# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_dichloride
_database_code_depnum_ccdc_archive 'CCDC 1433174'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H43 Cl6 Fe3 N P2'
_chemical_formula_weight         1076.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   9.1961(5)
_cell_length_b                   18.5027(10)
_cell_length_c                   14.0562(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.081(2)
_cell_angle_gamma                90
_cell_volume                     2378.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9496
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       rod
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.645
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44762
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         30.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13983
_reflns_number_gt                12641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+0.4380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13983
_refine_ls_number_parameters     555
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1 Cl 0.42566(7) 0.57776(4) -0.03425(5) 0.01481(14) Uani 1 1 d . . . . .
Cl2 Cl 0.60456(8) 0.69308(4) 0.17775(6) 0.01915(15) Uani 1 1 d . . . . .
Fe1 Fe 0.40647(4) 0.63908(2) 0.10157(3) 0.01024(8) Uani 1 1 d . . . . .
Fe2 Fe 0.20315(5) 0.75204(2) 0.33072(3) 0.01212(9) Uani 1 1 d . . . . .
Fe3 Fe 0.43191(4) 0.34253(2) 0.20222(3) 0.00996(8) Uani 1 1 d . . . . .
P1 P 0.19557(8) 0.71656(4) 0.08561(5) 0.00892(13) Uani 1 1 d . . . . .
P2 P 0.20427(8) 0.40295(4) 0.35922(5) 0.01176(14) Uani 1 1 d . . . . .
N1 N 0.3306(2) 0.57575(13) 0.20955(17) 0.0101(4) Uani 1 1 d . . . . .
C1A C 0.2459(3) 0.59484(15) 0.2726(2) 0.0112(5) Uani 1 1 d . . . . .
H1A H 0.2488 0.5657 0.3284 0.013 Uiso 1 1 calc R U . . .
C1B C 0.4172(3) 0.50878(15) 0.2332(2) 0.0120(5) Uani 1 1 d . . . . .
H1BA H 0.4337 0.5034 0.3035 0.014 Uiso 1 1 calc R U . . .
H1BB H 0.5139 0.5136 0.2088 0.014 Uiso 1 1 calc R U . . .
C2A C 0.1471(3) 0.65569(15) 0.2677(2) 0.0108(5) Uani 1 1 d . . . . .
C2B C 0.3425(3) 0.44217(14) 0.1910(2) 0.0099(5) Uani 1 1 d . . . . .
C3A C 0.1234(3) 0.71420(15) 0.1989(2) 0.0106(5) Uani 1 1 d . . . . .
C3B C 0.2483(3) 0.39363(14) 0.2371(2) 0.0099(5) Uani 1 1 d . . . . .
C4A C 0.0209(3) 0.76283(16) 0.2350(2) 0.0146(6) Uani 1 1 d . . . . .
H4A H -0.0147 0.8063 0.2049 0.017 Uiso 1 1 calc R U . . .
C4B C 0.2098(3) 0.33583(16) 0.1706(2) 0.0131(5) Uani 1 1 d . . . . .
H4B H 0.1487 0.2959 0.1814 0.016 Uiso 1 1 calc R U . . .
C5A C -0.0189(3) 0.73546(16) 0.3229(2) 0.0171(6) Uani 1 1 d . . . . .
H5A H -0.0857 0.7573 0.3612 0.021 Uiso 1 1 calc R U . . .
C5B C 0.2785(3) 0.34850(16) 0.0860(2) 0.0129(5) Uani 1 1 d . . . . .
H5B H 0.2726 0.3182 0.0312 0.015 Uiso 1 1 calc R U . . .
C6A C 0.0576(3) 0.67036(16) 0.3436(2) 0.0147(6) Uani 1 1 d . . . . .
H6A H 0.0512 0.6410 0.3985 0.018 Uiso 1 1 calc R U . . .
C6B C 0.3575(3) 0.41451(15) 0.0979(2) 0.0115(5) Uani 1 1 d . . . . .
H6B H 0.4113 0.4365 0.0516 0.014 Uiso 1 1 calc R U . . .
C7A C 0.3952(4) 0.80905(19) 0.3248(2) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.4440 0.8178 0.2696 0.029 Uiso 1 1 calc R U . . .
C7B C 0.6366(3) 0.35468(16) 0.2725(2) 0.0170(6) Uani 1 1 d . . . . .
H7B H 0.6819 0.3990 0.2928 0.020 Uiso 1 1 calc R U . . .
C8A C 0.2847(4) 0.85365(18) 0.3592(3) 0.0307(8) Uani 1 1 d . . . . .
H8A H 0.2466 0.8972 0.3307 0.037 Uiso 1 1 calc R U . . .
C8B C 0.5487(4) 0.31117(19) 0.3261(2) 0.0222(7) Uani 1 1 d . . . . .
H8B H 0.5240 0.3216 0.3886 0.027 Uiso 1 1 calc R U . . .
C9A C 0.2424(4) 0.8214(2) 0.4429(3) 0.0285(8) Uani 1 1 d . . . . .
H9A H 0.1713 0.8399 0.4808 0.034 Uiso 1 1 calc R U . . .
C9B C 0.5042(4) 0.25014(19) 0.2716(3) 0.0284(8) Uani 1 1 d . . . . .
H9B H 0.4451 0.2118 0.2909 0.034 Uiso 1 1 calc R U . . .
C10A C 0.3234(4) 0.7570(2) 0.4609(2) 0.0239(7) Uani 1 1 d . . . . .
H10A H 0.3158 0.7245 0.5125 0.029 Uiso 1 1 calc R U . . .
C10B C 0.5626(4) 0.2556(2) 0.1833(3) 0.0310(9) Uani 1 1 d . . . . .
H10B H 0.5492 0.2217 0.1324 0.037 Uiso 1 1 calc R U . . .
C11A C 0.4183(4) 0.74967(19) 0.3878(2) 0.0218(7) Uani 1 1 d . . . . .
H11A H 0.4858 0.7114 0.3824 0.026 Uiso 1 1 calc R U . . .
C11B C 0.6450(3) 0.3205(2) 0.1833(2) 0.0233(7) Uani 1 1 d . . . . .
H11B H 0.6964 0.3377 0.1326 0.028 Uiso 1 1 calc R U . . .
C12A C 0.2046(3) 0.81226(15) 0.0586(2) 0.0116(5) Uani 1 1 d . . . . .
C12B C 0.1323(3) 0.31270(16) 0.3824(2) 0.0132(6) Uani 1 1 d . . . . .
C13A C 0.3376(3) 0.84826(17) 0.0773(2) 0.0149(6) Uani 1 1 d . . . . .
H13A H 0.4230 0.8222 0.1007 0.018 Uiso 1 1 calc R U . . .
C13B C 0.2203(4) 0.26553(17) 0.4399(2) 0.0186(6) Uani 1 1 d . . . . .
H13B H 0.3142 0.2807 0.4671 0.022 Uiso 1 1 calc R U . . .
C14A C 0.3451(4) 0.92228(17) 0.0618(2) 0.0207(7) Uani 1 1 d . . . . .
H14A H 0.4350 0.9471 0.0766 0.025 Uiso 1 1 calc R U . . .
C14B C 0.1716(4) 0.19613(18) 0.4577(2) 0.0241(7) Uani 1 1 d . . . . .
H14B H 0.2328 0.1640 0.4964 0.029 Uiso 1 1 calc R U . . .
C15A C 0.2215(4) 0.95988(17) 0.0247(2) 0.0232(7) Uani 1 1 d . . . . .
H15A H 0.2275 1.0103 0.0132 0.028 Uiso 1 1 calc R U . . .
C15B C 0.0337(4) 0.17375(17) 0.4190(2) 0.0225(7) Uani 1 1 d . . . . .
H15B H 0.0010 0.1261 0.4305 0.027 Uiso 1 1 calc R U . . .
C16A C 0.0899(4) 0.92436(17) 0.0044(2) 0.0218(7) Uani 1 1 d . . . . .
H16A H 0.0055 0.9504 -0.0211 0.026 Uiso 1 1 calc R U . . .
C16B C -0.0563(4) 0.22139(18) 0.3635(2) 0.0201(7) Uani 1 1 d . . . . .
H16B H -0.1519 0.2068 0.3386 0.024 Uiso 1 1 calc R U . . .
C17A C 0.0807(3) 0.85059(16) 0.0211(2) 0.0157(6) Uani 1 1 d . . . . .
H17A H -0.0099 0.8262 0.0071 0.019 Uiso 1 1 calc R U . . .
C17B C -0.0068(3) 0.29010(16) 0.3443(2) 0.0158(6) Uani 1 1 d . . . . .
H17B H -0.0679 0.3220 0.3051 0.019 Uiso 1 1 calc R U . . .
C18A C 0.0461(3) 0.68329(15) 0.0018(2) 0.0106(5) Uani 1 1 d . . . . .
C18B C 0.0329(3) 0.45550(15) 0.3452(2) 0.0127(6) Uani 1 1 d . . . . .
C19A C 0.0748(3) 0.66380(17) -0.0894(2) 0.0161(6) Uani 1 1 d . . . . .
H19A H 0.1719 0.6667 -0.1063 0.019 Uiso 1 1 calc R U . . .
C19B C -0.0323(3) 0.47043(16) 0.4289(2) 0.0167(6) Uani 1 1 d . . . . .
H19B H 0.0085 0.4508 0.4882 0.020 Uiso 1 1 calc R U . . .
C20A C -0.0367(3) 0.64010(18) -0.1563(2) 0.0204(6) Uani 1 1 d . . . . .
H20A H -0.0155 0.6263 -0.2185 0.025 Uiso 1 1 calc R U . . .
C20B C -0.1563(3) 0.51383(17) 0.4255(2) 0.0197(7) Uani 1 1 d . . . . .
H20B H -0.2011 0.5227 0.4823 0.024 Uiso 1 1 calc R U . . .
C21A C -0.1792(3) 0.63661(18) -0.1325(2) 0.0193(6) Uani 1 1 d . . . . .
H21A H -0.2558 0.6210 -0.1785 0.023 Uiso 1 1 calc R U . . .
C21B C -0.2145(3) 0.54406(17) 0.3397(2) 0.0196(7) Uani 1 1 d . . . . .
H21B H -0.2977 0.5747 0.3379 0.024 Uiso 1 1 calc R U . . .
C22A C -0.2092(3) 0.65589(16) -0.0420(2) 0.0182(6) Uani 1 1 d . . . . .
H22A H -0.3068 0.6536 -0.0258 0.022 Uiso 1 1 calc R U . . .
C22B C -0.1515(3) 0.52959(17) 0.2567(2) 0.0190(6) Uani 1 1 d . . . . .
H22B H -0.1917 0.5501 0.1977 0.023 Uiso 1 1 calc R U . . .
C23A C -0.0978(3) 0.67872(15) 0.0258(2) 0.0140(6) Uani 1 1 d . . . . .
H23A H -0.1191 0.6912 0.0884 0.017 Uiso 1 1 calc R U . . .
C23B C -0.0286(3) 0.48483(16) 0.2595(2) 0.0152(6) Uani 1 1 d . . . . .
H23B H 0.0132 0.4744 0.2020 0.018 Uiso 1 1 calc R U . . .
C24 C 0.1741(5) 0.4707(2) 0.8090(3) 0.0358(9) Uani 1 1 d . . . . .
H24B H 0.2416 0.5118 0.8236 0.043 Uiso 1 1 calc R U . . .
H24A H 0.1013 0.4712 0.8561 0.043 Uiso 1 1 calc R U . . .
Cl3 Cl 0.08352(16) 0.48137(7) 0.69315(9) 0.0607(4) Uani 1 1 d . . . . .
Cl4 Cl 0.27317(10) 0.38946(6) 0.81968(8) 0.0397(2) Uani 1 1 d . . . . .
C25 C 0.4546(5) 0.4978(2) 0.5877(3) 0.0412(10) Uani 1 1 d . . . . .
H25A H 0.3542 0.4781 0.5862 0.049 Uiso 0.845(4) 1 calc R U P A 1
H25B H 0.5178 0.4595 0.5652 0.049 Uiso 0.845(4) 1 calc R U P A 1
H25C H 0.3957 0.4695 0.6295 0.049 Uiso 0.155(4) 1 calc R U P A 2
H25D H 0.4872 0.4654 0.5381 0.049 Uiso 0.155(4) 1 calc R U P A 2
Cl5A Cl 0.51813(18) 0.52101(8) 0.70514(9) 0.0506(5) Uani 0.845(4) 1 d . . P A 1
Cl6A Cl 0.4531(3) 0.57240(8) 0.50992(11) 0.0528(5) Uani 0.845(4) 1 d . . P A 1
Cl5B Cl 0.3509(16) 0.5717(5) 0.5342(7) 0.062(4) Uani 0.155(4) 1 d . . P A 2
Cl6B Cl 0.604(2) 0.5379(11) 0.6545(16) 0.151(8) Uiso 0.155(4) 1 d . . P A 2


_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
Cl1 Fe1 2.2437(8) . ?
Cl2 Fe1 2.2473(8) . ?
Fe1 N1 2.095(2) . ?
Fe1 P1 2.4031(8) . ?
Fe2 C2A 2.033(3) . ?
Fe2 C9A 2.035(3) . ?
Fe2 C10A 2.038(3) . ?
Fe2 C6A 2.040(3) . ?
Fe2 C3A 2.043(3) . ?
Fe2 C4A 2.045(3) . ?
Fe2 C8A 2.048(3) . ?
Fe2 C11A 2.055(3) . ?
Fe2 C5A 2.056(3) . ?
Fe2 C7A 2.066(3) . ?
Fe3 C2B 2.018(3) . ?
Fe3 C8B 2.031(3) . ?
Fe3 C3B 2.040(3) . ?
Fe3 C10B 2.042(3) . ?
Fe3 C7B 2.044(3) . ?
Fe3 C9B 2.044(3) . ?
Fe3 C6B 2.045(3) . ?
Fe3 C5B 2.045(3) . ?
Fe3 C11B 2.047(3) . ?
Fe3 C4B 2.048(3) . ?
P1 C3A 1.789(3) . ?
P1 C12A 1.815(3) . ?
P1 C18A 1.821(3) . ?
P2 C3B 1.813(3) . ?
P2 C12B 1.838(3) . ?
P2 C18B 1.844(3) . ?
N1 C1A 1.289(4) . ?
N1 C1B 1.491(3) . ?
C1A C2A 1.444(4) . ?
C1A H1A 0.9500 . ?
C1B C2B 1.502(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2A C6A 1.441(4) . ?
C2A C3A 1.452(4) . ?
C2B C6B 1.426(4) . ?
C2B C3B 1.448(4) . ?
C3A C4A 1.435(4) . ?
C3B C4B 1.440(4) . ?
C4A C5A 1.418(4) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.424(4) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.410(4) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.422(4) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C7A C11A 1.414(5) . ?
C7A C8A 1.433(5) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.413(5) . ?
C7B C11B 1.415(5) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.410(5) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.401(5) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.414(5) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.407(6) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.423(5) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.419(5) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C12A C13A 1.393(4) . ?
C12A C17A 1.397(4) . ?
C12B C13B 1.390(4) . ?
C12B C17B 1.397(4) . ?
C13A C14A 1.390(4) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.391(5) . ?
C13B H13B 0.9500 . ?
C14A C15A 1.386(5) . ?
C14A H14A 0.9500 . ?
C14B C15B 1.389(5) . ?
C14B H14B 0.9500 . ?
C15A C16A 1.381(5) . ?
C15A H15A 0.9500 . ?
C15B C16B 1.391(5) . ?
C15B H15B 0.9500 . ?
C16A C17A 1.389(4) . ?
C16A H16A 0.9500 . ?
C16B C17B 1.386(4) . ?
C16B H16B 0.9500 . ?
C17A H17A 0.9500 . ?
C17B H17B 0.9500 . ?
C18A C19A 1.383(4) . ?
C18A C23A 1.402(4) . ?
C18B C23B 1.386(4) . ?
C18B C19B 1.404(4) . ?
C19A C20A 1.387(4) . ?
C19A H19A 0.9500 . ?
C19B C20B 1.391(4) . ?
C19B H19B 0.9500 . ?
C20A C21A 1.388(4) . ?
C20A H20A 0.9500 . ?
C20B C21B 1.385(5) . ?
C20B H20B 0.9500 . ?
C21A C22A 1.377(5) . ?
C21A H21A 0.9500 . ?
C21B C22B 1.384(5) . ?
C21B H21B 0.9500 . ?
C22A C23A 1.389(4) . ?
C22A H22A 0.9500 . ?
C22B C23B 1.398(4) . ?
C22B H22B 0.9500 . ?
C23A H23A 0.9500 . ?
C23B H23B 0.9500 . ?
C24 Cl4 1.756(4) . ?
C24 Cl3 1.760(4) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 Cl5A 1.745(4) . ?
C25 Cl6B 1.75(2) . ?
C25 Cl6A 1.760(4) . ?
C25 Cl5B 1.787(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?

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 Fe1 Cl1 113.33(7) . . ?
N1 Fe1 Cl2 102.64(7) . . ?
Cl1 Fe1 Cl2 119.83(3) . . ?
N1 Fe1 P1 94.23(7) . . ?
Cl1 Fe1 P1 110.96(3) . . ?
Cl2 Fe1 P1 112.62(3) . . ?
C2A Fe2 C9A 155.05(14) . . ?
C2A Fe2 C10A 121.30(13) . . ?
C9A Fe2 C10A 40.63(15) . . ?
C2A Fe2 C6A 41.45(11) . . ?
C9A Fe2 C6A 117.54(14) . . ?
C10A Fe2 C6A 104.61(13) . . ?
C2A Fe2 C3A 41.74(11) . . ?
C9A Fe2 C3A 159.36(14) . . ?
C10A Fe2 C3A 159.82(13) . . ?
C6A Fe2 C3A 69.56(11) . . ?
C2A Fe2 C4A 69.29(12) . . ?
C9A Fe2 C4A 120.91(14) . . ?
C10A Fe2 C4A 156.28(13) . . ?
C6A Fe2 C4A 68.34(12) . . ?
C3A Fe2 C4A 41.09(11) . . ?
C2A Fe2 C8A 163.95(14) . . ?
C9A Fe2 C8A 40.40(16) . . ?
C10A Fe2 C8A 68.32(15) . . ?
C6A Fe2 C8A 153.25(14) . . ?
C3A Fe2 C8A 125.50(14) . . ?
C4A Fe2 C8A 107.25(14) . . ?
C2A Fe2 C11A 109.93(13) . . ?
C9A Fe2 C11A 68.08(14) . . ?
C10A Fe2 C11A 40.70(13) . . ?
C6A Fe2 C11A 124.27(14) . . ?
C3A Fe2 C11A 125.81(12) . . ?
C4A Fe2 C11A 161.28(13) . . ?
C8A Fe2 C11A 68.04(15) . . ?
C2A Fe2 C5A 68.97(11) . . ?
C9A Fe2 C5A 103.24(14) . . ?
C10A Fe2 C5A 119.75(13) . . ?
C6A Fe2 C5A 40.26(12) . . ?
C3A Fe2 C5A 68.97(12) . . ?
C4A Fe2 C5A 40.46(12) . . ?
C8A Fe2 C5A 119.23(14) . . ?
C11A Fe2 C5A 158.00(13) . . ?
C2A Fe2 C7A 127.47(13) . . ?
C9A Fe2 C7A 68.13(15) . . ?
C10A Fe2 C7A 68.20(14) . . ?
C6A Fe2 C7A 162.48(13) . . ?
C3A Fe2 C7A 111.37(12) . . ?
C4A Fe2 C7A 124.62(13) . . ?
C8A Fe2 C7A 40.76(15) . . ?
C11A Fe2 C7A 40.11(14) . . ?
C5A Fe2 C7A 157.24(14) . . ?
C2B Fe3 C8B 120.14(13) . . ?
C2B Fe3 C3B 41.79(11) . . ?
C8B Fe3 C3B 107.60(12) . . ?
C2B Fe3 C10B 161.80(15) . . ?
C8B Fe3 C10B 67.76(14) . . ?
C3B Fe3 C10B 155.51(14) . . ?
C2B Fe3 C7B 106.51(12) . . ?
C8B Fe3 C7B 40.59(13) . . ?
C3B Fe3 C7B 125.19(12) . . ?
C10B Fe3 C7B 67.96(13) . . ?
C2B Fe3 C9B 155.57(14) . . ?
C8B Fe3 C9B 40.20(15) . . ?
C3B Fe3 C9B 120.57(13) . . ?
C10B Fe3 C9B 40.30(16) . . ?
C7B Fe3 C9B 67.96(13) . . ?
C2B Fe3 C6B 41.08(11) . . ?
C8B Fe3 C6B 155.14(13) . . ?
C3B Fe3 C6B 69.38(11) . . ?
C10B Fe3 C6B 125.21(14) . . ?
C7B Fe3 C6B 119.75(12) . . ?
C9B Fe3 C6B 162.62(14) . . ?
C2B Fe3 C5B 69.34(12) . . ?
C8B Fe3 C5B 163.24(13) . . ?
C3B Fe3 C5B 69.42(11) . . ?
C10B Fe3 C5B 107.73(13) . . ?
C7B Fe3 C5B 154.47(12) . . ?
C9B Fe3 C5B 126.05(14) . . ?
C6B Fe3 C5B 40.69(11) . . ?
C2B Fe3 C11B 124.05(13) . . ?
C8B Fe3 C11B 68.17(13) . . ?
C3B Fe3 C11B 162.20(13) . . ?
C10B Fe3 C11B 40.63(15) . . ?
C7B Fe3 C11B 40.47(13) . . ?
C9B Fe3 C11B 68.16(14) . . ?
C6B Fe3 C11B 106.78(13) . . ?
C5B Fe3 C11B 119.72(13) . . ?
C2B Fe3 C4B 69.47(11) . . ?
C8B Fe3 C4B 126.40(13) . . ?
C3B Fe3 C4B 41.24(11) . . ?
C10B Fe3 C4B 120.77(13) . . ?
C7B Fe3 C4B 163.37(12) . . ?
C9B Fe3 C4B 108.64(13) . . ?
C6B Fe3 C4B 68.50(11) . . ?
C5B Fe3 C4B 40.72(11) . . ?
C11B Fe3 C4B 155.04(13) . . ?
C3A P1 C12A 103.88(13) . . ?
C3A P1 C18A 104.00(13) . . ?
C12A P1 C18A 104.04(13) . . ?
C3A P1 Fe1 105.90(9) . . ?
C12A P1 Fe1 123.18(10) . . ?
C18A P1 Fe1 113.92(9) . . ?
C3B P2 C12B 101.64(13) . . ?
C3B P2 C18B 102.86(13) . . ?
C12B P2 C18B 100.27(13) . . ?
C1A N1 C1B 115.0(2) . . ?
C1A N1 Fe1 128.1(2) . . ?
C1B N1 Fe1 114.50(17) . . ?
N1 C1A C2A 127.1(3) . . ?
N1 C1A H1A 116.4 . . ?
C2A C1A H1A 116.4 . . ?
N1 C1B C2B 112.5(2) . . ?
N1 C1B H1BA 109.1 . . ?
C2B C1B H1BA 109.1 . . ?
N1 C1B H1BB 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.8 . . ?
C6A C2A C1A 121.1(3) . . ?
C6A C2A C3A 107.2(2) . . ?
C1A C2A C3A 131.5(2) . . ?
C6A C2A Fe2 69.53(16) . . ?
C1A C2A Fe2 122.3(2) . . ?
C3A C2A Fe2 69.49(16) . . ?
C6B C2B C3B 108.0(2) . . ?
C6B C2B C1B 124.9(2) . . ?
C3B C2B C1B 127.1(3) . . ?
C6B C2B Fe3 70.45(15) . . ?
C3B C2B Fe3 69.91(15) . . ?
C1B C2B Fe3 123.57(19) . . ?
C4A C3A C2A 106.8(2) . . ?
C4A C3A P1 128.3(2) . . ?
C2A C3A P1 124.5(2) . . ?
C4A C3A Fe2 69.54(17) . . ?
C2A C3A Fe2 68.76(16) . . ?
P1 C3A Fe2 131.88(15) . . ?
C4B C3B C2B 106.7(2) . . ?
C4B C3B P2 128.4(2) . . ?
C2B C3B P2 124.7(2) . . ?
C4B C3B Fe3 69.66(15) . . ?
C2B C3B Fe3 68.30(15) . . ?
P2 C3B Fe3 123.04(14) . . ?
C5A C4A C3A 108.9(3) . . ?
C5A C4A Fe2 70.19(18) . . ?
C3A C4A Fe2 69.37(16) . . ?
C5A C4A H4A 125.6 . . ?
C3A C4A H4A 125.6 . . ?
Fe2 C4A H4A 126.5 . . ?
C5B C4B C3B 108.6(3) . . ?
C5B C4B Fe3 69.55(16) . . ?
C3B C4B Fe3 69.09(15) . . ?
C5B C4B H4B 125.7 . . ?
C3B C4B H4B 125.7 . . ?
Fe3 C4B H4B 127.3 . . ?
C6A C5A C4A 108.5(3) . . ?
C6A C5A Fe2 69.26(17) . . ?
C4A C5A Fe2 69.36(17) . . ?
C6A C5A H5A 125.8 . . ?
C4A C5A H5A 125.8 . . ?
Fe2 C5A H5A 127.2 . . ?
C6B C5B C4B 108.0(3) . . ?
C6B C5B Fe3 69.63(16) . . ?
C4B C5B Fe3 69.73(16) . . ?
C6B C5B H5B 126.0 . . ?
C4B C5B H5B 126.0 . . ?
Fe3 C5B H5B 126.2 . . ?
C5A C6A C2A 108.6(3) . . ?
C5A C6A Fe2 70.49(17) . . ?
C2A C6A Fe2 69.02(16) . . ?
C5A C6A H6A 125.7 . . ?
C2A C6A H6A 125.7 . . ?
Fe2 C6A H6A 126.4 . . ?
C5B C6B C2B 108.5(2) . . ?
C5B C6B Fe3 69.68(16) . . ?
C2B C6B Fe3 68.47(15) . . ?
C5B C6B H6B 125.7 . . ?
C2B C6B H6B 125.7 . . ?
Fe3 C6B H6B 127.7 . . ?
C11A C7A C8A 107.5(3) . . ?
C11A C7A Fe2 69.53(18) . . ?
C8A C7A Fe2 68.92(19) . . ?
C11A C7A H7A 126.2 . . ?
C8A C7A H7A 126.2 . . ?
Fe2 C7A H7A 126.9 . . ?
C8B C7B C11B 107.8(3) . . ?
C8B C7B Fe3 69.24(18) . . ?
C11B C7B Fe3 69.89(18) . . ?
C8B C7B H7B 126.1 . . ?
C11B C7B H7B 126.1 . . ?
Fe3 C7B H7B 126.3 . . ?
C9A C8A C7A 107.9(3) . . ?
C9A C8A Fe2 69.33(19) . . ?
C7A C8A Fe2 70.32(18) . . ?
C9A C8A H8A 126.1 . . ?
C7A C8A H8A 126.1 . . ?
Fe2 C8A H8A 125.8 . . ?
C9B C8B C7B 108.6(3) . . ?
C9B C8B Fe3 70.4(2) . . ?
C7B C8B Fe3 70.17(18) . . ?
C9B C8B H8B 125.7 . . ?
C7B C8B H8B 125.7 . . ?
Fe3 C8B H8B 125.3 . . ?
C8A C9A C10A 108.6(3) . . ?
C8A C9A Fe2 70.3(2) . . ?
C10A C9A Fe2 69.77(18) . . ?
C8A C9A H9A 125.7 . . ?
C10A C9A H9A 125.7 . . ?
Fe2 C9A H9A 125.9 . . ?
C8B C9B C10B 107.9(3) . . ?
C8B C9B Fe3 69.41(19) . . ?
C10B C9B Fe3 69.75(19) . . ?
C8B C9B H9B 126.0 . . ?
C10B C9B H9B 126.0 . . ?
Fe3 C9B H9B 126.4 . . ?
C9A C10A C11A 107.6(3) . . ?
C9A C10A Fe2 69.6(2) . . ?
C11A C10A Fe2 70.33(18) . . ?
C9A C10A H10A 126.2 . . ?
C11A C10A H10A 126.2 . . ?
Fe2 C10A H10A 125.5 . . ?
C9B C10B C11B 108.4(3) . . ?
C9B C10B Fe3 69.95(19) . . ?
C11B C10B Fe3 69.88(18) . . ?
C9B C10B H10B 125.8 . . ?
C11B C10B H10B 125.8 . . ?
Fe3 C10B H10B 125.9 . . ?
C7A C11A C10A 108.4(3) . . ?
C7A C11A Fe2 70.35(19) . . ?
C10A C11A Fe2 68.97(19) . . ?
C7A C11A H11A 125.8 . . ?
C10A C11A H11A 125.8 . . ?
Fe2 C11A H11A 126.4 . . ?
C7B C11B C10B 107.3(3) . . ?
C7B C11B Fe3 69.64(17) . . ?
C10B C11B Fe3 69.49(18) . . ?
C7B C11B H11B 126.3 . . ?
C10B C11B H11B 126.3 . . ?
Fe3 C11B H11B 126.1 . . ?
C13A C12A C17A 119.6(3) . . ?
C13A C12A P1 119.1(2) . . ?
C17A C12A P1 121.4(2) . . ?
C13B C12B C17B 119.2(3) . . ?
C13B C12B P2 118.4(2) . . ?
C17B C12B P2 122.5(2) . . ?
C14A C13A C12A 119.9(3) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12B C13B C14B 120.4(3) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C15A C14A C13A 120.1(3) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15B C14B C13B 120.2(3) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C16A C15A C14A 120.3(3) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C14B C15B C16B 119.7(3) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C15A C16A C17A 120.0(3) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17B C16B C15B 120.1(3) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16A C17A C12A 120.1(3) . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16B C17B C12B 120.4(3) . . ?
C16B C17B H17B 119.8 . . ?
C12B C17B H17B 119.8 . . ?
C19A C18A C23A 119.0(3) . . ?
C19A C18A P1 118.8(2) . . ?
C23A C18A P1 122.1(2) . . ?
C23B C18B C19B 118.7(3) . . ?
C23B C18B P2 124.4(2) . . ?
C19B C18B P2 116.8(2) . . ?
C18A C19A C20A 120.7(3) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A H19A 119.6 . . ?
C20B C19B C18B 120.5(3) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C19A C20A C21A 120.0(3) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C21B C20B C19B 120.2(3) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C22A C21A C20A 119.9(3) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C22B C21B C20B 119.9(3) . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21A C22A C23A 120.5(3) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A H22A 119.8 . . ?
C21B C22B C23B 120.0(3) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22A C23A C18A 120.0(3) . . ?
C22A C23A H23A 120.0 . . ?
C18A C23A H23A 120.0 . . ?
C18B C23B C22B 120.7(3) . . ?
C18B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
Cl4 C24 Cl3 111.4(2) . . ?
Cl4 C24 H24B 109.3 . . ?
Cl3 C24 H24B 109.3 . . ?
Cl4 C24 H24A 109.3 . . ?
Cl3 C24 H24A 109.3 . . ?
H24B C24 H24A 108.0 . . ?
Cl5A C25 Cl6A 112.0(2) . . ?
Cl6B C25 Cl5B 104.8(8) . . ?
Cl5A C25 H25A 109.2 . . ?
Cl6A C25 H25A 109.2 . . ?
Cl5A C25 H25B 109.2 . . ?
Cl6A C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
Cl6B C25 H25C 110.8 . . ?
Cl5B C25 H25C 110.8 . . ?
Cl6B C25 H25D 110.8 . . ?
Cl5B C25 H25D 110.8 . . ?
H25C C25 H25D 108.9 . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_dibromide_borane
_database_code_depnum_ccdc_archive 'CCDC 1433175'
_audit_update_record             
;
2015-10-25 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H46 B Br2 Cl4 Fe3 N P2'
_chemical_formula_weight         1178.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   9.3238(3)
_cell_length_b                   18.8630(7)
_cell_length_c                   13.9040(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.689(2)
_cell_angle_gamma                90
_cell_volume                     2423.38(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      30.0

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   0.45
_exptl_transmission_factor_max   0.75
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.856
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43414
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         30.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14056
_reflns_number_gt                12435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14056
_refine_ls_number_parameters     563
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.42157(4) 0.58118(2) -0.05325(3) 0.01663(9) Uani 1 1 d . . . . .
Br2 Br 0.62410(4) 0.68870(2) 0.18219(3) 0.02046(10) Uani 1 1 d . . . . .
Fe1 Fe 0.40708(6) 0.63894(3) 0.09823(4) 0.01274(12) Uani 1 1 d . . . . .
Fe2 Fe 0.21934(6) 0.74606(3) 0.33568(4) 0.01346(12) Uani 1 1 d . . . . .
Fe3 Fe 0.42611(6) 0.34695(3) 0.19063(4) 0.01150(11) Uani 1 1 d . . . . .
P1 P 0.20709(11) 0.72007(5) 0.08413(7) 0.01116(19) Uani 1 1 d . . . . .
P2 P 0.20507(11) 0.39975(5) 0.35542(8) 0.0131(2) Uani 1 1 d . . . . .
N1 N 0.3316(3) 0.57635(18) 0.2047(2) 0.0142(6) Uani 1 1 d . . . . .
C1A C 0.2482(4) 0.5953(2) 0.2674(3) 0.0148(8) Uani 1 1 d . . . . .
H1A H 0.2495 0.5657 0.3228 0.018 Uiso 1 1 calc R U . . .
C1B C 0.4158(4) 0.5100(2) 0.2294(3) 0.0152(8) Uani 1 1 d . . . . .
H1BA H 0.4346 0.5049 0.3008 0.018 Uiso 1 1 calc R U . . .
H1BB H 0.5105 0.5136 0.2049 0.018 Uiso 1 1 calc R U . . .
C2A C 0.1532(4) 0.6560(2) 0.2633(3) 0.0136(8) Uani 1 1 d . . . . .
C2B C 0.3380(4) 0.4454(2) 0.1870(3) 0.0134(8) Uani 1 1 d . . . . .
C3A C 0.1381(4) 0.7165(2) 0.1982(3) 0.0131(7) Uani 1 1 d . . . . .
C3B C 0.2510(4) 0.3952(2) 0.2339(3) 0.0123(7) Uani 1 1 d . . . . .
C4A C 0.0408(4) 0.7654(2) 0.2351(3) 0.0147(8) Uani 1 1 d . . . . .
H4A H 0.0110 0.8098 0.2070 0.018 Uiso 1 1 calc R U . . .
C4B C 0.2058(4) 0.3404(2) 0.1645(3) 0.0143(8) Uani 1 1 d . . . . .
H4B H 0.1477 0.3005 0.1752 0.017 Uiso 1 1 calc R U . . .
C5A C -0.0031(4) 0.7361(2) 0.3208(3) 0.0173(8) Uani 1 1 d . . . . .
H5A H -0.0674 0.7576 0.3597 0.021 Uiso 1 1 calc R U . . .
C5B C 0.2628(4) 0.3560(2) 0.0771(3) 0.0156(8) Uani 1 1 d . . . . .
H5B H 0.2499 0.3282 0.0197 0.019 Uiso 1 1 calc R U . . .
C6A C 0.0648(5) 0.6697(2) 0.3383(3) 0.0163(8) Uani 1 1 d . . . . .
H6A H 0.0540 0.6391 0.3911 0.020 Uiso 1 1 calc R U . . .
C6B C 0.3425(4) 0.4205(2) 0.0903(3) 0.0145(8) Uani 1 1 d . . . . .
H6B H 0.3906 0.4432 0.0427 0.017 Uiso 1 1 calc R U . . .
C7A C 0.4188(5) 0.7943(2) 0.3398(3) 0.0217(9) Uani 1 1 d . . . . .
H7A H 0.4704 0.8018 0.2861 0.026 Uiso 1 1 calc R U . . .
C7B C 0.6221(4) 0.3515(2) 0.2757(3) 0.0196(9) Uani 1 1 d . . . . .
H7B H 0.6580 0.3907 0.3146 0.024 Uiso 1 1 calc R U . . .
C8A C 0.3169(5) 0.8415(3) 0.3729(4) 0.0270(10) Uani 1 1 d . . . . .
H8A H 0.2886 0.8862 0.3453 0.032 Uiso 1 1 calc R U . . .
C8B C 0.5392(5) 0.2942(3) 0.3055(3) 0.0222(9) Uani 1 1 d . . . . .
H8B H 0.5103 0.2883 0.3680 0.027 Uiso 1 1 calc R U . . .
C9A C 0.2650(5) 0.8103(3) 0.4542(4) 0.0285(11) Uani 1 1 d . . . . .
H9A H 0.1962 0.8304 0.4908 0.034 Uiso 1 1 calc R U . . .
C9B C 0.5071(5) 0.2475(2) 0.2259(4) 0.0229(9) Uani 1 1 d . . . . .
H9B H 0.4527 0.2049 0.2257 0.027 Uiso 1 1 calc R U . . .
C10A C 0.3342(6) 0.7433(3) 0.4712(3) 0.0292(11) Uani 1 1 d . . . . .
H10A H 0.3187 0.7106 0.5208 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5700(5) 0.2752(2) 0.1465(4) 0.0227(9) Uani 1 1 d . . . . .
H10B H 0.5655 0.2545 0.0839 0.027 Uiso 1 1 calc R U . . .
C11A C 0.4293(5) 0.7339(3) 0.4019(4) 0.0246(10) Uani 1 1 d . . . . .
H11A H 0.4902 0.6940 0.3972 0.030 Uiso 1 1 calc R U . . .
C11B C 0.6414(4) 0.3397(2) 0.1775(3) 0.0196(9) Uani 1 1 d . . . . .
H11B H 0.6929 0.3695 0.1390 0.023 Uiso 1 1 calc R U . . .
C12A C 0.2232(4) 0.8143(2) 0.0611(3) 0.0133(8) Uani 1 1 d . . . . .
C12B C 0.1356(4) 0.3129(2) 0.3803(3) 0.0146(8) Uani 1 1 d . . . . .
C13A C 0.3558(5) 0.8474(2) 0.0877(3) 0.0162(8) Uani 1 1 d . . . . .
H13A H 0.4376 0.8204 0.1142 0.019 Uiso 1 1 calc R U . . .
C13B C 0.2183(5) 0.2666(2) 0.4430(3) 0.0194(9) Uani 1 1 d . . . . .
H13B H 0.3125 0.2800 0.4718 0.023 Uiso 1 1 calc R U . . .
C14A C 0.3685(5) 0.9199(2) 0.0753(3) 0.0195(9) Uani 1 1 d . . . . .
H14A H 0.4590 0.9423 0.0942 0.023 Uiso 1 1 calc R U . . .
C14B C 0.1631(5) 0.2008(2) 0.4634(3) 0.0231(9) Uani 1 1 d . . . . .
H14B H 0.2202 0.1691 0.5056 0.028 Uiso 1 1 calc R U . . .
C15A C 0.2516(5) 0.9597(2) 0.0360(3) 0.0224(9) Uani 1 1 d . . . . .
H15A H 0.2617 1.0094 0.0278 0.027 Uiso 1 1 calc R U . . .
C15B C 0.0247(5) 0.1810(2) 0.4223(3) 0.0237(9) Uani 1 1 d . . . . .
H15B H -0.0125 0.1359 0.4365 0.028 Uiso 1 1 calc R U . . .
C16A C 0.1194(5) 0.9273(2) 0.0083(3) 0.0212(9) Uani 1 1 d . . . . .
H16A H 0.0385 0.9547 -0.0189 0.025 Uiso 1 1 calc R U . . .
C16B C -0.0587(5) 0.2270(2) 0.3608(3) 0.0207(9) Uani 1 1 d . . . . .
H16B H -0.1534 0.2135 0.3332 0.025 Uiso 1 1 calc R U . . .
C17A C 0.1051(5) 0.8541(2) 0.0204(3) 0.0171(8) Uani 1 1 d . . . . .
H17A H 0.0147 0.8317 0.0008 0.020 Uiso 1 1 calc R U . . .
C17B C -0.0041(5) 0.2930(2) 0.3394(3) 0.0176(8) Uani 1 1 d . . . . .
H17B H -0.0615 0.3244 0.2970 0.021 Uiso 1 1 calc R U . . .
C18A C 0.0542(4) 0.6900(2) -0.0022(3) 0.0131(7) Uani 1 1 d . . . . .
C18B C 0.0435(4) 0.4550(2) 0.3484(3) 0.0149(8) Uani 1 1 d . . . . .
C19A C 0.0778(5) 0.6727(2) -0.0960(3) 0.0167(8) Uani 1 1 d . . . . .
H19A H 0.1709 0.6793 -0.1153 0.020 Uiso 1 1 calc R U . . .
C19B C -0.0118(5) 0.4702(2) 0.4346(3) 0.0203(9) Uani 1 1 d . . . . .
H19B H 0.0361 0.4528 0.4945 0.024 Uiso 1 1 calc R U . . .
C20A C -0.0347(5) 0.6459(2) -0.1615(3) 0.0208(9) Uani 1 1 d . . . . .
H20A H -0.0181 0.6339 -0.2255 0.025 Uiso 1 1 calc R U . . .
C20B C -0.1366(5) 0.5107(3) 0.4330(4) 0.0245(10) Uani 1 1 d . . . . .
H20B H -0.1756 0.5199 0.4914 0.029 Uiso 1 1 calc R U . . .
C21A C -0.1703(5) 0.6366(2) -0.1340(3) 0.0223(9) Uani 1 1 d . . . . .
H21A H -0.2465 0.6175 -0.1787 0.027 Uiso 1 1 calc R U . . .
C21B C -0.2042(5) 0.5376(2) 0.3452(4) 0.0232(10) Uani 1 1 d . . . . .
H21B H -0.2887 0.5660 0.3441 0.028 Uiso 1 1 calc R U . . .
C22A C -0.1953(5) 0.6552(2) -0.0409(4) 0.0218(9) Uani 1 1 d . . . . .
H22A H -0.2895 0.6506 -0.0228 0.026 Uiso 1 1 calc R U . . .
C22B C -0.1492(5) 0.5234(2) 0.2596(4) 0.0238(10) Uani 1 1 d . . . . .
H22B H -0.1952 0.5423 0.2000 0.029 Uiso 1 1 calc R U . . .
C23A C -0.0833(4) 0.6804(2) 0.0252(3) 0.0172(8) Uani 1 1 d . . . . .
H23A H -0.0998 0.6912 0.0895 0.021 Uiso 1 1 calc R U . . .
C23B C -0.0261(5) 0.4813(2) 0.2608(3) 0.0187(9) Uani 1 1 d . . . . .
H23B H 0.0103 0.4705 0.2019 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1265(6) 0.4701(3) 0.8094(4) 0.0357(12) Uani 1 1 d . . . . .
H24B H 0.0900 0.4629 0.8723 0.043 Uiso 1 1 calc R U . . .
H24A H 0.1780 0.5161 0.8122 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl -0.02042(17) 0.47265(8) 0.71596(13) 0.0471(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24858(17) 0.40152(8) 0.79144(14) 0.0515(4) Uani 1 1 d . . . . .
B1 B 0.3501(6) 0.4310(3) 0.4586(4) 0.0219(10) Uani 1 1 d . . . . .
Cl3 Cl 0.69597(15) 0.07910(8) 0.34977(11) 0.0393(3) Uani 1 1 d . . . . .
Cl4 Cl 0.39263(16) 0.08035(10) 0.37697(11) 0.0466(4) Uani 1 1 d . . . . .
C25 C 0.5326(5) 0.0323(3) 0.3320(4) 0.0291(11) Uani 1 1 d . . . . .
H25A H 0.5453 -0.0140 0.3656 0.035 Uiso 1 1 calc R U . . .
H25B H 0.5052 0.0231 0.2619 0.035 Uiso 1 1 calc R U . . .
H1 H 0.361(7) 0.492(3) 0.451(5) 0.043(18) Uiso 1 1 d . . . . .
H2 H 0.309(6) 0.417(3) 0.526(4) 0.028(14) Uiso 1 1 d . . . . .
H3 H 0.452(6) 0.399(3) 0.461(4) 0.025(14) Uiso 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
Br1 Fe1 2.3910(7) . ?
Br2 Fe1 2.3888(7) . ?
Fe1 N1 2.088(3) . ?
Fe1 P1 2.3999(11) . ?
Fe2 C2A 2.028(4) . ?
Fe2 C3A 2.038(4) . ?
Fe2 C10A 2.040(5) . ?
Fe2 C6A 2.040(4) . ?
Fe2 C9A 2.043(5) . ?
Fe2 C8A 2.051(5) . ?
Fe2 C4A 2.058(4) . ?
Fe2 C11A 2.061(4) . ?
Fe2 C7A 2.065(4) . ?
Fe2 C5A 2.066(4) . ?
Fe3 C2B 2.028(4) . ?
Fe3 C3B 2.030(4) . ?
Fe3 C7B 2.041(4) . ?
Fe3 C4B 2.041(4) . ?
Fe3 C11B 2.044(4) . ?
Fe3 C6B 2.046(4) . ?
Fe3 C5B 2.048(4) . ?
Fe3 C8B 2.049(4) . ?
Fe3 C10B 2.056(4) . ?
Fe3 C9B 2.057(4) . ?
P1 C3A 1.791(4) . ?
P1 C12A 1.816(4) . ?
P1 C18A 1.827(4) . ?
P2 C3B 1.800(4) . ?
P2 C12B 1.812(4) . ?
P2 C18B 1.824(4) . ?
P2 B1 1.928(5) . ?
N1 C1A 1.294(5) . ?
N1 C1B 1.494(5) . ?
C1A C2A 1.445(6) . ?
C1A H1A 0.9500 . ?
C1B C2B 1.498(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2A C6A 1.437(6) . ?
C2A C3A 1.451(6) . ?
C2B C6B 1.429(6) . ?
C2B C3B 1.456(6) . ?
C3A C4A 1.436(6) . ?
C3B C4B 1.440(6) . ?
C4A C5A 1.424(6) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.420(6) . ?
C4B H4B 0.9500 . ?
C5A C6A 1.409(6) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.424(6) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C7A C8A 1.422(7) . ?
C7A C11A 1.426(7) . ?
C7A H7A 0.9500 . ?
C7B C11B 1.420(6) . ?
C7B C8B 1.422(7) . ?
C7B H7B 0.9500 . ?
C8A C9A 1.415(8) . ?
C8A H8A 0.9500 . ?
C8B C9B 1.415(7) . ?
C8B H8B 0.9500 . ?
C9A C10A 1.424(8) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.417(7) . ?
C9B H9B 0.9500 . ?
C10A C11A 1.406(7) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.424(7) . ?
C10B H10B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C12A C17A 1.389(6) . ?
C12A C13A 1.390(6) . ?
C12B C13B 1.392(6) . ?
C12B C17B 1.401(6) . ?
C13A C14A 1.384(6) . ?
C13A H13A 0.9500 . ?
C13B C14B 1.386(6) . ?
C13B H13B 0.9500 . ?
C14A C15A 1.375(7) . ?
C14A H14A 0.9500 . ?
C14B C15B 1.391(7) . ?
C14B H14B 0.9500 . ?
C15A C16A 1.383(7) . ?
C15A H15A 0.9500 . ?
C15B C16B 1.381(7) . ?
C15B H15B 0.9500 . ?
C16A C17A 1.399(6) . ?
C16A H16A 0.9500 . ?
C16B C17B 1.392(6) . ?
C16B H16B 0.9500 . ?
C17A H17A 0.9500 . ?
C17B H17B 0.9500 . ?
C18A C19A 1.390(6) . ?
C18A C23A 1.397(5) . ?
C18B C23B 1.392(6) . ?
C18B C19B 1.396(6) . ?
C19A C20A 1.390(6) . ?
C19A H19A 0.9500 . ?
C19B C20B 1.390(6) . ?
C19B H19B 0.9500 . ?
C20A C21A 1.380(6) . ?
C20A H20A 0.9500 . ?
C20B C21B 1.392(7) . ?
C20B H20B 0.9500 . ?
C21A C22A 1.390(7) . ?
C21A H21A 0.9500 . ?
C21B C22B 1.385(7) . ?
C21B H21B 0.9500 . ?
C22A C23A 1.380(6) . ?
C22A H22A 0.9500 . ?
C22B C23B 1.394(6) . ?
C22B H22B 0.9500 . ?
C23A H23A 0.9500 . ?
C23B H23B 0.9500 . ?
C24 Cl1 1.758(6) . ?
C24 Cl2 1.762(6) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
B1 H1 1.15(6) . ?
B1 H2 1.10(6) . ?
B1 H3 1.12(5) . ?
Cl3 C25 1.750(5) . ?
Cl4 C25 1.770(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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 Fe1 Br2 102.68(9) . . ?
N1 Fe1 Br1 115.53(10) . . ?
Br2 Fe1 Br1 117.75(3) . . ?
N1 Fe1 P1 94.96(10) . . ?
Br2 Fe1 P1 112.80(3) . . ?
Br1 Fe1 P1 110.70(4) . . ?
C2A Fe2 C3A 41.81(16) . . ?
C2A Fe2 C10A 121.61(19) . . ?
C3A Fe2 C10A 160.5(2) . . ?
C2A Fe2 C6A 41.36(16) . . ?
C3A Fe2 C6A 69.44(16) . . ?
C10A Fe2 C6A 104.47(19) . . ?
C2A Fe2 C9A 156.0(2) . . ?
C3A Fe2 C9A 158.4(2) . . ?
C10A Fe2 C9A 40.8(2) . . ?
C6A Fe2 C9A 118.37(19) . . ?
C2A Fe2 C8A 162.78(19) . . ?
C3A Fe2 C8A 125.01(19) . . ?
C10A Fe2 C8A 68.2(2) . . ?
C6A Fe2 C8A 154.79(19) . . ?
C9A Fe2 C8A 40.4(2) . . ?
C2A Fe2 C4A 69.32(17) . . ?
C3A Fe2 C4A 41.05(16) . . ?
C10A Fe2 C4A 155.4(2) . . ?
C6A Fe2 C4A 68.21(17) . . ?
C9A Fe2 C4A 120.34(19) . . ?
C8A Fe2 C4A 107.86(18) . . ?
C2A Fe2 C11A 109.63(18) . . ?
C3A Fe2 C11A 126.86(18) . . ?
C10A Fe2 C11A 40.1(2) . . ?
C6A Fe2 C11A 122.96(19) . . ?
C9A Fe2 C11A 67.9(2) . . ?
C8A Fe2 C11A 67.8(2) . . ?
C4A Fe2 C11A 163.00(19) . . ?
C2A Fe2 C7A 126.59(18) . . ?
C3A Fe2 C7A 111.53(17) . . ?
C10A Fe2 C7A 68.1(2) . . ?
C6A Fe2 C7A 161.12(18) . . ?
C9A Fe2 C7A 68.08(19) . . ?
C8A Fe2 C7A 40.42(19) . . ?
C4A Fe2 C7A 125.72(18) . . ?
C11A Fe2 C7A 40.43(19) . . ?
C2A Fe2 C5A 68.86(16) . . ?
C3A Fe2 C5A 68.83(16) . . ?
C10A Fe2 C5A 119.1(2) . . ?
C6A Fe2 C5A 40.13(17) . . ?
C9A Fe2 C5A 103.46(19) . . ?
C8A Fe2 C5A 120.71(18) . . ?
C4A Fe2 C5A 40.40(17) . . ?
C11A Fe2 C5A 156.27(19) . . ?
C7A Fe2 C5A 158.72(18) . . ?
C2B Fe3 C3B 42.05(16) . . ?
C2B Fe3 C7B 107.69(17) . . ?
C3B Fe3 C7B 120.13(17) . . ?
C2B Fe3 C4B 69.91(16) . . ?
C3B Fe3 C4B 41.42(16) . . ?
C7B Fe3 C4B 155.11(18) . . ?
C2B Fe3 C11B 117.29(17) . . ?
C3B Fe3 C11B 153.49(17) . . ?
C7B Fe3 C11B 40.67(18) . . ?
C4B Fe3 C11B 163.05(18) . . ?
C2B Fe3 C6B 41.07(16) . . ?
C3B Fe3 C6B 69.50(16) . . ?
C7B Fe3 C6B 126.60(17) . . ?
C4B Fe3 C6B 68.72(16) . . ?
C11B Fe3 C6B 105.88(17) . . ?
C2B Fe3 C5B 69.34(16) . . ?
C3B Fe3 C5B 69.30(16) . . ?
C7B Fe3 C5B 163.44(18) . . ?
C4B Fe3 C5B 40.63(17) . . ?
C11B Fe3 C5B 125.05(18) . . ?
C6B Fe3 C5B 40.70(16) . . ?
C2B Fe3 C8B 128.92(18) . . ?
C3B Fe3 C8B 109.69(18) . . ?
C7B Fe3 C8B 40.69(19) . . ?
C4B Fe3 C8B 120.66(18) . . ?
C11B Fe3 C8B 68.18(18) . . ?
C6B Fe3 C8B 165.82(18) . . ?
C5B Fe3 C8B 153.23(18) . . ?
C2B Fe3 C10B 150.83(18) . . ?
C3B Fe3 C10B 165.17(18) . . ?
C7B Fe3 C10B 68.37(18) . . ?
C4B Fe3 C10B 126.04(18) . . ?
C11B Fe3 C10B 40.65(18) . . ?
C6B Fe3 C10B 116.57(18) . . ?
C5B Fe3 C10B 105.84(18) . . ?
C8B Fe3 C10B 67.96(19) . . ?
C2B Fe3 C9B 167.28(18) . . ?
C3B Fe3 C9B 128.52(17) . . ?
C7B Fe3 C9B 68.21(18) . . ?
C4B Fe3 C9B 108.41(17) . . ?
C11B Fe3 C9B 68.07(18) . . ?
C6B Fe3 C9B 151.06(19) . . ?
C5B Fe3 C9B 118.13(18) . . ?
C8B Fe3 C9B 40.31(19) . . ?
C10B Fe3 C9B 40.31(19) . . ?
C3A P1 C12A 103.96(19) . . ?
C3A P1 C18A 103.24(18) . . ?
C12A P1 C18A 105.31(18) . . ?
C3A P1 Fe1 105.70(13) . . ?
C12A P1 Fe1 123.84(14) . . ?
C18A P1 Fe1 112.64(13) . . ?
C3B P2 C12B 105.84(18) . . ?
C3B P2 C18B 106.00(19) . . ?
C12B P2 C18B 102.30(19) . . ?
C3B P2 B1 118.8(2) . . ?
C12B P2 B1 111.6(2) . . ?
C18B P2 B1 110.9(2) . . ?
C1A N1 C1B 114.9(3) . . ?
C1A N1 Fe1 127.7(3) . . ?
C1B N1 Fe1 114.8(2) . . ?
N1 C1A C2A 127.8(4) . . ?
N1 C1A H1A 116.1 . . ?
C2A C1A H1A 116.1 . . ?
N1 C1B C2B 112.3(3) . . ?
N1 C1B H1BA 109.1 . . ?
C2B C1B H1BA 109.1 . . ?
N1 C1B H1BB 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.9 . . ?
C6A C2A C1A 121.5(4) . . ?
C6A C2A C3A 107.1(3) . . ?
C1A C2A C3A 131.0(4) . . ?
C6A C2A Fe2 69.8(2) . . ?
C1A C2A Fe2 120.0(3) . . ?
C3A C2A Fe2 69.4(2) . . ?
C6B C2B C3B 107.3(3) . . ?
C6B C2B C1B 124.3(4) . . ?
C3B C2B C1B 128.4(4) . . ?
C6B C2B Fe3 70.2(2) . . ?
C3B C2B Fe3 69.0(2) . . ?
C1B C2B Fe3 124.2(3) . . ?
C4A C3A C2A 107.2(3) . . ?
C4A C3A P1 127.6(3) . . ?
C2A C3A P1 124.5(3) . . ?
C4A C3A Fe2 70.3(2) . . ?
C2A C3A Fe2 68.7(2) . . ?
P1 C3A Fe2 133.5(2) . . ?
C4B C3B C2B 107.2(3) . . ?
C4B C3B P2 125.4(3) . . ?
C2B C3B P2 127.4(3) . . ?
C4B C3B Fe3 69.7(2) . . ?
C2B C3B Fe3 68.9(2) . . ?
P2 C3B Fe3 127.0(2) . . ?
C5A C4A C3A 108.4(4) . . ?
C5A C4A Fe2 70.1(2) . . ?
C3A C4A Fe2 68.7(2) . . ?
C5A C4A H4A 125.8 . . ?
C3A C4A H4A 125.8 . . ?
Fe2 C4A H4A 127.0 . . ?
C5B C4B C3B 108.3(3) . . ?
C5B C4B Fe3 69.9(2) . . ?
C3B C4B Fe3 68.9(2) . . ?
C5B C4B H4B 125.8 . . ?
C3B C4B H4B 125.8 . . ?
Fe3 C4B H4B 126.9 . . ?
C6A C5A C4A 108.5(4) . . ?
C6A C5A Fe2 69.0(2) . . ?
C4A C5A Fe2 69.5(2) . . ?
C6A C5A H5A 125.8 . . ?
C4A C5A H5A 125.8 . . ?
Fe2 C5A H5A 127.3 . . ?
C4B C5B C6B 108.4(4) . . ?
C4B C5B Fe3 69.4(2) . . ?
C6B C5B Fe3 69.6(2) . . ?
C4B C5B H5B 125.8 . . ?
C6B C5B H5B 125.8 . . ?
Fe3 C5B H5B 126.8 . . ?
C5A C6A C2A 108.9(4) . . ?
C5A C6A Fe2 70.9(2) . . ?
C2A C6A Fe2 68.9(2) . . ?
C5A C6A H6A 125.6 . . ?
C2A C6A H6A 125.6 . . ?
Fe2 C6A H6A 126.2 . . ?
C5B C6B C2B 108.7(4) . . ?
C5B C6B Fe3 69.7(2) . . ?
C2B C6B Fe3 68.8(2) . . ?
C5B C6B H6B 125.7 . . ?
C2B C6B H6B 125.7 . . ?
Fe3 C6B H6B 127.5 . . ?
C8A C7A C11A 107.4(4) . . ?
C8A C7A Fe2 69.3(3) . . ?
C11A C7A Fe2 69.7(3) . . ?
C8A C7A H7A 126.3 . . ?
C11A C7A H7A 126.3 . . ?
Fe2 C7A H7A 126.3 . . ?
C11B C7B C8B 107.7(4) . . ?
C11B C7B Fe3 69.8(2) . . ?
C8B C7B Fe3 70.0(2) . . ?
C11B C7B H7B 126.2 . . ?
C8B C7B H7B 126.2 . . ?
Fe3 C7B H7B 125.7 . . ?
C9A C8A C7A 108.2(4) . . ?
C9A C8A Fe2 69.4(3) . . ?
C7A C8A Fe2 70.3(3) . . ?
C9A C8A H8A 125.9 . . ?
C7A C8A H8A 125.9 . . ?
Fe2 C8A H8A 126.0 . . ?
C9B C8B C7B 108.2(4) . . ?
C9B C8B Fe3 70.1(3) . . ?
C7B C8B Fe3 69.4(2) . . ?
C9B C8B H8B 125.9 . . ?
C7B C8B H8B 125.9 . . ?
Fe3 C8B H8B 126.2 . . ?
C8A C9A C10A 107.8(4) . . ?
C8A C9A Fe2 70.1(3) . . ?
C10A C9A Fe2 69.5(3) . . ?
C8A C9A H9A 126.1 . . ?
C10A C9A H9A 126.1 . . ?
Fe2 C9A H9A 125.9 . . ?
C8B C9B C10B 108.2(4) . . ?
C8B C9B Fe3 69.6(2) . . ?
C10B C9B Fe3 69.8(2) . . ?
C8B C9B H9B 125.9 . . ?
C10B C9B H9B 125.9 . . ?
Fe3 C9B H9B 126.3 . . ?
C11A C10A C9A 108.1(4) . . ?
C11A C10A Fe2 70.8(3) . . ?
C9A C10A Fe2 69.7(3) . . ?
C11A C10A H10A 126.0 . . ?
C9A C10A H10A 126.0 . . ?
Fe2 C10A H10A 125.1 . . ?
C9B C10B C11B 107.8(4) . . ?
C9B C10B Fe3 69.9(3) . . ?
C11B C10B Fe3 69.2(2) . . ?
C9B C10B H10B 126.1 . . ?
C11B C10B H10B 126.1 . . ?
Fe3 C10B H10B 126.3 . . ?
C10A C11A C7A 108.5(4) . . ?
C10A C11A Fe2 69.1(3) . . ?
C7A C11A Fe2 69.9(3) . . ?
C10A C11A H11A 125.8 . . ?
C7A C11A H11A 125.8 . . ?
Fe2 C11A H11A 126.8 . . ?
C7B C11B C10B 108.1(4) . . ?
C7B C11B Fe3 69.6(2) . . ?
C10B C11B Fe3 70.1(2) . . ?
C7B C11B H11B 125.9 . . ?
C10B C11B H11B 125.9 . . ?
Fe3 C11B H11B 126.0 . . ?
C17A C12A C13A 119.6(4) . . ?
C17A C12A P1 121.4(3) . . ?
C13A C12A P1 119.0(3) . . ?
C13B C12B C17B 119.5(4) . . ?
C13B C12B P2 120.3(3) . . ?
C17B C12B P2 120.1(3) . . ?
C14A C13A C12A 119.9(4) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C14B C13B C12B 120.0(4) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15A C14A C13A 120.8(4) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C13B C14B C15B 120.3(4) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C14A C15A C16A 119.9(4) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C16B C15B C14B 120.0(4) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15A C16A C17A 119.9(4) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C15B C16B C17B 120.1(4) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C12A C17A C16A 119.9(4) . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16B C17B C12B 120.0(4) . . ?
C16B C17B H17B 120.0 . . ?
C12B C17B H17B 120.0 . . ?
C19A C18A C23A 119.4(4) . . ?
C19A C18A P1 118.8(3) . . ?
C23A C18A P1 121.7(3) . . ?
C23B C18B C19B 119.7(4) . . ?
C23B C18B P2 122.3(3) . . ?
C19B C18B P2 118.0(3) . . ?
C18A C19A C20A 120.0(4) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C20B C19B C18B 120.3(4) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C21A C20A C19A 120.2(4) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C19B C20B C21B 119.6(4) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C20A C21A C22A 120.0(4) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22B C21B C20B 120.4(4) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C23A C22A C21A 120.1(4) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21B C22B C23B 120.0(5) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22A C23A C18A 120.2(4) . . ?
C22A C23A H23A 119.9 . . ?
C18A C23A H23A 119.9 . . ?
C18B C23B C22B 120.0(4) . . ?
C18B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
Cl1 C24 Cl2 111.7(3) . . ?
Cl1 C24 H24B 109.3 . . ?
Cl2 C24 H24B 109.3 . . ?
Cl1 C24 H24A 109.3 . . ?
Cl2 C24 H24A 109.3 . . ?
H24B C24 H24A 107.9 . . ?
P2 B1 H1 107(3) . . ?
P2 B1 H2 106(3) . . ?
H1 B1 H2 111(4) . . ?
P2 B1 H3 112(3) . . ?
H1 B1 H3 117(4) . . ?
H2 B1 H3 104(4) . . ?
Cl3 C25 Cl4 111.1(3) . . ?
Cl3 C25 H25A 109.4 . . ?
Cl4 C25 H25A 109.4 . . ?
Cl3 C25 H25B 109.4 . . ?
Cl4 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?

_refine_diff_density_max         1.449
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.109

_shelxl_version_number           2014/6

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_afzi814_P21
_database_code_depnum_ccdc_archive 'CCDC 1435448'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-27
_audit_creation_method           SHELXL-2013
_shelxl_version_number           2013-3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            (SFc,SFc)-11
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H39 Br2 Fe3 N P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H43 Br2 Cl4 Fe3 N P2'
_chemical_formula_weight         1164.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   9.3149(3)
_cell_length_b                   18.7337(7)
_cell_length_c                   13.9965(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.3358(14)
_cell_angle_gamma                90
_cell_volume                     2422.43(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.458
_cell_measurement_theta_max      30.114

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    2.857
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0705 before and 0.0391 after correction. 
The Ratio of minimum to maximum transmission is 0.8587. 
The λ/2 correction factor is 0.0015.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54673
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.174
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14257
_reflns_number_gt                13656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'APEX2 v2013.6-0'
_computing_cell_refinement       'APEX2 v2013.6-0'
_computing_data_reduction        'APEX2 v2013.6-0'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+2.4270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.0114(17)
_chemical_absolute_configuration .
_refine_ls_number_reflns         14257
_refine_ls_number_parameters     556
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.41646(3) 0.57834(2) -0.04777(2) 0.01839(7) Uani 1 1 d . . . . .
Br2 Br 0.61410(3) 0.69126(2) 0.18326(3) 0.02293(7) Uani 1 1 d . . . . .
Fe1 Fe 0.39997(5) 0.63804(2) 0.10068(3) 0.01410(9) Uani 1 1 d . . . . .
Fe2 Fe 0.20734(5) 0.74923(2) 0.33280(3) 0.01667(9) Uani 1 1 d . . . . .
Fe3 Fe 0.43037(5) 0.34549(2) 0.19958(3) 0.01416(9) Uani 1 1 d . . . . .
P1 P 0.19597(8) 0.71734(4) 0.08491(6) 0.01214(14) Uani 1 1 d . . . . .
P2 P 0.20986(9) 0.40293(5) 0.35836(6) 0.01703(15) Uani 1 1 d . . . . .
N1 N 0.3279(3) 0.57547(15) 0.20868(19) 0.0146(5) Uani 1 1 d . . . . .
C1A C 0.2452(3) 0.59473(16) 0.2712(2) 0.0155(6) Uani 1 1 d . . . . .
H1A H 0.2481 0.5657 0.3270 0.019 Uiso 1 1 calc R U . . .
C1B C 0.4131(3) 0.50921(16) 0.2332(2) 0.0163(6) Uani 1 1 d . . . . .
H1BA H 0.4287 0.5035 0.3040 0.020 Uiso 1 1 calc R U . . .
H1BB H 0.5091 0.5141 0.2106 0.020 Uiso 1 1 calc R U . . .
C2A C 0.1485(3) 0.65544(16) 0.2661(2) 0.0143(6) Uani 1 1 d . . . . .
C2B C 0.3399(3) 0.44354(16) 0.1890(2) 0.0139(5) Uani 1 1 d . . . . .
C3A C 0.1271(3) 0.71414(16) 0.1985(2) 0.0134(5) Uani 1 1 d . . . . .
C3B C 0.2492(3) 0.39462(16) 0.2352(2) 0.0141(5) Uani 1 1 d . . . . .
C4A C 0.0271(3) 0.76238(18) 0.2345(2) 0.0181(6) Uani 1 1 d . . . . .
H4A H -0.0065 0.8060 0.2049 0.022 Uiso 1 1 calc R U . . .
C4B C 0.2101(3) 0.33774(17) 0.1681(2) 0.0163(6) Uani 1 1 d . . . . .
H4B H 0.1513 0.2978 0.1788 0.020 Uiso 1 1 calc R U . . .
C5A C -0.0134(4) 0.73446(19) 0.3212(3) 0.0208(7) Uani 1 1 d . . . . .
H5A H -0.0791 0.7559 0.3592 0.025 Uiso 1 1 calc R U . . .
C5B C 0.2748(3) 0.35118(17) 0.0823(2) 0.0170(6) Uani 1 1 d . . . . .
H5B H 0.2672 0.3217 0.0267 0.020 Uiso 1 1 calc R U . . .
C6A C 0.0605(4) 0.66937(18) 0.3416(2) 0.0177(6) Uani 1 1 d . . . . .
H6A H 0.0534 0.6398 0.3959 0.021 Uiso 1 1 calc R U . . .
C6B C 0.3528(3) 0.41684(17) 0.0956(2) 0.0160(6) Uani 1 1 d . . . . .
H6B H 0.4048 0.4390 0.0495 0.019 Uiso 1 1 calc R U . . .
C7A C 0.4015(4) 0.8024(2) 0.3317(3) 0.0316(9) Uani 1 1 d . . . . .
H7A H 0.4522 0.8098 0.2778 0.038 Uiso 1 1 calc R U . . .
C7B C 0.6327(4) 0.3568(2) 0.2741(3) 0.0335(4) Uani 1 1 d . . . . .
H7B H 0.6768 0.4001 0.2979 0.040 Uiso 1 1 calc R U . . .
C8A C 0.2952(5) 0.8482(2) 0.3626(4) 0.0375(10) Uani 1 1 d . . . . .
H8A H 0.2615 0.8916 0.3326 0.045 Uiso 1 1 calc R U . . .
C8B C 0.5484(4) 0.3122(2) 0.3241(4) 0.0335(4) Uani 1 1 d . . . . .
H8B H 0.5240 0.3203 0.3870 0.040 Uiso 1 1 calc R U . . .
C9A C 0.2479(5) 0.8178(3) 0.4459(4) 0.0391(11) Uani 1 1 d . . . . .
H9A H 0.1778 0.8376 0.4819 0.047 Uiso 1 1 calc R U . . .
C9B C 0.5054(4) 0.2529(2) 0.2649(3) 0.0335(4) Uani 1 1 d . . . . .
H9B H 0.4483 0.2139 0.2815 0.040 Uiso 1 1 calc R U . . .
C10A C 0.3234(5) 0.7529(3) 0.4661(3) 0.0326(9) Uani 1 1 d . . . . .
H10A H 0.3121 0.7213 0.5177 0.039 Uiso 1 1 calc R U . . .
C10B C 0.5619(4) 0.2618(2) 0.1774(4) 0.0335(4) Uani 1 1 d . . . . .
H10B H 0.5493 0.2299 0.1242 0.040 Uiso 1 1 calc R U . . .
C11A C 0.4185(4) 0.7432(2) 0.3961(3) 0.0298(8) Uani 1 1 d . . . . .
H11A H 0.4825 0.7041 0.3926 0.036 Uiso 1 1 calc R U . . .
C11B C 0.6420(4) 0.3272(2) 0.1822(4) 0.0335(4) Uani 1 1 d . . . . .
H11B H 0.6917 0.3469 0.1332 0.040 Uiso 1 1 calc R U . . .
C12A C 0.2099(3) 0.81182(17) 0.0598(2) 0.0152(6) Uani 1 1 d . . . . .
C12B C 0.1366(4) 0.31431(18) 0.3814(3) 0.0196(6) Uani 1 1 d . . . . .
C13A C 0.3430(4) 0.84559(18) 0.0815(2) 0.0192(6) Uani 1 1 d . . . . .
H13A H 0.4263 0.8186 0.1053 0.023 Uiso 1 1 calc R U . . .
C13B C 0.2226(4) 0.2672(2) 0.4406(3) 0.0250(7) Uani 1 1 d . . . . .
H13B H 0.3168 0.2813 0.4682 0.030 Uiso 1 1 calc R U . . .
C14A C 0.3542(4) 0.9192(2) 0.0681(3) 0.0269(8) Uani 1 1 d . . . . .
H14A H 0.4446 0.9424 0.0848 0.032 Uiso 1 1 calc R U . . .
C14B C 0.1712(5) 0.1994(2) 0.4596(3) 0.0310(8) Uani 1 1 d . . . . .
H14B H 0.2311 0.1672 0.4991 0.037 Uiso 1 1 calc R U . . .
C15A C 0.2346(5) 0.95821(19) 0.0310(3) 0.0296(8) Uani 1 1 d . . . . .
H15A H 0.2432 1.0081 0.0212 0.036 Uiso 1 1 calc R U . . .
C15B C 0.0325(5) 0.1789(2) 0.4209(3) 0.0301(8) Uani 1 1 d . . . . .
H15B H -0.0022 0.1326 0.4337 0.036 Uiso 1 1 calc R U . . .
C16A C 0.1017(5) 0.9248(2) 0.0078(3) 0.0269(7) Uani 1 1 d . . . . .
H16A H 0.0194 0.9519 -0.0177 0.032 Uiso 1 1 calc R U . . .
C16B C -0.0550(4) 0.2261(2) 0.3635(3) 0.0271(8) Uani 1 1 d . . . . .
H16B H -0.1507 0.2126 0.3381 0.033 Uiso 1 1 calc R U . . .
C17A C 0.0886(4) 0.85157(19) 0.0220(3) 0.0209(6) Uani 1 1 d . . . . .
H17A H -0.0023 0.8287 0.0060 0.025 Uiso 1 1 calc R U . . .
C17B C -0.0026(4) 0.29299(19) 0.3431(3) 0.0218(7) Uani 1 1 d . . . . .
H17B H -0.0622 0.3247 0.3026 0.026 Uiso 1 1 calc R U . . .
C18A C 0.0446(3) 0.68632(17) 0.0001(2) 0.0139(5) Uani 1 1 d . . . . .
C18B C 0.0420(3) 0.45519(17) 0.3455(3) 0.0174(6) Uani 1 1 d . . . . .
C19A C 0.0682(4) 0.67100(19) -0.0941(2) 0.0204(6) Uani 1 1 d . . . . .
H19A H 0.1618 0.6772 -0.1129 0.025 Uiso 1 1 calc R U . . .
C19B C -0.0182(4) 0.47057(19) 0.4300(3) 0.0233(7) Uani 1 1 d . . . . .
H19B H 0.0259 0.4521 0.4899 0.028 Uiso 1 1 calc R U . . .
C20A C -0.0456(4) 0.6465(2) -0.1609(3) 0.0255(7) Uani 1 1 d . . . . .
H20A H -0.0290 0.6355 -0.2248 0.031 Uiso 1 1 calc R U . . .
C20B C -0.1419(4) 0.5125(2) 0.4271(3) 0.0255(7) Uani 1 1 d . . . . .
H20B H -0.1829 0.5216 0.4847 0.031 Uiso 1 1 calc R U . . .
C21A C -0.1829(4) 0.6382(2) -0.1337(3) 0.0259(7) Uani 1 1 d . . . . .
H21A H -0.2603 0.6215 -0.1790 0.031 Uiso 1 1 calc R U . . .
C21B C -0.2057(4) 0.54106(19) 0.3406(3) 0.0240(7) Uani 1 1 d . . . . .
H21B H -0.2889 0.5706 0.3391 0.029 Uiso 1 1 calc R U . . .
C22A C -0.2070(4) 0.6542(2) -0.0412(3) 0.0245(7) Uani 1 1 d . . . . .
H22A H -0.3015 0.6494 -0.0233 0.029 Uiso 1 1 calc R U . . .
C22B C -0.1477(4) 0.5265(2) 0.2563(3) 0.0243(7) Uani 1 1 d . . . . .
H22B H -0.1915 0.5459 0.1970 0.029 Uiso 1 1 calc R U . . .
C23A C -0.0940(3) 0.67743(18) 0.0264(3) 0.0189(6) Uani 1 1 d . . . . .
H23A H -0.1112 0.6872 0.0906 0.023 Uiso 1 1 calc R U . . .
C23B C -0.0251(4) 0.48326(18) 0.2584(3) 0.0198(6) Uani 1 1 d . . . . .
H23B H 0.0131 0.4728 0.2002 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1451(7) 0.4717(3) 0.8040(4) 0.0565(15) Uani 1 1 d D . . . .
H24A H 0.2035 0.5155 0.7997 0.068 Uiso 0.466(3) 1 calc R U P A 1
H24B H 0.1083 0.4721 0.8673 0.068 Uiso 0.466(3) 1 calc R U P A 1
H24C H 0.0761 0.4671 0.8519 0.068 Uiso 0.394(3) 1 calc R U P A 2
H24D H 0.2021 0.5158 0.8195 0.068 Uiso 0.394(3) 1 calc R U P A 2
H24E H 0.0612 0.4565 0.8359 0.068 Uiso 0.139(3) 1 calc R U P A 3
H24F H 0.2039 0.5075 0.8437 0.068 Uiso 0.139(3) 1 calc R U P A 3
Cl1A Cl -0.0083(4) 0.47387(19) 0.7092(3) 0.0534(5) Uani 0.466(3) 1 d D . P A 1
Cl2A Cl 0.2575(10) 0.3968(4) 0.7982(4) 0.0534(5) Uani 0.466(3) 1 d D . P A 1
Cl2B Cl 0.2637(13) 0.3980(5) 0.8160(5) 0.0534(5) Uani 0.394(3) 1 d D . P A 2
Cl1B Cl 0.0486(6) 0.4810(3) 0.6919(3) 0.0534(5) Uani 0.394(3) 1 d D . P A 2
Cl1C Cl 0.0992(14) 0.4977(7) 0.6876(8) 0.0534(5) Uani 0.139(3) 1 d D . P A 3
Cl2C Cl 0.2496(14) 0.3985(7) 0.7672(10) 0.0534(5) Uani 0.139(3) 1 d D . P A 3
C25 C 0.4397(7) 0.5015(4) 0.5919(5) 0.0701(19) Uani 1 1 d D . . . .
H25B H 0.3336 0.4954 0.5880 0.084 Uiso 0.263(3) 1 calc R U P B 1
H25A H 0.4807 0.4554 0.5738 0.084 Uiso 0.263(3) 1 calc R U P B 1
H25D H 0.4723 0.4610 0.5546 0.084 Uiso 0.130(3) 1 calc R U P B 2
H25C H 0.3463 0.4877 0.6133 0.084 Uiso 0.130(3) 1 calc R U P B 2
H25E H 0.4592 0.4674 0.5411 0.084 Uiso 0.160(3) 1 calc R U P B 3
H25F H 0.3859 0.4759 0.6380 0.084 Uiso 0.160(3) 1 calc R U P B 3
H25G H 0.4455 0.4744 0.5318 0.084 Uiso 0.238(3) 1 calc R U P B 4
H25H H 0.4275 0.4668 0.6436 0.084 Uiso 0.238(3) 1 calc R U P B 4
H25I H 0.4167 0.4773 0.5290 0.084 Uiso 0.111(3) 1 calc R U P B 5
H25J H 0.4602 0.4654 0.6435 0.084 Uiso 0.111(3) 1 calc R U P B 5
H25K H 0.4973 0.4670 0.6347 0.084 Uiso 0.097(2) 1 calc R U P B 6
H25L H 0.3543 0.4755 0.5600 0.084 Uiso 0.097(2) 1 calc R U P B 6
Cl3A Cl 0.4763(7) 0.5684(3) 0.5038(4) 0.0509(6) Uani 0.263(3) 1 d D . P B 1
Cl4A Cl 0.5043(7) 0.5190(3) 0.7052(4) 0.0509(6) Uani 0.263(3) 1 d D . P B 1
Cl3B Cl 0.4106(15) 0.5740(6) 0.5165(8) 0.0509(6) Uani 0.130(3) 1 d D . P B 2
Cl4B Cl 0.5657(15) 0.5142(7) 0.6936(8) 0.0509(6) Uani 0.130(3) 1 d D . P B 2
Cl3C Cl 0.3320(11) 0.5728(5) 0.5389(6) 0.0509(6) Uani 0.160(3) 1 d D . P B 3
Cl4C Cl 0.6146(10) 0.5343(6) 0.6562(8) 0.0509(6) Uani 0.160(3) 1 d D . P B 3
Cl3D Cl 0.2902(7) 0.5580(4) 0.5757(6) 0.0509(6) Uani 0.238(3) 1 d D . P B 4
Cl4D Cl 0.6120(7) 0.5521(4) 0.6245(6) 0.0509(6) Uani 0.238(3) 1 d D . P B 4
Cl3E Cl 0.2967(14) 0.5631(7) 0.6161(11) 0.0509(6) Uani 0.111(3) 1 d D . P B 5
Cl4E Cl 0.5885(15) 0.5655(8) 0.5915(11) 0.0509(6) Uani 0.111(3) 1 d D . P B 5
Cl3F Cl 0.3746(15) 0.5714(8) 0.6683(9) 0.0509(6) Uani 0.097(2) 1 d D . P B 6
Cl4F Cl 0.5361(15) 0.5257(9) 0.5100(9) 0.0509(6) Uani 0.097(2) 1 d D . P B 6


_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
Br1 Fe1 2.3819(6) . ?
Br2 Fe1 2.3915(6) . ?
Fe1 N1 2.090(3) . ?
Fe1 P1 2.3998(9) . ?
Fe2 C2A 2.032(3) . ?
Fe2 C10A 2.035(4) . ?
Fe2 C9A 2.037(4) . ?
Fe2 C3A 2.041(3) . ?
Fe2 C6A 2.042(3) . ?
Fe2 C4A 2.045(3) . ?
Fe2 C8A 2.048(4) . ?
Fe2 C11A 2.054(4) . ?
Fe2 C5A 2.060(3) . ?
Fe2 C7A 2.066(4) . ?
Fe3 C2B 2.018(3) . ?
Fe3 C8B 2.035(4) . ?
Fe3 C10B 2.039(4) . ?
Fe3 C6B 2.039(3) . ?
Fe3 C3B 2.039(3) . ?
Fe3 C9B 2.042(4) . ?
Fe3 C7B 2.045(4) . ?
Fe3 C11B 2.046(4) . ?
Fe3 C4B 2.048(3) . ?
Fe3 C5B 2.048(3) . ?
P1 C3A 1.790(3) . ?
P1 C12A 1.813(3) . ?
P1 C18A 1.819(3) . ?
P2 C3B 1.814(3) . ?
P2 C18B 1.834(3) . ?
P2 C12B 1.839(4) . ?
N1 C1A 1.289(4) . ?
N1 C1B 1.489(4) . ?
C1A C2A 1.447(4) . ?
C1B C2B 1.501(4) . ?
C2A C6A 1.442(4) . ?
C2A C3A 1.448(4) . ?
C2B C6B 1.419(4) . ?
C2B C3B 1.454(4) . ?
C3A C4A 1.434(4) . ?
C3B C4B 1.436(5) . ?
C4A C5A 1.416(5) . ?
C4B C5B 1.432(5) . ?
C5A C6A 1.411(5) . ?
C5B C6B 1.429(4) . ?
C7A C8A 1.419(6) . ?
C7A C11A 1.425(6) . ?
C7B C8B 1.395(7) . ?
C7B C11B 1.413(7) . ?
C8A C9A 1.417(7) . ?
C8B C9B 1.412(6) . ?
C9A C10A 1.416(7) . ?
C9B C10B 1.404(7) . ?
C10A C11A 1.414(6) . ?
C10B C11B 1.432(6) . ?
C12A C13A 1.391(4) . ?
C12A C17A 1.399(5) . ?
C12B C13B 1.392(5) . ?
C12B C17B 1.397(5) . ?
C13A C14A 1.397(5) . ?
C13B C14B 1.394(6) . ?
C14A C15A 1.377(6) . ?
C14B C15B 1.390(6) . ?
C15A C16A 1.389(6) . ?
C15B C16B 1.387(6) . ?
C16A C17A 1.393(5) . ?
C16B C17B 1.388(5) . ?
C18A C19A 1.393(4) . ?
C18A C23A 1.397(4) . ?
C18B C23B 1.399(5) . ?
C18B C19B 1.403(5) . ?
C19A C20A 1.399(5) . ?
C19B C20B 1.391(5) . ?
C20A C21A 1.389(5) . ?
C20B C21B 1.386(6) . ?
C21A C22A 1.375(6) . ?
C21B C22B 1.385(5) . ?
C22A C23A 1.392(5) . ?
C22B C23B 1.398(5) . ?
C24 Cl1C 1.702(12) . ?
C24 Cl1B 1.715(7) . ?
C24 Cl2A 1.759(10) . ?
C24 Cl2B 1.763(10) . ?
C24 Cl2C 1.796(14) . ?
C24 Cl1A 1.823(6) . ?
C25 Cl4F 1.609(13) . ?
C25 Cl4A 1.655(8) . ?
C25 Cl3B 1.721(12) . ?
C25 Cl3D 1.741(9) . ?
C25 Cl4B 1.741(11) . ?
C25 Cl3C 1.775(11) . ?
C25 Cl3A 1.820(8) . ?
C25 Cl3E 1.827(13) . ?
C25 Cl4E 1.833(13) . ?
C25 Cl3F 1.841(14) . ?
C25 Cl4C 1.862(11) . ?
C25 Cl4D 1.869(9) . ?

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 Fe1 Br1 115.46(8) . . ?
N1 Fe1 Br2 102.09(7) . . ?
Br1 Fe1 Br2 118.33(2) . . ?
N1 Fe1 P1 95.16(8) . . ?
Br1 Fe1 P1 110.42(3) . . ?
Br2 Fe1 P1 112.84(3) . . ?
C2A Fe2 C10A 122.06(17) . . ?
C2A Fe2 C9A 156.23(18) . . ?
C10A Fe2 C9A 40.7(2) . . ?
C2A Fe2 C3A 41.65(12) . . ?
C10A Fe2 C3A 160.85(16) . . ?
C9A Fe2 C3A 158.28(18) . . ?
C2A Fe2 C6A 41.46(12) . . ?
C10A Fe2 C6A 104.52(16) . . ?
C9A Fe2 C6A 118.34(17) . . ?
C3A Fe2 C6A 69.52(12) . . ?
C2A Fe2 C4A 69.21(13) . . ?
C10A Fe2 C4A 155.14(16) . . ?
C9A Fe2 C4A 120.13(17) . . ?
C3A Fe2 C4A 41.10(12) . . ?
C6A Fe2 C4A 68.29(14) . . ?
C2A Fe2 C8A 162.52(17) . . ?
C10A Fe2 C8A 68.4(2) . . ?
C9A Fe2 C8A 40.6(2) . . ?
C3A Fe2 C8A 124.68(17) . . ?
C6A Fe2 C8A 154.76(17) . . ?
C4A Fe2 C8A 107.47(17) . . ?
C2A Fe2 C11A 109.74(15) . . ?
C10A Fe2 C11A 40.47(16) . . ?
C9A Fe2 C11A 68.10(18) . . ?
C3A Fe2 C11A 126.68(14) . . ?
C6A Fe2 C11A 123.07(16) . . ?
C4A Fe2 C11A 162.77(15) . . ?
C8A Fe2 C11A 68.06(18) . . ?
C2A Fe2 C5A 68.89(13) . . ?
C10A Fe2 C5A 119.00(16) . . ?
C9A Fe2 C5A 103.32(16) . . ?
C3A Fe2 C5A 68.87(13) . . ?
C6A Fe2 C5A 40.25(14) . . ?
C4A Fe2 C5A 40.35(14) . . ?
C8A Fe2 C5A 120.42(17) . . ?
C11A Fe2 C5A 156.55(16) . . ?
C2A Fe2 C7A 126.75(15) . . ?
C10A Fe2 C7A 68.14(17) . . ?
C9A Fe2 C7A 68.03(18) . . ?
C3A Fe2 C7A 111.49(14) . . ?
C6A Fe2 C7A 161.35(17) . . ?
C4A Fe2 C7A 125.52(16) . . ?
C8A Fe2 C7A 40.35(18) . . ?
C11A Fe2 C7A 40.46(18) . . ?
C5A Fe2 C7A 158.38(17) . . ?
C2B Fe3 C8B 121.09(16) . . ?
C2B Fe3 C10B 160.45(16) . . ?
C8B Fe3 C10B 68.01(18) . . ?
C2B Fe3 C6B 40.92(13) . . ?
C8B Fe3 C6B 156.21(16) . . ?
C10B Fe3 C6B 124.09(17) . . ?
C2B Fe3 C3B 41.98(12) . . ?
C8B Fe3 C3B 107.60(16) . . ?
C10B Fe3 C3B 156.47(16) . . ?
C6B Fe3 C3B 69.50(13) . . ?
C2B Fe3 C9B 157.19(16) . . ?
C8B Fe3 C9B 40.54(18) . . ?
C10B Fe3 C9B 40.25(19) . . ?
C6B Fe3 C9B 161.11(16) . . ?
C3B Fe3 C9B 121.37(16) . . ?
C2B Fe3 C7B 106.97(15) . . ?
C8B Fe3 C7B 39.98(18) . . ?
C10B Fe3 C7B 67.97(18) . . ?
C6B Fe3 C7B 121.00(16) . . ?
C3B Fe3 C7B 124.49(16) . . ?
C9B Fe3 C7B 67.63(17) . . ?
C2B Fe3 C11B 122.89(15) . . ?
C8B Fe3 C11B 68.11(19) . . ?
C10B Fe3 C11B 41.06(17) . . ?
C6B Fe3 C11B 106.49(16) . . ?
C3B Fe3 C11B 160.87(15) . . ?
C9B Fe3 C11B 68.35(18) . . ?
C7B Fe3 C11B 40.41(19) . . ?
C2B Fe3 C4B 69.60(12) . . ?
C8B Fe3 C4B 125.40(16) . . ?
C10B Fe3 C4B 121.18(15) . . ?
C6B Fe3 C4B 68.84(13) . . ?
C3B Fe3 C4B 41.15(13) . . ?
C9B Fe3 C4B 108.20(15) . . ?
C7B Fe3 C4B 161.79(17) . . ?
C11B Fe3 C4B 156.44(16) . . ?
C2B Fe3 C5B 69.37(13) . . ?
C8B Fe3 C5B 161.99(16) . . ?
C10B Fe3 C5B 107.18(16) . . ?
C6B Fe3 C5B 40.92(13) . . ?
C3B Fe3 C5B 69.47(13) . . ?
C9B Fe3 C5B 124.72(16) . . ?
C7B Fe3 C5B 156.13(17) . . ?
C11B Fe3 C5B 120.49(16) . . ?
C4B Fe3 C5B 40.93(13) . . ?
C3A P1 C12A 104.35(14) . . ?
C3A P1 C18A 103.49(14) . . ?
C12A P1 C18A 104.70(15) . . ?
C3A P1 Fe1 105.49(10) . . ?
C12A P1 Fe1 123.16(11) . . ?
C18A P1 Fe1 113.65(10) . . ?
C3B P2 C18B 103.02(15) . . ?
C3B P2 C12B 102.33(15) . . ?
C18B P2 C12B 99.69(15) . . ?
C1A N1 C1B 115.1(3) . . ?
C1A N1 Fe1 127.5(2) . . ?
C1B N1 Fe1 115.01(19) . . ?
N1 C1A C2A 127.5(3) . . ?
N1 C1B C2B 112.8(2) . . ?
C6A C2A C1A 121.0(3) . . ?
C6A C2A C3A 107.3(3) . . ?
C1A C2A C3A 131.5(3) . . ?
C6A C2A Fe2 69.63(18) . . ?
C1A C2A Fe2 121.8(2) . . ?
C3A C2A Fe2 69.51(17) . . ?
C6B C2B C3B 108.1(3) . . ?
C6B C2B C1B 125.5(3) . . ?
C3B C2B C1B 126.3(3) . . ?
C6B C2B Fe3 70.32(18) . . ?
C3B C2B Fe3 69.79(17) . . ?
C1B C2B Fe3 123.5(2) . . ?
C4A C3A C2A 106.9(3) . . ?
C4A C3A P1 127.8(2) . . ?
C2A C3A P1 124.8(2) . . ?
C4A C3A Fe2 69.63(18) . . ?
C2A C3A Fe2 68.85(17) . . ?
P1 C3A Fe2 132.57(16) . . ?
C4B C3B C2B 106.8(3) . . ?
C4B C3B P2 128.3(2) . . ?
C2B C3B P2 124.6(2) . . ?
C4B C3B Fe3 69.73(17) . . ?
C2B C3B Fe3 68.23(17) . . ?
P2 C3B Fe3 122.99(16) . . ?
C5A C4A C3A 108.9(3) . . ?
C5A C4A Fe2 70.4(2) . . ?
C3A C4A Fe2 69.27(18) . . ?
C5B C4B C3B 108.6(3) . . ?
C5B C4B Fe3 69.57(18) . . ?
C3B C4B Fe3 69.13(17) . . ?
C6A C5A C4A 108.5(3) . . ?
C6A C5A Fe2 69.16(19) . . ?
C4A C5A Fe2 69.26(19) . . ?
C6B C5B C4B 107.7(3) . . ?
C6B C5B Fe3 69.19(18) . . ?
C4B C5B Fe3 69.50(18) . . ?
C5A C6A C2A 108.4(3) . . ?
C5A C6A Fe2 70.59(19) . . ?
C2A C6A Fe2 68.91(17) . . ?
C2B C6B C5B 108.8(3) . . ?
C2B C6B Fe3 68.75(18) . . ?
C5B C6B Fe3 69.90(18) . . ?
C8A C7A C11A 107.7(4) . . ?
C8A C7A Fe2 69.1(2) . . ?
C11A C7A Fe2 69.3(2) . . ?
C8B C7B C11B 109.0(4) . . ?
C8B C7B Fe3 69.6(2) . . ?
C11B C7B Fe3 69.8(2) . . ?
C9A C8A C7A 108.1(4) . . ?
C9A C8A Fe2 69.3(2) . . ?
C7A C8A Fe2 70.5(2) . . ?
C7B C8B C9B 108.2(4) . . ?
C7B C8B Fe3 70.4(3) . . ?
C9B C8B Fe3 70.0(2) . . ?
C10A C9A C8A 108.1(4) . . ?
C10A C9A Fe2 69.6(2) . . ?
C8A C9A Fe2 70.1(2) . . ?
C10B C9B C8B 108.0(4) . . ?
C10B C9B Fe3 69.8(2) . . ?
C8B C9B Fe3 69.5(2) . . ?
C11A C10A C9A 108.1(4) . . ?
C11A C10A Fe2 70.5(2) . . ?
C9A C10A Fe2 69.7(2) . . ?
C9B C10B C11B 108.1(4) . . ?
C9B C10B Fe3 70.0(2) . . ?
C11B C10B Fe3 69.7(2) . . ?
C10A C11A C7A 108.0(4) . . ?
C10A C11A Fe2 69.0(2) . . ?
C7A C11A Fe2 70.2(2) . . ?
C7B C11B C10B 106.7(4) . . ?
C7B C11B Fe3 69.8(2) . . ?
C10B C11B Fe3 69.2(2) . . ?
C13A C12A C17A 119.7(3) . . ?
C13A C12A P1 119.0(3) . . ?
C17A C12A P1 121.3(3) . . ?
C13B C12B C17B 118.8(3) . . ?
C13B C12B P2 118.6(3) . . ?
C17B C12B P2 122.5(3) . . ?
C12A C13A C14A 119.9(3) . . ?
C12B C13B C14B 120.4(4) . . ?
C15A C14A C13A 120.3(4) . . ?
C15B C14B C13B 120.1(4) . . ?
C14A C15A C16A 120.1(3) . . ?
C16B C15B C14B 119.9(4) . . ?
C15A C16A C17A 120.1(4) . . ?
C15B C16B C17B 119.9(4) . . ?
C16A C17A C12A 119.8(3) . . ?
C16B C17B C12B 120.9(4) . . ?
C19A C18A C23A 119.2(3) . . ?
C19A C18A P1 118.7(2) . . ?
C23A C18A P1 122.1(2) . . ?
C23B C18B C19B 118.4(3) . . ?
C23B C18B P2 124.5(3) . . ?
C19B C18B P2 117.0(3) . . ?
C18A C19A C20A 120.2(3) . . ?
C20B C19B C18B 120.7(3) . . ?
C21A C20A C19A 119.9(3) . . ?
C21B C20B C19B 120.3(3) . . ?
C22A C21A C20A 120.0(3) . . ?
C22B C21B C20B 119.8(3) . . ?
C21A C22A C23A 120.6(3) . . ?
C21B C22B C23B 120.2(4) . . ?
C22A C23A C18A 120.1(3) . . ?
C22B C23B C18B 120.5(3) . . ?
Cl1B C24 Cl2B 114.5(4) . . ?
Cl1C C24 Cl2C 91.3(7) . . ?
Cl2A C24 Cl1A 113.6(4) . . ?
Cl3B C25 Cl4B 115.5(7) . . ?
Cl4A C25 Cl3A 115.9(5) . . ?
Cl3E C25 Cl4E 99.0(8) . . ?
Cl4F C25 Cl3F 117.9(9) . . ?
Cl3C C25 Cl4C 111.5(6) . . ?
Cl3D C25 Cl4D 111.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B N1 C1A C2A -178.7(3) . . . . ?
Fe1 N1 C1A C2A 19.9(5) . . . . ?
C1A N1 C1B C2B 94.5(3) . . . . ?
Fe1 N1 C1B C2B -101.6(3) . . . . ?
N1 C1A C2A C6A 178.9(3) . . . . ?
N1 C1A C2A C3A -7.2(6) . . . . ?
N1 C1A C2A Fe2 -97.1(4) . . . . ?
N1 C1B C2B C6B 87.1(4) . . . . ?
N1 C1B C2B C3B -95.8(4) . . . . ?
N1 C1B C2B Fe3 175.8(2) . . . . ?
C6A C2A C3A C4A 0.1(3) . . . . ?
C1A C2A C3A C4A -174.4(3) . . . . ?
Fe2 C2A C3A C4A -59.5(2) . . . . ?
C6A C2A C3A P1 -172.5(2) . . . . ?
C1A C2A C3A P1 13.0(5) . . . . ?
Fe2 C2A C3A P1 127.9(2) . . . . ?
C6A C2A C3A Fe2 59.6(2) . . . . ?
C1A C2A C3A Fe2 -114.9(4) . . . . ?
C12A P1 C3A C4A 34.1(3) . . . . ?
C18A P1 C3A C4A -75.2(3) . . . . ?
Fe1 P1 C3A C4A 165.2(3) . . . . ?
C12A P1 C3A C2A -154.8(3) . . . . ?
C18A P1 C3A C2A 95.9(3) . . . . ?
Fe1 P1 C3A C2A -23.8(3) . . . . ?
C12A P1 C3A Fe2 -62.4(2) . . . . ?
C18A P1 C3A Fe2 -171.7(2) . . . . ?
Fe1 P1 C3A Fe2 68.6(2) . . . . ?
C6B C2B C3B C4B 0.9(3) . . . . ?
C1B C2B C3B C4B -176.7(3) . . . . ?
Fe3 C2B C3B C4B -59.3(2) . . . . ?
C6B C2B C3B P2 176.1(2) . . . . ?
C1B C2B C3B P2 -1.5(4) . . . . ?
Fe3 C2B C3B P2 115.9(2) . . . . ?
C6B C2B C3B Fe3 60.2(2) . . . . ?
C1B C2B C3B Fe3 -117.4(3) . . . . ?
C18B P2 C3B C4B -93.8(3) . . . . ?
C12B P2 C3B C4B 9.3(3) . . . . ?
C18B P2 C3B C2B 92.1(3) . . . . ?
C12B P2 C3B C2B -164.8(3) . . . . ?
C18B P2 C3B Fe3 176.96(18) . . . . ?
C12B P2 C3B Fe3 -79.9(2) . . . . ?
C2A C3A C4A C5A -0.4(4) . . . . ?
P1 C3A C4A C5A 171.9(2) . . . . ?
Fe2 C3A C4A C5A -59.4(2) . . . . ?
C2A C3A C4A Fe2 59.0(2) . . . . ?
P1 C3A C4A Fe2 -128.7(3) . . . . ?
C2B C3B C4B C5B -0.2(3) . . . . ?
P2 C3B C4B C5B -175.1(2) . . . . ?
Fe3 C3B C4B C5B -58.5(2) . . . . ?
C2B C3B C4B Fe3 58.3(2) . . . . ?
P2 C3B C4B Fe3 -116.6(3) . . . . ?
C3A C4A C5A C6A 0.6(4) . . . . ?
Fe2 C4A C5A C6A -58.2(2) . . . . ?
C3A C4A C5A Fe2 58.7(2) . . . . ?
C3B C4B C5B C6B -0.6(4) . . . . ?
Fe3 C4B C5B C6B -58.8(2) . . . . ?
C3B C4B C5B Fe3 58.2(2) . . . . ?
C4A C5A C6A C2A -0.5(4) . . . . ?
Fe2 C5A C6A C2A -58.7(2) . . . . ?
C4A C5A C6A Fe2 58.2(2) . . . . ?
C1A C2A C6A C5A 175.4(3) . . . . ?
C3A C2A C6A C5A 0.2(4) . . . . ?
Fe2 C2A C6A C5A 59.7(2) . . . . ?
C1A C2A C6A Fe2 115.7(3) . . . . ?
C3A C2A C6A Fe2 -59.5(2) . . . . ?
C3B C2B C6B C5B -1.3(3) . . . . ?
C1B C2B C6B C5B 176.3(3) . . . . ?
Fe3 C2B C6B C5B 58.6(2) . . . . ?
C3B C2B C6B Fe3 -59.8(2) . . . . ?
C1B C2B C6B Fe3 117.7(3) . . . . ?
C4B C5B C6B C2B 1.2(4) . . . . ?
Fe3 C5B C6B C2B -57.9(2) . . . . ?
C4B C5B C6B Fe3 59.0(2) . . . . ?
C11A C7A C8A C9A 0.5(4) . . . . ?
Fe2 C7A C8A C9A 59.3(3) . . . . ?
C11A C7A C8A Fe2 -58.8(3) . . . . ?
C11B C7B C8B C9B 1.1(4) . . . . ?
Fe3 C7B C8B C9B 60.0(3) . . . . ?
C11B C7B C8B Fe3 -58.9(3) . . . . ?
C7A C8A C9A C10A -0.7(5) . . . . ?
Fe2 C8A C9A C10A 59.4(3) . . . . ?
C7A C8A C9A Fe2 -60.1(3) . . . . ?
C7B C8B C9B C10B -0.9(4) . . . . ?
Fe3 C8B C9B C10B 59.3(3) . . . . ?
C7B C8B C9B Fe3 -60.3(3) . . . . ?
C8A C9A C10A C11A 0.6(5) . . . . ?
Fe2 C9A C10A C11A 60.3(3) . . . . ?
C8A C9A C10A Fe2 -59.8(3) . . . . ?
C8B C9B C10B C11B 0.4(4) . . . . ?
Fe3 C9B C10B C11B 59.6(3) . . . . ?
C8B C9B C10B Fe3 -59.2(3) . . . . ?
C9A C10A C11A C7A -0.3(4) . . . . ?
Fe2 C10A C11A C7A 59.6(3) . . . . ?
C9A C10A C11A Fe2 -59.9(3) . . . . ?
C8A C7A C11A C10A -0.2(4) . . . . ?
Fe2 C7A C11A C10A -58.8(3) . . . . ?
C8A C7A C11A Fe2 58.7(3) . . . . ?
C8B C7B C11B C10B -0.9(4) . . . . ?
Fe3 C7B C11B C10B -59.6(3) . . . . ?
C8B C7B C11B Fe3 58.8(3) . . . . ?
C9B C10B C11B C7B 0.3(4) . . . . ?
Fe3 C10B C11B C7B 60.0(3) . . . . ?
C9B C10B C11B Fe3 -59.7(3) . . . . ?
C3A P1 C12A C13A 97.6(3) . . . . ?
C18A P1 C12A C13A -154.0(3) . . . . ?
Fe1 P1 C12A C13A -22.2(3) . . . . ?
C3A P1 C12A C17A -80.4(3) . . . . ?
C18A P1 C12A C17A 28.1(3) . . . . ?
Fe1 P1 C12A C17A 159.9(2) . . . . ?
C3B P2 C12B C13B 106.1(3) . . . . ?
C18B P2 C12B C13B -148.1(3) . . . . ?
C3B P2 C12B C17B -75.0(3) . . . . ?
C18B P2 C12B C17B 30.8(3) . . . . ?
C17A C12A C13A C14A 1.9(5) . . . . ?
P1 C12A C13A C14A -176.1(3) . . . . ?
C17B C12B C13B C14B 1.2(5) . . . . ?
P2 C12B C13B C14B -179.8(3) . . . . ?
C12A C13A C14A C15A -1.8(5) . . . . ?
C12B C13B C14B C15B -1.1(6) . . . . ?
C13A C14A C15A C16A 0.9(6) . . . . ?
C13B C14B C15B C16B -0.2(6) . . . . ?
C14A C15A C16A C17A -0.1(6) . . . . ?
C14B C15B C16B C17B 1.5(6) . . . . ?
C15A C16A C17A C12A 0.1(6) . . . . ?
C13A C12A C17A C16A -1.0(5) . . . . ?
P1 C12A C17A C16A 176.9(3) . . . . ?
C15B C16B C17B C12B -1.4(6) . . . . ?
C13B C12B C17B C16B 0.0(5) . . . . ?
P2 C12B C17B C16B -178.9(3) . . . . ?
C3A P1 C18A C19A -169.6(3) . . . . ?
C12A P1 C18A C19A 81.3(3) . . . . ?
Fe1 P1 C18A C19A -55.8(3) . . . . ?
C3A P1 C18A C23A 10.3(3) . . . . ?
C12A P1 C18A C23A -98.7(3) . . . . ?
Fe1 P1 C18A C23A 124.2(3) . . . . ?
C3B P2 C18B C23B -3.7(3) . . . . ?
C12B P2 C18B C23B -108.8(3) . . . . ?
C3B P2 C18B C19B 179.6(3) . . . . ?
C12B P2 C18B C19B 74.4(3) . . . . ?
C23A C18A C19A C20A -0.5(5) . . . . ?
P1 C18A C19A C20A 179.5(3) . . . . ?
C23B C18B C19B C20B 0.2(5) . . . . ?
P2 C18B C19B C20B 177.2(3) . . . . ?
C18A C19A C20A C21A 0.8(6) . . . . ?
C18B C19B C20B C21B -1.5(6) . . . . ?
C19A C20A C21A C22A 0.1(6) . . . . ?
C19B C20B C21B C22B 1.4(6) . . . . ?
C20A C21A C22A C23A -1.3(6) . . . . ?
C20B C21B C22B C23B -0.2(5) . . . . ?
C21A C22A C23A C18A 1.6(5) . . . . ?
C19A C18A C23A C22A -0.7(5) . . . . ?
P1 C18A C23A C22A 179.4(3) . . . . ?
C21B C22B C23B C18B -1.0(5) . . . . ?
C19B C18B C23B C22B 1.0(5) . . . . ?
P2 C18B C23B C22B -175.7(3) . . . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.075


####################################################################### 
# 
# 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_afzi786_p212121
_database_code_depnum_ccdc_archive 'CCDC 1435577'
_audit_update_record             
;
2015-11-06 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            (SFc,SFc)-11a
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H39 Fe2 N P2'
_chemical_formula_sum            'C46 H39 Fe2 N P2'
_chemical_formula_weight         779.42
_chemical_absolute_configuration ad
_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'
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.9187(11)
_cell_length_b                   16.357(2)
_cell_length_c                   28.737(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3722.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1134
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.875
_cell_measurement_theta_min      2.493
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.2041 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.6944.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.076
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.1773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4315
_reflns_number_total             6795
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-0'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 1248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C18A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
P1A: within 1.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) = Uanis(C12A) = Uanis(C18B) = Uanis(C12B)
Uanis(C4B) = Uanis(C5B) = Uanis(C6B) = Uanis(C2B) = Uanis(C3B)
3.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C4B(H4B), C4A(H4A), C5B(H5B), C5A(H5A), C6B(H6B), C6A(H6A),
 C8B(H8B), C7A(H7A), C9B(H9B), C8A(H8A), C10B(H10B), C9A(H9A), C11B(H11B),
 C10A(H10A), C7B(H7B), C11A(H11A), C13B(H13B), C13A(H13A), C14B(H14B),
 C14A(H14A), C15B(H15B), C15A(H15A), C16B(H16B), C16A(H16A), C17B(H17B),
 C17A(H17A), C19B(H19B), C19A(H19A), C20B(H20B), C20A(H20A), C21B(H21B),
 C21A(H21A), C22B(H22B), C22A(H22A), C23B(H23B), C23A(H23A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe3 Fe 0.91572(18) 0.92288(8) 0.44757(5) 0.0160(3) Uani 1 1 d . . . . .
Fe2 Fe 0.72331(17) 0.49043(7) 0.34385(4) 0.0159(3) Uani 1 1 d . . . . .
P1B P 0.7070(3) 0.84509(14) 0.35482(8) 0.0175(6) Uani 1 1 d . . . . .
P1A P 1.0865(3) 0.42480(15) 0.40213(8) 0.0154(6) Uani 1 1 d . U . . .
N1 N 0.8065(10) 0.6643(5) 0.4289(3) 0.029(2) Uani 1 1 d . . . . .
C1B C 0.9097(15) 0.7324(5) 0.4362(4) 0.035(3) Uani 1 1 d . . . . .
H1BA H 0.9769 0.7421 0.4077 0.041 Uiso 1 1 calc R . . . .
H1BB H 0.9897 0.7197 0.4617 0.041 Uiso 1 1 calc R . . . .
C1A C 0.8796(13) 0.5959(5) 0.4190(3) 0.017(2) Uani 1 1 d . . . . .
H1A H 0.9994 0.5941 0.4177 0.021 Uiso 1 1 calc R . . . .
C2B C 0.8183(12) 0.8085(5) 0.4481(3) 0.0179(10) Uani 1 1 d . . . . .
C2A C 0.7848(13) 0.5218(5) 0.4097(3) 0.014(2) Uani 1 1 d . . . . .
C3B C 0.7192(13) 0.8612(5) 0.4177(3) 0.0179(10) Uani 1 1 d . . . . .
C3A C 0.8603(11) 0.4447(5) 0.3978(3) 0.012(2) Uani 1 1 d . . . . .
C4B C 0.6586(11) 0.9267(6) 0.4449(3) 0.0179(10) Uani 1 1 d . . . . .
H4B H 0.5915 0.9708 0.4339 0.022 Uiso 1 1 calc R . . . .
C4A C 0.7270(13) 0.3897(5) 0.3859(3) 0.020(2) Uani 1 1 d . . . . .
H4A H 0.7397 0.3344 0.3764 0.024 Uiso 1 1 calc R . . . .
C5B C 0.7136(12) 0.9164(5) 0.4913(3) 0.0179(10) Uani 1 1 d . . . . .
H5B H 0.6900 0.9524 0.5164 0.022 Uiso 1 1 calc R . . . .
C5A C 0.5712(13) 0.4326(6) 0.3910(3) 0.019(2) Uani 1 1 d . . . . .
H5A H 0.4623 0.4104 0.3853 0.023 Uiso 1 1 calc R . . . .
C6B C 0.8090(12) 0.8440(5) 0.4943(3) 0.0179(10) Uani 1 1 d . . . . .
H6B H 0.8586 0.8222 0.5217 0.022 Uiso 1 1 calc R . . . .
C6A C 0.6043(12) 0.5128(6) 0.4057(3) 0.018(2) Uani 1 1 d . . . . .
H6A H 0.5224 0.5537 0.4120 0.022 Uiso 1 1 calc R . . . .
C8B C 1.0687(13) 0.9682(7) 0.3963(4) 0.032(3) Uani 1 1 d . . . . .
H8B H 1.0534 0.9615 0.3638 0.038 Uiso 1 1 calc R . . . .
C7A C 0.8845(14) 0.5276(6) 0.2923(3) 0.026(3) Uani 1 1 d . . . . .
H7A H 1.0041 0.5297 0.2945 0.032 Uiso 1 1 calc R . . . .
C9B C 1.0043(13) 1.0324(6) 0.4231(4) 0.032(3) Uani 1 1 d . . . . .
H9B H 0.9374 1.0764 0.4119 0.038 Uiso 1 1 calc R . . . .
C8A C 0.7889(14) 0.4606(6) 0.2767(3) 0.027(3) Uani 1 1 d . . . . .
H8A H 0.8323 0.4097 0.2662 0.033 Uiso 1 1 calc R . . . .
C10B C 1.0551(14) 1.0208(6) 0.4693(4) 0.034(3) Uani 1 1 d . . . . .
H10B H 1.0294 1.0556 0.4948 0.041 Uiso 1 1 calc R . . . .
C9A C 0.6145(13) 0.4826(7) 0.2797(3) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.5217 0.4486 0.2716 0.040 Uiso 1 1 calc R . . . .
C11B C 1.1525(13) 0.9472(6) 0.4713(3) 0.027(3) Uani 1 1 d . . . . .
H11B H 1.2025 0.9246 0.4985 0.033 Uiso 1 1 calc R . . . .
C10A C 0.6033(15) 0.5645(6) 0.2968(3) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.5030 0.5949 0.3023 0.036 Uiso 1 1 calc R . . . .
C7B C 1.1614(12) 0.9142(7) 0.4260(4) 0.032(3) Uani 1 1 d . . . . .
H7B H 1.2180 0.8655 0.4170 0.038 Uiso 1 1 calc R . . . .
C11A C 0.7719(15) 0.5913(6) 0.3040(3) 0.025(3) Uani 1 1 d . . . . .
H11A H 0.8039 0.6439 0.3149 0.030 Uiso 1 1 calc R . . . .
C12B C 0.6566(12) 0.9489(5) 0.3340(3) 0.0175(12) Uani 1 1 d . . . . .
C12A C 1.1134(12) 0.3398(5) 0.3615(3) 0.0175(12) Uani 1 1 d . . . . .
C13B C 0.7744(14) 0.9875(6) 0.3049(3) 0.020(2) Uani 1 1 d . . . . .
H13B H 0.8733 0.9593 0.2953 0.024 Uiso 1 1 calc R . . . .
C13A C 1.1785(13) 0.3579(6) 0.3179(3) 0.024(3) Uani 1 1 d . . . . .
H13A H 1.2134 0.4121 0.3111 0.029 Uiso 1 1 calc R . . . .
C14B C 0.7456(14) 1.0673(6) 0.2902(3) 0.029(3) Uani 1 1 d . . . . .
H14B H 0.8250 1.0933 0.2703 0.035 Uiso 1 1 calc R . . . .
C14A C 1.1933(14) 0.2976(7) 0.2842(3) 0.031(3) Uani 1 1 d . . . . .
H14A H 1.2356 0.3111 0.2542 0.037 Uiso 1 1 calc R . . . .
C15B C 0.6044(15) 1.1087(6) 0.3041(3) 0.030(3) Uani 1 1 d . . . . .
H15B H 0.5880 1.1638 0.2945 0.037 Uiso 1 1 calc R . . . .
C15A C 1.1470(13) 0.2181(7) 0.2939(3) 0.033(3) Uani 1 1 d . . . . .
H15A H 1.1591 0.1767 0.2710 0.039 Uiso 1 1 calc R . . . .
C16B C 0.4840(13) 1.0705(7) 0.3322(3) 0.027(3) Uani 1 1 d . . . . .
H16B H 0.3854 1.0990 0.3417 0.032 Uiso 1 1 calc R . . . .
C16A C 1.0829(14) 0.1992(6) 0.3373(3) 0.030(3) Uani 1 1 d . . . . .
H16A H 1.0501 0.1445 0.3440 0.036 Uiso 1 1 calc R . . . .
C17B C 0.5108(12) 0.9901(6) 0.3461(3) 0.026(2) Uani 1 1 d . . . . .
H17B H 0.4275 0.9631 0.3642 0.031 Uiso 1 1 calc R . . . .
C17A C 1.0656(13) 0.2591(5) 0.3716(3) 0.019(2) Uani 1 1 d . . . . .
H17A H 1.0221 0.2454 0.4014 0.023 Uiso 1 1 calc R . . . .
C18B C 0.5019(12) 0.7933(5) 0.3479(3) 0.0175(12) Uani 1 1 d . . . . .
C18A C 1.0933(13) 0.3771(5) 0.4600(3) 0.0175(12) Uani 1 1 d . U . . .
C19B C 0.4506(12) 0.7341(5) 0.3795(3) 0.016(2) Uani 1 1 d . . . . .
H19B H 0.5157 0.7252 0.4068 0.020 Uiso 1 1 calc R . . . .
C19A C 1.2300(14) 0.3265(5) 0.4724(3) 0.022(2) Uani 1 1 d . . . . .
H19A H 1.3130 0.3122 0.4500 0.026 Uiso 1 1 calc R . . . .
C20B C 0.3044(13) 0.6872(6) 0.3720(3) 0.027(3) Uani 1 1 d . . . . .
H20B H 0.2713 0.6466 0.3938 0.032 Uiso 1 1 calc R . . . .
C20A C 1.2423(16) 0.2981(6) 0.5173(3) 0.034(3) Uani 1 1 d . . . . .
H20A H 1.3363 0.2651 0.5255 0.040 Uiso 1 1 calc R . . . .
C21B C 0.2108(15) 0.7010(6) 0.3329(4) 0.032(3) Uani 1 1 d . . . . .
H21B H 0.1115 0.6698 0.3277 0.039 Uiso 1 1 calc R . . . .
C21A C 1.1225(15) 0.3159(6) 0.5508(4) 0.035(3) Uani 1 1 d . . . . .
H21A H 1.1319 0.2941 0.5814 0.042 Uiso 1 1 calc R . . . .
C22B C 0.2578(15) 0.7593(7) 0.3010(4) 0.040(3) Uani 1 1 d . . . . .
H22B H 0.1910 0.7693 0.2741 0.048 Uiso 1 1 calc R . . . .
C22A C 0.9891(13) 0.3659(5) 0.5389(3) 0.020(2) Uani 1 1 d . . . . .
H22A H 0.9079 0.3803 0.5619 0.024 Uiso 1 1 calc R . . . .
C23B C 0.4053(15) 0.8032(7) 0.3089(4) 0.036(3) Uani 1 1 d . . . . .
H23B H 0.4406 0.8419 0.2862 0.043 Uiso 1 1 calc R . . . .
C23A C 0.9718(12) 0.3956(5) 0.4936(3) 0.018(2) Uani 1 1 d . . . . .
H23A H 0.8772 0.4284 0.4856 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe3 C2B 2.024(9) . ?
Fe3 C3B 2.044(10) . ?
Fe3 C4B 2.039(9) . ?
Fe3 C5B 2.038(9) . ?
Fe3 C6B 2.044(9) . ?
Fe3 C8B 2.046(10) . ?
Fe3 C9B 2.048(10) . ?
Fe3 C10B 2.042(10) . ?
Fe3 C11B 2.035(10) . ?
Fe3 C7B 2.047(10) . ?
Fe2 C2A 2.020(8) . ?
Fe2 C3A 2.034(9) . ?
Fe2 C4A 2.044(9) . ?
Fe2 C5A 2.045(9) . ?
Fe2 C6A 2.046(9) . ?
Fe2 C7A 2.049(10) . ?
Fe2 C8A 2.057(9) . ?
Fe2 C9A 2.040(10) . ?
Fe2 C10A 2.049(10) . ?
Fe2 C11A 2.045(9) . ?
P1B C3B 1.828(9) . ?
P1B C12B 1.844(9) . ?
P1B C18B 1.843(10) . ?
P1A C3A 1.825(9) . ?
P1A C12A 1.828(9) . ?
P1A C18A 1.838(9) . ?
N1 C1B 1.397(12) . ?
N1 C1A 1.291(11) . ?
C1B C2B 1.481(12) . ?
C1A C2A 1.450(12) . ?
C2B C3B 1.456(12) . ?
C2B C6B 1.450(12) . ?
C2A C3A 1.438(11) . ?
C2A C6A 1.442(13) . ?
C3B C4B 1.413(12) . ?
C3A C4A 1.428(12) . ?
C4B C5B 1.412(11) . ?
C4A C5A 1.427(13) . ?
C5B C6B 1.407(12) . ?
C5A C6A 1.402(12) . ?
C8B C9B 1.398(14) . ?
C8B C7B 1.431(14) . ?
C7A C8A 1.405(13) . ?
C7A C11A 1.413(13) . ?
C9B C10B 1.400(13) . ?
C8A C9A 1.430(14) . ?
C10B C11B 1.430(14) . ?
C9A C10A 1.430(14) . ?
C11B C7B 1.412(13) . ?
C10A C11A 1.420(16) . ?
C12B C13B 1.403(13) . ?
C12B C17B 1.381(12) . ?
C12A C13A 1.384(12) . ?
C12A C17A 1.403(12) . ?
C13B C14B 1.391(13) . ?
C13A C14A 1.389(13) . ?
C14B C15B 1.367(14) . ?
C14A C15A 1.380(14) . ?
C15B C16B 1.398(14) . ?
C15A C16A 1.382(13) . ?
C16B C17B 1.390(13) . ?
C16A C17A 1.396(12) . ?
C18B C19B 1.389(12) . ?
C18B C23B 1.367(13) . ?
C18A C19A 1.408(13) . ?
C18A C23A 1.395(12) . ?
C19B C20B 1.405(13) . ?
C19A C20A 1.373(11) . ?
C20B C21B 1.365(13) . ?
C20A C21A 1.383(14) . ?
C21B C22B 1.375(13) . ?
C21A C22A 1.379(13) . ?
C22B C23B 1.391(15) . ?
C22A C23A 1.398(12) . ?

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
C2B Fe3 C3B 41.9(3) . . ?
C2B Fe3 C4B 69.4(4) . . ?
C2B Fe3 C5B 69.4(4) . . ?
C2B Fe3 C6B 41.8(3) . . ?
C2B Fe3 C8B 124.5(4) . . ?
C2B Fe3 C9B 160.3(4) . . ?
C2B Fe3 C10B 158.2(4) . . ?
C2B Fe3 C11B 122.0(4) . . ?
C2B Fe3 C7B 107.5(4) . . ?
C3B Fe3 C8B 109.1(4) . . ?
C3B Fe3 C9B 123.2(4) . . ?
C3B Fe3 C7B 124.2(4) . . ?
C4B Fe3 C3B 40.5(4) . . ?
C4B Fe3 C6B 68.3(4) . . ?
C4B Fe3 C8B 123.6(4) . . ?
C4B Fe3 C9B 107.6(4) . . ?
C4B Fe3 C10B 121.8(4) . . ?
C4B Fe3 C7B 160.1(4) . . ?
C5B Fe3 C3B 68.6(4) . . ?
C5B Fe3 C4B 40.5(3) . . ?
C5B Fe3 C6B 40.3(3) . . ?
C5B Fe3 C8B 158.1(4) . . ?
C5B Fe3 C9B 121.7(4) . . ?
C5B Fe3 C10B 106.1(4) . . ?
C5B Fe3 C7B 158.4(4) . . ?
C6B Fe3 C3B 69.5(4) . . ?
C6B Fe3 C8B 161.1(4) . . ?
C6B Fe3 C9B 156.8(4) . . ?
C6B Fe3 C7B 123.2(4) . . ?
C8B Fe3 C9B 39.9(4) . . ?
C8B Fe3 C7B 40.9(4) . . ?
C10B Fe3 C3B 158.0(4) . . ?
C10B Fe3 C6B 121.2(4) . . ?
C10B Fe3 C8B 67.4(4) . . ?
C10B Fe3 C9B 40.0(4) . . ?
C10B Fe3 C7B 68.5(5) . . ?
C11B Fe3 C3B 159.9(4) . . ?
C11B Fe3 C4B 157.9(4) . . ?
C11B Fe3 C5B 121.8(4) . . ?
C11B Fe3 C6B 106.5(4) . . ?
C11B Fe3 C8B 68.0(4) . . ?
C11B Fe3 C9B 68.2(4) . . ?
C11B Fe3 C10B 41.1(4) . . ?
C11B Fe3 C7B 40.5(4) . . ?
C7B Fe3 C9B 68.4(4) . . ?
C2A Fe2 C3A 41.5(3) . . ?
C2A Fe2 C4A 69.4(3) . . ?
C2A Fe2 C5A 68.8(4) . . ?
C2A Fe2 C6A 41.5(4) . . ?
C2A Fe2 C7A 116.9(4) . . ?
C2A Fe2 C8A 151.4(4) . . ?
C2A Fe2 C9A 164.7(4) . . ?
C2A Fe2 C10A 125.4(4) . . ?
C2A Fe2 C11A 105.9(4) . . ?
C3A Fe2 C4A 41.0(3) . . ?
C3A Fe2 C5A 68.8(3) . . ?
C3A Fe2 C6A 69.5(4) . . ?
C3A Fe2 C7A 109.2(4) . . ?
C3A Fe2 C8A 119.5(4) . . ?
C3A Fe2 C9A 153.0(4) . . ?
C3A Fe2 C10A 165.3(4) . . ?
C3A Fe2 C11A 128.6(4) . . ?
C4A Fe2 C5A 40.8(4) . . ?
C4A Fe2 C6A 68.7(4) . . ?
C4A Fe2 C7A 131.2(4) . . ?
C4A Fe2 C8A 111.1(4) . . ?
C4A Fe2 C10A 150.9(4) . . ?
C4A Fe2 C11A 168.3(5) . . ?
C5A Fe2 C6A 40.1(3) . . ?
C5A Fe2 C7A 169.7(4) . . ?
C5A Fe2 C8A 131.3(4) . . ?
C5A Fe2 C10A 115.9(4) . . ?
C5A Fe2 C11A 148.8(4) . . ?
C6A Fe2 C7A 149.7(4) . . ?
C6A Fe2 C8A 167.0(4) . . ?
C6A Fe2 C10A 104.7(4) . . ?
C7A Fe2 C8A 40.0(4) . . ?
C7A Fe2 C10A 68.7(4) . . ?
C9A Fe2 C4A 119.4(4) . . ?
C9A Fe2 C5A 108.7(4) . . ?
C9A Fe2 C6A 127.1(4) . . ?
C9A Fe2 C7A 68.1(4) . . ?
C9A Fe2 C8A 40.9(4) . . ?
C9A Fe2 C10A 40.9(4) . . ?
C9A Fe2 C11A 67.9(4) . . ?
C10A Fe2 C8A 68.8(4) . . ?
C11A Fe2 C6A 115.5(4) . . ?
C11A Fe2 C7A 40.4(4) . . ?
C11A Fe2 C8A 67.6(4) . . ?
C11A Fe2 C10A 40.6(4) . . ?
C3B P1B C12B 101.5(4) . . ?
C3B P1B C18B 102.7(4) . . ?
C18B P1B C12B 101.4(4) . . ?
C3A P1A C12A 101.9(4) . . ?
C3A P1A C18A 99.6(4) . . ?
C12A P1A C18A 104.6(4) . . ?
C1A N1 C1B 117.5(8) . . ?
N1 C1B C2B 114.8(9) . . ?
N1 C1A C2A 122.2(9) . . ?
C1B C2B Fe3 126.1(7) . . ?
C3B C2B Fe3 69.8(5) . . ?
C3B C2B C1B 128.5(9) . . ?
C6B C2B Fe3 69.9(5) . . ?
C6B C2B C1B 124.9(9) . . ?
C6B C2B C3B 106.6(8) . . ?
C1A C2A Fe2 120.6(6) . . ?
C3A C2A Fe2 69.8(5) . . ?
C3A C2A C1A 124.2(8) . . ?
C3A C2A C6A 107.6(8) . . ?
C6A C2A Fe2 70.2(5) . . ?
C6A C2A C1A 127.8(8) . . ?
P1B C3B Fe3 121.8(5) . . ?
C2B C3B Fe3 68.3(5) . . ?
C2B C3B P1B 122.4(7) . . ?
C4B C3B Fe3 69.5(5) . . ?
C4B C3B P1B 129.7(7) . . ?
C4B C3B C2B 107.4(8) . . ?
P1A C3A Fe2 129.9(5) . . ?
C2A C3A Fe2 68.7(5) . . ?
C2A C3A P1A 123.2(7) . . ?
C4A C3A Fe2 69.9(5) . . ?
C4A C3A P1A 129.0(7) . . ?
C4A C3A C2A 107.6(8) . . ?
C3B C4B Fe3 70.0(6) . . ?
C5B C4B Fe3 69.7(5) . . ?
C5B C4B C3B 109.1(8) . . ?
C3A C4A Fe2 69.1(5) . . ?
C5A C4A Fe2 69.6(5) . . ?
C5A C4A C3A 107.8(8) . . ?
C4B C5B Fe3 69.8(5) . . ?
C6B C5B Fe3 70.1(5) . . ?
C6B C5B C4B 108.9(8) . . ?
C4A C5A Fe2 69.6(5) . . ?
C6A C5A Fe2 70.0(5) . . ?
C6A C5A C4A 109.2(9) . . ?
C2B C6B Fe3 68.4(5) . . ?
C5B C6B Fe3 69.6(5) . . ?
C5B C6B C2B 108.0(8) . . ?
C2A C6A Fe2 68.3(5) . . ?
C5A C6A Fe2 69.9(6) . . ?
C5A C6A C2A 107.8(8) . . ?
C9B C8B Fe3 70.1(6) . . ?
C9B C8B C7B 108.8(10) . . ?
C7B C8B Fe3 69.6(5) . . ?
C8A C7A Fe2 70.3(6) . . ?
C8A C7A C11A 108.1(9) . . ?
C11A C7A Fe2 69.7(5) . . ?
C8B C9B Fe3 69.9(6) . . ?
C8B C9B C10B 108.4(10) . . ?
C10B C9B Fe3 69.8(6) . . ?
C7A C8A Fe2 69.7(5) . . ?
C7A C8A C9A 107.7(9) . . ?
C9A C8A Fe2 68.9(6) . . ?
C9B C10B Fe3 70.2(6) . . ?
C9B C10B C11B 108.0(9) . . ?
C11B C10B Fe3 69.2(6) . . ?
C8A C9A Fe2 70.2(6) . . ?
C10A C9A Fe2 69.9(6) . . ?
C10A C9A C8A 108.5(10) . . ?
C10B C11B Fe3 69.7(6) . . ?
C7B C11B Fe3 70.2(6) . . ?
C7B C11B C10B 108.1(9) . . ?
C9A C10A Fe2 69.2(6) . . ?
C11A C10A Fe2 69.6(6) . . ?
C11A C10A C9A 106.3(10) . . ?
C8B C7B Fe3 69.5(6) . . ?
C11B C7B Fe3 69.3(6) . . ?
C11B C7B C8B 106.8(10) . . ?
C7A C11A Fe2 69.9(5) . . ?
C7A C11A C10A 109.4(9) . . ?
C10A C11A Fe2 69.9(6) . . ?
C13B C12B P1B 117.6(7) . . ?
C17B C12B P1B 123.3(8) . . ?
C17B C12B C13B 119.1(9) . . ?
C13A C12A P1A 117.3(7) . . ?
C13A C12A C17A 119.2(8) . . ?
C17A C12A P1A 123.5(7) . . ?
C14B C13B C12B 119.6(10) . . ?
C12A C13A C14A 120.8(9) . . ?
C15B C14B C13B 120.7(10) . . ?
C15A C14A C13A 120.3(9) . . ?
C14B C15B C16B 120.3(10) . . ?
C14A C15A C16A 119.5(9) . . ?
C17B C16B C15B 119.0(10) . . ?
C15A C16A C17A 121.0(9) . . ?
C12B C17B C16B 121.1(10) . . ?
C16A C17A C12A 119.3(9) . . ?
C19B C18B P1B 120.5(7) . . ?
C23B C18B P1B 121.8(8) . . ?
C23B C18B C19B 117.2(9) . . ?
C19A C18A P1A 120.1(7) . . ?
C23A C18A P1A 120.9(7) . . ?
C23A C18A C19A 118.8(8) . . ?
C18B C19B C20B 121.4(9) . . ?
C20A C19A C18A 119.4(9) . . ?
C21B C20B C19B 118.9(9) . . ?
C19A C20A C21A 122.3(10) . . ?
C20B C21B C22B 121.2(10) . . ?
C22A C21A C20A 118.5(10) . . ?
C21B C22B C23B 118.4(10) . . ?
C21A C22A C23A 120.8(10) . . ?
C18B C23B C22B 122.8(10) . . ?
C18A C23A C22A 120.1(9) . . ?

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
Fe3 C2B C3B P1B 114.7(7) . . . . ?
Fe3 C2B C3B C4B -58.7(6) . . . . ?
Fe3 C2B C6B C5B 58.5(6) . . . . ?
Fe3 C3B C4B C5B -58.9(6) . . . . ?
Fe3 C4B C5B C6B -59.3(7) . . . . ?
Fe3 C5B C6B C2B -57.7(6) . . . . ?
Fe3 C8B C9B C10B 59.4(7) . . . . ?
Fe3 C8B C7B C11B -59.6(7) . . . . ?
Fe3 C9B C10B C11B 59.1(7) . . . . ?
Fe3 C10B C11B C7B 60.0(7) . . . . ?
Fe3 C11B C7B C8B 59.7(7) . . . . ?
Fe2 C2A C3A P1A 124.6(7) . . . . ?
Fe2 C2A C3A C4A -59.3(6) . . . . ?
Fe2 C2A C6A C5A 58.9(6) . . . . ?
Fe2 C3A C4A C5A -59.1(6) . . . . ?
Fe2 C4A C5A C6A -58.9(6) . . . . ?
Fe2 C5A C6A C2A -57.9(6) . . . . ?
Fe2 C7A C8A C9A 58.6(7) . . . . ?
Fe2 C7A C11A C10A -58.9(7) . . . . ?
Fe2 C8A C9A C10A 59.6(7) . . . . ?
Fe2 C9A C10A C11A 60.0(7) . . . . ?
Fe2 C10A C11A C7A 58.9(6) . . . . ?
P1B C3B C4B Fe3 -114.9(9) . . . . ?
P1B C3B C4B C5B -173.8(8) . . . . ?
P1B C12B C13B C14B -176.8(7) . . . . ?
P1B C12B C17B C16B 175.3(7) . . . . ?
P1B C18B C19B C20B -172.5(7) . . . . ?
P1B C18B C23B C22B 174.1(9) . . . . ?
P1A C3A C4A Fe2 -125.6(8) . . . . ?
P1A C3A C4A C5A 175.3(7) . . . . ?
P1A C12A C13A C14A -176.2(8) . . . . ?
P1A C12A C17A C16A 176.6(8) . . . . ?
P1A C18A C19A C20A 173.4(8) . . . . ?
P1A C18A C23A C22A -173.0(7) . . . . ?
N1 C1B C2B Fe3 -166.1(7) . . . . ?
N1 C1B C2B C3B -74.1(14) . . . . ?
N1 C1B C2B C6B 104.5(11) . . . . ?
N1 C1A C2A Fe2 93.8(10) . . . . ?
N1 C1A C2A C3A 179.0(9) . . . . ?
N1 C1A C2A C6A 6.0(14) . . . . ?
C1B N1 C1A C2A -178.5(8) . . . . ?
C1B C2B C3B Fe3 -120.7(10) . . . . ?
C1B C2B C3B P1B -5.9(15) . . . . ?
C1B C2B C3B C4B -179.4(10) . . . . ?
C1B C2B C6B Fe3 120.7(10) . . . . ?
C1B C2B C6B C5B 179.1(9) . . . . ?
C1A N1 C1B C2B -179.3(9) . . . . ?
C1A C2A C3A Fe2 -114.0(8) . . . . ?
C1A C2A C3A P1A 10.6(12) . . . . ?
C1A C2A C3A C4A -173.2(8) . . . . ?
C1A C2A C6A Fe2 114.0(9) . . . . ?
C1A C2A C6A C5A 172.9(8) . . . . ?
C2B C3B C4B Fe3 57.9(7) . . . . ?
C2B C3B C4B C5B -0.9(11) . . . . ?
C2A C3A C4A Fe2 58.5(6) . . . . ?
C2A C3A C4A C5A -0.5(10) . . . . ?
C3B P1B C12B C13B 117.1(8) . . . . ?
C3B P1B C12B C17B -62.0(9) . . . . ?
C3B P1B C18B C19B -40.1(8) . . . . ?
C3B P1B C18B C23B 148.5(9) . . . . ?
C3B C2B C6B Fe3 -60.5(6) . . . . ?
C3B C2B C6B C5B -2.0(10) . . . . ?
C3B C4B C5B Fe3 59.0(7) . . . . ?
C3B C4B C5B C6B -0.3(11) . . . . ?
C3A P1A C12A C13A 101.4(8) . . . . ?
C3A P1A C12A C17A -76.1(9) . . . . ?
C3A P1A C18A C19A 158.3(7) . . . . ?
C3A P1A C18A C23A -27.1(8) . . . . ?
C3A C2A C6A Fe2 -60.0(6) . . . . ?
C3A C2A C6A C5A -1.0(10) . . . . ?
C3A C4A C5A Fe2 58.8(6) . . . . ?
C3A C4A C5A C6A -0.1(10) . . . . ?
C4B C5B C6B Fe3 59.2(6) . . . . ?
C4B C5B C6B C2B 1.5(11) . . . . ?
C4A C5A C6A Fe2 58.6(6) . . . . ?
C4A C5A C6A C2A 0.7(10) . . . . ?
C6B C2B C3B Fe3 60.5(6) . . . . ?
C6B C2B C3B P1B 175.3(7) . . . . ?
C6B C2B C3B C4B 1.8(11) . . . . ?
C6A C2A C3A Fe2 60.2(6) . . . . ?
C6A C2A C3A P1A -175.2(6) . . . . ?
C6A C2A C3A C4A 1.0(10) . . . . ?
C8B C9B C10B Fe3 -59.5(7) . . . . ?
C8B C9B C10B C11B -0.4(12) . . . . ?
C7A C8A C9A Fe2 -59.1(7) . . . . ?
C7A C8A C9A C10A 0.5(12) . . . . ?
C9B C8B C7B Fe3 59.3(7) . . . . ?
C9B C8B C7B C11B -0.3(12) . . . . ?
C9B C10B C11B Fe3 -59.7(7) . . . . ?
C9B C10B C11B C7B 0.2(12) . . . . ?
C8A C7A C11A Fe2 60.0(7) . . . . ?
C8A C7A C11A C10A 1.2(11) . . . . ?
C8A C9A C10A Fe2 -59.8(7) . . . . ?
C8A C9A C10A C11A 0.2(11) . . . . ?
C10B C11B C7B Fe3 -59.7(7) . . . . ?
C10B C11B C7B C8B 0.0(11) . . . . ?
C9A C10A C11A Fe2 -59.7(7) . . . . ?
C9A C10A C11A C7A -0.8(11) . . . . ?
C7B C8B C9B Fe3 -59.0(7) . . . . ?
C7B C8B C9B C10B 0.4(12) . . . . ?
C11A C7A C8A Fe2 -59.7(6) . . . . ?
C11A C7A C8A C9A -1.0(11) . . . . ?
C12B P1B C3B Fe3 -71.9(6) . . . . ?
C12B P1B C3B C2B -154.9(8) . . . . ?
C12B P1B C3B C4B 17.0(10) . . . . ?
C12B P1B C18B C19B -144.8(7) . . . . ?
C12B P1B C18B C23B 43.8(9) . . . . ?
C12B C13B C14B C15B 0.5(14) . . . . ?
C12A P1A C3A Fe2 -68.4(6) . . . . ?
C12A P1A C3A C2A -157.3(7) . . . . ?
C12A P1A C3A C4A 27.4(9) . . . . ?
C12A P1A C18A C19A 53.3(8) . . . . ?
C12A P1A C18A C23A -132.1(8) . . . . ?
C12A C13A C14A C15A -1.6(16) . . . . ?
C13B C12B C17B C16B -3.8(14) . . . . ?
C13B C14B C15B C16B -1.9(14) . . . . ?
C13A C12A C17A C16A -0.8(15) . . . . ?
C13A C14A C15A C16A 1.1(17) . . . . ?
C14B C15B C16B C17B 0.5(14) . . . . ?
C14A C15A C16A C17A -0.5(17) . . . . ?
C15B C16B C17B C12B 2.4(14) . . . . ?
C15A C16A C17A C12A 0.4(16) . . . . ?
C17B C12B C13B C14B 2.3(14) . . . . ?
C17A C12A C13A C14A 1.4(15) . . . . ?
C18B P1B C3B Fe3 -176.5(5) . . . . ?
C18B P1B C3B C2B 100.5(8) . . . . ?
C18B P1B C3B C4B -87.7(10) . . . . ?
C18B P1B C12B C13B -137.2(7) . . . . ?
C18B P1B C12B C17B 43.7(9) . . . . ?
C18B C19B C20B C21B -0.6(14) . . . . ?
C18A P1A C3A Fe2 -175.6(6) . . . . ?
C18A P1A C3A C2A 95.4(8) . . . . ?
C18A P1A C3A C4A -79.9(9) . . . . ?
C18A P1A C12A C13A -155.3(8) . . . . ?
C18A P1A C12A C17A 27.2(9) . . . . ?
C18A C19A C20A C21A 1.5(16) . . . . ?
C19B C18B C23B C22B 2.4(16) . . . . ?
C19B C20B C21B C22B 0.4(16) . . . . ?
C19A C18A C23A C22A 1.7(13) . . . . ?
C19A C20A C21A C22A -2.0(15) . . . . ?
C20B C21B C22B C23B 1.1(17) . . . . ?
C20A C21A C22A C23A 2.3(14) . . . . ?
C21B C22B C23B C18B -2.6(18) . . . . ?
C21A C22A C23A C18A -2.2(14) . . . . ?
C23B C18B C19B C20B -0.8(14) . . . . ?
C23A C18A C19A C20A -1.3(14) . . . . ?

