# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef '- 1_MesoP4Fe.cif'
_journal_coden_Cambridge         222

_publ_requested_journal          'Dalton Trans.'

_publ_contact_author_name        'Aaron D. Sadow'
_publ_contact_author_address     
;1605 Gilman Hall
Department of Chemistry
Iowa State University
Ames IA 50011
;
_publ_contact_author_email       sadow@iastate.edu
_publ_contact_author_phone       +1-515-2948069
_publ_contact_author_fax         +1-515-2940105
loop_
_publ_author_name
_publ_author_address
'Jana, Barun'
;1605 Gilman Hall
Department of Chemistry
Iowa State University
Ames IA 50011 USA
;
'Hovey, Megan'
;1605 Gilman Hall
Department of Chemistry
Iowa State University
Ames IA 50011 USA
;
'Ellern, Arkady'
;1605 Gilman Hall
Department of Chemistry
Iowa State University
Ames IA 50011 USA
;
'Pestovsky, Oleg'
;26 Spedding Hall
US DOE Ames Laboratory
Iowa State University
Ames IA 50011 USA
;
'Sadow, Aaron'
;1605 Gilman Hall
Department of Chemistry
Iowa State University
Ames IA 50011 USA
;
'Bakac, Andreja'
;25 Spedding Hall
US DOE Ames Laboratory
Iowa State University
Ames IA 50011 USA
;
_vrf_PLAT731_I                   
;
PROBLEM: Bond Calc 1.52(2), Rep 1.518(2) ...... 9.90 su-Ra
RESPONSE: DFIX constrain was used for THF solvent
#===================================================================
;

_audit_creation_method           'APEX2 v2010.11-3'

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;

data_I
_database_code_depnum_ccdc_archive 'CCDC 890538'
#TrackingRef '- 1_MesoP4Fe.cif'

_audit_creation_method           'APEX2 v2010.11-3'

_chemical_name_systematic        ?
_chemical_name_common            Sad223
_chemical_formula_moiety         'C82 H80 Br4 Fe2 P8, 8(C4 H8 O)'
_chemical_formula_sum            'C114 H144 Br4 Fe2 O8 P8'
_chemical_formula_iupac          ?
_chemical_formula_weight         2321.39
_chemical_melting_point          ?

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

_cell_length_a                   14.726(2)
_cell_length_b                   19.838(3)
_cell_length_c                   20.737(3)
_cell_angle_alpha                84.050(2)
_cell_angle_beta                 84.179(2)
_cell_angle_gamma                71.035(2)
_cell_volume                     5683.5(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6776
_cell_measurement_theta_min      2.1866
_cell_measurement_theta_max      24.9994
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark pink'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408

_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm.
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell
constants were calculated from a set of strong reflections from
the actual data collection.

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in \w with an
exposure time 10 sec per frame. This dataset was corrected for
Lorentz and polarization effects. The absorption correction was
based on a fit of a spherical harmonic function to the empirical
transmission surface as sampled by multiple equivalent
measurements using SADABS software.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            45785
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;

The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
Similarity restrains were applied for non-hydrogen atoms of THF solvent
molecules.

All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients.

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.

;

_reflns_number_total             20362
_reflns_number_gt                12244
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1598
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      1.001
_refine_ls_number_reflns         20362
_refine_ls_number_parameters     1225
_refine_ls_number_restraints     321
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.71533(3) 0.36340(2) 0.08378(2) 0.02769(13) Uani d . 1 . .
Br Br2 0.90447(4) 0.03772(3) -0.14331(3) 0.04918(18) Uani d . 1 . .
Br Br3 0.62852(6) 0.03115(4) -0.11210(4) 0.0675(2) Uani d . 1 . .
Br Br4 0.77422(5) -0.00282(3) -0.28956(3) 0.0597(2) Uani d . 1 . .
C C1 0.4832(3) 0.3595(3) 0.1315(2) 0.0292(12) Uani d . 1 . .
H H1A 0.5168 0.3953 0.1193 0.035 Uiso calc R 1 . .
H H1B 0.4481 0.3573 0.094 0.035 Uiso calc R 1 . .
C C2 0.4110(3) 0.3841(3) 0.1889(3) 0.0334(13) Uani d . 1 . .
H H2A 0.4457 0.3852 0.227 0.04 Uiso calc R 1 . .
H H2B 0.3752 0.3495 0.2003 0.04 Uiso calc R 1 . .
C C3 0.2418(4) 0.4819(3) 0.2428(3) 0.0363(13) Uani d . 1 . .
C C4 0.1423(4) 0.5070(3) 0.2407(3) 0.0444(15) Uani d . 1 . .
H H4 0.115 0.5165 0.1998 0.053 Uiso calc R 1 . .
C C5 0.0819(4) 0.5186(3) 0.2974(3) 0.0520(17) Uani d . 1 . .
H H5 0.0141 0.5361 0.2948 0.062 Uiso calc R 1 . .
C C6 0.1196(5) 0.5049(4) 0.3568(4) 0.0621(19) Uani d . 1 . .
H H6 0.078 0.5122 0.3953 0.075 Uiso calc R 1 . .
C C7 0.2194(5) 0.4800(4) 0.3605(3) 0.064(2) Uani d . 1 . .
H H7 0.2466 0.4707 0.4015 0.077 Uiso calc R 1 . .
C C8 0.2778(4) 0.4693(3) 0.3035(3) 0.0534(17) Uani d . 1 . .
H H8 0.3456 0.4525 0.3061 0.064 Uiso calc R 1 . .
C C9 0.2524(3) 0.4579(3) 0.1096(3) 0.0312(12) Uani d . 1 . .
C C10 0.2170(4) 0.5124(3) 0.0622(3) 0.0408(14) Uani d . 1 . .
H H10 0.2336 0.555 0.0606 0.049 Uiso calc R 1 . .
C C11 0.1583(4) 0.5059(4) 0.0175(3) 0.0524(17) Uani d . 1 . .
H H11 0.1336 0.5444 -0.0139 0.063 Uiso calc R 1 . .
C C12 0.1349(4) 0.4439(4) 0.0177(3) 0.0501(16) Uani d . 1 . .
H H12 0.0936 0.4397 -0.0129 0.06 Uiso calc R 1 . .
C C13 0.1723(4) 0.3881(3) 0.0630(3) 0.0450(15) Uani d . 1 . .
H H13 0.1589 0.3445 0.0622 0.054 Uiso calc R 1 . .
C C14 0.2292(4) 0.3952(3) 0.1095(3) 0.0407(14) Uani d . 1 . .
H H14 0.2525 0.3571 0.1414 0.049 Uiso calc R 1 . .
C C15 0.4935(3) 0.2170(3) 0.1721(2) 0.0280(12) Uani d . 1 . .
C C16 0.4261(3) 0.2169(3) 0.1292(3) 0.0324(12) Uani d . 1 . .
H H16 0.4231 0.2441 0.0885 0.039 Uiso calc R 1 . .
C C17 0.3631(4) 0.1772(3) 0.1457(3) 0.0416(14) Uani d . 1 . .
H H17 0.3181 0.1768 0.1161 0.05 Uiso calc R 1 . .
C C18 0.3666(4) 0.1384(3) 0.2052(3) 0.0442(15) Uani d . 1 . .
H H18 0.3243 0.111 0.2163 0.053 Uiso calc R 1 . .
C C19 0.4303(5) 0.1393(3) 0.2479(3) 0.0509(16) Uani d . 1 . .
H H19 0.4309 0.1138 0.2893 0.061 Uiso calc R 1 . .
C C20 0.4951(4) 0.1777(3) 0.2311(3) 0.0432(15) Uani d . 1 . .
H H20 0.5408 0.1767 0.2608 0.052 Uiso calc R 1 . .
C C21 0.6314(3) 0.1538(2) 0.0191(2) 0.0280(12) Uani d . 1 . .
H H21A 0.5648 0.1611 0.0382 0.034 Uiso calc R 1 . .
H H21B 0.6465 0.1217 -0.0168 0.034 Uiso calc R 1 . .
C C22 0.6966(4) 0.0554(3) 0.1363(3) 0.0324(12) Uani d . 1 . .
C C23 0.6103(4) 0.0414(3) 0.1413(3) 0.0445(15) Uani d . 1 . .
H H23 0.5599 0.0702 0.1156 0.053 Uiso calc R 1 . .
C C24 0.5960(5) -0.0141(3) 0.1834(3) 0.0591(19) Uani d . 1 . .
H H24 0.5366 -0.0237 0.1856 0.071 Uiso calc R 1 . .
C C25 0.6685(5) -0.0555(3) 0.2221(3) 0.0555(18) Uani d . 1 . .
H H25 0.6584 -0.0925 0.2519 0.067 Uiso calc R 1 . .
C C26 0.7563(5) -0.0421(3) 0.2166(3) 0.0548(17) Uani d . 1 . .
H H26 0.8069 -0.0712 0.242 0.066 Uiso calc R 1 . .
C C27 0.7710(4) 0.0133(3) 0.1746(3) 0.0402(14) Uani d . 1 . .
H H27 0.8307 0.0226 0.1718 0.048 Uiso calc R 1 . .
C C28 0.5491(3) 0.3111(3) -0.0245(2) 0.0284(12) Uani d . 1 . .
C C29 0.5573(4) 0.3789(3) -0.0370(2) 0.0309(12) Uani d . 1 . .
H H29 0.6171 0.3861 -0.0331 0.037 Uiso calc R 1 . .
C C30 0.4783(4) 0.4366(3) -0.0551(3) 0.0421(14) Uani d . 1 . .
H H30 0.4845 0.483 -0.0639 0.051 Uiso calc R 1 . .
C C31 0.3910(4) 0.4265(3) -0.0604(3) 0.0440(15) Uani d . 1 . .
H H31 0.3367 0.4661 -0.0718 0.053 Uiso calc R 1 . .
C C32 0.3828(4) 0.3588(3) -0.0491(3) 0.0442(15) Uani d . 1 . .
H H32 0.323 0.3517 -0.0537 0.053 Uiso calc R 1 . .
C C33 0.4610(4) 0.3012(3) -0.0313(2) 0.0316(12) Uani d . 1 . .
H H33 0.4548 0.2548 -0.0235 0.038 Uiso calc R 1 . .
C C34 0.5925(4) 0.2101(3) -0.2602(3) 0.0372(13) Uani d . 1 . .
C C35 0.6060(5) 0.2270(4) -0.3262(3) 0.0636(19) Uani d . 1 . .
H H35 0.6686 0.2248 -0.3446 0.076 Uiso calc R 1 . .
C C36 0.5304(7) 0.2468(5) -0.3658(4) 0.083(3) Uani d . 1 . .
H H36 0.5413 0.2577 -0.411 0.1 Uiso calc R 1 . .
C C37 0.4392(7) 0.2510(4) -0.3399(4) 0.077(2) Uani d . 1 . .
H H37 0.3869 0.2656 -0.3669 0.092 Uiso calc R 1 . .
C C38 0.4241(5) 0.2336(4) -0.2741(4) 0.077(2) Uani d . 1 . .
H H38 0.3613 0.2362 -0.2559 0.092 Uiso calc R 1 . .
C C39 0.5007(5) 0.2124(4) -0.2349(3) 0.064(2) Uani d . 1 . .
H H39 0.4903 0.1993 -0.1901 0.077 Uiso calc R 1 . .
C C40 0.7781(4) 0.2222(3) -0.2488(2) 0.0337(13) Uani d . 1 . .
C C41 0.8600(4) 0.1811(3) -0.2825(3) 0.0491(16) Uani d . 1 . .
H H41 0.8714 0.1312 -0.2835 0.059 Uiso calc R 1 . .
C C42 0.9259(5) 0.2120(4) -0.3149(3) 0.066(2) Uani d . 1 . .
H H42 0.9813 0.1833 -0.3384 0.079 Uiso calc R 1 . .
C C43 0.9115(5) 0.2834(4) -0.3131(3) 0.0558(18) Uani d . 1 . .
H H43 0.9573 0.3041 -0.3345 0.067 Uiso calc R 1 . .
C C44 0.8303(5) 0.3251(3) -0.2801(3) 0.0524(17) Uani d . 1 . .
H H44 0.8195 0.3749 -0.2792 0.063 Uiso calc R 1 . .
C C45 0.7644(4) 0.2947(3) -0.2484(3) 0.0418(14) Uani d . 1 . .
H H45 0.7085 0.3241 -0.2259 0.05 Uiso calc R 1 . .
C C46 0.7168(3) 0.2242(3) -0.0874(2) 0.0300(12) Uani d . 1 . .
H H46A 0.7464 0.262 -0.1016 0.036 Uiso calc R 1 . .
H H46B 0.7685 0.1774 -0.0873 0.036 Uiso calc R 1 . .
C C47 0.6432(3) 0.2259(3) -0.1350(2) 0.0302(12) Uani d . 1 . .
H H47A 0.6077 0.2764 -0.1477 0.036 Uiso calc R 1 . .
H H47B 0.596 0.2041 -0.1121 0.036 Uiso calc R 1 . .
C C48 0.9190(3) 0.2229(3) -0.0279(2) 0.0289(12) Uani d . 1 . .
C C49 0.9641(4) 0.1736(3) -0.0729(3) 0.0398(14) Uani d . 1 . .
H H49 0.9737 0.1243 -0.0616 0.048 Uiso calc R 1 . .
C C50 0.9952(4) 0.1954(4) -0.1342(3) 0.0492(16) Uani d . 1 . .
H H50 1.0257 0.1608 -0.1646 0.059 Uiso calc R 1 . .
C C51 0.9826(4) 0.2659(4) -0.1515(3) 0.0503(16) Uani d . 1 . .
H H51 1.0047 0.2805 -0.1936 0.06 Uiso calc R 1 . .
C C52 0.9380(5) 0.3152(3) -0.1076(3) 0.0547(17) Uani d . 1 . .
H H52 0.9293 0.3643 -0.1193 0.066 Uiso calc R 1 . .
C C53 0.9055(4) 0.2946(3) -0.0466(3) 0.0427(15) Uani d . 1 . .
H H53 0.8734 0.3298 -0.017 0.051 Uiso calc R 1 . .
C C54 0.9155(3) 0.0992(2) 0.0603(3) 0.0296(12) Uani d . 1 . .
H H54A 0.9758 0.0799 0.0329 0.036 Uiso calc R 1 . .
H H54B 0.9272 0.0797 0.1057 0.036 Uiso calc R 1 . .
C C55 0.8356(3) 0.0765(3) 0.0368(3) 0.0295(12) Uani d . 1 . .
H H55A 0.8487 0.0244 0.0462 0.035 Uiso calc R 1 . .
H H55B 0.832 0.0877 -0.0107 0.035 Uiso calc R 1 . .
C C56 0.9709(3) 0.2148(3) 0.0996(2) 0.0274(11) Uani d . 1 . .
C C57 1.0476(4) 0.1596(3) 0.1246(3) 0.0399(14) Uani d . 1 . .
H H57 1.0557 0.1115 0.1171 0.048 Uiso calc R 1 . .
C C58 1.1127(4) 0.1750(3) 0.1608(3) 0.0533(17) Uani d . 1 . .
H H58 1.1639 0.1369 0.1785 0.064 Uiso calc R 1 . .
C C59 1.1036(4) 0.2442(4) 0.1711(3) 0.0487(16) Uani d . 1 . .
H H59 1.148 0.254 0.1959 0.058 Uiso calc R 1 . .
C C60 1.0300(4) 0.2990(3) 0.1454(3) 0.0420(14) Uani d . 1 . .
H H60 1.0242 0.347 0.1518 0.05 Uiso calc R 1 . .
C C61 0.9638(4) 0.2851(3) 0.1101(3) 0.0339(13) Uani d . 1 . .
H H61 0.913 0.3238 0.0927 0.041 Uiso calc R 1 . .
C C62 0.6232(3) 0.2794(3) 0.2240(2) 0.0260(11) Uani d . 1 . .
H H62A 0.6128 0.3298 0.232 0.031 Uiso calc R 1 . .
H H62B 0.5975 0.2552 0.2623 0.031 Uiso calc R 1 . .
C C63 0.7896(4) 0.1501(3) 0.2554(2) 0.0289(12) Uani d . 1 . .
C C64 0.7325(4) 0.1303(3) 0.3061(3) 0.0455(15) Uani d . 1 . .
H H64 0.6667 0.1582 0.3126 0.055 Uiso calc R 1 . .
C C65 0.7702(5) 0.0703(3) 0.3474(3) 0.0524(17) Uani d . 1 . .
H H65 0.7299 0.0565 0.3813 0.063 Uiso calc R 1 . .
C C66 0.8659(5) 0.0305(3) 0.3397(3) 0.0525(17) Uani d . 1 . .
H H66 0.8915 -0.0106 0.3682 0.063 Uiso calc R 1 . .
C C67 0.9242(4) 0.0501(3) 0.2907(3) 0.0458(15) Uani d . 1 . .
H H67 0.9906 0.0232 0.2857 0.055 Uiso calc R 1 . .
C C68 0.8857(4) 0.1094(3) 0.2487(3) 0.0353(13) Uani d . 1 . .
H H68 0.9262 0.1224 0.2145 0.042 Uiso calc R 1 . .
C C69 0.8149(4) 0.2846(3) 0.2338(2) 0.0304(12) Uani d . 1 . .
H H69A 0.8849 0.2588 0.2297 0.037 Uiso calc R 1 . .
H H69B 0.8032 0.3309 0.2076 0.037 Uiso calc R 1 . .
C C70 0.7835(4) 0.2986(3) 0.3051(3) 0.0361(13) Uani d . 1 . .
H H70A 0.8019 0.2528 0.3322 0.043 Uiso calc R 1 . .
H H70B 0.7126 0.32 0.3102 0.043 Uiso calc R 1 . .
C C71 0.8018(4) 0.3564(3) 0.4203(3) 0.0425(14) Uani d . 1 . .
C C72 0.7067(5) 0.3601(4) 0.4417(3) 0.069(2) Uani d . 1 . .
H H72 0.6628 0.3603 0.4111 0.083 Uiso calc R 1 . .
C C73 0.6772(6) 0.3633(5) 0.5064(4) 0.088(3) Uani d . 1 . .
H H73 0.6127 0.366 0.5204 0.105 Uiso calc R 1 . .
C C74 0.7400(7) 0.3625(5) 0.5512(4) 0.083(3) Uani d . 1 . .
H H74 0.7196 0.363 0.5962 0.1 Uiso calc R 1 . .
C C75 0.8313(6) 0.3610(4) 0.5313(4) 0.074(2) Uani d . 1 . .
H H75 0.8741 0.3623 0.5622 0.089 Uiso calc R 1 . .
C C76 0.8619(5) 0.3576(4) 0.4665(3) 0.0586(18) Uani d . 1 . .
H H76 0.9262 0.356 0.4533 0.07 Uiso calc R 1 . .
C C77 0.9673(4) 0.3058(3) 0.3344(3) 0.0407(14) Uani d . 1 . .
C C78 1.0009(4) 0.2323(3) 0.3423(3) 0.0495(16) Uani d . 1 . .
H H78 0.9566 0.2061 0.3467 0.059 Uiso calc R 1 . .
C C79 1.0990(6) 0.1960(4) 0.3439(3) 0.071(2) Uani d . 1 . .
H H79 1.1217 0.1452 0.349 0.086 Uiso calc R 1 . .
C C80 1.1641(6) 0.2346(6) 0.3381(4) 0.082(3) Uani d . 1 . .
H H80 1.2311 0.2101 0.3397 0.099 Uiso calc R 1 . .
C C81 1.1317(6) 0.3076(5) 0.3300(4) 0.082(3) Uani d . 1 . .
H H81 1.1762 0.3336 0.326 0.098 Uiso calc R 1 . .
C C82 1.0344(5) 0.3436(4) 0.3276(3) 0.0582(18) Uani d . 1 . .
H H82 1.0125 0.3942 0.3214 0.07 Uiso calc R 1 . .
C C83 0.3720(9) 1.0272(7) 0.4262(6) 0.138(4) Uani d U 1 . .
H H83A 0.321 1.0487 0.3956 0.166 Uiso calc R 1 . .
H H83B 0.3436 1.0362 0.4711 0.166 Uiso calc R 1 . .
C C84 0.4162(9) 0.9493(7) 0.4191(6) 0.141(4) Uani d U 1 . .
H H84A 0.4365 0.923 0.4612 0.169 Uiso calc R 1 . .
H H84B 0.371 0.9294 0.4016 0.169 Uiso calc R 1 . .
C C85 0.4985(9) 0.9460(6) 0.3734(6) 0.143(4) Uani d U 1 . .
H H85A 0.5491 0.8991 0.3788 0.172 Uiso calc R 1 . .
H H85B 0.4794 0.9537 0.3281 0.172 Uiso calc R 1 . .
C C86 0.5327(9) 1.0029(6) 0.3886(6) 0.126(3) Uani d U 1 . .
H H86A 0.5796 0.9857 0.4224 0.151 Uiso calc R 1 . .
H H86B 0.5638 1.0215 0.3494 0.151 Uiso calc R 1 . .
C C87 0.0631(12) 0.8563(8) 0.5022(8) 0.194(5) Uani d U 1 . .
H H87A 0.024 0.8717 0.5429 0.232 Uiso calc R 1 . .
H H87B 0.056 0.8102 0.4935 0.232 Uiso calc R 1 . .
C C88 0.1586(12) 0.8452(9) 0.5115(8) 0.191(5) Uani d U 1 . .
H H88A 0.1995 0.7977 0.4983 0.229 Uiso calc R 1 . .
H H88B 0.167 0.8486 0.5577 0.229 Uiso calc R 1 . .
C C89 0.1831(11) 0.9020(10) 0.4705(7) 0.185(5) Uani d U 1 . .
H H89A 0.1963 0.936 0.497 0.222 Uiso calc R 1 . .
H H89B 0.2399 0.8821 0.4402 0.222 Uiso calc R 1 . .
C C90 0.0962(9) 0.9366(7) 0.4351(6) 0.149(4) Uani d U 1 . .
H H90A 0.071 0.9878 0.4439 0.179 Uiso calc R 1 . .
H H90B 0.1138 0.934 0.3878 0.179 Uiso calc R 1 . .
C C91 0.3206(9) 0.4309(7) 0.5495(5) 0.137(4) Uani d U 1 . .
H H91A 0.3167 0.478 0.5265 0.164 Uiso calc R 1 . .
H H91B 0.3893 0.4021 0.5517 0.164 Uiso calc R 1 . .
C C92 0.2729(8) 0.4396(5) 0.6140(5) 0.119(3) Uani d U 1 . .
H H92A 0.2731 0.4847 0.6303 0.143 Uiso calc R 1 . .
H H92B 0.3051 0.3992 0.6447 0.143 Uiso calc R 1 . .
C C93 0.1731(9) 0.4412(6) 0.6065(6) 0.131(4) Uani d U 1 . .
H H93A 0.1579 0.4024 0.635 0.157 Uiso calc R 1 . .
H H93B 0.1266 0.4875 0.6187 0.157 Uiso calc R 1 . .
C C94 0.1673(10) 0.4319(8) 0.5414(6) 0.164(4) Uani d U 1 . .
H H94A 0.1398 0.4784 0.5167 0.197 Uiso calc R 1 . .
H H94B 0.1272 0.4012 0.5375 0.197 Uiso calc R 1 . .
C C95 0.3485(12) 0.1806(8) 0.9359(10) 0.229(6) Uani d DU 1 . .
H H95A 0.4096 0.1905 0.9389 0.275 Uiso calc R 1 . .
H H95B 0.3349 0.1836 0.8897 0.275 Uiso calc R 1 . .
C C96 0.3484(11) 0.1098(8) 0.9714(7) 0.198(6) Uani d DU 1 . .
H H96A 0.3867 0.0689 0.9462 0.237 Uiso calc R 1 . .
H H96B 0.3733 0.1037 1.015 0.237 Uiso calc R 1 . .
C C97 0.2479(10) 0.1177(6) 0.9757(7) 0.152(4) Uani d U 1 . .
H H97A 0.2289 0.0936 1.0166 0.183 Uiso calc R 1 . .
H H97B 0.231 0.098 0.9384 0.183 Uiso calc R 1 . .
C C98 0.1991(8) 0.2005(7) 0.9745(7) 0.156(4) Uani d U 1 . .
H H98A 0.1591 0.2196 0.9371 0.187 Uiso calc R 1 . .
H H98B 0.1604 0.2156 1.0154 0.187 Uiso calc R 1 . .
C C99 0.1886(12) 0.2089(11) 0.6304(9) 0.198(6) Uani d U 1 . .
H H99A 0.2448 0.2231 0.6383 0.238 Uiso calc R 1 . .
H H99B 0.1569 0.198 0.6727 0.238 Uiso calc R 1 . .
C C100 0.2164(13) 0.1514(10) 0.5944(9) 0.210(7) Uani d U 1 . .
H H10A 0.1934 0.1134 0.6179 0.252 Uiso calc R 1 . .
H H10B 0.2876 0.133 0.5901 0.252 Uiso calc R 1 . .
C C101 0.1827(11) 0.1656(9) 0.5331(8) 0.189(5) Uani d U 1 . .
H H10C 0.1461 0.1334 0.5258 0.226 Uiso calc R 1 . .
H H10D 0.2363 0.1602 0.499 0.226 Uiso calc R 1 . .
C C102 0.1219(12) 0.2376(9) 0.5333(7) 0.184(5) Uani d U 1 . .
H H10E 0.1445 0.2666 0.4975 0.22 Uiso calc R 1 . .
H H10F 0.0556 0.24 0.5257 0.22 Uiso calc R 1 . .
C C103 0.1562(8) 0.3771(6) 0.8169(7) 0.156(4) Uani d U 1 . .
H H10G 0.1568 0.3479 0.7809 0.188 Uiso calc R 1 . .
H H10H 0.1743 0.3449 0.8566 0.188 Uiso calc R 1 . .
C C104 0.2217(8) 0.4161(7) 0.8009(6) 0.134(4) Uani d U 1 . .
H H10I 0.2352 0.421 0.7532 0.161 Uiso calc R 1 . .
H H10J 0.2831 0.3915 0.8211 0.161 Uiso calc R 1 . .
C C105 0.1752(7) 0.4857(6) 0.8260(5) 0.114(3) Uani d U 1 . .
H H10K 0.1974 0.4873 0.8691 0.137 Uiso calc R 1 . .
H H10L 0.1892 0.5239 0.796 0.137 Uiso calc R 1 . .
C C106 0.0742(7) 0.4940(5) 0.8308(6) 0.118(3) Uani d U 1 . .
H H10M 0.0432 0.5135 0.8725 0.141 Uiso calc R 1 . .
H H10N 0.0419 0.5269 0.7947 0.141 Uiso calc R 1 . .
C C108 0.4710(7) 0.5667(5) 0.3118(4) 0.104(3) Uani d U 1 . .
H H10O 0.4861 0.6027 0.3347 0.124 Uiso calc R 1 . .
H H10P 0.4002 0.58 0.3111 0.124 Uiso calc R 1 . .
C C109 0.5166(6) 0.5636(4) 0.2445(4) 0.090(3) Uani d U 1 . .
H H10Q 0.4672 0.5778 0.2123 0.108 Uiso calc R 1 . .
H H10R 0.5567 0.5956 0.2369 0.108 Uiso calc R 1 . .
C C110 0.5765(6) 0.4882(4) 0.2401(4) 0.082(2) Uani d U 1 . .
H H11A 0.569 0.4711 0.1984 0.098 Uiso calc R 1 . .
H H11B 0.6453 0.4831 0.2425 0.098 Uiso calc R 1 . .
C C111 0.5102(7) 0.4949(5) 0.3448(4) 0.088(2) Uani d U 1 . .
H H11C 0.5631 0.4929 0.3716 0.105 Uiso calc R 1 . .
H H11D 0.4594 0.4816 0.3732 0.105 Uiso calc R 1 . .
C C112 0.5399(7) 0.2104(6) 0.4356(5) 0.130(4) Uani d U 1 . .
H H11E 0.5804 0.2175 0.4679 0.156 Uiso calc R 1 . .
H H11F 0.5662 0.1602 0.4238 0.156 Uiso calc R 1 . .
C C113 0.4395(7) 0.2255(6) 0.4633(5) 0.126(4) Uani d U 1 . .
H H11G 0.4239 0.1809 0.4765 0.151 Uiso calc R 1 . .
H H11H 0.4266 0.2549 0.501 0.151 Uiso calc R 1 . .
C C114 0.3876(8) 0.2643(7) 0.4091(6) 0.134(4) Uani d U 1 . .
H H11I 0.324 0.2972 0.4237 0.161 Uiso calc R 1 . .
H H11J 0.3783 0.2315 0.3794 0.161 Uiso calc R 1 . .
C C115 0.4493(9) 0.3030(6) 0.3785(5) 0.158(5) Uani d U 1 . .
H H11K 0.435 0.318 0.3326 0.19 Uiso calc R 1 . .
H H11L 0.4419 0.3459 0.4016 0.19 Uiso calc R 1 . .
Fe Fe1 0.72302(5) 0.23460(3) 0.09257(3) 0.02209(17) Uani d . 1 . .
Fe Fe2 0.75384(6) 0.05024(4) -0.18844(4) 0.0394(2) Uani d . 1 . .
O O1 0.4498(7) 1.0561(4) 0.4114(4) 0.132(3) Uani d U 1 . .
O O2 0.0263(6) 0.9063(4) 0.4518(4) 0.131(2) Uani d U 1 . .
O O3 0.2720(8) 0.3956(5) 0.5170(4) 0.162(3) Uani d U 1 . .
O O4 0.2829(8) 0.2188(5) 0.9676(6) 0.205(4) Uani d U 1 . .
O O5 0.1212(8) 0.2659(6) 0.5922(6) 0.183(4) Uani d U 1 . .
O O6 0.0680(5) 0.4251(4) 0.8272(5) 0.173(3) Uani d U 1 . .
O O7 0.5451(4) 0.4481(3) 0.2929(3) 0.0762(14) Uani d U 1 . .
O O8 0.5405(5) 0.2551(4) 0.3825(3) 0.135(3) Uani d U 1 . .
P P1 0.74978(9) 0.23142(7) 0.20081(6) 0.0247(3) Uani d . 1 . .
P P2 0.57328(9) 0.27146(7) 0.14855(6) 0.0243(3) Uani d . 1 . .
P P3 0.65799(9) 0.23829(6) -0.00398(6) 0.0248(3) Uani d . 1 . .
P P4 0.72109(9) 0.12588(6) 0.07981(6) 0.0259(3) Uani d . 1 . .
P P5 0.88035(9) 0.19722(6) 0.05571(6) 0.0254(3) Uani d . 1 . .
P P6 0.69403(10) 0.17937(7) -0.20955(7) 0.0327(3) Uani d . 1 . .
P P7 0.84022(11) 0.35960(8) 0.33304(7) 0.0368(4) Uani d . 1 . .
P P8 0.32457(10) 0.47435(7) 0.16975(7) 0.0342(3) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0254(3) 0.0158(2) 0.0394(3) -0.0041(2) 0.0008(2) -0.0018(2)
Br2 0.0492(4) 0.0255(3) 0.0649(4) 0.0048(3) -0.0186(3) -0.0086(3)
Br3 0.0845(5) 0.0619(5) 0.0688(5) -0.0434(4) 0.0197(4) -0.0204(4)
Br4 0.0875(5) 0.0433(4) 0.0493(4) -0.0210(4) 0.0011(4) -0.0131(3)
C1 0.024(3) 0.024(3) 0.034(3) -0.001(2) -0.001(2) 0.000(2)
C2 0.023(3) 0.028(3) 0.042(3) -0.001(2) 0.002(2) -0.002(2)
C3 0.030(3) 0.025(3) 0.050(4) -0.003(2) 0.006(3) -0.010(3)
C4 0.039(3) 0.031(3) 0.061(4) -0.009(3) 0.011(3) -0.010(3)
C5 0.040(4) 0.044(4) 0.069(5) -0.012(3) 0.019(3) -0.016(3)
C6 0.063(5) 0.051(4) 0.067(5) -0.013(4) 0.024(4) -0.026(4)
C7 0.064(5) 0.068(5) 0.049(4) -0.003(4) 0.000(4) -0.015(4)
C8 0.038(4) 0.055(4) 0.056(4) 0.001(3) 0.004(3) -0.017(3)
C9 0.019(3) 0.026(3) 0.042(3) -0.001(2) 0.007(2) -0.003(2)
C10 0.042(3) 0.024(3) 0.046(4) 0.001(3) 0.003(3) 0.002(3)
C11 0.042(4) 0.055(4) 0.050(4) -0.004(3) -0.006(3) 0.011(3)
C12 0.036(4) 0.064(5) 0.046(4) -0.010(3) -0.001(3) -0.004(3)
C13 0.041(4) 0.049(4) 0.051(4) -0.026(3) 0.012(3) -0.009(3)
C14 0.034(3) 0.034(3) 0.048(4) -0.007(3) 0.006(3) 0.000(3)
C15 0.020(3) 0.026(3) 0.035(3) -0.004(2) 0.001(2) -0.006(2)
C16 0.027(3) 0.032(3) 0.038(3) -0.010(2) 0.001(2) 0.000(2)
C17 0.029(3) 0.045(4) 0.054(4) -0.014(3) -0.002(3) -0.008(3)
C18 0.036(3) 0.040(3) 0.062(4) -0.020(3) 0.002(3) -0.005(3)
C19 0.058(4) 0.045(4) 0.052(4) -0.025(3) 0.001(3) 0.012(3)
C20 0.047(4) 0.045(4) 0.043(4) -0.025(3) -0.008(3) 0.010(3)
C21 0.026(3) 0.022(3) 0.034(3) -0.005(2) 0.001(2) -0.005(2)
C22 0.037(3) 0.016(3) 0.043(3) -0.007(2) 0.000(3) -0.004(2)
C23 0.043(4) 0.024(3) 0.065(4) -0.011(3) -0.002(3) 0.003(3)
C24 0.048(4) 0.032(3) 0.097(6) -0.019(3) 0.010(4) 0.005(4)
C25 0.065(5) 0.032(4) 0.066(5) -0.019(3) 0.009(4) 0.009(3)
C26 0.071(5) 0.037(4) 0.056(4) -0.017(3) -0.017(3) 0.008(3)
C27 0.053(4) 0.030(3) 0.043(4) -0.021(3) -0.009(3) 0.003(3)
C28 0.025(3) 0.029(3) 0.026(3) -0.001(2) 0.003(2) -0.005(2)
C29 0.029(3) 0.025(3) 0.038(3) -0.006(2) -0.008(2) -0.002(2)
C30 0.055(4) 0.025(3) 0.040(4) -0.003(3) -0.007(3) 0.000(3)
C31 0.036(3) 0.037(4) 0.046(4) 0.006(3) -0.006(3) 0.001(3)
C32 0.019(3) 0.065(4) 0.041(4) -0.003(3) -0.004(2) -0.003(3)
C33 0.029(3) 0.036(3) 0.028(3) -0.009(2) -0.001(2) -0.002(2)
C34 0.047(4) 0.023(3) 0.038(3) -0.003(3) -0.007(3) -0.009(2)
C35 0.077(5) 0.071(5) 0.049(4) -0.028(4) -0.017(4) -0.003(4)
C36 0.112(7) 0.100(7) 0.054(5) -0.052(6) -0.047(5) 0.020(4)
C37 0.091(7) 0.049(4) 0.094(7) -0.014(4) -0.059(5) 0.000(4)
C38 0.057(5) 0.085(6) 0.092(6) -0.018(4) -0.026(4) -0.017(5)
C39 0.047(4) 0.090(6) 0.053(4) -0.013(4) -0.015(3) -0.007(4)
C40 0.036(3) 0.026(3) 0.034(3) -0.003(2) -0.002(2) -0.003(2)
C41 0.053(4) 0.038(4) 0.051(4) -0.009(3) 0.008(3) -0.009(3)
C42 0.059(5) 0.062(5) 0.066(5) -0.013(4) 0.025(4) -0.004(4)
C43 0.056(4) 0.068(5) 0.046(4) -0.029(4) 0.000(3) 0.009(4)
C44 0.075(5) 0.038(4) 0.047(4) -0.023(3) -0.005(4) 0.001(3)
C45 0.048(4) 0.034(3) 0.039(3) -0.010(3) 0.001(3) 0.001(3)
C46 0.025(3) 0.020(3) 0.039(3) -0.002(2) 0.004(2) -0.002(2)
C47 0.027(3) 0.023(3) 0.035(3) -0.001(2) 0.000(2) -0.002(2)
C48 0.019(3) 0.033(3) 0.030(3) -0.004(2) 0.003(2) 0.000(2)
C49 0.037(3) 0.031(3) 0.050(4) -0.010(3) 0.011(3) -0.009(3)
C50 0.046(4) 0.059(4) 0.041(4) -0.017(3) 0.017(3) -0.019(3)
C51 0.046(4) 0.066(5) 0.036(4) -0.019(3) 0.005(3) 0.007(3)
C52 0.059(4) 0.041(4) 0.048(4) -0.002(3) 0.008(3) 0.009(3)
C53 0.046(4) 0.026(3) 0.041(4) 0.005(3) 0.010(3) 0.000(3)
C54 0.027(3) 0.017(3) 0.041(3) -0.002(2) 0.002(2) -0.003(2)
C55 0.028(3) 0.017(3) 0.040(3) -0.001(2) -0.003(2) -0.003(2)
C56 0.022(3) 0.025(3) 0.034(3) -0.008(2) 0.003(2) 0.002(2)
C57 0.030(3) 0.029(3) 0.060(4) -0.011(3) -0.006(3) 0.005(3)
C58 0.039(4) 0.050(4) 0.074(5) -0.019(3) -0.025(3) 0.016(3)
C59 0.036(4) 0.067(5) 0.054(4) -0.033(3) -0.013(3) 0.009(3)
C60 0.036(3) 0.047(4) 0.051(4) -0.024(3) 0.010(3) -0.013(3)
C61 0.022(3) 0.030(3) 0.046(3) -0.006(2) 0.006(2) -0.006(3)
C62 0.023(3) 0.019(3) 0.034(3) -0.005(2) 0.003(2) -0.004(2)
C63 0.030(3) 0.027(3) 0.029(3) -0.007(2) -0.004(2) -0.002(2)
C64 0.034(3) 0.045(4) 0.051(4) -0.008(3) -0.002(3) 0.007(3)
C65 0.055(4) 0.053(4) 0.044(4) -0.020(3) -0.003(3) 0.022(3)
C66 0.049(4) 0.037(4) 0.058(4) 0.003(3) -0.013(3) 0.009(3)
C67 0.040(3) 0.037(3) 0.048(4) 0.005(3) -0.003(3) -0.003(3)
C68 0.028(3) 0.034(3) 0.037(3) 0.000(2) 0.002(2) -0.004(3)
C69 0.029(3) 0.024(3) 0.039(3) -0.011(2) 0.002(2) -0.002(2)
C70 0.034(3) 0.039(3) 0.037(3) -0.014(3) -0.002(2) -0.007(3)
C71 0.050(4) 0.037(3) 0.035(3) -0.005(3) 0.001(3) -0.012(3)
C72 0.065(5) 0.088(6) 0.052(5) -0.017(4) 0.003(4) -0.028(4)
C73 0.068(5) 0.132(8) 0.059(5) -0.025(5) 0.019(4) -0.031(5)
C74 0.101(7) 0.097(7) 0.041(4) -0.017(5) 0.001(5) -0.015(4)
C75 0.077(6) 0.083(6) 0.057(5) -0.012(5) -0.014(4) -0.014(4)
C76 0.068(5) 0.064(5) 0.036(4) -0.006(4) -0.008(3) -0.014(3)
C77 0.041(3) 0.045(4) 0.037(3) -0.011(3) -0.004(3) -0.011(3)
C78 0.047(4) 0.047(4) 0.047(4) -0.001(3) -0.011(3) -0.006(3)
C79 0.074(5) 0.057(5) 0.060(5) 0.018(4) -0.021(4) -0.016(4)
C80 0.043(5) 0.119(8) 0.072(6) -0.002(5) -0.008(4) -0.031(5)
C81 0.048(5) 0.120(8) 0.085(6) -0.032(5) 0.003(4) -0.033(6)
C82 0.049(4) 0.064(5) 0.071(5) -0.029(4) 0.002(3) -0.015(4)
C83 0.118(8) 0.135(9) 0.144(8) -0.004(7) -0.029(7) -0.031(7)
C84 0.129(9) 0.128(8) 0.167(10) -0.048(7) -0.034(7) 0.031(8)
C85 0.145(9) 0.102(7) 0.187(10) -0.052(7) 0.035(7) -0.036(7)
C86 0.134(8) 0.106(8) 0.146(9) -0.045(6) -0.029(7) -0.004(7)
C87 0.208(11) 0.169(10) 0.199(11) -0.072(10) -0.059(10) 0.094(8)
C88 0.198(11) 0.175(11) 0.199(11) -0.062(10) -0.072(10) 0.057(9)
C89 0.165(10) 0.242(12) 0.148(10) -0.084(10) -0.009(8) 0.048(9)
C90 0.138(9) 0.167(10) 0.133(9) -0.062(8) 0.027(7) 0.040(7)
C91 0.158(9) 0.124(8) 0.099(7) -0.009(7) 0.014(7) -0.016(7)
C92 0.142(8) 0.082(6) 0.121(7) -0.022(6) 0.017(7) -0.022(6)
C93 0.141(8) 0.119(8) 0.134(8) -0.049(7) 0.027(8) -0.022(7)
C94 0.188(10) 0.159(10) 0.137(9) -0.041(8) -0.009(9) -0.022(8)
C95 0.201(12) 0.178(12) 0.312(14) -0.092(10) 0.125(10) -0.073(10)
C96 0.197(10) 0.150(10) 0.180(11) 0.014(10) 0.065(10) -0.019(9)
C97 0.200(10) 0.112(7) 0.193(10) -0.111(8) -0.045(9) -0.001(7)
C98 0.114(8) 0.136(8) 0.216(11) -0.052(7) -0.009(8) 0.024(8)
C99 0.157(11) 0.225(14) 0.214(13) -0.061(11) -0.037(10) -0.003(10)
C100 0.176(11) 0.184(13) 0.214(14) 0.016(11) -0.043(11) 0.021(11)
C101 0.160(11) 0.163(11) 0.198(12) 0.011(9) -0.001(10) -0.020(11)
C102 0.188(11) 0.157(11) 0.169(11) -0.007(9) -0.013(10) -0.004(10)
C103 0.080(7) 0.097(7) 0.290(12) -0.024(6) -0.042(8) 0.017(8)
C104 0.089(7) 0.156(9) 0.155(9) -0.036(6) 0.003(6) -0.019(7)
C105 0.085(6) 0.126(8) 0.147(8) -0.055(6) -0.025(6) 0.010(6)
C106 0.086(6) 0.097(7) 0.176(9) -0.041(5) -0.031(6) 0.023(6)
C108 0.118(7) 0.069(5) 0.101(6) 0.002(5) 0.011(5) -0.028(5)
C109 0.094(6) 0.053(5) 0.109(6) -0.014(4) 0.023(5) -0.005(4)
C110 0.076(5) 0.054(4) 0.113(6) -0.023(4) 0.022(5) -0.019(4)
C111 0.110(6) 0.082(6) 0.079(5) -0.037(5) -0.023(5) -0.003(4)
C112 0.083(6) 0.161(9) 0.098(7) 0.006(6) 0.008(5) 0.047(6)
C113 0.106(7) 0.121(8) 0.132(8) -0.027(6) 0.030(6) 0.013(6)
C114 0.086(7) 0.176(10) 0.138(9) -0.017(6) -0.037(6) -0.053(7)
C115 0.145(9) 0.117(8) 0.115(7) 0.057(6) 0.049(7) 0.053(6)
Fe1 0.0186(4) 0.0143(3) 0.0307(4) -0.0019(3) -0.0001(3) -0.0020(3)
Fe2 0.0448(5) 0.0223(4) 0.0466(5) -0.0037(4) -0.0044(4) -0.0050(4)
O1 0.185(8) 0.086(5) 0.129(6) -0.039(5) -0.047(5) -0.009(4)
O2 0.139(6) 0.121(6) 0.127(6) -0.043(5) -0.017(5) 0.032(4)
O3 0.223(9) 0.125(6) 0.103(5) 0.001(6) 0.004(6) -0.050(5)
O4 0.217(9) 0.139(7) 0.296(10) -0.122(7) 0.116(8) -0.094(7)
O5 0.191(9) 0.162(9) 0.185(9) -0.057(7) 0.041(7) -0.016(7)
O6 0.079(5) 0.098(5) 0.341(10) -0.042(4) -0.045(6) 0.057(6)
O7 0.077(3) 0.048(3) 0.103(4) -0.018(3) -0.004(3) -0.012(3)
O8 0.107(5) 0.124(6) 0.121(5) 0.004(4) 0.050(4) 0.039(4)
P1 0.0215(7) 0.0199(7) 0.0306(8) -0.0040(5) -0.0007(6) -0.0020(6)
P2 0.0191(7) 0.0193(7) 0.0319(8) -0.0028(5) 0.0004(5) -0.0030(5)
P3 0.0228(7) 0.0171(6) 0.0313(8) -0.0022(5) -0.0011(6) -0.0024(5)
P4 0.0251(7) 0.0156(6) 0.0355(8) -0.0045(5) -0.0015(6) -0.0023(6)
P5 0.0209(7) 0.0178(6) 0.0348(8) -0.0028(5) -0.0006(6) -0.0017(6)
P6 0.0342(8) 0.0237(7) 0.0348(8) -0.0010(6) -0.0022(6) -0.0042(6)
P7 0.0407(9) 0.0302(8) 0.0392(9) -0.0089(7) -0.0045(7) -0.0074(7)
P8 0.0273(8) 0.0220(7) 0.0481(9) -0.0025(6) 0.0046(6) -0.0035(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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Fe1 . 2.5087(8) ?
Br2 Fe2 . 2.4233(10) ?
Br3 Fe2 . 2.4069(11) ?
Br4 Fe2 . 2.3916(10) ?
C1 C2 . 1.520(7) ?
C1 P2 . 1.843(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 P8 . 1.860(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C8 . 1.381(8) ?
C3 C4 . 1.390(7) ?
C3 P8 . 1.833(6) ?
C4 C5 . 1.393(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.366(9) ?
C5 H5 . 0.95 ?
C6 C7 . 1.398(9) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(8) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C10 . 1.387(7) ?
C9 C14 . 1.394(7) ?
C9 P8 . 1.836(5) ?
C10 C11 . 1.371(8) ?
C10 H10 . 0.95 ?
C11 C12 . 1.380(9) ?
C11 H11 . 0.95 ?
C12 C13 . 1.379(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.386(8) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.380(7) ?
C15 C16 . 1.398(7) ?
C15 P2 . 1.840(5) ?
C16 C17 . 1.398(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.380(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.360(8) ?
C18 H18 . 0.95 ?
C19 C20 . 1.400(8) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 P4 . 1.831(5) ?
C21 P3 . 1.848(5) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.378(7) ?
C22 C27 . 1.404(7) ?
C22 P4 . 1.834(5) ?
C23 C24 . 1.391(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.388(9) ?
C24 H24 . 0.95 ?
C25 C26 . 1.394(9) ?
C25 H25 . 0.95 ?
C26 C27 . 1.389(8) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C28 C29 . 1.384(7) ?
C28 C33 . 1.396(7) ?
C28 P3 . 1.829(5) ?
C29 C30 . 1.393(7) ?
C29 H29 . 0.95 ?
C30 C31 . 1.380(8) ?
C30 H30 . 0.95 ?
C31 C32 . 1.383(8) ?
C31 H31 . 0.95 ?
C32 C33 . 1.383(7) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.386(8) ?
C34 C39 . 1.387(8) ?
C34 P6 . 1.817(6) ?
C35 C36 . 1.379(9) ?
C35 H35 . 0.95 ?
C36 C37 . 1.374(11) ?
C36 H36 . 0.95 ?
C37 C38 . 1.386(11) ?
C37 H37 . 0.95 ?
C38 C39 . 1.384(9) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
C40 C41 . 1.383(7) ?
C40 C45 . 1.388(7) ?
C40 P6 . 1.803(6) ?
C41 C42 . 1.394(9) ?
C41 H41 . 0.95 ?
C42 C43 . 1.366(9) ?
C42 H42 . 0.95 ?
C43 C44 . 1.375(9) ?
C43 H43 . 0.95 ?
C44 C45 . 1.381(8) ?
C44 H44 . 0.95 ?
C45 H45 . 0.95 ?
C46 C47 . 1.527(7) ?
C46 P3 . 1.861(5) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 P6 . 1.849(5) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.383(7) ?
C48 C53 . 1.390(7) ?
C48 P5 . 1.842(5) ?
C49 C50 . 1.380(8) ?
C49 H49 . 0.95 ?
C50 C51 . 1.365(9) ?
C50 H50 . 0.95 ?
C51 C52 . 1.364(8) ?
C51 H51 . 0.95 ?
C52 C53 . 1.376(8) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 C55 . 1.526(7) ?
C54 P5 . 1.838(5) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 P4 . 1.844(5) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.393(7) ?
C56 C61 . 1.403(7) ?
C56 P5 . 1.828(5) ?
C57 C58 . 1.399(8) ?
C57 H57 . 0.95 ?
C58 C59 . 1.373(8) ?
C58 H58 . 0.95 ?
C59 C60 . 1.367(8) ?
C59 H59 . 0.95 ?
C60 C61 . 1.386(7) ?
C60 H60 . 0.95 ?
C61 H61 . 0.95 ?
C62 P1 . 1.837(5) ?
C62 P2 . 1.837(5) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 C64 . 1.385(7) ?
C63 C68 . 1.384(7) ?
C63 P1 . 1.835(5) ?
C64 C65 . 1.385(8) ?
C64 H64 . 0.95 ?
C65 C66 . 1.375(8) ?
C65 H65 . 0.95 ?
C66 C67 . 1.370(8) ?
C66 H66 . 0.95 ?
C67 C68 . 1.385(7) ?
C67 H67 . 0.95 ?
C68 H68 . 0.95 ?
C69 C70 . 1.530(7) ?
C69 P1 . 1.855(5) ?
C69 H69A . 0.99 ?
C69 H69B . 0.99 ?
C70 P7 . 1.843(5) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C71 C76 . 1.376(8) ?
C71 C72 . 1.406(9) ?
C71 P7 . 1.841(6) ?
C72 C73 . 1.370(9) ?
C72 H72 . 0.95 ?
C73 C74 . 1.371(11) ?
C73 H73 . 0.95 ?
C74 C75 . 1.358(10) ?
C74 H74 . 0.95 ?
C75 C76 . 1.374(9) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C77 C78 . 1.377(8) ?
C77 C82 . 1.410(8) ?
C77 P7 . 1.830(6) ?
C78 C79 . 1.392(9) ?
C78 H78 . 0.95 ?
C79 C80 . 1.398(11) ?
C79 H79 . 0.95 ?
C80 C81 . 1.366(12) ?
C80 H80 . 0.95 ?
C81 C82 . 1.382(9) ?
C81 H81 . 0.95 ?
C82 H82 . 0.95 ?
C83 O1 . 1.434(13) ?
C83 C84 . 1.486(15) ?
C83 H83A . 0.99 ?
C83 H83B . 0.99 ?
C84 C85 . 1.450(14) ?
C84 H84A . 0.99 ?
C84 H84B . 0.99 ?
C85 C86 . 1.450(13) ?
C85 H85A . 0.99 ?
C85 H85B . 0.99 ?
C86 O1 . 1.405(12) ?
C86 H86A . 0.99 ?
C86 H86B . 0.99 ?
C87 C88 . 1.382(17) ?
C87 O2 . 1.386(13) ?
C87 H87A . 0.99 ?
C87 H87B . 0.99 ?
C88 C89 . 1.457(17) ?
C88 H88A . 0.99 ?
C88 H88B . 0.99 ?
C89 C90 . 1.471(16) ?
C89 H89A . 0.99 ?
C89 H89B . 0.99 ?
C90 O2 . 1.352(12) ?
C90 H90A . 0.99 ?
C90 H90B . 0.99 ?
C91 O3 . 1.407(14) ?
C91 C92 . 1.447(13) ?
C91 H91A . 0.99 ?
C91 H91B . 0.99 ?
C92 C93 . 1.484(14) ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 C94 . 1.396(14) ?
C93 H93A . 0.99 ?
C93 H93B . 0.99 ?
C94 O3 . 1.531(14) ?
C94 H94A . 0.99 ?
C94 H94B . 0.99 ?
C95 O4 . 1.199(15) ?
C95 C96 . 1.518(2) ?
C95 H95A . 0.99 ?
C95 H95B . 0.99 ?
C96 C97 . 1.431(17) ?
C96 H96A . 0.99 ?
C96 H96B . 0.99 ?
C97 C98 . 1.564(15) ?
C97 H97A . 0.99 ?
C97 H97B . 0.99 ?
C98 O4 . 1.385(13) ?
C98 H98A . 0.99 ?
C98 H98B . 0.99 ?
C99 C100 . 1.35(2) ?
C99 O5 . 1.461(17) ?
C99 H99A . 0.99 ?
C99 H99B . 0.99 ?
C100 C101 . 1.381(18) ?
C100 H10A . 0.99 ?
C100 H10B . 0.99 ?
C101 C102 . 1.417(17) ?
C101 H10C . 0.99 ?
C101 H10D . 0.99 ?
C102 O5 . 1.393(15) ?
C102 H10E . 0.99 ?
C102 H10F . 0.99 ?
C103 O6 . 1.349(12) ?
C103 C104 . 1.415(14) ?
C103 H10G . 0.99 ?
C103 H10H . 0.99 ?
C104 C105 . 1.454(14) ?
C104 H10I . 0.99 ?
C104 H10J . 0.99 ?
C105 C106 . 1.438(12) ?
C105 H10K . 0.99 ?
C105 H10L . 0.99 ?
C106 O6 . 1.409(11) ?
C106 H10M . 0.99 ?
C106 H10N . 0.99 ?
C108 C111 . 1.475(11) ?
C108 C109 . 1.484(11) ?
C108 H10O . 0.99 ?
C108 H10P . 0.99 ?
C109 C110 . 1.477(10) ?
C109 H10Q . 0.99 ?
C109 H10R . 0.99 ?
C110 O7 . 1.415(9) ?
C110 H11A . 0.99 ?
C110 H11B . 0.99 ?
C111 O7 . 1.439(9) ?
C111 H11C . 0.99 ?
C111 H11D . 0.99 ?
C112 O8 . 1.340(10) ?
C112 C113 . 1.477(12) ?
C112 H11E . 0.99 ?
C112 H11F . 0.99 ?
C113 C114 . 1.433(13) ?
C113 H11G . 0.99 ?
C113 H11H . 0.99 ?
C114 C115 . 1.434(15) ?
C114 H11I . 0.99 ?
C114 H11J . 0.99 ?
C115 O8 . 1.375(11) ?
C115 H11K . 0.99 ?
C115 H11L . 0.99 ?
Fe1 P4 . 2.2096(14) ?
Fe1 P5 . 2.2680(14) ?
Fe1 P3 . 2.2901(14) ?
Fe1 P1 . 2.3089(15) ?
Fe1 P2 . 2.3138(14) ?
Fe2 P6 . 2.4308(15) ?
P3 P4 . 2.6519(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 P2 . . 113.2(3) ?
C2 C1 H1A . . 108.9 ?
P2 C1 H1A . . 108.9 ?
C2 C1 H1B . . 108.9 ?
P2 C1 H1B . . 108.9 ?
H1A C1 H1B . . 107.8 ?
C1 C2 P8 . . 111.2(3) ?
C1 C2 H2A . . 109.4 ?
P8 C2 H2A . . 109.4 ?
C1 C2 H2B . . 109.4 ?
P8 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C8 C3 C4 . . 117.2(5) ?
C8 C3 P8 . . 119.7(4) ?
C4 C3 P8 . . 122.8(5) ?
C3 C4 C5 . . 121.1(6) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C6 C5 C4 . . 120.5(6) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 119.8(6) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 118.6(6) ?
C8 C7 H7 . . 120.7 ?
C6 C7 H7 . . 120.7 ?
C3 C8 C7 . . 122.9(6) ?
C3 C8 H8 . . 118.6 ?
C7 C8 H8 . . 118.6 ?
C10 C9 C14 . . 118.1(5) ?
C10 C9 P8 . . 117.6(4) ?
C14 C9 P8 . . 124.3(4) ?
C11 C10 C9 . . 121.2(6) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C10 C11 C12 . . 120.6(6) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 119.1(6) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C14 . . 120.5(6) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C9 . . 120.3(5) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
C20 C15 C16 . . 118.3(5) ?
C20 C15 P2 . . 122.9(4) ?
C16 C15 P2 . . 118.8(4) ?
C15 C16 C17 . . 120.5(5) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 119.8(5) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C19 C18 C17 . . 120.2(5) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.3(6) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 120.8(5) ?
C15 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
P4 C21 P3 . . 92.3(2) ?
P4 C21 H21A . . 113.2 ?
P3 C21 H21A . . 113.2 ?
P4 C21 H21B . . 113.2 ?
P3 C21 H21B . . 113.2 ?
H21A C21 H21B . . 110.6 ?
C23 C22 C27 . . 119.6(5) ?
C23 C22 P4 . . 122.9(4) ?
C27 C22 P4 . . 117.5(4) ?
C22 C23 C24 . . 120.9(6) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C25 C24 C23 . . 120.0(6) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 119.1(6) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C27 C26 C25 . . 121.0(6) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C26 C27 C22 . . 119.2(5) ?
C26 C27 H27 . . 120.4 ?
C22 C27 H27 . . 120.4 ?
C29 C28 C33 . . 119.1(5) ?
C29 C28 P3 . . 117.1(4) ?
C33 C28 P3 . . 123.7(4) ?
C28 C29 C30 . . 120.4(5) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C31 C30 C29 . . 120.0(5) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C30 C31 C32 . . 119.9(5) ?
C30 C31 H31 . . 120.1 ?
C32 C31 H31 . . 120.1 ?
C31 C32 C33 . . 120.4(5) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
C32 C33 C28 . . 120.2(5) ?
C32 C33 H33 . . 119.9 ?
C28 C33 H33 . . 119.9 ?
C35 C34 C39 . . 118.1(6) ?
C35 C34 P6 . . 120.7(5) ?
C39 C34 P6 . . 121.1(5) ?
C36 C35 C34 . . 121.3(7) ?
C36 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
C37 C36 C35 . . 120.1(7) ?
C37 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C36 C37 C38 . . 119.7(7) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C39 C38 C37 . . 119.8(8) ?
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C38 C39 C34 . . 121.0(7) ?
C38 C39 H39 . . 119.5 ?
C34 C39 H39 . . 119.5 ?
C41 C40 C45 . . 117.7(5) ?
C41 C40 P6 . . 118.6(4) ?
C45 C40 P6 . . 123.6(4) ?
C40 C41 C42 . . 120.7(6) ?
C40 C41 H41 . . 119.6 ?
C42 C41 H41 . . 119.6 ?
C43 C42 C41 . . 120.5(6) ?
C43 C42 H42 . . 119.8 ?
C41 C42 H42 . . 119.8 ?
C42 C43 C44 . . 119.6(6) ?
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
C43 C44 C45 . . 120.1(6) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C44 C45 C40 . . 121.4(5) ?
C44 C45 H45 . . 119.3 ?
C40 C45 H45 . . 119.3 ?
C47 C46 P3 . . 110.4(3) ?
C47 C46 H46A . . 109.6 ?
P3 C46 H46A . . 109.6 ?
C47 C46 H46B . . 109.6 ?
P3 C46 H46B . . 109.6 ?
H46A C46 H46B . . 108.1 ?
C46 C47 P6 . . 115.1(3) ?
C46 C47 H47A . . 108.5 ?
P6 C47 H47A . . 108.5 ?
C46 C47 H47B . . 108.5 ?
P6 C47 H47B . . 108.5 ?
H47A C47 H47B . . 107.5 ?
C49 C48 C53 . . 117.8(5) ?
C49 C48 P5 . . 122.9(4) ?
C53 C48 P5 . . 119.3(4) ?
C50 C49 C48 . . 120.7(5) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C51 C50 C49 . . 120.8(6) ?
C51 C50 H50 . . 119.6 ?
C49 C50 H50 . . 119.6 ?
C52 C51 C50 . . 119.1(6) ?
C52 C51 H51 . . 120.4 ?
C50 C51 H51 . . 120.4 ?
C51 C52 C53 . . 120.9(6) ?
C51 C52 H52 . . 119.6 ?
C53 C52 H52 . . 119.6 ?
C52 C53 C48 . . 120.7(5) ?
C52 C53 H53 . . 119.6 ?
C48 C53 H53 . . 119.6 ?
C55 C54 P5 . . 109.7(3) ?
C55 C54 H54A . . 109.7 ?
P5 C54 H54A . . 109.7 ?
C55 C54 H54B . . 109.7 ?
P5 C54 H54B . . 109.7 ?
H54A C54 H54B . . 108.2 ?
C54 C55 P4 . . 107.9(3) ?
C54 C55 H55A . . 110.1 ?
P4 C55 H55A . . 110.1 ?
C54 C55 H55B . . 110.1 ?
P4 C55 H55B . . 110.1 ?
H55A C55 H55B . . 108.4 ?
C57 C56 C61 . . 117.9(5) ?
C57 C56 P5 . . 121.8(4) ?
C61 C56 P5 . . 120.4(4) ?
C56 C57 C58 . . 120.1(5) ?
C56 C57 H57 . . 119.9 ?
C58 C57 H57 . . 119.9 ?
C59 C58 C57 . . 120.9(5) ?
C59 C58 H58 . . 119.5 ?
C57 C58 H58 . . 119.5 ?
C60 C59 C58 . . 119.5(5) ?
C60 C59 H59 . . 120.3 ?
C58 C59 H59 . . 120.3 ?
C59 C60 C61 . . 120.7(6) ?
C59 C60 H60 . . 119.7 ?
C61 C60 H60 . . 119.7 ?
C60 C61 C56 . . 120.9(5) ?
C60 C61 H61 . . 119.6 ?
C56 C61 H61 . . 119.6 ?
P1 C62 P2 . . 97.3(2) ?
P1 C62 H62A . . 112.3 ?
P2 C62 H62A . . 112.3 ?
P1 C62 H62B . . 112.3 ?
P2 C62 H62B . . 112.3 ?
H62A C62 H62B . . 109.9 ?
C64 C63 C68 . . 117.9(5) ?
C64 C63 P1 . . 124.6(4) ?
C68 C63 P1 . . 117.3(4) ?
C63 C64 C65 . . 120.7(5) ?
C63 C64 H64 . . 119.7 ?
C65 C64 H64 . . 119.7 ?
C66 C65 C64 . . 120.3(6) ?
C66 C65 H65 . . 119.8 ?
C64 C65 H65 . . 119.8 ?
C67 C66 C65 . . 120.0(5) ?
C67 C66 H66 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C66 C67 C68 . . 119.5(5) ?
C66 C67 H67 . . 120.3 ?
C68 C67 H67 . . 120.3 ?
C67 C68 C63 . . 121.6(5) ?
C67 C68 H68 . . 119.2 ?
C63 C68 H68 . . 119.2 ?
C70 C69 P1 . . 112.4(3) ?
C70 C69 H69A . . 109.1 ?
P1 C69 H69A . . 109.1 ?
C70 C69 H69B . . 109.1 ?
P1 C69 H69B . . 109.1 ?
H69A C69 H69B . . 107.8 ?
C69 C70 P7 . . 110.8(3) ?
C69 C70 H70A . . 109.5 ?
P7 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
P7 C70 H70B . . 109.5 ?
H70A C70 H70B . . 108.1 ?
C76 C71 C72 . . 117.4(6) ?
C76 C71 P7 . . 121.3(5) ?
C72 C71 P7 . . 121.0(5) ?
C73 C72 C71 . . 120.4(7) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C74 C73 C72 . . 120.5(8) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C75 C74 C73 . . 120.0(7) ?
C75 C74 H74 . . 120.0 ?
C73 C74 H74 . . 120.0 ?
C74 C75 C76 . . 120.0(7) ?
C74 C75 H75 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C75 C76 C71 . . 121.7(7) ?
C75 C76 H76 . . 119.1 ?
C71 C76 H76 . . 119.1 ?
C78 C77 C82 . . 118.7(6) ?
C78 C77 P7 . . 124.8(5) ?
C82 C77 P7 . . 116.5(5) ?
C77 C78 C79 . . 120.7(7) ?
C77 C78 H78 . . 119.7 ?
C79 C78 H78 . . 119.7 ?
C78 C79 C80 . . 119.6(7) ?
C78 C79 H79 . . 120.2 ?
C80 C79 H79 . . 120.2 ?
C81 C80 C79 . . 120.3(7) ?
C81 C80 H80 . . 119.9 ?
C79 C80 H80 . . 119.9 ?
C80 C81 C82 . . 120.1(8) ?
C80 C81 H81 . . 119.9 ?
C82 C81 H81 . . 119.9 ?
C81 C82 C77 . . 120.6(7) ?
C81 C82 H82 . . 119.7 ?
C77 C82 H82 . . 119.7 ?
O1 C83 C84 . . 104.8(10) ?
O1 C83 H83A . . 110.8 ?
C84 C83 H83A . . 110.8 ?
O1 C83 H83B . . 110.8 ?
C84 C83 H83B . . 110.8 ?
H83A C83 H83B . . 108.9 ?
C85 C84 C83 . . 102.8(11) ?
C85 C84 H84A . . 111.2 ?
C83 C84 H84A . . 111.2 ?
C85 C84 H84B . . 111.2 ?
C83 C84 H84B . . 111.2 ?
H84A C84 H84B . . 109.1 ?
C86 C85 C84 . . 105.2(11) ?
C86 C85 H85A . . 110.7 ?
C84 C85 H85A . . 110.7 ?
C86 C85 H85B . . 110.7 ?
C84 C85 H85B . . 110.7 ?
H85A C85 H85B . . 108.8 ?
O1 C86 C85 . . 104.9(10) ?
O1 C86 H86A . . 110.8 ?
C85 C86 H86A . . 110.8 ?
O1 C86 H86B . . 110.8 ?
C85 C86 H86B . . 110.8 ?
H86A C86 H86B . . 108.8 ?
C88 C87 O2 . . 114.9(13) ?
C88 C87 H87A . . 108.6 ?
O2 C87 H87A . . 108.6 ?
C88 C87 H87B . . 108.6 ?
O2 C87 H87B . . 108.6 ?
H87A C87 H87B . . 107.5 ?
C87 C88 C89 . . 104.7(13) ?
C87 C88 H88A . . 110.8 ?
C89 C88 H88A . . 110.8 ?
C87 C88 H88B . . 110.8 ?
C89 C88 H88B . . 110.8 ?
H88A C88 H88B . . 108.9 ?
C90 C89 C88 . . 103.2(12) ?
C90 C89 H89A . . 111.1 ?
C88 C89 H89A . . 111.1 ?
C90 C89 H89B . . 111.1 ?
C88 C89 H89B . . 111.1 ?
H89A C89 H89B . . 109.1 ?
O2 C90 C89 . . 112.7(11) ?
O2 C90 H90A . . 109.0 ?
C89 C90 H90A . . 109.0 ?
O2 C90 H90B . . 109.0 ?
C89 C90 H90B . . 109.0 ?
H90A C90 H90B . . 107.8 ?
O3 C91 C92 . . 105.9(11) ?
O3 C91 H91A . . 110.6 ?
C92 C91 H91A . . 110.6 ?
O3 C91 H91B . . 110.6 ?
C92 C91 H91B . . 110.6 ?
H91A C91 H91B . . 108.7 ?
C91 C92 C93 . . 105.0(10) ?
C91 C92 H92A . . 110.8 ?
C93 C92 H92A . . 110.8 ?
C91 C92 H92B . . 110.8 ?
C93 C92 H92B . . 110.8 ?
H92A C92 H92B . . 108.8 ?
C94 C93 C92 . . 107.3(11) ?
C94 C93 H93A . . 110.3 ?
C92 C93 H93A . . 110.3 ?
C94 C93 H93B . . 110.3 ?
C92 C93 H93B . . 110.3 ?
H93A C93 H93B . . 108.5 ?
C93 C94 O3 . . 104.0(11) ?
C93 C94 H94A . . 111.0 ?
O3 C94 H94A . . 111.0 ?
C93 C94 H94B . . 111.0 ?
O3 C94 H94B . . 111.0 ?
H94A C94 H94B . . 109.0 ?
O4 C95 C96 . . 97.9(12) ?
O4 C95 H95A . . 112.2 ?
C96 C95 H95A . . 112.2 ?
O4 C95 H95B . . 112.2 ?
C96 C95 H95B . . 112.2 ?
H95A C95 H95B . . 109.8 ?
C97 C96 C95 . . 100.9(12) ?
C97 C96 H96A . . 111.6 ?
C95 C96 H96A . . 111.6 ?
C97 C96 H96B . . 111.6 ?
C95 C96 H96B . . 111.6 ?
H96A C96 H96B . . 109.4 ?
C96 C97 C98 . . 103.0(9) ?
C96 C97 H97A . . 111.2 ?
C98 C97 H97A . . 111.2 ?
C96 C97 H97B . . 111.2 ?
C98 C97 H97B . . 111.2 ?
H97A C97 H97B . . 109.1 ?
O4 C98 C97 . . 97.2(9) ?
O4 C98 H98A . . 112.3 ?
C97 C98 H98A . . 112.3 ?
O4 C98 H98B . . 112.3 ?
C97 C98 H98B . . 112.3 ?
H98A C98 H98B . . 109.9 ?
C100 C99 O5 . . 105.8(16) ?
C100 C99 H99A . . 110.6 ?
O5 C99 H99A . . 110.6 ?
C100 C99 H99B . . 110.6 ?
O5 C99 H99B . . 110.6 ?
H99A C99 H99B . . 108.7 ?
C99 C100 C101 . . 114.0(17) ?
C99 C100 H10A . . 108.8 ?
C101 C100 H10A . . 108.8 ?
C99 C100 H10B . . 108.8 ?
C101 C100 H10B . . 108.8 ?
H10A C100 H10B . . 107.7 ?
C100 C101 C102 . . 103.4(15) ?
C100 C101 H10C . . 111.1 ?
C102 C101 H10C . . 111.1 ?
C100 C101 H10D . . 111.1 ?
C102 C101 H10D . . 111.1 ?
H10C C101 H10D . . 109.1 ?
O5 C102 C101 . . 111.4(14) ?
O5 C102 H10E . . 109.3 ?
C101 C102 H10E . . 109.3 ?
O5 C102 H10F . . 109.3 ?
C101 C102 H10F . . 109.3 ?
H10E C102 H10F . . 108.0 ?
O6 C103 C104 . . 107.3(10) ?
O6 C103 H10G . . 110.3 ?
C104 C103 H10G . . 110.3 ?
O6 C103 H10H . . 110.3 ?
C104 C103 H10H . . 110.3 ?
H10G C103 H10H . . 108.5 ?
C103 C104 C105 . . 105.9(10) ?
C103 C104 H10I . . 110.6 ?
C105 C104 H10I . . 110.6 ?
C103 C104 H10J . . 110.6 ?
C105 C104 H10J . . 110.6 ?
H10I C104 H10J . . 108.7 ?
C106 C105 C104 . . 104.7(9) ?
C106 C105 H10K . . 110.8 ?
C104 C105 H10K . . 110.8 ?
C106 C105 H10L . . 110.8 ?
C104 C105 H10L . . 110.8 ?
H10K C105 H10L . . 108.9 ?
O6 C106 C105 . . 105.9(9) ?
O6 C106 H10M . . 110.6 ?
C105 C106 H10M . . 110.6 ?
O6 C106 H10N . . 110.6 ?
C105 C106 H10N . . 110.6 ?
H10M C106 H10N . . 108.7 ?
C111 C108 C109 . . 106.9(7) ?
C111 C108 H10O . . 110.3 ?
C109 C108 H10O . . 110.3 ?
C111 C108 H10P . . 110.3 ?
C109 C108 H10P . . 110.3 ?
H10O C108 H10P . . 108.6 ?
C110 C109 C108 . . 104.7(7) ?
C110 C109 H10Q . . 110.8 ?
C108 C109 H10Q . . 110.8 ?
C110 C109 H10R . . 110.8 ?
C108 C109 H10R . . 110.8 ?
H10Q C109 H10R . . 108.9 ?
O7 C110 C109 . . 107.2(6) ?
O7 C110 H11A . . 110.3 ?
C109 C110 H11A . . 110.3 ?
O7 C110 H11B . . 110.3 ?
C109 C110 H11B . . 110.3 ?
H11A C110 H11B . . 108.5 ?
O7 C111 C108 . . 104.6(7) ?
O7 C111 H11C . . 110.8 ?
C108 C111 H11C . . 110.8 ?
O7 C111 H11D . . 110.8 ?
C108 C111 H11D . . 110.8 ?
H11C C111 H11D . . 108.9 ?
O8 C112 C113 . . 108.3(8) ?
O8 C112 H11E . . 110.0 ?
C113 C112 H11E . . 110.0 ?
O8 C112 H11F . . 110.0 ?
C113 C112 H11F . . 110.0 ?
H11E C112 H11F . . 108.4 ?
C114 C113 C112 . . 101.1(9) ?
C114 C113 H11G . . 111.6 ?
C112 C113 H11G . . 111.6 ?
C114 C113 H11H . . 111.6 ?
C112 C113 H11H . . 111.6 ?
H11G C113 H11H . . 109.4 ?
C113 C114 C115 . . 102.7(9) ?
C113 C114 H11I . . 111.2 ?
C115 C114 H11I . . 111.2 ?
C113 C114 H11J . . 111.2 ?
C115 C114 H11J . . 111.2 ?
H11I C114 H11J . . 109.1 ?
O8 C115 C114 . . 104.2(9) ?
O8 C115 H11K . . 110.9 ?
C114 C115 H11K . . 110.9 ?
O8 C115 H11L . . 110.9 ?
C114 C115 H11L . . 110.9 ?
H11K C115 H11L . . 108.9 ?
P4 Fe1 P5 . . 87.14(5) ?
P4 Fe1 P3 . . 72.20(5) ?
P5 Fe1 P3 . . 97.80(5) ?
P4 Fe1 P1 . . 104.32(5) ?
P5 Fe1 P1 . . 96.24(5) ?
P3 Fe1 P1 . . 165.32(5) ?
P4 Fe1 P2 . . 95.68(5) ?
P5 Fe1 P2 . . 169.52(6) ?
P3 Fe1 P2 . . 92.67(5) ?
P1 Fe1 P2 . . 73.28(5) ?
P4 Fe1 Br1 . . 168.36(5) ?
P5 Fe1 Br1 . . 92.92(4) ?
P3 Fe1 Br1 . . 96.28(4) ?
P1 Fe1 Br1 . . 87.26(4) ?
P2 Fe1 Br1 . . 86.35(4) ?
Br4 Fe2 Br3 . . 116.07(4) ?
Br4 Fe2 Br2 . . 113.48(4) ?
Br3 Fe2 Br2 . . 115.81(4) ?
Br4 Fe2 P6 . . 108.31(5) ?
Br3 Fe2 P6 . . 100.72(5) ?
Br2 Fe2 P6 . . 99.82(5) ?
C86 O1 C83 . . 110.0(9) ?
C90 O2 C87 . . 103.5(10) ?
C91 O3 C94 . . 101.3(8) ?
C95 O4 C98 . . 115.4(13) ?
C102 O5 C99 . . 105.1(13) ?
C103 O6 C106 . . 110.9(8) ?
C110 O7 C111 . . 106.6(6) ?
C112 O8 C115 . . 108.1(7) ?
C63 P1 C62 . . 108.7(2) ?
C63 P1 C69 . . 98.6(2) ?
C62 P1 C69 . . 102.9(2) ?
C63 P1 Fe1 . . 125.33(16) ?
C62 P1 Fe1 . . 93.51(16) ?
C69 P1 Fe1 . . 124.87(17) ?
C62 P2 C15 . . 105.6(2) ?
C62 P2 C1 . . 104.7(2) ?
C15 P2 C1 . . 100.1(2) ?
C62 P2 Fe1 . . 93.35(15) ?
C15 P2 Fe1 . . 126.33(16) ?
C1 P2 Fe1 . . 123.15(17) ?
C28 P3 C21 . . 111.2(2) ?
C28 P3 C46 . . 98.5(2) ?
C21 P3 C46 . . 102.4(2) ?
C28 P3 Fe1 . . 119.64(16) ?
C21 P3 Fe1 . . 92.58(16) ?
C46 P3 Fe1 . . 130.38(16) ?
C28 P3 P4 . . 141.91(17) ?
C21 P3 P4 . . 43.62(15) ?
C46 P3 P4 . . 113.29(16) ?
Fe1 P3 P4 . . 52.50(4) ?
C21 P4 C22 . . 109.1(2) ?
C21 P4 C55 . . 106.2(2) ?
C22 P4 C55 . . 101.8(2) ?
C21 P4 Fe1 . . 95.71(16) ?
C22 P4 Fe1 . . 133.04(17) ?
C55 P4 Fe1 . . 108.77(16) ?
C21 P4 P3 . . 44.12(15) ?
C22 P4 P3 . . 149.36(18) ?
C55 P4 P3 . . 100.92(17) ?
Fe1 P4 P3 . . 55.31(4) ?
C56 P5 C54 . . 103.9(2) ?
C56 P5 C48 . . 99.4(2) ?
C54 P5 C48 . . 104.8(2) ?
C56 P5 Fe1 . . 120.26(16) ?
C54 P5 Fe1 . . 105.43(16) ?
C48 P5 Fe1 . . 121.04(16) ?
C40 P6 C34 . . 104.1(3) ?
C40 P6 C47 . . 106.1(2) ?
C34 P6 C47 . . 101.9(2) ?
C40 P6 Fe2 . . 117.02(17) ?
C34 P6 Fe2 . . 113.66(17) ?
C47 P6 Fe2 . . 112.55(17) ?
C77 P7 C71 . . 101.0(3) ?
C77 P7 C70 . . 103.5(3) ?
C71 P7 C70 . . 100.2(3) ?
C3 P8 C9 . . 101.1(2) ?
C3 P8 C2 . . 99.7(2) ?
C9 P8 C2 . . 103.0(2) ?