# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
#TrackingRef '- mima08-final.cif'
_journal_coden_Cambridge         222

_audit_update_record             
;
2010-08-20 # Formatted by publCIF
;

_publ_contact_author             
;
Constantin G. Daniliuc
Institut f\"ur Anorganische und Analytische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
_publ_contact_author_phone       '049 531 391-5382'
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_email       c.daniliuc@tu-bs.de
_publ_requested_journal          'Dalton Trans.'

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
One Electron Oxidation of Triferrocenylmethanol: Synthesis, Metal Atom Dynamics,
Electron Delocalization, and the Crystal Structure of [Fc~3~COH]^+^ PF6^--^
;

loop_
_publ_author_name
_publ_author_address
'Butensch\"on, Holger'
; Institut f\"ur Organische Chemie
Leibniz Universit\"at Hannover
30167 Hannover
Germany
;
'Ma, Jingxiang'
; Institut f\"ur Organische Chemie
Leibniz Universit\"at Hannover
30167 Hannover
Germany
;
'Daniliuc, Constantin G.'
; Institut f\"ur Anorganische und Analytische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
'Nowik, Israel'
; Racah Institute of Physics
The Hebrew University of Jerusalem
91904 Jerusalem
Israel
;
'Herber, Rolfe H.'
; Racah Institute of Physics
The Hebrew University of Jerusalem
91904 Jerusalem
Israel
;

#=============================================================================
# cif data for "mima08" (compound 2)
#=============================================================================

data_mima08
_database_code_depnum_ccdc_archive 'CCDC 804181'
#TrackingRef '- mima08-final.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 Cl2 F6 Fe3 O P'
_chemical_formula_weight         813.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'

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

_cell_length_a                   10.7296(2)
_cell_length_b                   25.7495(4)
_cell_length_c                   11.2096(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.289(2)
_cell_angle_gamma                90.00
_cell_volume                     3071.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28449
_cell_measurement_theta_min      3.4298
_cell_measurement_theta_max      75.8253

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    13.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43728
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         76.00
_reflns_number_total             10257
_reflns_number_gt                9506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+2.3404P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    
;
The hydrogens of the OH groups were refined freely, others riding.
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration .
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_number_reflns         10257
_refine_ls_number_parameters     835
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.90568(7) 0.20088(3) 0.55111(6) 0.01803(15) Uani 1 1 d . . .
Fe2 Fe 1.11746(7) 0.16073(3) 1.04062(6) 0.01968(16) Uani 1 1 d . . .
Fe3 Fe 0.72576(7) 0.03498(3) 0.80997(6) 0.01843(15) Uani 1 1 d . . .
P P 0.58777(12) 0.17248(5) 0.12542(10) 0.0214(2) Uani 1 1 d . . .
O O 0.8090(3) 0.17240(13) 0.8405(3) 0.0222(7) Uani 1 1 d D . .
H01 H 0.746(5) 0.160(3) 0.864(7) 0.06(2) Uiso 1 1 d D . .
F1 F 0.6934(3) 0.12963(11) 0.1639(3) 0.0281(6) Uani 1 1 d . . .
F2 F 0.5784(4) 0.1845(2) 0.2614(3) 0.0745(16) Uani 1 1 d . . .
F3 F 0.5997(4) 0.16167(15) -0.0129(3) 0.0428(9) Uani 1 1 d . . .
F4 F 0.4832(3) 0.21531(13) 0.0855(3) 0.0360(7) Uani 1 1 d . . .
F5 F 0.4823(3) 0.12934(15) 0.1209(4) 0.0518(11) Uani 1 1 d . . .
F6 F 0.6957(3) 0.21512(13) 0.1252(4) 0.0504(10) Uani 1 1 d . . .
C C 0.9007(4) 0.13784(17) 0.8033(4) 0.0186(9) Uani 1 1 d . . .
C10 C 0.9003(5) 0.13985(17) 0.6679(4) 0.0188(9) Uani 1 1 d . . .
C11 C 1.0087(5) 0.13567(17) 0.6047(4) 0.0196(9) Uani 1 1 d . . .
H11 H 1.0939 0.1348 0.6401 0.024 Uiso 1 1 calc R . .
C12 C 0.9646(5) 0.13315(18) 0.4793(4) 0.0212(9) Uani 1 1 d . . .
H12 H 1.0158 0.1303 0.4164 0.025 Uiso 1 1 calc R . .
C13 C 0.8310(5) 0.13571(19) 0.4643(4) 0.0248(10) Uani 1 1 d . . .
H13 H 0.7776 0.1346 0.3899 0.030 Uiso 1 1 calc R . .
C14 C 0.7913(5) 0.14018(18) 0.5809(4) 0.0221(9) Uani 1 1 d . . .
H14 H 0.7069 0.1429 0.5975 0.026 Uiso 1 1 calc R . .
C15 C 0.8620(6) 0.26953(19) 0.6290(5) 0.0295(11) Uani 1 1 d . . .
H15 H 0.8271 0.2730 0.7024 0.035 Uiso 1 1 calc R . .
C16 C 0.9927(5) 0.26825(17) 0.6171(4) 0.0246(10) Uani 1 1 d . . .
H16 H 1.0600 0.2707 0.6806 0.030 Uiso 1 1 calc R . .
C17 C 1.0037(5) 0.26257(18) 0.4926(4) 0.0265(10) Uani 1 1 d . . .
H17 H 1.0802 0.2609 0.4583 0.032 Uiso 1 1 calc R . .
C18 C 0.8804(5) 0.25987(19) 0.4280(4) 0.0267(10) Uani 1 1 d . . .
H18 H 0.8604 0.2556 0.3436 0.032 Uiso 1 1 calc R . .
C19 C 0.7924(5) 0.2648(2) 0.5128(5) 0.0301(11) Uani 1 1 d . . .
H19 H 0.7035 0.2649 0.4948 0.036 Uiso 1 1 calc R . .
C20 C 1.0290(4) 0.15660(17) 0.8591(4) 0.0172(8) Uani 1 1 d U . .
C21 C 1.0622(5) 0.20886(17) 0.8913(4) 0.0202(9) Uani 1 1 d . . .
H21 H 1.0055 0.2373 0.8899 0.024 Uiso 1 1 calc R . .
C22 C 1.1951(5) 0.21139(19) 0.9258(4) 0.0229(10) Uani 1 1 d . . .
H22 H 1.2416 0.2417 0.9513 0.027 Uiso 1 1 calc R . .
C23 C 1.2457(5) 0.1605(2) 0.9154(4) 0.0237(10) Uani 1 1 d . . .
H23 H 1.3315 0.1508 0.9324 0.028 Uiso 1 1 calc R . .
C24 C 1.1428(4) 0.12686(19) 0.8744(4) 0.0207(9) Uani 1 1 d . . .
H24 H 1.1490 0.0907 0.8598 0.025 Uiso 1 1 calc R . .
C25 C 1.0735(5) 0.1064(2) 1.1688(4) 0.0250(10) Uani 1 1 d . . .
H25 H 1.0442 0.0720 1.1519 0.030 Uiso 1 1 calc R . .
C26 C 1.2024(5) 0.1224(2) 1.1935(4) 0.0282(10) Uani 1 1 d U . .
H26 H 1.2737 0.1004 1.1950 0.034 Uiso 1 1 calc R . .
C27 C 1.2047(5) 0.1766(2) 1.2150(5) 0.0299(11) Uani 1 1 d U . .
H27 H 1.2779 0.1973 1.2341 0.036 Uiso 1 1 calc R . .
C28 C 1.0784(5) 0.1947(2) 1.2032(4) 0.0273(10) Uani 1 1 d U . .
H28 H 1.0526 0.2296 1.2128 0.033 Uiso 1 1 calc R . .
C29 C 0.9974(5) 0.15152(19) 1.1745(4) 0.0237(9) Uani 1 1 d U . .
H29 H 0.9083 0.1526 1.1614 0.028 Uiso 1 1 calc R . .
C30 C 0.8808(5) 0.08250(18) 0.8417(4) 0.0204(9) Uani 1 1 d . . .
C31 C 0.8411(5) 0.06494(18) 0.9516(4) 0.0212(9) Uani 1 1 d . . .
H31 H 0.8160 0.0866 1.0129 0.025 Uiso 1 1 calc R . .
C32 C 0.8455(5) 0.00939(19) 0.9542(4) 0.0229(10) Uani 1 1 d . . .
H32 H 0.8239 -0.0121 1.0173 0.027 Uiso 1 1 calc R . .
C33 C 0.8876(5) -0.00783(18) 0.8461(5) 0.0250(10) Uani 1 1 d . . .
H33 H 0.8993 -0.0429 0.8239 0.030 Uiso 1 1 calc R . .
C34 C 0.9092(4) 0.03711(18) 0.7765(4) 0.0197(9) Uani 1 1 d . . .
H34 H 0.9378 0.0369 0.6997 0.024 Uiso 1 1 calc R . .
C35 C 0.5669(5) 0.07647(19) 0.7459(4) 0.0252(10) Uani 1 1 d . . .
H35 H 0.5586 0.1132 0.7427 0.030 Uiso 1 1 calc R . .
C36 C 0.6048(5) 0.04381(19) 0.6537(4) 0.0251(10) Uani 1 1 d . . .
H36 H 0.6269 0.0552 0.5785 0.030 Uiso 1 1 calc R . .
C37 C 0.6036(5) -0.0081(2) 0.6932(5) 0.0306(11) Uani 1 1 d . . .
H37 H 0.6245 -0.0378 0.6496 0.037 Uiso 1 1 calc R . .
C38 C 0.5650(5) -0.0080(2) 0.8113(5) 0.0329(12) Uani 1 1 d . . .
H38 H 0.5553 -0.0377 0.8594 0.039 Uiso 1 1 calc R . .
C39 C 0.5442(5) 0.0440(2) 0.8432(5) 0.0290(11) Uani 1 1 d . . .
H39 H 0.5191 0.0553 0.9172 0.035 Uiso 1 1 calc R . .
C1 C 0.8230(12) 0.5453(4) 0.9889(12) 0.053(3) Uiso 0.597(3) 1 d PDU A 1
H1A H 0.8544 0.5292 1.0671 0.064 Uiso 0.597(3) 1 calc PR A 1
H1B H 0.8804 0.5355 0.9302 0.064 Uiso 0.597(3) 1 calc PR A 1
Cl1 Cl 0.8209(3) 0.61306(9) 1.0044(2) 0.0424(6) Uani 0.597(3) 1 d PD A 1
Cl2 Cl 0.6681(3) 0.52195(11) 0.9386(3) 0.0518(8) Uani 0.597(3) 1 d PD A 1
C1' C 0.762(3) 0.5653(12) 0.974(3) 0.096(8) Uiso 0.403(3) 1 d PU A 2
H1'1 H 0.8304 0.5913 0.9812 0.115 Uiso 0.403(3) 1 calc PR A 2
H1'2 H 0.6865 0.5815 0.9294 0.115 Uiso 0.403(3) 1 calc PR A 2
Cl1' Cl 0.8077(4) 0.51053(17) 0.8896(4) 0.0521(11) Uiso 0.403(3) 1 d P A 2
Cl2' Cl 0.7310(5) 0.5501(2) 1.1102(5) 0.0617(13) Uiso 0.403(3) 1 d P A 2
Fe1' Fe 0.65520(7) 0.35724(3) 1.02374(6) 0.01936(15) Uani 1 1 d . . .
Fe2' Fe 0.23409(8) 0.45773(3) 0.76308(8) 0.02790(18) Uani 1 1 d . . .
Fe3' Fe 0.40889(7) 0.27118(3) 0.58430(6) 0.02453(17) Uani 1 1 d . . .
P' P 0.10689(12) 0.34672(5) 0.11631(11) 0.0223(2) Uani 1 1 d . . .
O' O 0.3425(3) 0.32648(13) 0.8587(3) 0.0228(7) Uani 1 1 d D . .
H01' H 0.282(5) 0.340(3) 0.882(7) 0.06(2) Uiso 1 1 d D . .
F1' F 0.2063(3) 0.30106(12) 0.1480(3) 0.0359(7) Uani 1 1 d . . .
F2' F 0.0806(3) 0.34959(16) 0.2519(3) 0.0445(9) Uani 1 1 d . . .
F3' F 0.1296(3) 0.34377(15) -0.0226(3) 0.0403(8) Uani 1 1 d . . .
F4' F 0.0071(3) 0.39222(12) 0.0829(3) 0.0311(7) Uani 1 1 d . . .
F5' F -0.0032(3) 0.30478(12) 0.0882(3) 0.0343(7) Uani 1 1 d . . .
F6' F 0.2168(3) 0.38836(12) 0.1417(3) 0.0390(8) Uani 1 1 d . . .
C' C 0.4225(4) 0.35796(18) 0.7962(4) 0.0211(9) Uani 1 1 d . . .
C10' C 0.5575(4) 0.34599(18) 0.8481(4) 0.0200(9) Uani 1 1 d . . .
C11' C 0.6028(5) 0.29778(18) 0.8999(4) 0.0226(10) Uani 1 1 d . . .
H11' H 0.5525 0.2687 0.9147 0.027 Uiso 1 1 calc R . .
C12' C 0.7369(5) 0.3007(2) 0.9257(4) 0.0257(10) Uani 1 1 d . . .
H12' H 0.7911 0.2740 0.9601 0.031 Uiso 1 1 calc R . .
C13' C 0.7738(5) 0.3506(2) 0.8907(4) 0.0277(10) Uani 1 1 d . . .
H13' H 0.8576 0.3632 0.8970 0.033 Uiso 1 1 calc R . .
C14' C 0.6632(5) 0.3788(2) 0.8443(4) 0.0250(10) Uani 1 1 d . . .
H14' H 0.6609 0.4136 0.8158 0.030 Uiso 1 1 calc R . .
C15' C 0.6293(5) 0.3333(2) 1.1993(4) 0.0284(11) Uani 1 1 d . . .
H15' H 0.6136 0.2988 1.2232 0.034 Uiso 1 1 calc R . .
C16' C 0.7490(5) 0.3568(2) 1.2010(4) 0.0281(11) Uani 1 1 d . . .
H16' H 0.8274 0.3408 1.2272 0.034 Uiso 1 1 calc R . .
C17' C 0.7322(5) 0.4084(2) 1.1569(4) 0.0292(11) Uani 1 1 d . . .
H17' H 0.7971 0.4325 1.1472 0.035 Uiso 1 1 calc R . .
C18' C 0.5995(5) 0.41764(19) 1.1297(5) 0.0275(10) Uani 1 1 d . . .
H18' H 0.5608 0.4491 1.1002 0.033 Uiso 1 1 calc R . .
C19' C 0.5366(5) 0.3707(2) 1.1553(4) 0.0281(11) Uani 1 1 d . . .
H19' H 0.4483 0.3653 1.1448 0.034 Uiso 1 1 calc R . .
C20' C 0.3953(4) 0.41511(19) 0.8097(4) 0.0231(10) Uani 1 1 d . . .
C21' C 0.4167(5) 0.4554(2) 0.7264(5) 0.0317(12) Uani 1 1 d . . .
H21' H 0.4441 0.4504 0.6500 0.038 Uiso 1 1 calc R . .
C22' C 0.3901(5) 0.5038(2) 0.7768(6) 0.0369(14) Uani 1 1 d . . .
H22' H 0.3958 0.5367 0.7397 0.044 Uiso 1 1 calc R . .
C23' C 0.3536(5) 0.4950(2) 0.8918(6) 0.0340(12) Uani 1 1 d . . .
H23' H 0.3313 0.5209 0.9456 0.041 Uiso 1 1 calc R . .
C24' C 0.3560(5) 0.44005(19) 0.9133(5) 0.0270(10) Uani 1 1 d . . .
H24' H 0.3352 0.4232 0.9835 0.032 Uiso 1 1 calc R . .
C25' C 0.1138(6) 0.4369(2) 0.6139(6) 0.0377(13) Uani 1 1 d . . .
H25' H 0.1371 0.4203 0.5444 0.045 Uiso 1 1 calc R . .
C26' C 0.1082(6) 0.4917(2) 0.6332(6) 0.0401(14) Uani 1 1 d . . .
H26' H 0.1258 0.5180 0.5782 0.048 Uiso 1 1 calc R . .
C27' C 0.0716(5) 0.5000(2) 0.7492(6) 0.0381(13) Uani 1 1 d . . .
H27' H 0.0612 0.5328 0.7853 0.046 Uiso 1 1 calc R . .
C28' C 0.0530(5) 0.4504(2) 0.8028(6) 0.0336(12) Uani 1 1 d . . .
H28' H 0.0285 0.4445 0.8802 0.040 Uiso 1 1 calc R . .
C29' C 0.0781(5) 0.4116(2) 0.7182(5) 0.0318(12) Uani 1 1 d . . .
H29' H 0.0722 0.3751 0.7291 0.038 Uiso 1 1 calc R . .
C30' C 0.4100(5) 0.34253(19) 0.6641(4) 0.0231(10) Uani 1 1 d . . .
C31' C 0.2953(5) 0.3345(2) 0.5887(5) 0.0284(11) Uani 1 1 d . . .
H31' H 0.2141 0.3350 0.6139 0.034 Uiso 1 1 calc R . .
C32' C 0.3219(6) 0.3256(2) 0.4679(5) 0.0363(13) Uani 1 1 d . . .
H32' H 0.2622 0.3191 0.3995 0.044 Uiso 1 1 calc R . .
C33' C 0.4542(6) 0.3285(3) 0.4700(5) 0.0376(13) Uani 1 1 d . . .
H33' H 0.4986 0.3242 0.4026 0.045 Uiso 1 1 calc R . .
C34' C 0.5094(5) 0.3389(2) 0.5896(5) 0.0314(11) Uani 1 1 d . . .
H34' H 0.5966 0.3429 0.6157 0.038 Uiso 1 1 calc R . .
C35' C 0.4201(5) 0.21576(19) 0.7177(4) 0.0237(10) Uani 1 1 d . . .
H35' H 0.4223 0.2219 0.8015 0.028 Uiso 1 1 calc R . .
C36' C 0.5257(5) 0.2128(2) 0.6540(4) 0.0263(10) Uani 1 1 d . . .
H36' H 0.6110 0.2171 0.6870 0.032 Uiso 1 1 calc R . .
C37' C 0.4805(6) 0.2020(2) 0.5309(5) 0.0354(13) Uani 1 1 d . . .
H37' H 0.5309 0.1972 0.4679 0.043 Uiso 1 1 calc R . .
C38' C 0.3469(6) 0.1999(2) 0.5192(5) 0.0392(14) Uani 1 1 d . . .
H38' H 0.2922 0.1941 0.4469 0.047 Uiso 1 1 calc R . .
C39' C 0.3103(5) 0.2081(2) 0.6345(5) 0.0291(11) Uani 1 1 d . . .
H39' H 0.2264 0.2084 0.6532 0.035 Uiso 1 1 calc R . .
C2 C 0.2884(17) 0.0461(7) 0.5542(10) 0.093(5) Uiso 0.708(4) 1 d PDU B 1
H2A H 0.2804 0.0844 0.5548 0.112 Uiso 0.708(4) 1 calc PR B 1
H2B H 0.3792 0.0379 0.5633 0.112 Uiso 0.708(4) 1 calc PR B 1
Cl3 Cl 0.2270(3) 0.02205(11) 0.6763(4) 0.0896(13) Uani 0.708(4) 1 d PD B 1
Cl4 Cl 0.2222(6) 0.02395(18) 0.4173(6) 0.157(3) Uani 0.708(4) 1 d PD B 1
C2' C 0.317(2) 0.0209(9) 0.539(2) 0.045(5) Uiso 0.292(4) 1 d PU B 2
H2'1 H 0.3557 0.0169 0.6230 0.054 Uiso 0.292(4) 1 calc PR B 2
H2'2 H 0.3626 -0.0019 0.4875 0.054 Uiso 0.292(4) 1 calc PR B 2
Cl3' Cl 0.1555(5) 0.0027(2) 0.5247(5) 0.0434(14) Uiso 0.292(4) 1 d P B 2
Cl4' Cl 0.3282(5) 0.0864(2) 0.4929(5) 0.0427(14) Uiso 0.292(4) 1 d P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0238(4) 0.0199(3) 0.0104(3) 0.0029(2) 0.0021(3) 0.0002(3)
Fe2 0.0256(4) 0.0267(4) 0.0063(3) 0.0010(3) 0.0002(3) -0.0075(3)
Fe3 0.0229(4) 0.0184(3) 0.0133(3) 0.0014(3) -0.0005(3) -0.0027(3)
P 0.0229(6) 0.0257(6) 0.0152(5) -0.0001(4) 0.0005(4) 0.0033(5)
O 0.0240(18) 0.0233(16) 0.0204(16) -0.0026(12) 0.0075(14) 0.0020(14)
F1 0.0243(15) 0.0281(14) 0.0314(15) 0.0050(12) 0.0008(12) 0.0034(12)
F2 0.075(3) 0.132(4) 0.0161(17) -0.010(2) 0.0063(18) 0.055(3)
F3 0.047(2) 0.064(2) 0.0177(15) 0.0007(14) 0.0031(14) 0.0142(18)
F4 0.0318(17) 0.0356(17) 0.0385(17) 0.0016(13) -0.0034(14) 0.0114(14)
F5 0.0216(17) 0.045(2) 0.086(3) 0.033(2) -0.0029(18) -0.0045(15)
F6 0.0333(19) 0.0248(15) 0.088(3) 0.0018(17) -0.0136(19) -0.0010(14)
C 0.024(2) 0.021(2) 0.0096(19) -0.0011(15) -0.0010(16) 0.0021(17)
C10 0.027(2) 0.020(2) 0.0101(19) 0.0009(15) 0.0028(17) -0.0026(17)
C11 0.026(2) 0.021(2) 0.0106(19) 0.0006(16) -0.0003(17) 0.0013(18)
C12 0.033(3) 0.023(2) 0.0074(19) -0.0005(15) 0.0022(18) 0.0022(19)
C13 0.034(3) 0.026(2) 0.013(2) 0.0015(17) -0.0036(19) -0.005(2)
C14 0.026(2) 0.024(2) 0.015(2) 0.0023(16) -0.0006(18) -0.0037(18)
C15 0.042(3) 0.027(2) 0.021(2) 0.0017(19) 0.014(2) 0.004(2)
C16 0.035(3) 0.015(2) 0.024(2) 0.0030(17) 0.005(2) -0.0051(19)
C17 0.034(3) 0.022(2) 0.025(2) 0.0059(18) 0.008(2) -0.001(2)
C18 0.034(3) 0.024(2) 0.021(2) 0.0111(18) -0.002(2) 0.000(2)
C19 0.030(3) 0.030(2) 0.032(3) 0.010(2) 0.008(2) 0.004(2)
C20 0.0230(16) 0.0200(15) 0.0080(14) 0.0020(12) -0.0006(13) -0.0010(13)
C21 0.031(3) 0.020(2) 0.0096(19) 0.0023(15) 0.0012(17) -0.0035(18)
C22 0.033(3) 0.027(2) 0.0101(19) 0.0000(16) 0.0068(18) -0.015(2)
C23 0.026(2) 0.036(3) 0.0110(19) 0.0017(17) 0.0056(18) -0.003(2)
C24 0.024(2) 0.030(2) 0.0069(18) -0.0003(16) 0.0006(17) -0.0010(19)
C25 0.029(3) 0.032(2) 0.013(2) 0.0083(18) 0.0020(18) -0.008(2)
C26 0.0288(18) 0.0343(18) 0.0210(16) 0.0073(14) 0.0007(14) 0.0003(15)
C27 0.0313(18) 0.0372(18) 0.0204(16) 0.0008(15) -0.0004(15) -0.0083(15)
C28 0.0339(18) 0.0316(17) 0.0171(16) -0.0016(14) 0.0057(14) -0.0051(15)
C29 0.0270(17) 0.0298(17) 0.0151(15) 0.0044(13) 0.0062(14) -0.0030(14)
C30 0.022(2) 0.022(2) 0.017(2) 0.0013(17) -0.0014(17) -0.0030(18)
C31 0.024(2) 0.023(2) 0.016(2) 0.0002(16) 0.0013(18) -0.0046(18)
C32 0.025(2) 0.027(2) 0.016(2) 0.0113(17) 0.0017(18) -0.0026(19)
C33 0.030(3) 0.019(2) 0.026(2) 0.0042(18) 0.002(2) 0.0010(19)
C34 0.021(2) 0.025(2) 0.0132(19) 0.0023(16) 0.0028(17) 0.0025(17)
C35 0.023(2) 0.024(2) 0.028(2) 0.0028(19) -0.003(2) 0.0005(19)
C36 0.028(3) 0.028(2) 0.018(2) -0.0012(18) -0.0020(19) 0.000(2)
C37 0.036(3) 0.022(2) 0.031(3) -0.004(2) -0.007(2) -0.003(2)
C38 0.025(3) 0.036(3) 0.035(3) 0.008(2) -0.008(2) -0.009(2)
C39 0.024(3) 0.040(3) 0.023(2) 0.000(2) 0.005(2) -0.001(2)
Cl1 0.0460(14) 0.0283(11) 0.0491(14) 0.0002(9) -0.0086(11) -0.0005(10)
Cl2 0.0443(15) 0.0436(14) 0.0632(18) 0.0085(12) -0.0097(13) -0.0167(11)
Fe1' 0.0197(4) 0.0227(3) 0.0153(3) 0.0000(3) 0.0007(3) 0.0034(3)
Fe2' 0.0207(4) 0.0231(4) 0.0384(5) 0.0135(3) -0.0020(3) 0.0008(3)
Fe3' 0.0224(4) 0.0395(4) 0.0113(3) 0.0031(3) 0.0008(3) 0.0027(3)
P' 0.0193(6) 0.0251(6) 0.0222(6) -0.0010(4) 0.0015(5) 0.0003(5)
O' 0.0222(17) 0.0231(16) 0.0241(16) 0.0100(13) 0.0067(14) 0.0007(13)
F1' 0.0250(16) 0.0278(15) 0.053(2) 0.0038(14) -0.0036(15) 0.0029(12)
F2' 0.0357(19) 0.077(3) 0.0198(15) -0.0020(15) 0.0002(14) -0.0018(18)
F3' 0.0326(18) 0.062(2) 0.0282(17) 0.0018(15) 0.0098(14) 0.0094(16)
F4' 0.0232(15) 0.0272(15) 0.0414(17) -0.0032(12) -0.0013(13) 0.0015(12)
F5' 0.0271(16) 0.0248(15) 0.0480(19) -0.0011(13) -0.0073(14) -0.0023(12)
F6' 0.0229(16) 0.0324(16) 0.060(2) -0.0025(15) 0.0003(15) -0.0061(13)
C' 0.018(2) 0.026(2) 0.019(2) 0.0082(17) 0.0002(18) -0.0045(18)
C10' 0.021(2) 0.028(2) 0.0115(19) 0.0023(16) 0.0006(17) -0.0008(18)
C11' 0.029(3) 0.021(2) 0.016(2) -0.0005(16) -0.0028(19) 0.0027(19)
C12' 0.024(2) 0.032(3) 0.020(2) -0.0097(19) -0.0015(19) 0.010(2)
C13' 0.021(2) 0.043(3) 0.019(2) -0.002(2) 0.0024(19) 0.002(2)
C14' 0.024(2) 0.032(2) 0.019(2) 0.0061(18) 0.0013(19) -0.005(2)
C15' 0.040(3) 0.032(3) 0.015(2) 0.0027(18) 0.010(2) 0.005(2)
C16' 0.026(3) 0.042(3) 0.015(2) -0.0008(19) -0.0015(19) 0.009(2)
C17' 0.033(3) 0.033(3) 0.021(2) -0.0020(19) 0.002(2) -0.001(2)
C18' 0.031(3) 0.025(2) 0.026(2) -0.0081(19) 0.001(2) 0.007(2)
C19' 0.025(3) 0.039(3) 0.021(2) -0.003(2) 0.006(2) 0.005(2)
C20' 0.014(2) 0.025(2) 0.028(2) 0.0093(18) -0.0048(18) 0.0027(18)
C21' 0.022(3) 0.030(3) 0.043(3) 0.017(2) 0.005(2) -0.001(2)
C22' 0.025(3) 0.020(2) 0.066(4) 0.019(2) 0.006(3) -0.004(2)
C23' 0.027(3) 0.021(2) 0.053(4) 0.003(2) 0.001(3) 0.003(2)
C24' 0.021(2) 0.021(2) 0.038(3) 0.004(2) -0.002(2) 0.0005(19)
C25' 0.033(3) 0.037(3) 0.041(3) 0.015(2) -0.004(2) 0.006(2)
C26' 0.035(3) 0.034(3) 0.049(4) 0.018(3) -0.005(3) 0.006(2)
C27' 0.026(3) 0.033(3) 0.054(4) 0.011(3) 0.000(3) 0.006(2)
C28' 0.020(3) 0.029(3) 0.050(3) 0.010(2) -0.002(2) 0.003(2)
C29' 0.021(2) 0.027(2) 0.044(3) 0.015(2) -0.007(2) -0.001(2)
C30' 0.023(2) 0.030(2) 0.017(2) 0.0111(18) 0.0039(18) 0.0025(19)
C31' 0.026(3) 0.033(3) 0.026(2) 0.011(2) -0.002(2) -0.002(2)
C32' 0.034(3) 0.050(3) 0.023(3) 0.013(2) -0.003(2) 0.003(3)
C33' 0.038(3) 0.057(4) 0.018(2) 0.016(2) 0.003(2) 0.001(3)
C34' 0.027(3) 0.043(3) 0.025(2) 0.009(2) 0.007(2) -0.003(2)
C35' 0.028(3) 0.029(2) 0.012(2) -0.0004(17) -0.0028(18) -0.002(2)
C36' 0.021(2) 0.035(3) 0.023(2) -0.0018(19) -0.0001(19) 0.006(2)
C37' 0.041(3) 0.048(3) 0.017(2) -0.006(2) 0.004(2) 0.012(3)
C38' 0.045(3) 0.052(4) 0.018(2) -0.010(2) -0.005(2) 0.002(3)
C39' 0.023(3) 0.032(3) 0.031(3) -0.004(2) -0.001(2) 0.000(2)
Cl3 0.0608(19) 0.0463(15) 0.160(4) -0.0229(19) 0.008(2) 0.0052(13)
Cl4 0.187(6) 0.082(3) 0.177(6) 0.042(3) -0.075(5) -0.043(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C14 2.040(5) . ?
Fe1 C18 2.047(5) . ?
Fe1 C13 2.051(5) . ?
Fe1 C10 2.051(4) . ?
Fe1 C15 2.052(5) . ?
Fe1 C12 2.054(5) . ?
Fe1 C11 2.058(5) . ?
Fe1 C17 2.058(5) . ?
Fe1 C19 2.059(5) . ?
Fe1 C16 2.062(5) . ?
Fe2 C22 2.079(4) . ?
Fe2 C26 2.084(5) . ?
Fe2 C23 2.086(5) . ?
Fe2 C27 2.098(5) . ?
Fe2 C25 2.102(4) . ?
Fe2 C24 2.106(4) . ?
Fe2 C21 2.107(4) . ?
Fe2 C29 2.111(5) . ?
Fe2 C28 2.111(5) . ?
Fe2 C20 2.136(4) . ?
Fe3 C31 2.037(5) . ?
Fe3 C32 2.042(5) . ?
Fe3 C39 2.043(5) . ?
Fe3 C38 2.050(5) . ?
Fe3 C34 2.051(5) . ?
Fe3 C33 2.053(5) . ?
Fe3 C37 2.056(5) . ?
Fe3 C36 2.057(5) . ?
Fe3 C30 2.059(5) . ?
Fe3 C35 2.062(5) . ?
P F2 1.571(3) . ?
P F5 1.582(4) . ?
P F4 1.596(3) . ?
P F3 1.596(3) . ?
P F6 1.596(4) . ?
P F1 1.601(3) . ?
O C 1.427(5) . ?
C C30 1.511(6) . ?
C C10 1.518(5) . ?
C C20 1.517(6) . ?
C10 C14 1.425(7) . ?
C10 C11 1.440(6) . ?
C11 C12 1.427(6) . ?
C12 C13 1.424(7) . ?
C13 C14 1.430(6) . ?
C15 C19 1.422(8) . ?
C15 C16 1.426(8) . ?
C16 C17 1.423(7) . ?
C17 C18 1.427(7) . ?
C18 C19 1.427(7) . ?
C20 C21 1.427(6) . ?
C20 C24 1.433(6) . ?
C21 C22 1.430(7) . ?
C22 C23 1.428(7) . ?
C23 C24 1.432(7) . ?
C25 C29 1.425(7) . ?
C25 C26 1.436(7) . ?
C26 C27 1.418(8) . ?
C27 C28 1.423(8) . ?
C28 C29 1.423(7) . ?
C30 C31 1.427(6) . ?
C30 C34 1.432(6) . ?
C31 C32 1.431(6) . ?
C32 C33 1.417(7) . ?
C33 C34 1.431(6) . ?
C35 C39 1.420(7) . ?
C35 C36 1.431(7) . ?
C36 C37 1.408(7) . ?
C37 C38 1.435(8) . ?
C38 C39 1.410(8) . ?
C1 Cl1 1.754(11) . ?
C1 Cl2 1.790(11) . ?
C1' Cl2' 1.65(3) . ?
C1' Cl1' 1.80(3) . ?
Fe1' C17' 2.081(5) . ?
Fe1' C12' 2.083(5) . ?
Fe1' C13' 2.086(5) . ?
Fe1' C18' 2.090(5) . ?
Fe1' C19' 2.095(5) . ?
Fe1' C11' 2.095(5) . ?
Fe1' C14' 2.099(5) . ?
Fe1' C16' 2.110(5) . ?
Fe1' C15' 2.114(5) . ?
Fe1' C10' 2.129(4) . ?
Fe2' C22' 2.042(5) . ?
Fe2' C23' 2.044(6) . ?
Fe2' C27' 2.045(6) . ?
Fe2' C24' 2.048(5) . ?
Fe2' C25' 2.050(6) . ?
Fe2' C26' 2.052(6) . ?
Fe2' C21' 2.053(5) . ?
Fe2' C28' 2.057(6) . ?
Fe2' C20' 2.059(5) . ?
Fe2' C29' 2.062(5) . ?
Fe3' C31' 2.040(5) . ?
Fe3' C30' 2.043(5) . ?
Fe3' C36' 2.048(5) . ?
Fe3' C34' 2.048(6) . ?
Fe3' C33' 2.053(6) . ?
Fe3' C38' 2.054(6) . ?
Fe3' C39' 2.056(5) . ?
Fe3' C32' 2.057(6) . ?
Fe3' C37' 2.058(6) . ?
Fe3' C35' 2.060(5) . ?
P' F2' 1.582(3) . ?
P' F6' 1.593(3) . ?
P' F1' 1.596(3) . ?
P' F4' 1.600(3) . ?
P' F5' 1.602(3) . ?
P' F3' 1.609(3) . ?
O' C' 1.427(5) . ?
C' C20' 1.511(7) . ?
C' C10' 1.522(6) . ?
C' C30' 1.523(6) . ?
C10' C14' 1.420(6) . ?
C10' C11' 1.429(6) . ?
C11' C12' 1.433(7) . ?
C12' C13' 1.415(7) . ?
C13' C14' 1.432(7) . ?
C15' C16' 1.418(8) . ?
C15' C19' 1.426(7) . ?
C16' C17' 1.420(7) . ?
C17' C18' 1.437(7) . ?
C18' C19' 1.432(7) . ?
C20' C21' 1.434(7) . ?
C20' C24' 1.437(7) . ?
C21' C22' 1.412(8) . ?
C22' C23' 1.413(9) . ?
C23' C24' 1.434(7) . ?
C25' C26' 1.431(8) . ?
C25' C29' 1.432(8) . ?
C26' C27' 1.421(9) . ?
C27' C28' 1.436(8) . ?
C28' C29' 1.428(8) . ?
C30' C31' 1.416(7) . ?
C30' C34' 1.439(7) . ?
C31' C32' 1.437(7) . ?
C32' C33' 1.418(8) . ?
C33' C34' 1.420(8) . ?
C35' C36' 1.416(7) . ?
C35' C39' 1.421(7) . ?
C36' C37' 1.430(7) . ?
C37' C38' 1.424(9) . ?
C38' C39' 1.413(7) . ?
C2 Cl4 1.705(13) . ?
C2 Cl3 1.709(13) . ?
C2' Cl4' 1.77(2) . ?
C2' Cl3' 1.78(2) . ?

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
C14 Fe1 C18 130.4(2) . . ?
C14 Fe1 C13 40.90(18) . . ?
C18 Fe1 C13 106.1(2) . . ?
C14 Fe1 C10 40.76(18) . . ?
C18 Fe1 C10 170.7(2) . . ?
C13 Fe1 C10 68.62(17) . . ?
C14 Fe1 C15 114.6(2) . . ?
C18 Fe1 C15 68.3(2) . . ?
C13 Fe1 C15 144.1(2) . . ?
C10 Fe1 C15 111.20(19) . . ?
C14 Fe1 C12 68.6(2) . . ?
C18 Fe1 C12 112.77(19) . . ?
C13 Fe1 C12 40.6(2) . . ?
C10 Fe1 C12 68.57(17) . . ?
C15 Fe1 C12 175.2(2) . . ?
C14 Fe1 C11 68.83(19) . . ?
C18 Fe1 C11 145.4(2) . . ?
C13 Fe1 C11 68.55(19) . . ?
C10 Fe1 C11 41.04(18) . . ?
C15 Fe1 C11 136.2(2) . . ?
C12 Fe1 C11 40.62(16) . . ?
C14 Fe1 C17 170.3(2) . . ?
C18 Fe1 C17 40.7(2) . . ?
C13 Fe1 C17 131.7(2) . . ?
C10 Fe1 C17 148.4(2) . . ?
C15 Fe1 C17 67.9(2) . . ?
C12 Fe1 C17 109.6(2) . . ?
C11 Fe1 C17 116.5(2) . . ?
C14 Fe1 C19 107.2(2) . . ?
C18 Fe1 C19 40.7(2) . . ?
C13 Fe1 C19 111.7(2) . . ?
C10 Fe1 C19 133.0(2) . . ?
C15 Fe1 C19 40.5(2) . . ?
C12 Fe1 C19 143.1(2) . . ?
C11 Fe1 C19 173.9(2) . . ?
C17 Fe1 C19 68.2(2) . . ?
C14 Fe1 C16 147.13(19) . . ?
C18 Fe1 C16 68.4(2) . . ?
C13 Fe1 C16 171.97(19) . . ?
C10 Fe1 C16 117.62(19) . . ?
C15 Fe1 C16 40.6(2) . . ?
C12 Fe1 C16 135.0(2) . . ?
C11 Fe1 C16 112.3(2) . . ?
C17 Fe1 C16 40.42(18) . . ?
C19 Fe1 C16 68.3(2) . . ?
C22 Fe2 C26 129.7(2) . . ?
C22 Fe2 C23 40.10(19) . . ?
C26 Fe2 C23 107.2(2) . . ?
C22 Fe2 C27 106.7(2) . . ?
C26 Fe2 C27 39.6(2) . . ?
C23 Fe2 C27 111.9(2) . . ?
C22 Fe2 C25 169.5(2) . . ?
C26 Fe2 C25 40.1(2) . . ?
C23 Fe2 C25 133.1(2) . . ?
C27 Fe2 C25 66.7(2) . . ?
C22 Fe2 C24 66.76(18) . . ?
C26 Fe2 C24 116.0(2) . . ?
C23 Fe2 C24 39.95(18) . . ?
C27 Fe2 C24 144.4(2) . . ?
C25 Fe2 C24 113.3(2) . . ?
C22 Fe2 C21 39.95(19) . . ?
C26 Fe2 C21 169.0(2) . . ?
C23 Fe2 C21 67.03(19) . . ?
C27 Fe2 C21 132.3(2) . . ?
C25 Fe2 C21 150.5(2) . . ?
C24 Fe2 C21 66.13(18) . . ?
C22 Fe2 C29 147.0(2) . . ?
C26 Fe2 C29 66.7(2) . . ?
C23 Fe2 C29 172.6(2) . . ?
C27 Fe2 C29 66.4(2) . . ?
C25 Fe2 C29 39.6(2) . . ?
C24 Fe2 C29 137.84(19) . . ?
C21 Fe2 C29 119.70(19) . . ?
C22 Fe2 C28 114.40(19) . . ?
C26 Fe2 C28 66.5(2) . . ?
C23 Fe2 C28 143.3(2) . . ?
C27 Fe2 C28 39.5(2) . . ?
C25 Fe2 C28 66.4(2) . . ?
C24 Fe2 C28 176.0(2) . . ?
C21 Fe2 C28 112.06(19) . . ?
C29 Fe2 C28 39.40(19) . . ?
C22 Fe2 C20 66.80(17) . . ?
C26 Fe2 C20 148.7(2) . . ?
C23 Fe2 C20 67.05(18) . . ?
C27 Fe2 C20 171.58(19) . . ?
C25 Fe2 C20 120.47(18) . . ?
C24 Fe2 C20 39.49(17) . . ?
C21 Fe2 C20 39.29(16) . . ?
C29 Fe2 C20 115.73(19) . . ?
C28 Fe2 C20 136.9(2) . . ?
C31 Fe3 C32 41.08(19) . . ?
C31 Fe3 C39 108.3(2) . . ?
C32 Fe3 C39 114.2(2) . . ?
C31 Fe3 C38 128.8(2) . . ?
C32 Fe3 C38 105.4(2) . . ?
C39 Fe3 C38 40.3(2) . . ?
C31 Fe3 C34 68.28(18) . . ?
C32 Fe3 C34 68.38(18) . . ?
C39 Fe3 C34 172.0(2) . . ?
C38 Fe3 C34 147.5(2) . . ?
C31 Fe3 C33 68.6(2) . . ?
C32 Fe3 C33 40.48(19) . . ?
C39 Fe3 C33 145.8(2) . . ?
C38 Fe3 C33 113.6(2) . . ?
C34 Fe3 C33 40.82(18) . . ?
C31 Fe3 C37 167.4(2) . . ?
C32 Fe3 C37 128.0(2) . . ?
C39 Fe3 C37 68.4(2) . . ?
C38 Fe3 C37 40.9(2) . . ?
C34 Fe3 C37 116.6(2) . . ?
C33 Fe3 C37 106.9(2) . . ?
C31 Fe3 C36 151.36(19) . . ?
C32 Fe3 C36 167.3(2) . . ?
C39 Fe3 C36 68.2(2) . . ?
C38 Fe3 C36 68.0(2) . . ?
C34 Fe3 C36 110.99(19) . . ?
C33 Fe3 C36 130.9(2) . . ?
C37 Fe3 C36 40.1(2) . . ?
C31 Fe3 C30 40.77(17) . . ?
C32 Fe3 C30 69.02(18) . . ?
C39 Fe3 C30 132.0(2) . . ?
C38 Fe3 C30 168.8(2) . . ?
C34 Fe3 C30 40.77(18) . . ?
C33 Fe3 C30 68.94(19) . . ?
C37 Fe3 C30 150.0(2) . . ?
C36 Fe3 C30 119.36(19) . . ?
C31 Fe3 C35 118.0(2) . . ?
C32 Fe3 C35 148.4(2) . . ?
C39 Fe3 C35 40.5(2) . . ?
C38 Fe3 C35 67.9(2) . . ?
C34 Fe3 C35 133.84(19) . . ?
C33 Fe3 C35 171.1(2) . . ?
C37 Fe3 C35 68.0(2) . . ?
C36 Fe3 C35 40.67(19) . . ?
C30 Fe3 C35 111.47(19) . . ?
F2 P F5 92.0(3) . . ?
F2 P F4 90.4(2) . . ?
F5 P F4 90.11(19) . . ?
F2 P F3 178.4(3) . . ?
F5 P F3 89.5(2) . . ?
F4 P F3 89.35(18) . . ?
F2 P F6 90.1(3) . . ?
F5 P F6 177.8(3) . . ?
F4 P F6 90.49(18) . . ?
F3 P F6 88.3(2) . . ?
F2 P F1 90.3(2) . . ?
F5 P F1 90.20(17) . . ?
F4 P F1 179.26(19) . . ?
F3 P F1 89.98(18) . . ?
F6 P F1 89.17(17) . . ?
O C C30 112.2(4) . . ?
O C C10 110.9(4) . . ?
C30 C C10 109.5(4) . . ?
O C C20 107.7(3) . . ?
C30 C C20 109.7(4) . . ?
C10 C C20 106.7(4) . . ?
C14 C10 C11 107.9(4) . . ?
C14 C10 C 125.6(4) . . ?
C11 C10 C 126.1(4) . . ?
C14 C10 Fe1 69.2(3) . . ?
C11 C10 Fe1 69.7(2) . . ?
C C10 Fe1 131.9(3) . . ?
C12 C11 C10 107.5(4) . . ?
C12 C11 Fe1 69.6(3) . . ?
C10 C11 Fe1 69.2(3) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 Fe1 69.6(3) . . ?
C11 C12 Fe1 69.8(3) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 Fe1 69.8(3) . . ?
C14 C13 Fe1 69.1(3) . . ?
C10 C14 C13 108.2(4) . . ?
C10 C14 Fe1 70.0(3) . . ?
C13 C14 Fe1 70.0(3) . . ?
C19 C15 C16 108.7(4) . . ?
C19 C15 Fe1 70.0(3) . . ?
C16 C15 Fe1 70.1(3) . . ?
C17 C16 C15 107.5(5) . . ?
C17 C16 Fe1 69.6(3) . . ?
C15 C16 Fe1 69.4(3) . . ?
C16 C17 C18 108.3(5) . . ?
C16 C17 Fe1 69.9(3) . . ?
C18 C17 Fe1 69.2(3) . . ?
C19 C18 C17 107.9(4) . . ?
C19 C18 Fe1 70.1(3) . . ?
C17 C18 Fe1 70.1(3) . . ?
C15 C19 C18 107.6(5) . . ?
C15 C19 Fe1 69.5(3) . . ?
C18 C19 Fe1 69.2(3) . . ?
C21 C20 C24 107.0(4) . . ?
C21 C20 C 126.1(4) . . ?
C24 C20 C 126.5(4) . . ?
C21 C20 Fe2 69.3(2) . . ?
C24 C20 Fe2 69.1(2) . . ?
C C20 Fe2 132.8(3) . . ?
C20 C21 C22 108.7(4) . . ?
C20 C21 Fe2 71.5(2) . . ?
C22 C21 Fe2 69.0(2) . . ?
C23 C22 C21 108.2(4) . . ?
C23 C22 Fe2 70.2(3) . . ?
C21 C22 Fe2 71.1(2) . . ?
C22 C23 C24 107.2(4) . . ?
C22 C23 Fe2 69.7(3) . . ?
C24 C23 Fe2 70.8(3) . . ?
C23 C24 C20 109.0(4) . . ?
C23 C24 Fe2 69.3(2) . . ?
C20 C24 Fe2 71.4(2) . . ?
C29 C25 C26 107.5(5) . . ?
C29 C25 Fe2 70.6(3) . . ?
C26 C25 Fe2 69.3(3) . . ?
C27 C26 C25 108.1(5) . . ?
C27 C26 Fe2 70.7(3) . . ?
C25 C26 Fe2 70.6(3) . . ?
C26 C27 C28 108.1(5) . . ?
C26 C27 Fe2 69.7(3) . . ?
C28 C27 Fe2 70.7(3) . . ?
C27 C28 C29 108.2(5) . . ?
C27 C28 Fe2 69.7(3) . . ?
C29 C28 Fe2 70.3(3) . . ?
C28 C29 C25 108.1(5) . . ?
C28 C29 Fe2 70.3(3) . . ?
C25 C29 Fe2 69.9(3) . . ?
C31 C30 C34 106.7(4) . . ?
C31 C30 C 127.8(4) . . ?
C34 C30 C 125.3(4) . . ?
C31 C30 Fe3 68.8(3) . . ?
C34 C30 Fe3 69.3(3) . . ?
C C30 Fe3 130.6(3) . . ?
C30 C31 C32 108.8(4) . . ?
C30 C31 Fe3 70.5(3) . . ?
C32 C31 Fe3 69.7(3) . . ?
C33 C32 C31 108.0(4) . . ?
C33 C32 Fe3 70.2(3) . . ?
C31 C32 Fe3 69.3(3) . . ?
C32 C33 C34 107.7(4) . . ?
C32 C33 Fe3 69.4(3) . . ?
C34 C33 Fe3 69.5(3) . . ?
C33 C34 C30 108.8(4) . . ?
C33 C34 Fe3 69.7(3) . . ?
C30 C34 Fe3 69.9(3) . . ?
C39 C35 C36 107.5(4) . . ?
C39 C35 Fe3 69.0(3) . . ?
C36 C35 Fe3 69.5(3) . . ?
C37 C36 C35 108.4(4) . . ?
C37 C36 Fe3 69.9(3) . . ?
C35 C36 Fe3 69.9(3) . . ?
C36 C37 C38 107.7(5) . . ?
C36 C37 Fe3 70.0(3) . . ?
C38 C37 Fe3 69.3(3) . . ?
C39 C38 C37 108.0(5) . . ?
C39 C38 Fe3 69.6(3) . . ?
C37 C38 Fe3 69.7(3) . . ?
C38 C39 C35 108.4(5) . . ?
C38 C39 Fe3 70.1(3) . . ?
C35 C39 Fe3 70.5(3) . . ?
Cl1 C1 Cl2 110.0(8) . . ?
Cl2' C1' Cl1' 113.7(17) . . ?
C17' Fe1' C12' 131.7(2) . . ?
C17' Fe1' C13' 110.0(2) . . ?
C12' Fe1' C13' 39.7(2) . . ?
C17' Fe1' C18' 40.3(2) . . ?
C12' Fe1' C18' 171.8(2) . . ?
C13' Fe1' C18' 135.3(2) . . ?
C17' Fe1' C19' 67.2(2) . . ?
C12' Fe1' C19' 145.1(2) . . ?
C13' Fe1' C19' 175.2(2) . . ?
C18' Fe1' C19' 40.0(2) . . ?
C17' Fe1' C11' 170.5(2) . . ?
C12' Fe1' C11' 40.11(19) . . ?
C13' Fe1' C11' 66.6(2) . . ?
C18' Fe1' C11' 148.0(2) . . ?
C19' Fe1' C11' 116.8(2) . . ?
C17' Fe1' C14' 117.3(2) . . ?
C12' Fe1' C14' 67.0(2) . . ?
C13' Fe1' C14' 40.01(19) . . ?
C18' Fe1' C14' 113.4(2) . . ?
C19' Fe1' C14' 137.1(2) . . ?
C11' Fe1' C14' 66.35(19) . . ?
C17' Fe1' C16' 39.6(2) . . ?
C12' Fe1' C16' 108.1(2) . . ?
C13' Fe1' C16' 114.3(2) . . ?
C18' Fe1' C16' 66.8(2) . . ?
C19' Fe1' C16' 66.3(2) . . ?
C11' Fe1' C16' 132.5(2) . . ?
C14' Fe1' C16' 146.2(2) . . ?
C17' Fe1' C15' 66.6(2) . . ?
C12' Fe1' C15' 113.6(2) . . ?
C13' Fe1' C15' 143.7(2) . . ?
C18' Fe1' C15' 66.9(2) . . ?
C19' Fe1' C15' 39.6(2) . . ?
C11' Fe1' C15' 110.4(2) . . ?
C14' Fe1' C15' 174.6(2) . . ?
C16' Fe1' C15' 39.2(2) . . ?
C17' Fe1' C10' 148.57(19) . . ?
C12' Fe1' C10' 66.93(19) . . ?
C13' Fe1' C10' 66.53(19) . . ?
C18' Fe1' C10' 118.9(2) . . ?
C19' Fe1' C10' 113.7(2) . . ?
C11' Fe1' C10' 39.53(17) . . ?
C14' Fe1' C10' 39.23(18) . . ?
C16' Fe1' C10' 171.8(2) . . ?
C15' Fe1' C10' 135.5(2) . . ?
C22' Fe2' C23' 40.5(2) . . ?
C22' Fe2' C27' 112.3(2) . . ?
C23' Fe2' C27' 104.9(2) . . ?
C22' Fe2' C24' 68.6(2) . . ?
C23' Fe2' C24' 41.04(19) . . ?
C27' Fe2' C24' 129.1(2) . . ?
C22' Fe2' C25' 129.7(3) . . ?
C23' Fe2' C25' 166.5(2) . . ?
C27' Fe2' C25' 68.6(3) . . ?
C24' Fe2' C25' 152.0(2) . . ?
C22' Fe2' C26' 105.4(2) . . ?
C23' Fe2' C26' 126.7(2) . . ?
C27' Fe2' C26' 40.6(3) . . ?
C24' Fe2' C26' 166.5(2) . . ?
C25' Fe2' C26' 40.8(2) . . ?
C22' Fe2' C21' 40.3(2) . . ?
C23' Fe2' C21' 68.0(2) . . ?
C27' Fe2' C21' 145.7(2) . . ?
C24' Fe2' C21' 68.4(2) . . ?
C25' Fe2' C21' 110.3(3) . . ?
C26' Fe2' C21' 115.4(2) . . ?
C22' Fe2' C28' 145.6(2) . . ?
C23' Fe2' C28' 114.5(3) . . ?
C27' Fe2' C28' 41.0(2) . . ?
C24' Fe2' C28' 108.9(2) . . ?
C25' Fe2' C28' 68.8(3) . . ?
C26' Fe2' C28' 68.8(2) . . ?
C21' Fe2' C28' 173.0(2) . . ?
C22' Fe2' C20' 68.7(2) . . ?
C23' Fe2' C20' 68.9(2) . . ?
C27' Fe2' C20' 169.7(2) . . ?
C24' Fe2' C20' 41.0(2) . . ?
C25' Fe2' C20' 119.3(2) . . ?
C26' Fe2' C20' 149.7(2) . . ?
C21' Fe2' C20' 40.81(19) . . ?
C28' Fe2' C20' 133.0(2) . . ?
C22' Fe2' C29' 170.2(3) . . ?
C23' Fe2' C29' 149.3(2) . . ?
C27' Fe2' C29' 68.3(2) . . ?
C24' Fe2' C29' 119.1(2) . . ?
C25' Fe2' C29' 40.8(2) . . ?
C26' Fe2' C29' 68.4(2) . . ?
C21' Fe2' C29' 134.4(2) . . ?
C28' Fe2' C29' 40.6(2) . . ?
C20' Fe2' C29' 112.6(2) . . ?
C31' Fe3' C30' 40.6(2) . . ?
C31' Fe3' C36' 156.4(2) . . ?
C30' Fe3' C36' 121.6(2) . . ?
C31' Fe3' C34' 68.4(2) . . ?
C30' Fe3' C34' 41.2(2) . . ?
C36' Fe3' C34' 108.7(2) . . ?
C31' Fe3' C33' 68.3(2) . . ?
C30' Fe3' C33' 68.8(2) . . ?
C36' Fe3' C33' 125.7(2) . . ?
C34' Fe3' C33' 40.5(2) . . ?
C31' Fe3' C38' 123.7(2) . . ?
C30' Fe3' C38' 160.5(2) . . ?
C36' Fe3' C38' 68.5(2) . . ?
C34' Fe3' C38' 156.5(2) . . ?
C33' Fe3' C38' 120.8(2) . . ?
C31' Fe3' C39' 107.2(2) . . ?
C30' Fe3' C39' 124.5(2) . . ?
C36' Fe3' C39' 68.0(2) . . ?
C34' Fe3' C39' 162.3(2) . . ?
C33' Fe3' C39' 155.5(2) . . ?
C38' Fe3' C39' 40.2(2) . . ?
C31' Fe3' C32' 41.1(2) . . ?
C30' Fe3' C32' 69.0(2) . . ?
C36' Fe3' C32' 161.6(2) . . ?
C34' Fe3' C32' 68.4(2) . . ?
C33' Fe3' C32' 40.4(2) . . ?
C38' Fe3' C32' 106.5(3) . . ?
C39' Fe3' C32' 120.3(2) . . ?
C31' Fe3' C37' 160.9(2) . . ?
C30' Fe3' C37' 157.5(2) . . ?
C36' Fe3' C37' 40.77(19) . . ?
C34' Fe3' C37' 122.0(2) . . ?
C33' Fe3' C37' 108.3(2) . . ?
C38' Fe3' C37' 40.5(2) . . ?
C39' Fe3' C37' 67.7(2) . . ?
C32' Fe3' C37' 124.1(2) . . ?
C31' Fe3' C35' 121.1(2) . . ?
C30' Fe3' C35' 107.98(18) . . ?
C36' Fe3' C35' 40.32(19) . . ?
C34' Fe3' C35' 126.0(2) . . ?
C33' Fe3' C35' 162.7(2) . . ?
C38' Fe3' C35' 68.0(2) . . ?
C39' Fe3' C35' 40.39(19) . . ?
C32' Fe3' C35' 155.9(2) . . ?
C37' Fe3' C35' 67.8(2) . . ?
F2' P' F6' 90.9(2) . . ?
F2' P' F1' 90.9(2) . . ?
F6' P' F1' 89.85(17) . . ?
F2' P' F4' 89.72(19) . . ?
F6' P' F4' 90.43(17) . . ?
F1' P' F4' 179.3(2) . . ?
F2' P' F5' 90.21(19) . . ?
F6' P' F5' 178.9(2) . . ?
F1' P' F5' 90.13(17) . . ?
F4' P' F5' 89.58(17) . . ?
F2' P' F3' 178.5(2) . . ?
F6' P' F3' 90.3(2) . . ?
F1' P' F3' 90.08(19) . . ?
F4' P' F3' 89.25(18) . . ?
F5' P' F3' 88.64(19) . . ?
O' C' C20' 111.6(4) . . ?
O' C' C10' 107.4(3) . . ?
C20' C' C10' 110.2(4) . . ?
O' C' C30' 110.2(4) . . ?
C20' C' C30' 110.9(4) . . ?
C10' C' C30' 106.4(4) . . ?
C14' C10' C11' 107.3(4) . . ?
C14' C10' C' 126.4(4) . . ?
C11' C10' C' 126.1(4) . . ?
C14' C10' Fe1' 69.2(3) . . ?
C11' C10' Fe1' 68.9(3) . . ?
C' C10' Fe1' 131.2(3) . . ?
C10' C11' C12' 108.5(4) . . ?
C10' C11' Fe1' 71.5(3) . . ?
C12' C11' Fe1' 69.5(3) . . ?
C13' C12' C11' 107.5(4) . . ?
C13' C12' Fe1' 70.3(3) . . ?
C11' C12' Fe1' 70.4(3) . . ?
C12' C13' C14' 108.3(5) . . ?
C12' C13' Fe1' 70.0(3) . . ?
C14' C13' Fe1' 70.5(3) . . ?
C10' C14' C13' 108.4(4) . . ?
C10' C14' Fe1' 71.5(3) . . ?
C13' C14' Fe1' 69.5(3) . . ?
C16' C15' C19' 107.9(5) . . ?
C16' C15' Fe1' 70.2(3) . . ?
C19' C15' Fe1' 69.5(3) . . ?
C15' C16' C17' 108.6(5) . . ?
C15' C16' Fe1' 70.5(3) . . ?
C17' C16' Fe1' 69.1(3) . . ?
C16' C17' C18' 108.0(5) . . ?
C16' C17' Fe1' 71.3(3) . . ?
C18' C17' Fe1' 70.2(3) . . ?
C19' C18' C17' 107.2(5) . . ?
C19' C18' Fe1' 70.2(3) . . ?
C17' C18' Fe1' 69.5(3) . . ?
C15' C19' C18' 108.3(5) . . ?
C15' C19' Fe1' 70.9(3) . . ?
C18' C19' Fe1' 69.8(3) . . ?
C21' C20' C24' 106.9(5) . . ?
C21' C20' C' 126.2(5) . . ?
C24' C20' C' 126.6(4) . . ?
C21' C20' Fe2' 69.4(3) . . ?
C24' C20' Fe2' 69.1(3) . . ?
C' C20' Fe2' 131.3(3) . . ?
C22' C21' C20' 108.8(5) . . ?
C22' C21' Fe2' 69.4(3) . . ?
C20' C21' Fe2' 69.8(3) . . ?
C23' C22' C21' 108.5(4) . . ?
C23' C22' Fe2' 69.8(3) . . ?
C21' C22' Fe2' 70.3(3) . . ?
C22' C23' C24' 108.1(5) . . ?
C22' C23' Fe2' 69.7(4) . . ?
C24' C23' Fe2' 69.6(3) . . ?
C23' C24' C20' 107.8(5) . . ?
C23' C24' Fe2' 69.3(3) . . ?
C20' C24' Fe2' 69.9(3) . . ?
C26' C25' C29' 107.8(6) . . ?
C26' C25' Fe2' 69.7(4) . . ?
C29' C25' Fe2' 70.1(3) . . ?
C27' C26' C25' 107.9(5) . . ?
C27' C26' Fe2' 69.4(3) . . ?
C25' C26' Fe2' 69.5(3) . . ?
C26' C27' C28' 108.6(5) . . ?
C26' C27' Fe2' 70.0(3) . . ?
C28' C27' Fe2' 70.0(3) . . ?
C29' C28' C27' 107.2(5) . . ?
C29' C28' Fe2' 69.9(3) . . ?
C27' C28' Fe2' 69.0(3) . . ?
C28' C29' C25' 108.4(5) . . ?
C28' C29' Fe2' 69.5(3) . . ?
C25' C29' Fe2' 69.1(3) . . ?
C31' C30' C34' 107.2(4) . . ?
C31' C30' C' 125.5(4) . . ?
C34' C30' C' 126.9(5) . . ?
C31' C30' Fe3' 69.6(3) . . ?
C34' C30' Fe3' 69.6(3) . . ?
C' C30' Fe3' 130.9(3) . . ?
C30' C31' C32' 108.9(5) . . ?
C30' C31' Fe3' 69.8(3) . . ?
C32' C31' Fe3' 70.1(3) . . ?
C33' C32' C31' 107.1(5) . . ?
C33' C32' Fe3' 69.7(3) . . ?
C31' C32' Fe3' 68.8(3) . . ?
C32' C33' C34' 108.8(5) . . ?
C32' C33' Fe3' 70.0(3) . . ?
C34' C33' Fe3' 69.6(3) . . ?
C33' C34' C30' 108.0(5) . . ?
C33' C34' Fe3' 69.9(3) . . ?
C30' C34' Fe3' 69.2(3) . . ?
C36' C35' C39' 108.1(4) . . ?
C36' C35' Fe3' 69.4(3) . . ?
C39' C35' Fe3' 69.7(3) . . ?
C35' C36' C37' 107.6(5) . . ?
C35' C36' Fe3' 70.3(3) . . ?
C37' C36' Fe3' 70.0(3) . . ?
C38' C37' C36' 108.0(5) . . ?
C38' C37' Fe3' 69.6(3) . . ?
C36' C37' Fe3' 69.2(3) . . ?
C39' C38' C37' 107.7(5) . . ?
C39' C38' Fe3' 69.9(3) . . ?
C37' C38' Fe3' 69.9(4) . . ?
C38' C39' C35' 108.6(5) . . ?
C38' C39' Fe3' 69.8(3) . . ?
C35' C39' Fe3' 70.0(3) . . ?
Cl4 C2 Cl3 116.1(11) . . ?
Cl4' C2' Cl3' 109.0(13) . . ?

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
O C C10 C14 -43.9(6) . . . . ?
C30 C C10 C14 80.4(6) . . . . ?
C20 C C10 C14 -160.9(4) . . . . ?
O C C10 C11 143.8(4) . . . . ?
C30 C C10 C11 -91.8(5) . . . . ?
C20 C C10 C11 26.8(6) . . . . ?
C14 C10 C11 C12 -0.4(5) . . . . ?
C C10 C11 C12 173.0(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C11 C10 C14 C13 0.6(5) . . . . ?
C C10 C14 C13 -172.9(4) . . . . ?
C12 C13 C14 C10 -0.6(5) . . . . ?
C19 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C16 C15 C19 C18 0.7(6) . . . . ?
C17 C18 C19 C15 -1.0(6) . . . . ?
O C C20 C21 -27.7(6) . . . . ?
C30 C C20 C21 -150.0(4) . . . . ?
C10 C C20 C21 91.4(5) . . . . ?
O C C20 C24 161.3(4) . . . . ?
C30 C C20 C24 39.0(6) . . . . ?
C10 C C20 C24 -79.6(5) . . . . ?
C24 C20 C21 C22 0.1(5) . . . . ?
C C20 C21 C22 -172.3(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C20 0.2(5) . . . . ?
C21 C20 C24 C23 -0.2(5) . . . . ?
C C20 C24 C23 172.2(4) . . . . ?
C29 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C28 C29 C25 0.2(5) . . . . ?
C26 C25 C29 C28 -0.5(5) . . . . ?
O C C30 C31 -37.8(6) . . . . ?
C10 C C30 C31 -161.4(5) . . . . ?
C20 C C30 C31 81.8(6) . . . . ?
O C C30 C34 147.8(4) . . . . ?
C10 C C30 C34 24.2(6) . . . . ?
C20 C C30 C34 -92.6(5) . . . . ?
C34 C30 C31 C32 0.2(5) . . . . ?
C C30 C31 C32 -175.0(5) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C30 0.1(6) . . . . ?
C31 C30 C34 C33 -0.2(6) . . . . ?
C C30 C34 C33 175.2(4) . . . . ?
C39 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C35 1.0(6) . . . . ?
C36 C35 C39 C38 -1.1(6) . . . . ?
O' C' C10' C14' -157.1(4) . . . . ?
C20' C' C10' C14' -35.3(6) . . . . ?
C30' C' C10' C14' 84.9(6) . . . . ?
O' C' C10' C11' 29.0(6) . . . . ?
C20' C' C10' C11' 150.8(5) . . . . ?
C30' C' C10' C11' -89.0(5) . . . . ?
C14' C10' C11' C12' -1.1(5) . . . . ?
C' C10' C11' C12' 173.7(4) . . . . ?
C10' C11' C12' C13' 0.4(5) . . . . ?
C11' C12' C13' C14' 0.5(5) . . . . ?
C11' C10' C14' C13' 1.4(5) . . . . ?
C' C10' C14' C13' -173.4(4) . . . . ?
C12' C13' C14' C10' -1.2(6) . . . . ?
C19' C15' C16' C17' -0.7(6) . . . . ?
C15' C16' C17' C18' 1.2(6) . . . . ?
C16' C17' C18' C19' -1.3(6) . . . . ?
C16' C15' C19' C18' 0.0(6) . . . . ?
C17' C18' C19' C15' 0.8(6) . . . . ?
O' C' C20' C21' -153.1(5) . . . . ?
C10' C' C20' C21' 87.6(6) . . . . ?
C30' C' C20' C21' -29.9(7) . . . . ?
O' C' C20' C24' 34.0(6) . . . . ?
C10' C' C20' C24' -85.3(6) . . . . ?
C30' C' C20' C24' 157.2(5) . . . . ?
C24' C20' C21' C22' -0.5(6) . . . . ?
C' C20' C21' C22' -174.6(5) . . . . ?
C20' C21' C22' C23' 0.7(7) . . . . ?
C21' C22' C23' C24' -0.6(7) . . . . ?
C22' C23' C24' C20' 0.3(6) . . . . ?
C21' C20' C24' C23' 0.1(6) . . . . ?
C' C20' C24' C23' 174.2(5) . . . . ?
C29' C25' C26' C27' 1.0(7) . . . . ?
C25' C26' C27' C28' -0.5(7) . . . . ?
C26' C27' C28' C29' -0.2(7) . . . . ?
C27' C28' C29' C25' 0.9(6) . . . . ?
C26' C25' C29' C28' -1.2(6) . . . . ?
O' C' C30' C31' 47.0(6) . . . . ?
C20' C' C30' C31' -77.1(6) . . . . ?
C10' C' C30' C31' 163.1(5) . . . . ?
O' C' C30' C34' -140.4(5) . . . . ?
C20' C' C30' C34' 95.6(6) . . . . ?
C10' C' C30' C34' -24.2(6) . . . . ?
C34' C30' C31' C32' 0.4(6) . . . . ?
C' C30' C31' C32' 174.2(5) . . . . ?
C30' C31' C32' C33' -0.2(6) . . . . ?
C31' C32' C33' C34' 0.0(7) . . . . ?
C32' C33' C34' C30' 0.2(7) . . . . ?
C31' C30' C34' C33' -0.3(6) . . . . ?
C' C30' C34' C33' -174.1(5) . . . . ?
C39' C35' C36' C37' -1.2(6) . . . . ?
C35' C36' C37' C38' 1.6(7) . . . . ?
C36' C37' C38' C39' -1.3(7) . . . . ?
C37' C38' C39' C35' 0.6(7) . . . . ?
C36' C35' C39' C38' 0.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        72.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.086
#=============================================================================
# end of cif data for "mima08" (compound 2)
#=============================================================================
#=============================================================================
# end of cif file
#=============================================================================