . ?
C48 C49 1.413(3) . ?
C49 C50 1.384(4) . ?
C49 C56 1.508(3) . ?
C50 N15 1.371(3) . ?
C50 C51 1.459(3) . ?
C51 N16 1.359(3) . ?
C51 C52 1.400(3) . ?
C52 C53 1.372(4) . ?
C52 H52 0.95 . ?
C53 C54 1.382(4) . ?
C53 H53 0.95 . ?
C54 C55 1.388(3) . ?
C54 H54 0.95 . ?
C55 N16 1.343(3) . ?
C55 H55 0.95 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 N17 1.349(3) . ?
C57 C58 1.384(4) . ?
C57 H57 0.95 . ?
C58 C59 1.377(4) . ?
C58 H58 0.95 . ?
C59 C60 1.383(4) . ?
C59 H59 0.95 . ?
C60 C61 1.389(3) . ?
C60 H60 0.95 . ?
C61 N17 1.366(3) . ?
C61 C62 1.457(3) . ?
C62 N18 1.354(3) . ?
C62 C63 1.408(3) . ?
C63 C64 1.389(3) . ?
C63 C70 1.506(3) . ?
C64 N19 1.362(3) . ?
C64 C65 1.469(3) . ?
C65 N20 1.345(3) . ?
C65 C66 1.394(3) . ?
C66 C67 1.377(4) . ?
C66 H66 0.95 . ?
C67 C68 1.376(5) . ?
C67 H67 0.95 . ?
C68 C69 1.384(3) . ?
C68 H68 0.95 . ?
C69 N20 1.345(3) . ?
C69 H69 0.95 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 N21 1.348(3) . ?
C71 C72 1.389(4) . ?
C71 H71 0.95 . ?
C72 C73 1.373(5) . ?
C72 H72 0.95 . ?
C73 C74 1.389(4) . ?
C73 H73 0.95 . ?
C74 C75 1.396(3) . ?
C74 H74 0.95 . ?
C75 N21 1.362(3) . ?
C75 C76 1.457(3) . ?
C76 N22 1.362(3) . ?
C76 C77 1.395(4) . ?
C77 C78 1.402(3) . ?
C77 C84 1.503(3) . ?
C78 N23 1.371(3) . ?
C78 C79 1.450(3) . ?
C79 N24 1.367(3) . ?
C79 C80 1.393(3) . ?
C80 C81 1.372(4) . ?
C80 H80 0.95 . ?
C81 C82 1.382(4) . ?
C81 H81 0.95 . ?
C82 C83 1.374(4) . ?
C82 H82 0.95 . ?
C83 N24 1.340(3) . ?
C83 H83 0.95 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
N1 Fe1 1.996(2) . ?
N2 N3 1.345(3) . ?
N2 Fe1 1.9636(18) . ?
N3 Fe3 2.097(2) . ?
N4 Fe3 2.1016(19) . ?
N5 Fe1 2.005(2) . ?
N6 N7 1.345(3) . ?
N6 Fe1 1.9591(19) . ?
N7 Fe4 2.1035(19) . ?
N8 Fe4 2.1199(19) . ?
N9 Fe1 2.0002(18) . ?
N10 N11 1.342(3) . ?
N10 Fe1 1.960(2) . ?
N11 Fe5 2.1106(18) . ?
N12 Fe5 2.1059(19) . ?
N13 Fe2 1.983(2) . ?
N14 N15 1.343(3) . ?
N14 Fe2 1.9660(19) . ?
N15 Fe3 2.098(2) . ?
N16 Fe3 2.1009(19) . ?
N17 Fe2 2.002(2) . ?
N18 N19 1.342(2) . ?
N18 Fe2 1.9533(18) . ?
N19 Fe4 2.1014(19) . ?
N20 Fe4 2.1198(18) . ?
N21 Fe2 1.9975(19) . ?
N22 N23 1.340(3) . ?
N22 Fe2 1.956(2) . ?
N23 Fe5 2.1101(18) . ?
N24 Fe5 2.117(2) . ?
O1 Fe3 1.8551(15) . ?
O1 Fe5 1.8708(15) . ?
O1 Fe4 1.8812(15) . ?
F1 P1 1.5871(18) . ?
F2 P1 1.5886(17) . ?
F3 P1 1.5918(19) . ?
F4 P1 1.599(2) . ?
F5 P1 1.571(2) . ?
F6 P1 1.579(2) . ?
F7 P2 1.5914(19) . ?
F8 P2 1.580(2) . ?
F9 P2 1.580(2) . ?
F10 P2 1.577(2) . ?
F11 P2 1.611(2) . ?
F12 P2 1.588(2) . ?
P3 F18 1.436(7) . ?
P3 F14 1.531(6) . ?
P3 F13 1.589(11) . ?
P3 F15 1.614(13) . ?
P3 F16 1.624(7) . ?
P3 F17 1.687(7) . ?
P4 F23 1.370(12) . ?
P4 F20 1.473(11) . ?
P4 F21 1.557(19) . ?
P4 F19 1.616(15) . ?
P4 F22 1.674(12) . ?
P4 F24 1.793(13) . ?

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 C1 C2 123.3(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C6 113.0(2) . . ?
C4 C5 C6 126.0(2) . . ?
N2 C6 C7 110.5(2) . . ?
N2 C6 C5 114.7(2) . . ?
C7 C6 C5 134.6(2) . . ?
C8 C7 C6 103.0(2) . . ?
C8 C7 C14 128.9(2) . . ?
C6 C7 C14 128.1(2) . . ?
N3 C8 C7 110.5(2) . . ?
N3 C8 C9 115.6(2) . . ?
C7 C8 C9 133.6(2) . . ?
N4 C9 C10 119.9(2) . . ?
N4 C9 C8 114.7(2) . . ?
C10 C9 C8 125.4(2) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
N4 C13 C12 122.2(3) . . ?
N4 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 123.2(3) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N5 C19 C18 121.5(2) . . ?
N5 C19 C20 112.9(2) . . ?
C18 C19 C20 125.6(2) . . ?
N6 C20 C21 110.6(2) . . ?
N6 C20 C19 114.4(2) . . ?
C21 C20 C19 134.9(2) . . ?
C22 C21 C20 102.91(19) . . ?
C22 C21 C28 128.5(2) . . ?
C20 C21 C28 128.4(2) . . ?
N7 C22 C21 110.4(2) . . ?
N7 C22 C23 116.44(19) . . ?
C21 C22 C23 133.0(2) . . ?
N8 C23 C24 120.2(2) . . ?
N8 C23 C22 114.80(19) . . ?
C24 C23 C22 125.0(2) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
N8 C27 C26 123.3(2) . . ?
N8 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 C30 122.9(3) . . ?
N9 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.0(2) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N9 C33 C32 121.8(2) . . ?
N9 C33 C34 113.27(19) . . ?
C32 C33 C34 124.9(2) . . ?
N10 C34 C35 110.8(2) . . ?
N10 C34 C33 113.9(2) . . ?
C35 C34 C33 135.3(2) . . ?
C34 C35 C36 102.7(2) . . ?
C34 C35 C42 129.3(2) . . ?
C36 C35 C42 127.9(3) . . ?
N11 C36 C35 110.6(2) . . ?
N11 C36 C37 115.7(2) . . ?
C35 C36 C37 133.5(2) . . ?
N12 C37 C38 120.6(3) . . ?
N12 C37 C36 114.0(2) . . ?
C38 C37 C36 125.3(3) . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 118.4(3) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
N12 C41 C40 122.0(3) . . ?
N12 C41 H41 119 . . ?
C40 C41 H41 119 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N13 C43 C44 123.3(3) . . ?
N13 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120 . . ?
C47 C46 H46 120 . . ?
N13 C47 C46 121.0(2) . . ?
N13 C47 C48 112.6(2) . . ?
C46 C47 C48 126.3(2) . . ?
N14 C48 C49 110.4(2) . . ?
N14 C48 C47 114.4(2) . . ?
C49 C48 C47 134.7(2) . . ?
C50 C49 C48 102.9(2) . . ?
C50 C49 C56 129.2(2) . . ?
C48 C49 C56 127.8(2) . . ?
N15 C50 C49 110.5(2) . . ?
N15 C50 C51 115.8(2) . . ?
C49 C50 C51 133.4(2) . . ?
N16 C51 C52 119.9(2) . . ?
N16 C51 C50 114.52(19) . . ?
C52 C51 C50 125.5(2) . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 117.9(3) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 H54 121.1 . . ?
N16 C55 C54 122.4(3) . . ?
N16 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N17 C57 C58 123.1(2) . . ?
N17 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C59 C58 C57 119.2(2) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 118.6(3) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 120 . . ?
C61 C60 H60 120 . . ?
N17 C61 C60 121.5(2) . . ?
N17 C61 C62 112.7(2) . . ?
C60 C61 C62 125.9(2) . . ?
N18 C62 C63 110.3(2) . . ?
N18 C62 C61 114.0(2) . . ?
C63 C62 C61 135.7(2) . . ?
C64 C63 C62 102.7(2) . . ?
C64 C63 C70 128.3(2) . . ?
C62 C63 C70 129.0(2) . . ?
N19 C64 C63 110.9(2) . . ?
N19 C64 C65 115.1(2) . . ?
C63 C64 C65 133.8(2) . . ?
N20 C65 C66 120.2(2) . . ?
N20 C65 C64 114.1(2) . . ?
C66 C65 C64 125.6(2) . . ?
C67 C66 C65 119.1(3) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 117.5(3) . . ?
C67 C68 H68 121.3 . . ?
C69 C68 H68 121.3 . . ?
N20 C69 C68 122.3(3) . . ?
N20 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C63 C70 H70A 109.5 . . ?
C63 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C63 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N21 C71 C72 122.9(3) . . ?
N21 C71 H71 118.6 . . ?
C72 C71 H71 118.6 . . ?
C73 C72 C71 119.1(3) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 C74 119.3(2) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C73 C74 C75 119.2(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
N21 C75 C74 121.6(2) . . ?
N21 C75 C76 112.9(2) . . ?
C74 C75 C76 125.4(3) . . ?
N22 C76 C77 110.7(2) . . ?
N22 C76 C75 114.0(2) . . ?
C77 C76 C75 135.2(2) . . ?
C76 C77 C78 103.2(2) . . ?
C76 C77 C84 128.6(2) . . ?
C78 C77 C84 128.2(2) . . ?
N23 C78 C77 109.8(2) . . ?
N23 C78 C79 116.23(19) . . ?
C77 C78 C79 133.8(2) . . ?
N24 C79 C80 120.2(2) . . ?
N24 C79 C78 115.2(2) . . ?
C80 C79 C78 124.6(2) . . ?
C81 C80 C79 119.5(2) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 120.3(2) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 117.8(3) . . ?
C83 C82 H82 121.1 . . ?
C81 C82 H82 121.1 . . ?
N24 C83 C82 123.4(2) . . ?
N24 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Fe1 126.69(17) . . ?
C5 N1 Fe1 115.35(16) . . ?
N3 N2 C6 108.36(18) . . ?
N3 N2 Fe1 135.67(15) . . ?
C6 N2 Fe1 115.81(15) . . ?
N2 N3 C8 107.64(19) . . ?
N2 N3 Fe3 134.72(14) . . ?
C8 N3 Fe3 115.04(15) . . ?
C13 N4 C9 120.1(2) . . ?
C13 N4 Fe3 123.49(18) . . ?
C9 N4 Fe3 116.44(14) . . ?
C15 N5 C19 117.6(2) . . ?
C15 N5 Fe1 126.91(17) . . ?
C19 N5 Fe1 115.50(16) . . ?
N7 N6 C20 108.02(18) . . ?
N7 N6 Fe1 135.32(15) . . ?
C20 N6 Fe1 116.22(15) . . ?
N6 N7 C22 107.98(18) . . ?
N6 N7 Fe4 134.92(14) . . ?
C22 N7 Fe4 115.07(15) . . ?
C27 N8 C23 119.1(2) . . ?
C27 N8 Fe4 125.09(16) . . ?
C23 N8 Fe4 115.83(15) . . ?
C29 N9 C33 117.6(2) . . ?
C29 N9 Fe1 126.81(17) . . ?
C33 N9 Fe1 115.58(15) . . ?
N11 N10 C34 108.03(19) . . ?
N11 N10 Fe1 135.00(14) . . ?
C34 N10 Fe1 116.50(16) . . ?
N10 N11 C36 107.83(18) . . ?
N10 N11 Fe5 133.46(14) . . ?
C36 N11 Fe5 113.76(15) . . ?
C41 N12 C37 119.8(2) . . ?
C41 N12 Fe5 123.04(17) . . ?
C37 N12 Fe5 115.76(16) . . ?
C43 N13 C47 117.8(2) . . ?
C43 N13 Fe2 126.61(17) . . ?
C47 N13 Fe2 115.60(17) . . ?
N15 N14 C48 108.02(18) . . ?
N15 N14 Fe2 136.07(16) . . ?
C48 N14 Fe2 115.43(16) . . ?
N14 N15 C50 108.08(19) . . ?
N14 N15 Fe3 134.19(14) . . ?
C50 N15 Fe3 115.33(15) . . ?
C55 N16 C51 119.8(2) . . ?
C55 N16 Fe3 123.61(17) . . ?
C51 N16 Fe3 116.60(15) . . ?
C57 N17 C61 117.5(2) . . ?
C57 N17 Fe2 126.64(17) . . ?
C61 N17 Fe2 115.84(15) . . ?
N19 N18 C62 108.42(18) . . ?
N19 N18 Fe2 133.90(15) . . ?
C62 N18 Fe2 117.03(15) . . ?
N18 N19 C64 107.71(18) . . ?
N18 N19 Fe4 132.58(14) . . ?
C64 N19 Fe4 114.61(15) . . ?
C65 N20 C69 120.0(2) . . ?
C65 N20 Fe4 115.58(15) . . ?
C69 N20 Fe4 123.00(16) . . ?
C71 N21 C75 118.0(2) . . ?
C71 N21 Fe2 126.35(19) . . ?
C75 N21 Fe2 115.67(16) . . ?
N23 N22 C76 108.00(19) . . ?
N23 N22 Fe2 135.51(14) . . ?
C76 N22 Fe2 116.05(16) . . ?
N22 N23 C78 108.28(17) . . ?
N22 N23 Fe5 134.48(14) . . ?
C78 N23 Fe5 114.75(15) . . ?
C83 N24 C79 118.9(2) . . ?
C83 N24 Fe5 125.48(16) . . ?
C79 N24 Fe5 115.57(16) . . ?
Fe3 O1 Fe5 119.67(8) . . ?
Fe3 O1 Fe4 119.09(8) . . ?
Fe5 O1 Fe4 121.23(8) . . ?
F5 P1 F6 91.83(17) . . ?
F5 P1 F1 90.75(12) . . ?
F6 P1 F1 90.89(13) . . ?
F5 P1 F2 90.23(12) . . ?
F6 P1 F2 89.86(12) . . ?
F1 P1 F2 178.75(13) . . ?
F5 P1 F3 178.24(14) . . ?
F6 P1 F3 89.29(13) . . ?
F1 P1 F3 87.88(11) . . ?
F2 P1 F3 91.13(10) . . ?
F5 P1 F4 90.49(18) . . ?
F6 P1 F4 177.33(16) . . ?
F1 P1 F4 90.40(13) . . ?
F2 P1 F4 88.80(11) . . ?
F3 P1 F4 88.43(13) . . ?
F10 P2 F9 89.29(15) . . ?
F10 P2 F8 179.40(17) . . ?
F9 P2 F8 90.90(14) . . ?
F10 P2 F12 90.29(15) . . ?
F9 P2 F12 90.06(14) . . ?
F8 P2 F12 90.28(17) . . ?
F10 P2 F7 90.71(13) . . ?
F9 P2 F7 179.87(15) . . ?
F8 P2 F7 89.10(11) . . ?
F12 P2 F7 89.81(12) . . ?
F10 P2 F11 89.33(13) . . ?
F9 P2 F11 90.04(13) . . ?
F8 P2 F11 90.10(16) . . ?
F12 P2 F11 179.61(16) . . ?
F7 P2 F11 90.10(11) . . ?
F18 P3 F14 96.8(6) . . ?
F18 P3 F13 82.7(6) . . ?
F14 P3 F13 84.2(5) . . ?
F18 P3 F15 96.5(6) . . ?
F14 P3 F15 95.6(6) . . ?
F13 P3 F15 179.2(8) . . ?
F18 P3 F16 91.7(5) . . ?
F14 P3 F16 167.5(6) . . ?
F13 P3 F16 87.7(5) . . ?
F15 P3 F16 92.6(6) . . ?
F18 P3 F17 172.2(5) . . ?
F14 P3 F17 86.0(5) . . ?
F13 P3 F17 90.4(5) . . ?
F15 P3 F17 90.4(6) . . ?
F16 P3 F17 84.4(5) . . ?
F23 P4 F20 102.3(12) . . ?
F23 P4 F21 84.6(12) . . ?
F20 P4 F21 82.9(10) . . ?
F23 P4 F19 87.8(7) . . ?
F20 P4 F19 95.6(8) . . ?
F21 P4 F19 171.7(13) . . ?
F23 P4 F22 94.9(12) . . ?
F20 P4 F22 156.9(10) . . ?
F21 P4 F22 83.6(10) . . ?
F19 P4 F22 100.3(7) . . ?
F23 P4 F24 164.3(8) . . ?
F20 P4 F24 80.8(8) . . ?
F21 P4 F24 80.5(11) . . ?
F19 P4 F24 107.4(7) . . ?
F22 P4 F24 78.5(9) . . ?
N6 Fe1 N10 98.00(8) . . ?
N6 Fe1 N2 96.58(8) . . ?
N10 Fe1 N2 96.39(8) . . ?
N6 Fe1 N1 171.42(8) . . ?
N10 Fe1 N1 90.33(8) . . ?
N2 Fe1 N1 80.37(8) . . ?
N6 Fe1 N9 90.63(7) . . ?
N10 Fe1 N9 80.13(8) . . ?
N2 Fe1 N9 172.39(8) . . ?
N1 Fe1 N9 92.83(8) . . ?
N6 Fe1 N5 79.93(8) . . ?
N10 Fe1 N5 171.96(8) . . ?
N2 Fe1 N5 91.57(8) . . ?
N1 Fe1 N5 92.09(8) . . ?
N9 Fe1 N5 92.09(8) . . ?
N18 Fe2 N22 97.20(8) . . ?
N18 Fe2 N14 97.56(8) . . ?
N22 Fe2 N14 96.88(8) . . ?
N18 Fe2 N13 89.56(8) . . ?
N22 Fe2 N13 172.96(8) . . ?
N14 Fe2 N13 80.21(8) . . ?
N18 Fe2 N21 172.22(8) . . ?
N22 Fe2 N21 80.10(8) . . ?
N14 Fe2 N21 90.04(8) . . ?
N13 Fe2 N21 93.45(8) . . ?
N18 Fe2 N17 79.87(8) . . ?
N22 Fe2 N17 90.23(8) . . ?
N14 Fe2 N17 172.71(9) . . ?
N13 Fe2 N17 92.91(8) . . ?
N21 Fe2 N17 92.80(8) . . ?
O1 Fe3 N3 91.55(7) . . ?
O1 Fe3 N15 91.27(7) . . ?
N3 Fe3 N15 177.16(7) . . ?
O1 Fe3 N16 131.42(7) . . ?
N3 Fe3 N16 100.62(8) . . ?
N15 Fe3 N16 77.26(8) . . ?
O1 Fe3 N4 128.70(7) . . ?
N3 Fe3 N4 77.48(8) . . ?
N15 Fe3 N4 100.94(8) . . ?
N16 Fe3 N4 99.88(7) . . ?
O1 Fe4 N19 93.31(7) . . ?
O1 Fe4 N7 91.53(7) . . ?
N19 Fe4 N7 175.13(7) . . ?
O1 Fe4 N20 130.24(7) . . ?
N19 Fe4 N20 77.24(7) . . ?
N7 Fe4 N20 100.06(7) . . ?
O1 Fe4 N8 131.33(7) . . ?
N19 Fe4 N8 99.02(8) . . ?
N7 Fe4 N8 77.26(7) . . ?
N20 Fe4 N8 98.43(7) . . ?
O1 Fe5 N12 129.92(7) . . ?
O1 Fe5 N23 91.33(7) . . ?
N12 Fe5 N23 99.17(8) . . ?
O1 Fe5 N11 93.00(7) . . ?
N12 Fe5 N11 77.62(8) . . ?
N23 Fe5 N11 175.64(7) . . ?
O1 Fe5 N24 132.66(7) . . ?
N12 Fe5 N24 97.38(7) . . ?
N23 Fe5 N24 77.43(8) . . ?
N11 Fe5 N24 99.94(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
N1 C1 C2 C3 1.1(5) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
N1 C5 C6 N2 2.5(3) . . . . ?
C4 C5 C6 N2 -176.1(2) . . . . ?
N1 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
N2 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C8 -173.9(3) . . . . ?
N2 C6 C7 C14 -177.1(2) . . . . ?
C5 C6 C7 C14 8.0(5) . . . . ?
C6 C7 C8 N3 -1.3(3) . . . . ?
C14 C7 C8 N3 176.8(3) . . . . ?
C6 C7 C8 C9 172.5(2) . . . . ?
C14 C7 C8 C9 -9.4(5) . . . . ?
N3 C8 C9 N4 6.1(3) . . . . ?
C7 C8 C9 N4 -167.5(2) . . . . ?
N3 C8 C9 C10 -175.0(2) . . . . ?
C7 C8 C9 C10 11.5(4) . . . . ?
N4 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 N4 0.0(4) . . . . ?
N5 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 N5 1.9(4) . . . . ?
C17 C18 C19 C20 -180.0(2) . . . . ?
N5 C19 C20 N6 5.3(3) . . . . ?
C18 C19 C20 N6 -172.9(2) . . . . ?
N5 C19 C20 C21 -178.9(2) . . . . ?
C18 C19 C20 C21 2.9(4) . . . . ?
N6 C20 C21 C22 2.1(2) . . . . ?
C19 C20 C21 C22 -173.9(2) . . . . ?
N6 C20 C21 C28 -174.4(2) . . . . ?
C19 C20 C21 C28 9.7(4) . . . . ?
C20 C21 C22 N7 -2.1(2) . . . . ?
C28 C21 C22 N7 174.3(2) . . . . ?
C20 C21 C22 C23 173.8(2) . . . . ?
C28 C21 C22 C23 -9.8(4) . . . . ?
N7 C22 C23 N8 6.1(3) . . . . ?
C21 C22 C23 N8 -169.6(2) . . . . ?
N7 C22 C23 C24 -173.5(2) . . . . ?
C21 C22 C23 C24 10.8(4) . . . . ?
N8 C23 C24 C25 -1.2(4) . . . . ?
C22 C23 C24 C25 178.5(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 N8 -0.7(4) . . . . ?
N9 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 N9 0.7(4) . . . . ?
C31 C32 C33 C34 179.2(2) . . . . ?
N9 C33 C34 N10 3.7(3) . . . . ?
C32 C33 C34 N10 -174.9(2) . . . . ?
N9 C33 C34 C35 -178.2(3) . . . . ?
C32 C33 C34 C35 3.2(5) . . . . ?
N10 C34 C35 C36 0.0(3) . . . . ?
C33 C34 C35 C36 -178.2(3) . . . . ?
N10 C34 C35 C42 177.3(3) . . . . ?
C33 C34 C35 C42 -0.9(5) . . . . ?
C34 C35 C36 N11 -0.1(3) . . . . ?
C42 C35 C36 N11 -177.5(3) . . . . ?
C34 C35 C36 C37 175.0(3) . . . . ?
C42 C35 C36 C37 -2.4(5) . . . . ?
N11 C36 C37 N12 20.3(3) . . . . ?
C35 C36 C37 N12 -154.6(3) . . . . ?
N11 C36 C37 C38 -156.6(3) . . . . ?
C35 C36 C37 C38 28.6(5) . . . . ?
N12 C37 C38 C39 2.7(5) . . . . ?
C36 C37 C38 C39 179.3(3) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
C38 C39 C40 C41 -2.3(6) . . . . ?
C39 C40 C41 N12 1.9(5) . . . . ?
N13 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 N13 -1.6(4) . . . . ?
C45 C46 C47 C48 174.1(2) . . . . ?
N13 C47 C48 N14 6.6(3) . . . . ?
C46 C47 C48 N14 -169.4(2) . . . . ?
N13 C47 C48 C49 178.4(2) . . . . ?
C46 C47 C48 C49 2.4(4) . . . . ?
N14 C48 C49 C50 2.2(2) . . . . ?
C47 C48 C49 C50 -169.9(2) . . . . ?
N14 C48 C49 C56 -176.0(2) . . . . ?
C47 C48 C49 C56 11.9(4) . . . . ?
C48 C49 C50 N15 -2.5(2) . . . . ?
C56 C49 C50 N15 175.7(2) . . . . ?
C48 C49 C50 C51 170.9(2) . . . . ?
C56 C49 C50 C51 -10.9(4) . . . . ?
N15 C50 C51 N16 4.5(3) . . . . ?
C49 C50 C51 N16 -168.6(2) . . . . ?
N15 C50 C51 C52 -177.8(2) . . . . ?
C49 C50 C51 C52 9.1(4) . . . . ?
N16 C51 C52 C53 -0.9(3) . . . . ?
C50 C51 C52 C53 -178.5(2) . . . . ?
C51 C52 C53 C54 -1.4(4) . . . . ?
C52 C53 C54 C55 1.8(4) . . . . ?
C53 C54 C55 N16 0.0(4) . . . . ?
N17 C57 C58 C59 0.9(4) . . . . ?
C57 C58 C59 C60 -1.4(5) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 N17 1.3(4) . . . . ?
C59 C60 C61 C62 -178.7(3) . . . . ?
N17 C61 C62 N18 6.8(3) . . . . ?
C60 C61 C62 N18 -173.2(3) . . . . ?
N17 C61 C62 C63 -174.0(3) . . . . ?
C60 C61 C62 C63 6.0(5) . . . . ?
N18 C62 C63 C64 0.5(3) . . . . ?
C61 C62 C63 C64 -178.7(3) . . . . ?
N18 C62 C63 C70 177.9(3) . . . . ?
C61 C62 C63 C70 -1.3(5) . . . . ?
C62 C63 C64 N19 -0.4(3) . . . . ?
C70 C63 C64 N19 -177.9(3) . . . . ?
C62 C63 C64 C65 174.7(3) . . . . ?
C70 C63 C64 C65 -2.8(5) . . . . ?
N19 C64 C65 N20 20.9(3) . . . . ?
C63 C64 C65 N20 -154.0(3) . . . . ?
N19 C64 C65 C66 -156.5(3) . . . . ?
C63 C64 C65 C66 28.6(5) . . . . ?
N20 C65 C66 C67 1.5(5) . . . . ?
C64 C65 C66 C67 178.7(3) . . . . ?
C65 C66 C67 C68 1.8(6) . . . . ?
C66 C67 C68 C69 -3.4(6) . . . . ?
C67 C68 C69 N20 1.9(5) . . . . ?
N21 C71 C72 C73 -0.1(5) . . . . ?
C71 C72 C73 C74 -0.1(4) . . . . ?
C72 C73 C74 C75 -0.2(4) . . . . ?
C73 C74 C75 N21 0.7(4) . . . . ?
C73 C74 C75 C76 177.1(2) . . . . ?
N21 C75 C76 N22 6.2(3) . . . . ?
C74 C75 C76 N22 -170.4(2) . . . . ?
N21 C75 C76 C77 -179.3(3) . . . . ?
C74 C75 C76 C77 4.0(4) . . . . ?
N22 C76 C77 C78 2.6(3) . . . . ?
C75 C76 C77 C78 -172.0(3) . . . . ?
N22 C76 C77 C84 -175.0(2) . . . . ?
C75 C76 C77 C84 10.4(5) . . . . ?
C76 C77 C78 N23 -2.5(3) . . . . ?
C84 C77 C78 N23 175.1(2) . . . . ?
C76 C77 C78 C79 173.6(2) . . . . ?
C84 C77 C78 C79 -8.8(4) . . . . ?
N23 C78 C79 N24 8.3(3) . . . . ?
C77 C78 C79 N24 -167.6(2) . . . . ?
N23 C78 C79 C80 -171.9(2) . . . . ?
C77 C78 C79 C80 12.2(4) . . . . ?
N24 C79 C80 C81 -1.8(4) . . . . ?
C78 C79 C80 C81 178.3(2) . . . . ?
C79 C80 C81 C82 1.3(4) . . . . ?
C80 C81 C82 C83 0.0(4) . . . . ?
C81 C82 C83 N24 -0.9(4) . . . . ?
C2 C1 N1 C5 -1.3(4) . . . . ?
C2 C1 N1 Fe1 176.2(2) . . . . ?
C4 C5 N1 C1 0.8(4) . . . . ?
C6 C5 N1 C1 -177.9(2) . . . . ?
C4 C5 N1 Fe1 -177.06(19) . . . . ?
C6 C5 N1 Fe1 4.3(3) . . . . ?
C7 C6 N2 N3 -0.4(3) . . . . ?
C5 C6 N2 N3 175.60(19) . . . . ?
C7 C6 N2 Fe1 175.76(15) . . . . ?
C5 C6 N2 Fe1 -8.2(3) . . . . ?
C6 N2 N3 C8 -0.4(2) . . . . ?
Fe1 N2 N3 C8 -175.45(17) . . . . ?
C6 N2 N3 Fe3 -160.44(17) . . . . ?
Fe1 N2 N3 Fe3 24.5(3) . . . . ?
C7 C8 N3 N2 1.1(3) . . . . ?
C9 C8 N3 N2 -173.94(18) . . . . ?
C7 C8 N3 Fe3 165.55(15) . . . . ?
C9 C8 N3 Fe3 -9.5(2) . . . . ?
C12 C13 N4 C9 -1.8(4) . . . . ?
C12 C13 N4 Fe3 178.94(19) . . . . ?
C10 C9 N4 C13 1.9(3) . . . . ?
C8 C9 N4 C13 -179.1(2) . . . . ?
C10 C9 N4 Fe3 -178.77(18) . . . . ?
C8 C9 N4 Fe3 0.2(2) . . . . ?
C16 C15 N5 C19 -0.3(4) . . . . ?
C16 C15 N5 Fe1 177.4(2) . . . . ?
C18 C19 N5 C15 -1.3(3) . . . . ?
C20 C19 N5 C15 -179.6(2) . . . . ?
C18 C19 N5 Fe1 -179.28(18) . . . . ?
C20 C19 N5 Fe1 2.4(2) . . . . ?
C21 C20 N6 N7 -1.3(2) . . . . ?
C19 C20 N6 N7 175.55(17) . . . . ?
C21 C20 N6 Fe1 172.26(14) . . . . ?
C19 C20 N6 Fe1 -10.9(2) . . . . ?
C20 N6 N7 C22 -0.1(2) . . . . ?
Fe1 N6 N7 C22 -171.85(15) . . . . ?
C20 N6 N7 Fe4 -162.45(15) . . . . ?
Fe1 N6 N7 Fe4 25.8(3) . . . . ?
C21 C22 N7 N6 1.5(2) . . . . ?
C23 C22 N7 N6 -175.18(17) . . . . ?
C21 C22 N7 Fe4 167.74(14) . . . . ?
C23 C22 N7 Fe4 -8.9(2) . . . . ?
C26 C27 N8 C23 0.1(3) . . . . ?
C26 C27 N8 Fe4 -178.23(18) . . . . ?
C24 C23 N8 C27 0.8(3) . . . . ?
C22 C23 N8 C27 -178.85(19) . . . . ?
C24 C23 N8 Fe4 179.32(17) . . . . ?
C22 C23 N8 Fe4 -0.4(2) . . . . ?
C30 C29 N9 C33 0.1(4) . . . . ?
C30 C29 N9 Fe1 178.42(19) . . . . ?
C32 C33 N9 C29 -0.8(3) . . . . ?
C34 C33 N9 C29 -179.4(2) . . . . ?
C32 C33 N9 Fe1 -179.28(19) . . . . ?
C34 C33 N9 Fe1 2.1(3) . . . . ?
C35 C34 N10 N11 0.1(3) . . . . ?
C33 C34 N10 N11 178.70(19) . . . . ?
C35 C34 N10 Fe1 173.48(17) . . . . ?
C33 C34 N10 Fe1 -7.9(3) . . . . ?
C34 N10 N11 C36 -0.2(3) . . . . ?
Fe1 N10 N11 C36 -171.77(18) . . . . ?
C34 N10 N11 Fe5 -152.79(17) . . . . ?
Fe1 N10 N11 Fe5 35.6(3) . . . . ?
C35 C36 N11 N10 0.2(3) . . . . ?
C37 C36 N11 N10 -175.8(2) . . . . ?
C35 C36 N11 Fe5 158.79(18) . . . . ?
C37 C36 N11 Fe5 -17.2(3) . . . . ?
C40 C41 N12 C37 0.8(4) . . . . ?
C40 C41 N12 Fe5 -165.1(2) . . . . ?
C38 C37 N12 C41 -3.1(4) . . . . ?
C36 C37 N12 C41 179.8(2) . . . . ?
C38 C37 N12 Fe5 163.8(2) . . . . ?
C36 C37 N12 Fe5 -13.2(3) . . . . ?
C44 C43 N13 C47 -0.5(4) . . . . ?
C44 C43 N13 Fe2 -178.7(2) . . . . ?
C46 C47 N13 C43 1.4(3) . . . . ?
C48 C47 N13 C43 -174.8(2) . . . . ?
C46 C47 N13 Fe2 179.84(17) . . . . ?
C48 C47 N13 Fe2 3.6(2) . . . . ?
C49 C48 N14 N15 -1.1(2) . . . . ?
C47 C48 N14 N15 172.72(18) . . . . ?
C49 C48 N14 Fe2 172.29(14) . . . . ?
C47 C48 N14 Fe2 -13.9(2) . . . . ?
C48 N14 N15 C50 -0.5(2) . . . . ?
Fe2 N14 N15 C50 -171.89(16) . . . . ?
C48 N14 N15 Fe3 -161.45(16) . . . . ?
Fe2 N14 N15 Fe3 27.2(3) . . . . ?
C49 C50 N15 N14 2.0(2) . . . . ?
C51 C50 N15 N14 -172.69(17) . . . . ?
C49 C50 N15 Fe3 166.95(15) . . . . ?
C51 C50 N15 Fe3 -7.7(2) . . . . ?
C54 C55 N16 C51 -2.2(3) . . . . ?
C54 C55 N16 Fe3 177.45(18) . . . . ?
C52 C51 N16 C55 2.6(3) . . . . ?
C50 C51 N16 C55 -179.53(19) . . . . ?
C52 C51 N16 Fe3 -177.02(16) . . . . ?
C50 C51 N16 Fe3 0.8(2) . . . . ?
C58 C57 N17 C61 0.7(4) . . . . ?
C58 C57 N17 Fe2 -179.2(2) . . . . ?
C60 C61 N17 C57 -1.8(4) . . . . ?
C62 C61 N17 C57 178.2(2) . . . . ?
C60 C61 N17 Fe2 178.1(2) . . . . ?
C62 C61 N17 Fe2 -1.9(3) . . . . ?
C63 C62 N18 N19 -0.3(3) . . . . ?
C61 C62 N18 N19 179.0(2) . . . . ?
C63 C62 N18 Fe2 171.75(17) . . . . ?
C61 C62 N18 Fe2 -8.9(3) . . . . ?
C62 N18 N19 C64 0.0(3) . . . . ?
Fe2 N18 N19 C64 -170.16(18) . . . . ?
C62 N18 N19 Fe4 -152.47(18) . . . . ?
Fe2 N18 N19 Fe4 37.3(3) . . . . ?
C63 C64 N19 N18 0.3(3) . . . . ?
C65 C64 N19 N18 -175.8(2) . . . . ?
C63 C64 N19 Fe4 158.32(18) . . . . ?
C65 C64 N19 Fe4 -17.8(3) . . . . ?
C66 C65 N20 C69 -3.0(4) . . . . ?
C64 C65 N20 C69 179.4(2) . . . . ?
C66 C65 N20 Fe4 163.8(2) . . . . ?
C64 C65 N20 Fe4 -13.7(3) . . . . ?
C68 C69 N20 C65 1.3(4) . . . . ?
C68 C69 N20 Fe4 -164.5(2) . . . . ?
C72 C71 N21 C75 0.6(4) . . . . ?
C72 C71 N21 Fe2 -179.7(2) . . . . ?
C74 C75 N21 C71 -0.9(4) . . . . ?
C76 C75 N21 C71 -177.7(2) . . . . ?
C74 C75 N21 Fe2 179.34(19) . . . . ?
C76 C75 N21 Fe2 2.5(3) . . . . ?
C77 C76 N22 N23 -1.8(3) . . . . ?
C75 C76 N22 N23 174.09(18) . . . . ?
C77 C76 N22 Fe2 171.76(15) . . . . ?
C75 C76 N22 Fe2 -12.4(2) . . . . ?
C76 N22 N23 C78 0.1(2) . . . . ?
Fe2 N22 N23 C78 -171.56(16) . . . . ?
C76 N22 N23 Fe5 -160.35(17) . . . . ?
Fe2 N22 N23 Fe5 28.0(3) . . . . ?
C77 C78 N23 N22 1.5(2) . . . . ?
C79 C78 N23 N22 -175.28(18) . . . . ?
C77 C78 N23 Fe5 166.32(15) . . . . ?
C79 C78 N23 Fe5 -10.5(2) . . . . ?
C82 C83 N24 C79 0.4(4) . . . . ?
C82 C83 N24 Fe5 -176.5(2) . . . . ?
C80 C79 N24 C83 1.0(3) . . . . ?
C78 C79 N24 C83 -179.2(2) . . . . ?
C80 C79 N24 Fe5 178.21(18) . . . . ?
C78 C79 N24 Fe5 -2.0(2) . . . . ?
Fe5 O1 Fe3 N3 55.61(10) . . . . ?
Fe4 O1 Fe3 N3 -123.28(9) . . . . ?
Fe5 O1 Fe3 N15 -124.67(9) . . . . ?
Fe4 O1 Fe3 N15 56.43(9) . . . . ?
Fe5 O1 Fe3 N16 161.27(9) . . . . ?
Fe4 O1 Fe3 N16 -17.63(14) . . . . ?
Fe5 O1 Fe3 N4 -19.54(14) . . . . ?
Fe4 O1 Fe3 N4 161.57(9) . . . . ?
Fe3 O1 Fe4 N19 -123.50(9) . . . . ?
Fe5 O1 Fe4 N19 57.63(10) . . . . ?
Fe3 O1 Fe4 N7 55.89(10) . . . . ?
Fe5 O1 Fe4 N7 -122.99(10) . . . . ?
Fe3 O1 Fe4 N20 160.45(8) . . . . ?
Fe5 O1 Fe4 N20 -18.43(14) . . . . ?
Fe3 O1 Fe4 N8 -18.42(14) . . . . ?
Fe5 O1 Fe4 N8 162.70(8) . . . . ?
Fe3 O1 Fe5 N12 162.12(9) . . . . ?
Fe4 O1 Fe5 N12 -19.01(14) . . . . ?
Fe3 O1 Fe5 N23 58.99(10) . . . . ?
Fe4 O1 Fe5 N23 -122.14(10) . . . . ?
Fe3 O1 Fe5 N11 -121.53(10) . . . . ?
Fe4 O1 Fe5 N11 57.34(10) . . . . ?
Fe3 O1 Fe5 N24 -15.07(14) . . . . ?
Fe4 O1 Fe5 N24 163.80(9) . . . . ?






# 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

_chemical_name_systematic        '[Fe5O(bpp-Me)6](PF6)3'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Fe5O(bpp-Br)6](BF4)3
_database_code_depnum_ccdc_archive 'CCDC 1872482'
loop_
_audit_author_name
_audit_author_address
'Mio Kondo'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2018-10-10 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;

_audit_creation_date             2018-08-08T15:18:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C78 H48 B3 Br6 F12 Fe5 N24 O [+ solvent]'
_chemical_formula_moiety         'C78 H48 Br6 Fe5 N24 O, 3(B F4) [+ solvent]'
_chemical_formula_weight         2362.59
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.1174(5)
_cell_length_b                   19.1174(5)
_cell_length_c                   45.8919(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     14525.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19191
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      29.66
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6966

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

_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_min  0.40803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_oxdiff_exptl_absorpt_empirical_full_max 1.537
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.735

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

_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            42838
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.1306
_diffrn_reflns_theta_max         27.4770
_diffrn_reflns_theta_full        27.4248
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0278852000
_diffrn_orient_matrix_UB_12      -0.0132340000
_diffrn_orient_matrix_UB_13      -0.0030854000
_diffrn_orient_matrix_UB_21      -0.0068365667
_diffrn_orient_matrix_UB_22      0.0011836667
_diffrn_orient_matrix_UB_23      -0.0151424333
_diffrn_orient_matrix_UB_31      0.0317955000
_diffrn_orient_matrix_UB_32      0.0407230000
_diffrn_orient_matrix_UB_33      -0.0005441000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50   17.60    --   -7.64 100.00-138.00   50
  2  ω     -8.00  85.00   0.50   17.60    --   11.86  57.00 -60.00  186
  3  ω     44.00  70.00   0.50   17.60    --   -7.64  37.00-180.00   52
  4  ω      0.00  26.00   0.50   17.60    --   -7.64  37.00-180.00   52
  5  ω    -28.00  -2.00   0.50   17.60    --   -7.64 -37.00-180.00   52
  6  ω    -14.00  31.00   0.50   17.60    --   -7.64 -99.00 -60.00   90
  7  ω    -11.00  15.00   0.50   17.60    --   -7.64-100.00 115.00   52
  8  ω     -7.00  50.00   0.50   17.60    --   11.86-100.00 115.00  114
;
_diffrn_measurement_method       'ω scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             7373
_reflns_number_gt                5833
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+100.1230P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7373
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.71
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
B B 0.0013 0.0007 '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_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 -0.0138(3) 0.1026(3) 0.06976(9) 0.0485(10) Uani 1 1 d . . . . .
H1 H -0.0619 0.0552 0.064 0.058 Uiso 1 1 calc R U . . .
C2 C 0.0095(3) 0.1731(3) 0.05452(9) 0.0538(11) Uani 1 1 d . . . . .
H2 H -0.0217 0.174 0.0386 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0790(3) 0.2422(3) 0.06286(10) 0.0562(11) Uani 1 1 d . . . . .
H3 H 0.0958 0.2917 0.0529 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1242(3) 0.2387(3) 0.08596(9) 0.0491(10) Uani 1 1 d . . . . .
H4 H 0.1728 0.2855 0.0918 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0973(2) 0.1658(2) 0.10037(8) 0.0418(8) Uani 1 1 d . . . . .
C6 C 0.1369(2) 0.1533(2) 0.12538(8) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.2063(2) 0.2002(2) 0.14182(9) 0.0396(8) Uani 1 1 d . . . . .
C8 C 0.2024(2) 0.1510(2) 0.16478(8) 0.0378(8) Uani 1 1 d . . . . .
C9 C 0.2506(2) 0.1634(2) 0.19091(8) 0.0389(8) Uani 1 1 d . . . . .
C10 C 0.3271(2) 0.2290(3) 0.19553(9) 0.0469(9) Uani 1 1 d . . . . .
H10 H 0.3512 0.2712 0.1816 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3677(3) 0.2319(3) 0.22088(10) 0.0541(11) Uani 1 1 d . . . . .
H11 H 0.4206 0.276 0.2242 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3323(3) 0.1716(3) 0.24121(10) 0.0520(10) Uani 1 1 d . . . . .
H12 H 0.3595 0.1733 0.2587 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2558(3) 0.1083(3) 0.23543(9) 0.0465(9) Uani 1 1 d . . . . .
H13 H 0.2308 0.0661 0.2494 0.056 Uiso 1 1 calc R U . . .
C14 C -0.1038(7) -0.1119(7) 0.33050(15) 0.150(4) Uani 1 1 d . . . . .
H14 H -0.1153 -0.0706 0.3359 0.179 Uiso 1 1 calc R U . . .
C15 C -0.1372(9) -0.1823(11) 0.3471(2) 0.181(6) Uani 1 1 d . . . . .
H15 H -0.1721 -0.1897 0.363 0.217 Uiso 1 1 calc R U . . .
C16 C -0.1191(9) -0.2392(9) 0.3402(2) 0.168(6) Uani 1 1 d . . . . .
H16 H -0.1396 -0.2863 0.352 0.201 Uiso 1 1 calc R U . . .
C17 C -0.0712(5) -0.2317(6) 0.31641(15) 0.121(3) Uani 1 1 d . . . . .
H17 H -0.0596 -0.2728 0.3112 0.146 Uiso 1 1 calc R U . . .
C18 C -0.0410(5) -0.1593(6) 0.30048(13) 0.103(3) Uani 1 1 d . . . . .
C19 C 0.0118(4) -0.1408(4) 0.27524(11) 0.0742(17) Uani 1 1 d . . . . .
C20 C 0.0460(4) -0.1785(3) 0.25967(12) 0.0715(16) Uani 1 1 d . . . . .
C21 C 0.0860(3) -0.1269(3) 0.23651(10) 0.0573(12) Uani 1 1 d . . . . .
C22 C 0.1292(3) -0.1312(3) 0.21077(11) 0.0540(11) Uani 1 1 d . . . . .
C23 C 0.1608(4) -0.1823(3) 0.20706(15) 0.0748(17) Uani 1 1 d . . . . .
H23 H 0.1552 -0.2188 0.2221 0.09 Uiso 1 1 calc R U . . .
C24 C 0.1997(4) -0.1799(4) 0.18184(17) 0.0805(18) Uani 1 1 d . . . . .
H24 H 0.2214 -0.2147 0.1793 0.097 Uiso 1 1 calc R U . . .
C25 C 0.2072(3) -0.1274(3) 0.16043(14) 0.0677(14) Uani 1 1 d . . . . .
H25 H 0.2342 -0.1249 0.1428 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1750(3) -0.0779(3) 0.16478(11) 0.0517(10) Uani 1 1 d . . . . .
H26 H 0.1799 -0.0417 0.1497 0.062 Uiso 1 1 calc R U . . .
N1 N 0.0284(2) 0.0979(2) 0.09243(6) 0.0406(7) Uani 1 1 d . . . . .
N2 N 0.09453(19) 0.07925(19) 0.13787(7) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.1347(2) 0.07766(19) 0.16180(7) 0.0383(7) Uani 1 1 d . . . . .
N4 N 0.2153(2) 0.1037(2) 0.21107(7) 0.0409(7) Uani 1 1 d . . . . .
N5 N -0.0572(4) -0.0995(5) 0.30763(10) 0.108(2) Uani 1 1 d . . . . .
N6 N 0.0306(3) -0.0694(3) 0.26225(8) 0.0640(11) Uani 1 1 d . . . . .
N7 N 0.0759(2) -0.0614(2) 0.23858(8) 0.0540(9) Uani 1 1 d . . . . .
N8 N 0.1371(2) -0.0787(2) 0.18937(8) 0.0463(8) Uani 1 1 d . . . . .
O1 O 0 0 0.20052(10) 0.0464(11) Uani 1 3 d S T P . .
F1 F 0.2887(10) 0.4911(11) 0.1129(6) 0.509(16) Uani 1 1 d . . . . .
F2 F 0.2671(12) 0.5615(8) 0.0824(3) 0.354(9) Uani 1 1 d . . . . .
F3 F 0.1816(9) 0.5009(10) 0.1224(4) 0.345(7) Uani 1 1 d . . . . .
F4 F 0.1782(6) 0.4289(5) 0.08776(18) 0.204(4) Uani 1 1 d . . . . .
Fe1 Fe 0 0 0.11626(2) 0.0373(2) Uani 1 3 d S T P . .
Fe2 Fe 0 0 0.28339(3) 0.0824(5) Uani 1 3 d S T P . .
Fe3 Fe 0.10095(3) 0.00621(3) 0.20003(2) 0.03925(15) Uani 1 1 d . . . . .
Br1 Br 0.28754(2) 0.30569(3) 0.13355(2) 0.04927(13) Uani 1 1 d . . . . .
Br2 Br 0.04083(5) -0.27689(4) 0.26750(2) 0.0996(3) Uani 1 1 d . . . . .
B1 B 0.2271(9) 0.4926(8) 0.0956(3) 0.126(4) Uani 1 1 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
C1 N1 1.348(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.95 . ?
C2 C3 1.379(7) . ?
C2 H2 0.95 . ?
C3 C4 1.391(6) . ?
C3 H3 0.95 . ?
C4 C5 1.389(6) . ?
C4 H4 0.95 . ?
C5 N1 1.358(5) . ?
C5 C6 1.458(5) . ?
C6 N2 1.357(5) . ?
C6 C7 1.394(6) . ?
C7 C8 1.390(5) . ?
C7 Br1 1.868(4) . ?
C8 N3 1.358(5) . ?
C8 C9 1.459(5) . ?
C9 N4 1.358(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.385(6) . ?
C10 H10 0.95 . ?
C11 C12 1.370(7) . ?
C11 H11 0.95 . ?
C12 C13 1.380(6) . ?
C12 H12 0.95 . ?
C13 N4 1.338(5) . ?
C13 H13 0.95 . ?
C14 N5 1.320(10) . ?
C14 C15 1.394(16) . ?
C14 H14 0.95 . ?
C15 C16 1.334(18) . ?
C15 H15 0.95 . ?
C16 C17 1.386(15) . ?
C16 H16 0.95 . ?
C17 C18 1.408(10) . ?
C17 H17 0.95 . ?
C18 N5 1.365(11) . ?
C18 C19 1.458(10) . ?
C19 N6 1.364(7) . ?
C19 C20 1.388(9) . ?
C20 C21 1.391(7) . ?
C20 Br2 1.869(6) . ?
C21 N7 1.364(6) . ?
C21 C22 1.467(7) . ?
C22 N8 1.358(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.364(9) . ?
C23 H23 0.95 . ?
C24 C25 1.360(9) . ?
C24 H24 0.95 . ?
C25 C26 1.377(7) . ?
C25 H25 0.95 . ?
C26 N8 1.337(6) . ?
C26 H26 0.95 . ?
N1 Fe1 1.994(3) . ?
N2 N3 1.349(4) . ?
N2 Fe1 1.951(3) . ?
N3 Fe3 2.116(3) . ?
N4 Fe3 2.106(3) . ?
N5 Fe2 1.993(7) . ?
N6 N7 1.349(6) . ?
N6 Fe2 1.955(5) . ?
N7 Fe3 2.100(4) . ?
N8 Fe3 2.116(4) . ?
O1 Fe3 1.8734(6) 3 ?
O1 Fe3 1.8734(6) 2 ?
O1 Fe3 1.8734(6) . ?
F1 B1 1.43(2) . ?
F2 B1 1.297(15) . ?
F3 B1 1.558(19) . ?
F4 B1 1.161(12) . ?
Fe1 N2 1.951(3) 3 ?
Fe1 N2 1.951(3) 2 ?
Fe1 N1 1.994(3) 3 ?
Fe1 N1 1.994(3) 2 ?
Fe2 N6 1.954(5) 3 ?
Fe2 N6 1.954(5) 2 ?
Fe2 N5 1.993(7) 2 ?
Fe2 N5 1.993(7) 3 ?

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 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 112.9(3) . . ?
C4 C5 C6 125.2(4) . . ?
N2 C6 C7 108.8(3) . . ?
N2 C6 C5 114.5(3) . . ?
C7 C6 C5 136.5(4) . . ?
C8 C7 C6 105.2(3) . . ?
C8 C7 Br1 128.3(3) . . ?
C6 C7 Br1 126.5(3) . . ?
N3 C8 C7 108.9(3) . . ?
N3 C8 C9 116.7(3) . . ?
C7 C8 C9 134.2(4) . . ?
N4 C9 C10 120.9(4) . . ?
N4 C9 C8 114.5(3) . . ?
C10 C9 C8 124.6(4) . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 H12 121 . . ?
C13 C12 H12 121 . . ?
N4 C13 C12 122.9(4) . . ?
N4 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N5 C14 C15 123.3(12) . . ?
N5 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 118.6(12) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.9(11) . . ?
C15 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
C16 C17 C18 115.9(11) . . ?
C16 C17 H17 122 . . ?
C18 C17 H17 122 . . ?
N5 C18 C17 122.9(8) . . ?
N5 C18 C19 114.0(6) . . ?
C17 C18 C19 123.0(9) . . ?
N6 C19 C20 109.7(5) . . ?
N6 C19 C18 113.2(7) . . ?
C20 C19 C18 137.0(6) . . ?
C19 C20 C21 105.1(5) . . ?
C19 C20 Br2 128.4(4) . . ?
C21 C20 Br2 126.5(5) . . ?
N7 C21 C20 108.5(5) . . ?
N7 C21 C22 116.8(4) . . ?
C20 C21 C22 134.5(5) . . ?
N8 C22 C23 120.2(5) . . ?
N8 C22 C21 113.5(4) . . ?
C23 C22 C21 126.3(5) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N8 C26 C25 122.7(5) . . ?
N8 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Fe1 126.5(3) . . ?
C5 N1 Fe1 115.4(3) . . ?
N3 N2 C6 108.5(3) . . ?
N3 N2 Fe1 135.5(3) . . ?
C6 N2 Fe1 115.7(2) . . ?
N2 N3 C8 108.5(3) . . ?
N2 N3 Fe3 134.1(3) . . ?
C8 N3 Fe3 114.1(2) . . ?
C13 N4 C9 119.1(4) . . ?
C13 N4 Fe3 124.7(3) . . ?
C9 N4 Fe3 116.1(3) . . ?
C14 N5 C18 117.2(8) . . ?
C14 N5 Fe2 127.8(8) . . ?
C18 N5 Fe2 114.8(5) . . ?
N7 N6 C19 107.4(5) . . ?
N7 N6 Fe2 135.7(3) . . ?
C19 N6 Fe2 116.4(4) . . ?
N6 N7 C21 109.2(4) . . ?
N6 N7 Fe3 133.2(3) . . ?
C21 N7 Fe3 114.4(3) . . ?
C26 N8 C22 118.6(4) . . ?
C26 N8 Fe3 124.7(3) . . ?
C22 N8 Fe3 116.2(3) . . ?
Fe3 O1 Fe3 119.985(7) 3 2 ?
Fe3 O1 Fe3 119.985(7) 3 . ?
Fe3 O1 Fe3 119.986(7) 2 . ?
N2 Fe1 N2 96.45(12) 3 2 ?
N2 Fe1 N2 96.45(12) 3 . ?
N2 Fe1 N2 96.45(12) 2 . ?
N2 Fe1 N1 172.90(13) 3 . ?
N2 Fe1 N1 90.34(13) 2 . ?
N2 Fe1 N1 80.68(13) . . ?
N2 Fe1 N1 80.69(13) 3 3 ?
N2 Fe1 N1 172.90(13) 2 3 ?
N2 Fe1 N1 90.35(13) . 3 ?
N1 Fe1 N1 92.79(13) . 3 ?
N2 Fe1 N1 90.35(13) 3 2 ?
N2 Fe1 N1 80.68(13) 2 2 ?
N2 Fe1 N1 172.90(13) . 2 ?
N1 Fe1 N1 92.79(13) . 2 ?
N1 Fe1 N1 92.79(13) 3 2 ?
N6 Fe2 N6 97.50(14) 3 2 ?
N6 Fe2 N6 97.49(14) 3 . ?
N6 Fe2 N6 97.49(14) 2 . ?
N6 Fe2 N5 90.2(2) 3 . ?
N6 Fe2 N5 172.2(2) 2 . ?
N6 Fe2 N5 80.6(3) . . ?
N6 Fe2 N5 172.2(2) 3 2 ?
N6 Fe2 N5 80.6(3) 2 2 ?
N6 Fe2 N5 90.2(2) . 2 ?
N5 Fe2 N5 91.9(3) . 2 ?
N6 Fe2 N5 80.6(3) 3 3 ?
N6 Fe2 N5 90.2(2) 2 3 ?
N6 Fe2 N5 172.2(2) . 3 ?
N5 Fe2 N5 91.9(3) . 3 ?
N5 Fe2 N5 91.9(3) 2 3 ?
O1 Fe3 N7 92.27(16) . . ?
O1 Fe3 N4 129.30(10) . . ?
N7 Fe3 N4 99.13(14) . . ?
O1 Fe3 N3 91.30(14) . . ?
N7 Fe3 N3 176.11(14) . . ?
N4 Fe3 N3 77.38(13) . . ?
O1 Fe3 N8 132.52(11) . . ?
N7 Fe3 N8 77.56(15) . . ?
N4 Fe3 N8 98.17(13) . . ?
N3 Fe3 N8 101.10(13) . . ?
F4 B1 F2 132.6(16) . . ?
F4 B1 F1 113.0(15) . . ?
F2 B1 F1 101.9(14) . . ?
F4 B1 F3 98.9(12) . . ?
F2 B1 F3 109.9(14) . . ?
F1 B1 F3 94.2(15) . . ?

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
N1 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
N1 C5 C6 N2 -5.9(5) . . . . ?
C4 C5 C6 N2 172.7(4) . . . . ?
N1 C5 C6 C7 179.8(4) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
N2 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 173.6(4) . . . . ?
N2 C6 C7 Br1 177.6(3) . . . . ?
C5 C6 C7 Br1 -7.9(7) . . . . ?
C6 C7 C8 N3 1.2(4) . . . . ?
Br1 C7 C8 N3 -177.2(3) . . . . ?
C6 C7 C8 C9 -174.0(4) . . . . ?
Br1 C7 C8 C9 7.6(7) . . . . ?
N3 C8 C9 N4 -9.1(5) . . . . ?
C7 C8 C9 N4 165.8(4) . . . . ?
N3 C8 C9 C10 169.8(4) . . . . ?
C7 C8 C9 C10 -15.3(7) . . . . ?
N4 C9 C10 C11 1.4(6) . . . . ?
C8 C9 C10 C11 -177.5(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 N4 -0.2(7) . . . . ?
N5 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 N5 -0.1(13) . . . . ?
C16 C17 C18 C19 178.6(9) . . . . ?
N5 C18 C19 N6 -4.3(8) . . . . ?
C17 C18 C19 N6 176.9(6) . . . . ?
N5 C18 C19 C20 179.4(7) . . . . ?
C17 C18 C19 C20 0.7(12) . . . . ?
N6 C19 C20 C21 -0.4(6) . . . . ?
C18 C19 C20 C21 176.0(7) . . . . ?
N6 C19 C20 Br2 179.5(4) . . . . ?
C18 C19 C20 Br2 -4.2(10) . . . . ?
C19 C20 C21 N7 0.3(5) . . . . ?
Br2 C20 C21 N7 -179.6(3) . . . . ?
C19 C20 C21 C22 -174.6(5) . . . . ?
Br2 C20 C21 C22 5.5(8) . . . . ?
N7 C21 C22 N8 -14.1(6) . . . . ?
C20 C21 C22 N8 160.5(5) . . . . ?
N7 C21 C22 C23 165.8(5) . . . . ?
C20 C21 C22 C23 -19.7(8) . . . . ?
N8 C22 C23 C24 -0.2(8) . . . . ?
C21 C22 C23 C24 180.0(5) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 N8 0.6(7) . . . . ?
C2 C1 N1 C5 -0.4(6) . . . . ?
C2 C1 N1 Fe1 179.3(3) . . . . ?
C4 C5 N1 C1 0.4(6) . . . . ?
C6 C5 N1 C1 179.1(3) . . . . ?
C4 C5 N1 Fe1 -179.3(3) . . . . ?
C6 C5 N1 Fe1 -0.6(4) . . . . ?
C7 C6 N2 N3 0.2(4) . . . . ?
C5 C6 N2 N3 -175.6(3) . . . . ?
C7 C6 N2 Fe1 -174.3(2) . . . . ?
C5 C6 N2 Fe1 9.9(4) . . . . ?
C6 N2 N3 C8 0.6(4) . . . . ?
Fe1 N2 N3 C8 173.5(3) . . . . ?
C6 N2 N3 Fe3 158.3(3) . . . . ?
Fe1 N2 N3 Fe3 -28.8(5) . . . . ?
C7 C8 N3 N2 -1.1(4) . . . . ?
C9 C8 N3 N2 175.0(3) . . . . ?
C7 C8 N3 Fe3 -163.8(2) . . . . ?
C9 C8 N3 Fe3 12.4(4) . . . . ?
C12 C13 N4 C9 0.5(6) . . . . ?
C12 C13 N4 Fe3 176.9(3) . . . . ?
C10 C9 N4 C13 -1.0(6) . . . . ?
C8 C9 N4 C13 177.9(3) . . . . ?
C10 C9 N4 Fe3 -177.7(3) . . . . ?
C8 C9 N4 Fe3 1.2(4) . . . . ?
C15 C14 N5 C18 -0.6(16) . . . . ?
C15 C14 N5 Fe2 -175.9(10) . . . . ?
C17 C18 N5 C14 -0.5(12) . . . . ?
C19 C18 N5 C14 -179.2(7) . . . . ?
C17 C18 N5 Fe2 175.5(6) . . . . ?
C19 C18 N5 Fe2 -3.3(8) . . . . ?
C20 C19 N6 N7 0.3(6) . . . . ?
C18 C19 N6 N7 -176.9(5) . . . . ?
C20 C19 N6 Fe2 -172.5(3) . . . . ?
C18 C19 N6 Fe2 10.2(6) . . . . ?
C19 N6 N7 C21 -0.2(5) . . . . ?
Fe2 N6 N7 C21 170.6(4) . . . . ?
C19 N6 N7 Fe3 158.0(4) . . . . ?
Fe2 N6 N7 Fe3 -31.2(7) . . . . ?
C20 C21 N7 N6 -0.1(5) . . . . ?
C22 C21 N7 N6 175.8(4) . . . . ?
C20 C21 N7 Fe3 -162.7(3) . . . . ?
C22 C21 N7 Fe3 13.2(5) . . . . ?
C25 C26 N8 C22 -0.9(6) . . . . ?
C25 C26 N8 Fe3 170.9(3) . . . . ?
C23 C22 N8 C26 0.6(6) . . . . ?
C21 C22 N8 C26 -179.5(4) . . . . ?
C23 C22 N8 Fe3 -171.8(3) . . . . ?
C21 C22 N8 Fe3 8.0(5) . . . . ?
Fe3 O1 Fe3 N7 -58.7(3) 3 . . . ?
Fe3 O1 Fe3 N7 123.7(3) 2 . . . ?
Fe3 O1 Fe3 N4 -162.49(17) 3 . . . ?
Fe3 O1 Fe3 N4 19.9(4) 2 . . . ?
Fe3 O1 Fe3 N3 122.8(3) 3 . . . ?
Fe3 O1 Fe3 N3 -54.8(3) 2 . . . ?
Fe3 O1 Fe3 N8 16.4(4) 3 . . . ?
Fe3 O1 Fe3 N8 -161.18(18) 2 . . . ?



# 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

_chemical_name_systematic        '[Fe5O(bpp-Br)6](BF4)3'
