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


data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Weigand, Jan'
'Feldmann, Kai-Oliver'
'Frohlich, Roland'

_publ_contact_author_name        'Dr Jan Weigand'
_publ_contact_author_email       jweigand@uni-muenster.de

_publ_section_title              
;
Access to Catenated and Branched Polyphosphorus
Ligands and Coordination Complexes via a Tris(pyrazolyl)phosphane

;

# Attachment '- compound_9.cif'

data_fro6358
_database_code_depnum_ccdc_archive 'CCDC 860158'
#TrackingRef '- compound_9.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H51 Fe N2 O4 P3'
_chemical_formula_weight         688.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.7852(2)
_cell_length_b                   29.8186(3)
_cell_length_c                   20.3837(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.865(1)
_cell_angle_gamma                90.00
_cell_volume                     7095.82(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15688
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46999
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         28.28
_reflns_number_total             17177
_reflns_number_gt                13877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0159P)^2^+11.0925P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17177
_refine_ls_number_parameters     779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.23353(3) 0.972300(13) 0.174859(18) 0.03030(9) Uani 1 1 d . . .
P1A P 0.06984(5) 1.00869(2) 0.19108(3) 0.02597(13) Uani 1 1 d . . .
P2A P 0.08991(5) 1.02511(2) 0.29902(3) 0.02850(13) Uani 1 1 d . . .
P3A P -0.06649(6) 1.06180(2) 0.31642(3) 0.03037(14) Uani 1 1 d . . .
C1A C 0.3172(2) 1.01422(11) 0.22215(14) 0.0405(6) Uani 1 1 d . . .
O1A O 0.37769(19) 1.03968(8) 0.25096(12) 0.0574(6) Uani 1 1 d . . .
C2A C 0.3643(3) 0.94525(11) 0.16468(17) 0.0475(7) Uani 1 1 d . . .
O2A O 0.4488(2) 0.92810(10) 0.15777(16) 0.0779(8) Uani 1 1 d . . .
C3A C 0.2033(2) 0.97724(10) 0.08711(14) 0.0388(6) Uani 1 1 d . . .
O3A O 0.1927(2) 0.97817(9) 0.03028(10) 0.0595(6) Uani 1 1 d . . .
C4A C 0.1806(2) 0.92170(10) 0.20865(14) 0.0387(6) Uani 1 1 d . . .
O4A O 0.1511(2) 0.88787(7) 0.22649(12) 0.0575(6) Uani 1 1 d . . .
C11A C -0.0648(2) 0.97665(8) 0.16738(12) 0.0294(5) Uani 1 1 d . . .
H11A H -0.0675 0.9545 0.2033 0.035 Uiso 1 1 calc R . .
C12A C -0.0686(2) 0.94888(9) 0.10363(14) 0.0377(6) Uani 1 1 d . . .
H12A H -0.0715 0.9689 0.0654 0.045 Uiso 1 1 calc R . .
H12B H 0.0007 0.9305 0.1056 0.045 Uiso 1 1 calc R . .
C13A C -0.1745(3) 0.91864(11) 0.09585(16) 0.0492(8) Uani 1 1 d . . .
H13A H -0.1786 0.9022 0.0540 0.059 Uiso 1 1 calc R . .
H13B H -0.1669 0.8966 0.1319 0.059 Uiso 1 1 calc R . .
C14A C -0.2848(3) 0.94484(12) 0.09668(16) 0.0511(8) Uani 1 1 d . . .
H14A H -0.3495 0.9240 0.0946 0.061 Uiso 1 1 calc R . .
H14B H -0.2976 0.9644 0.0578 0.061 Uiso 1 1 calc R . .
C15A C -0.2784(2) 0.97307(11) 0.15944(16) 0.0467(7) Uani 1 1 d . . .
H15A H -0.2727 0.9533 0.1982 0.056 Uiso 1 1 calc R . .
H15B H -0.3486 0.9909 0.1583 0.056 Uiso 1 1 calc R . .
C16A C -0.1747(2) 1.00427(10) 0.16555(14) 0.0369(6) Uani 1 1 d . . .
H16A H -0.1716 1.0221 0.2061 0.044 Uiso 1 1 calc R . .
H16B H -0.1818 1.0249 0.1278 0.044 Uiso 1 1 calc R . .
C21A C 0.0441(2) 1.06576(8) 0.15625(12) 0.0296(5) Uani 1 1 d . . .
H21A H -0.0274 1.0768 0.1711 0.036 Uiso 1 1 calc R . .
C22A C 0.1381(2) 1.09951(9) 0.18061(13) 0.0352(6) Uani 1 1 d . . .
H22A H 0.2105 1.0899 0.1665 0.042 Uiso 1 1 calc R . .
H22B H 0.1486 1.1005 0.2291 0.042 Uiso 1 1 calc R . .
C23A C 0.1068(3) 1.14629(9) 0.15301(15) 0.0441(7) Uani 1 1 d . . .
H23A H 0.0394 1.1572 0.1715 0.053 Uiso 1 1 calc R . .
H23B H 0.1703 1.1669 0.1670 0.053 Uiso 1 1 calc R . .
C24A C 0.0813(3) 1.14663(10) 0.07785(16) 0.0475(7) Uani 1 1 d . . .
H24A H 0.0552 1.1766 0.0628 0.057 Uiso 1 1 calc R . .
H24B H 0.1515 1.1399 0.0590 0.057 Uiso 1 1 calc R . .
C25A C -0.0101(3) 1.11231(10) 0.05348(15) 0.0451(7) Uani 1 1 d . . .
H25A H -0.0212 1.1117 0.0050 0.054 Uiso 1 1 calc R . .
H25B H -0.0828 1.1210 0.0681 0.054 Uiso 1 1 calc R . .
C26A C 0.0242(3) 1.06555(9) 0.08004(13) 0.0382(6) Uani 1 1 d . . .
H26A H 0.0945 1.0561 0.0632 0.046 Uiso 1 1 calc R . .
H26B H -0.0364 1.0441 0.0644 0.046 Uiso 1 1 calc R . .
N31A N 0.08806(19) 0.97167(7) 0.33267(10) 0.0329(5) Uani 1 1 d . . .
N32A N -0.0018(2) 0.94213(7) 0.31692(11) 0.0362(5) Uani 1 1 d . . .
C33A C 0.0286(3) 0.90535(10) 0.35120(15) 0.0446(7) Uani 1 1 d . . .
C34A C 0.1370(3) 0.91054(11) 0.38947(15) 0.0482(7) Uani 1 1 d . . .
H34A H 0.1763 0.8892 0.4180 0.058 Uiso 1 1 calc R . .
C35A C 0.1735(2) 0.95264(10) 0.37699(13) 0.0397(6) Uani 1 1 d . . .
C36A C -0.0502(3) 0.86589(11) 0.34332(19) 0.0591(9) Uani 1 1 d . . .
H36A H -0.1208 0.8742 0.3157 0.089 Uiso 1 1 calc R . .
H36B H -0.0671 0.8564 0.3865 0.089 Uiso 1 1 calc R . .
H36C H -0.0139 0.8415 0.3226 0.089 Uiso 1 1 calc R . .
C37A C 0.2822(3) 0.97652(12) 0.40123(15) 0.0521(8) Uani 1 1 d . . .
H37A H 0.3261 0.9590 0.4359 0.078 Uiso 1 1 calc R . .
H37B H 0.2647 1.0056 0.4187 0.078 Uiso 1 1 calc R . .
H37C H 0.3264 0.9805 0.3649 0.078 Uiso 1 1 calc R . .
C41A C -0.1648(2) 1.01884(9) 0.34475(13) 0.0353(6) Uani 1 1 d . . .
H41A H -0.1588 0.9922 0.3165 0.042 Uiso 1 1 calc R . .
C42A C -0.2911(2) 1.03409(11) 0.33087(16) 0.0433(7) Uani 1 1 d . . .
H42A H -0.3028 1.0600 0.3588 0.052 Uiso 1 1 calc R . .
H42B H -0.3090 1.0433 0.2844 0.052 Uiso 1 1 calc R . .
C43A C -0.3709(3) 0.99604(12) 0.34521(16) 0.0506(8) Uani 1 1 d . . .
H43A H -0.4503 1.0067 0.3381 0.061 Uiso 1 1 calc R . .
H43B H -0.3642 0.9713 0.3144 0.061 Uiso 1 1 calc R . .
C44A C -0.3420(3) 0.97916(13) 0.41606(17) 0.0568(9) Uani 1 1 d . . .
H44A H -0.3563 1.0031 0.4469 0.068 Uiso 1 1 calc R . .
H44B H -0.3919 0.9538 0.4230 0.068 Uiso 1 1 calc R . .
C45A C -0.2176(3) 0.96447(11) 0.43034(16) 0.0508(8) Uani 1 1 d . . .
H45A H -0.2054 0.9385 0.4027 0.061 Uiso 1 1 calc R . .
H45B H -0.2004 0.9554 0.4768 0.061 Uiso 1 1 calc R . .
C46A C -0.1362(2) 1.00241(10) 0.41638(14) 0.0397(6) Uani 1 1 d . . .
H46A H -0.1430 1.0274 0.4469 0.048 Uiso 1 1 calc R . .
H46B H -0.0570 0.9916 0.4239 0.048 Uiso 1 1 calc R . .
C51A C -0.0124(2) 1.09498(9) 0.39233(13) 0.0329(5) Uani 1 1 d . . .
H51A H 0.0045 1.0743 0.4305 0.039 Uiso 1 1 calc R . .
C52A C -0.1090(3) 1.12691(11) 0.40489(16) 0.0470(7) Uani 1 1 d . . .
H52A H -0.1329 1.1445 0.3648 0.056 Uiso 1 1 calc R . .
H52B H -0.1751 1.1093 0.4144 0.056 Uiso 1 1 calc R . .
C53A C -0.0723(3) 1.15865(12) 0.46260(16) 0.0532(8) Uani 1 1 d . . .
H53A H -0.1348 1.1796 0.4670 0.064 Uiso 1 1 calc R . .
H53B H -0.0575 1.1413 0.5037 0.064 Uiso 1 1 calc R . .
C54A C 0.0336(3) 1.18475(11) 0.45317(17) 0.0518(8) Uani 1 1 d . . .
H54A H 0.0570 1.2034 0.4923 0.062 Uiso 1 1 calc R . .
H54B H 0.0169 1.2046 0.4148 0.062 Uiso 1 1 calc R . .
C55A C 0.1301(3) 1.15317(11) 0.44261(18) 0.0536(8) Uani 1 1 d . . .
H55A H 0.1516 1.1354 0.4828 0.064 Uiso 1 1 calc R . .
H55B H 0.1971 1.1707 0.4344 0.064 Uiso 1 1 calc R . .
C56A C 0.0954(3) 1.12175(11) 0.38418(17) 0.0500(8) Uani 1 1 d . . .
H56A H 0.1584 1.1009 0.3801 0.060 Uiso 1 1 calc R . .
H56B H 0.0816 1.1394 0.3433 0.060 Uiso 1 1 calc R . .
Fe1B Fe 0.30486(3) 1.276222(13) 0.35175(2) 0.03743(10) Uani 1 1 d . . .
P1B P 0.46749(5) 1.24100(2) 0.33130(3) 0.02760(13) Uani 1 1 d . . .
P2B P 0.44182(5) 1.22131(2) 0.22455(3) 0.02672(13) Uani 1 1 d . . .
P3B P 0.59807(5) 1.18455(2) 0.20699(3) 0.02809(13) Uani 1 1 d . . .
C1B C 0.2210(2) 1.23267(10) 0.30896(14) 0.0382(6) Uani 1 1 d . . .
O1B O 0.15858(19) 1.20680(8) 0.28283(11) 0.0536(6) Uani 1 1 d . . .
C2B C 0.1739(3) 1.29901(13) 0.3686(3) 0.0822(15) Uani 1 1 d . . .
O2B O 0.0879(3) 1.31253(12) 0.3792(3) 0.158(2) Uani 1 1 d . . .
C3B C 0.3536(3) 1.27765(12) 0.43877(18) 0.0560(9) Uani 1 1 d . . .
O3B O 0.3794(3) 1.28057(11) 0.49505(13) 0.0844(9) Uani 1 1 d . . .
C4B C 0.3387(3) 1.32579(10) 0.30789(16) 0.0437(7) Uani 1 1 d . . .
O4B O 0.3527(2) 1.35903(8) 0.28202(13) 0.0635(7) Uani 1 1 d . . .
C11B C 0.6028(2) 1.27375(9) 0.35043(12) 0.0308(5) Uani 1 1 d . . .
H11B H 0.6052 1.2937 0.3118 0.037 Uiso 1 1 calc R . .
C12B C 0.6082(2) 1.30520(11) 0.41063(15) 0.0431(7) Uani 1 1 d . . .
H12C H 0.5396 1.3241 0.4064 0.052 Uiso 1 1 calc R . .
H12D H 0.6104 1.2874 0.4512 0.052 Uiso 1 1 calc R . .
C13B C 0.7150(3) 1.33464(12) 0.41475(18) 0.0532(8) Uani 1 1 d . . .
H13C H 0.7079 1.3547 0.3763 0.064 Uiso 1 1 calc R . .
H13D H 0.7200 1.3533 0.4546 0.064 Uiso 1 1 calc R . .
C14B C 0.8243(3) 1.30747(12) 0.41676(16) 0.0532(8) Uani 1 1 d . . .
H14C H 0.8368 1.2900 0.4578 0.064 Uiso 1 1 calc R . .
H14D H 0.8896 1.3278 0.4163 0.064 Uiso 1 1 calc R . .
C15B C 0.8169(2) 1.27607(11) 0.35769(15) 0.0423(7) Uani 1 1 d . . .
H15C H 0.8863 1.2577 0.3609 0.051 Uiso 1 1 calc R . .
H15D H 0.8118 1.2937 0.3168 0.051 Uiso 1 1 calc R . .
C16B C 0.7121(2) 1.24564(9) 0.35517(14) 0.0355(6) Uani 1 1 d . . .
H16C H 0.7188 1.2270 0.3951 0.043 Uiso 1 1 calc R . .
H16D H 0.7082 1.2257 0.3167 0.043 Uiso 1 1 calc R . .
C21B C 0.4968(2) 1.18476(8) 0.36960(12) 0.0298(5) Uani 1 1 d . . .
H21B H 0.5685 1.1737 0.3549 0.036 Uiso 1 1 calc R . .
C22B C 0.4045(2) 1.14974(9) 0.34814(14) 0.0355(6) Uani 1 1 d . . .
H22C H 0.3927 1.1474 0.2997 0.043 Uiso 1 1 calc R . .
H22D H 0.3321 1.1592 0.3624 0.043 Uiso 1 1 calc R . .
C23B C 0.4394(3) 1.10395(10) 0.37826(15) 0.0453(7) Uani 1 1 d . . .
H23C H 0.3765 1.0827 0.3666 0.054 Uiso 1 1 calc R . .
H23D H 0.5061 1.0929 0.3593 0.054 Uiso 1 1 calc R . .
C24B C 0.4684(3) 1.10594(11) 0.45332(16) 0.0519(8) Uani 1 1 d . . .
H24C H 0.3989 1.1126 0.4729 0.062 Uiso 1 1 calc R . .
H24D H 0.4973 1.0767 0.4699 0.062 Uiso 1 1 calc R . .
C25B C 0.5577(3) 1.14146(12) 0.47439(16) 0.0537(8) Uani 1 1 d . . .
H25C H 0.6301 1.1331 0.4591 0.064 Uiso 1 1 calc R . .
H25D H 0.5708 1.1434 0.5228 0.064 Uiso 1 1 calc R . .
C26B C 0.5184(3) 1.18725(10) 0.44540(13) 0.0432(7) Uani 1 1 d . . .
H26C H 0.4479 1.1963 0.4623 0.052 Uiso 1 1 calc R . .
H26D H 0.5773 1.2098 0.4592 0.052 Uiso 1 1 calc R . .
N31B N 0.43667(17) 1.27354(7) 0.18639(10) 0.0299(4) Uani 1 1 d . . .
N32B N 0.52220(18) 1.30548(7) 0.19950(11) 0.0327(5) Uani 1 1 d . . .
C33B C 0.4860(2) 1.33989(9) 0.16168(13) 0.0357(6) Uani 1 1 d . . .
C34B C 0.3800(3) 1.33103(10) 0.12377(14) 0.0421(6) Uani 1 1 d . . .
H34B H 0.3382 1.3504 0.0930 0.050 Uiso 1 1 calc R . .
C35B C 0.3494(2) 1.28880(10) 0.14031(13) 0.0363(6) Uani 1 1 d . . .
C36B C 0.5560(3) 1.38219(10) 0.16565(16) 0.0478(7) Uani 1 1 d . . .
H36D H 0.5220 1.4042 0.1920 0.072 Uiso 1 1 calc R . .
H36E H 0.5576 1.3939 0.1214 0.072 Uiso 1 1 calc R . .
H36F H 0.6335 1.3757 0.1861 0.072 Uiso 1 1 calc R . .
C37B C 0.2449(3) 1.26197(12) 0.11799(16) 0.0520(8) Uani 1 1 d . . .
H37D H 0.1980 1.2776 0.0823 0.078 Uiso 1 1 calc R . .
H37E H 0.2015 1.2579 0.1547 0.078 Uiso 1 1 calc R . .
H37F H 0.2668 1.2329 0.1024 0.078 Uiso 1 1 calc R . .
C41B C 0.6984(2) 1.22716(9) 0.17918(12) 0.0292(5) Uani 1 1 d . . .
H41B H 0.6921 1.2542 0.2067 0.035 Uiso 1 1 calc R . .
C42B C 0.8232(2) 1.21098(9) 0.19491(14) 0.0350(6) Uani 1 1 d . . .
H42C H 0.8398 1.2036 0.2421 0.042 Uiso 1 1 calc R . .
H42D H 0.8333 1.1837 0.1695 0.042 Uiso 1 1 calc R . .
C43B C 0.9068(2) 1.24693(10) 0.17780(14) 0.0406(6) Uani 1 1 d . . .
H43C H 0.9023 1.2731 0.2064 0.049 Uiso 1 1 calc R . .
H43D H 0.9852 1.2352 0.1859 0.049 Uiso 1 1 calc R . .
C44B C 0.8789(2) 1.26092(12) 0.10551(15) 0.0473(7) Uani 1 1 d . . .
H44C H 0.9321 1.2845 0.0957 0.057 Uiso 1 1 calc R . .
H44D H 0.8885 1.2352 0.0769 0.057 Uiso 1 1 calc R . .
C45B C 0.7566(2) 1.27821(11) 0.09111(15) 0.0441(7) Uani 1 1 d . . .
H45C H 0.7399 1.2867 0.0443 0.053 Uiso 1 1 calc R . .
H45D H 0.7482 1.3050 0.1179 0.053 Uiso 1 1 calc R . .
C46B C 0.6710(2) 1.24240(10) 0.10681(13) 0.0347(6) Uani 1 1 d . . .
H46C H 0.6746 1.2166 0.0774 0.042 Uiso 1 1 calc R . .
H46D H 0.5932 1.2546 0.0990 0.042 Uiso 1 1 calc R . .
C51B C 0.5431(2) 1.15198(9) 0.13079(13) 0.0312(5) Uani 1 1 d . . .
H51B H 0.5199 1.1731 0.0939 0.037 Uiso 1 1 calc R . .
C52B C 0.6403(2) 1.12208(11) 0.11316(16) 0.0448(7) Uani 1 1 d . . .
H52C H 0.7034 1.1410 0.1028 0.054 Uiso 1 1 calc R . .
H52D H 0.6690 1.1035 0.1515 0.054 Uiso 1 1 calc R . .
C53B C 0.6009(3) 1.09168(12) 0.05396(17) 0.0530(8) Uani 1 1 d . . .
H53C H 0.5799 1.1102 0.0144 0.064 Uiso 1 1 calc R . .
H53D H 0.6644 1.0721 0.0458 0.064 Uiso 1 1 calc R . .
C54B C 0.4992(3) 1.06309(11) 0.06564(17) 0.0526(8) Uani 1 1 d . . .
H54C H 0.5219 1.0423 0.1024 0.063 Uiso 1 1 calc R . .
H54D H 0.4734 1.0454 0.0259 0.063 Uiso 1 1 calc R . .
C55B C 0.4021(3) 1.09279(11) 0.08192(17) 0.0519(8) Uani 1 1 d . . .
H55C H 0.3381 1.0739 0.0914 0.062 Uiso 1 1 calc R . .
H55D H 0.3749 1.1115 0.0435 0.062 Uiso 1 1 calc R . .
C56B C 0.4403(3) 1.12292(11) 0.14173(16) 0.0486(8) Uani 1 1 d . . .
H56C H 0.3766 1.1423 0.1498 0.058 Uiso 1 1 calc R . .
H56D H 0.4608 1.1042 0.1811 0.058 Uiso 1 1 calc R . .

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
Fe1A 0.02916(18) 0.02961(19) 0.03276(18) -0.00155(15) 0.00646(14) 0.00320(15)
P1A 0.0272(3) 0.0235(3) 0.0273(3) -0.0004(2) 0.0044(2) 0.0009(2)
P2A 0.0301(3) 0.0275(3) 0.0284(3) -0.0021(2) 0.0057(2) 0.0023(3)
P3A 0.0319(3) 0.0275(3) 0.0326(3) -0.0011(3) 0.0076(3) 0.0032(3)
C1A 0.0352(14) 0.0460(17) 0.0398(14) 0.0016(13) 0.0038(12) 0.0042(13)
O1A 0.0501(13) 0.0601(15) 0.0577(14) -0.0087(12) -0.0079(11) -0.0138(12)
C2A 0.0393(16) 0.0439(17) 0.0614(19) 0.0018(14) 0.0143(14) 0.0030(13)
O2A 0.0426(13) 0.0747(19) 0.121(2) -0.0026(17) 0.0276(15) 0.0174(13)
C3A 0.0368(14) 0.0392(15) 0.0413(15) -0.0053(12) 0.0085(11) 0.0051(12)
O3A 0.0679(15) 0.0762(17) 0.0351(11) -0.0036(11) 0.0095(10) 0.0153(13)
C4A 0.0404(15) 0.0358(15) 0.0418(15) -0.0021(12) 0.0127(12) 0.0103(12)
O4A 0.0722(16) 0.0319(11) 0.0747(16) 0.0053(11) 0.0327(13) 0.0034(11)
C11A 0.0291(12) 0.0271(12) 0.0313(12) -0.0001(10) 0.0018(9) -0.0028(10)
C12A 0.0387(14) 0.0348(14) 0.0391(14) -0.0079(11) 0.0038(11) -0.0065(12)
C13A 0.0541(18) 0.0452(18) 0.0477(17) -0.0127(14) 0.0050(14) -0.0178(15)
C14A 0.0410(16) 0.061(2) 0.0496(17) -0.0056(15) -0.0013(13) -0.0191(15)
C15A 0.0315(14) 0.0561(19) 0.0522(17) -0.0033(15) 0.0048(12) -0.0061(13)
C16A 0.0309(13) 0.0395(15) 0.0396(14) -0.0007(12) 0.0019(11) -0.0005(11)
C21A 0.0340(13) 0.0221(11) 0.0332(12) 0.0001(9) 0.0061(10) -0.0005(10)
C22A 0.0400(14) 0.0268(13) 0.0391(14) -0.0020(10) 0.0061(11) -0.0047(11)
C23A 0.0516(17) 0.0238(13) 0.0576(18) -0.0038(12) 0.0103(14) -0.0037(12)
C24A 0.0591(19) 0.0281(14) 0.0563(18) 0.0092(13) 0.0120(15) 0.0042(13)
C25A 0.0569(18) 0.0363(15) 0.0409(15) 0.0101(12) 0.0023(13) 0.0075(14)
C26A 0.0526(17) 0.0288(13) 0.0321(13) 0.0021(10) 0.0014(12) -0.0032(12)
N31A 0.0363(11) 0.0324(11) 0.0303(10) 0.0040(9) 0.0056(9) 0.0061(9)
N32A 0.0422(13) 0.0271(11) 0.0404(12) 0.0042(9) 0.0090(10) 0.0042(10)
C33A 0.0553(18) 0.0346(15) 0.0466(16) 0.0085(12) 0.0167(14) 0.0096(13)
C34A 0.0573(19) 0.0452(17) 0.0431(16) 0.0152(13) 0.0105(14) 0.0180(15)
C35A 0.0429(15) 0.0465(16) 0.0305(13) 0.0053(12) 0.0074(11) 0.0124(13)
C36A 0.073(2) 0.0328(16) 0.073(2) 0.0142(16) 0.0158(19) -0.0002(16)
C37A 0.0505(18) 0.062(2) 0.0409(16) 0.0018(15) -0.0033(13) 0.0098(16)
C41A 0.0331(13) 0.0368(14) 0.0367(13) -0.0001(11) 0.0076(11) 0.0014(11)
C42A 0.0315(14) 0.0472(17) 0.0513(17) 0.0000(13) 0.0058(12) 0.0023(12)
C43A 0.0358(15) 0.057(2) 0.0596(19) -0.0058(16) 0.0089(14) -0.0086(14)
C44A 0.0489(18) 0.065(2) 0.060(2) -0.0032(17) 0.0195(15) -0.0167(17)
C45A 0.0556(19) 0.0488(19) 0.0505(18) 0.0087(14) 0.0162(15) -0.0047(15)
C46A 0.0385(15) 0.0419(16) 0.0396(14) 0.0040(12) 0.0080(12) 0.0001(12)
C51A 0.0340(13) 0.0318(13) 0.0335(13) -0.0021(10) 0.0072(10) 0.0011(11)
C52A 0.0396(15) 0.0481(18) 0.0541(18) -0.0190(14) 0.0096(13) 0.0075(13)
C53A 0.0456(17) 0.063(2) 0.0528(18) -0.0249(16) 0.0142(14) 0.0061(15)
C54A 0.065(2) 0.0408(17) 0.0506(18) -0.0158(14) 0.0103(15) -0.0014(15)
C55A 0.0472(18) 0.0483(19) 0.068(2) -0.0207(16) 0.0172(16) -0.0112(15)
C56A 0.0487(17) 0.0449(17) 0.0610(19) -0.0188(15) 0.0236(15) -0.0123(14)
Fe1B 0.0313(2) 0.0318(2) 0.0521(2) -0.00839(17) 0.01645(17) -0.00321(16)
P1B 0.0272(3) 0.0273(3) 0.0292(3) -0.0014(2) 0.0069(2) -0.0027(2)
P2B 0.0260(3) 0.0255(3) 0.0292(3) -0.0005(2) 0.0057(2) -0.0005(2)
P3B 0.0281(3) 0.0263(3) 0.0305(3) 0.0009(2) 0.0063(2) 0.0005(2)
C1B 0.0317(13) 0.0372(15) 0.0461(15) 0.0010(12) 0.0072(12) 0.0042(12)
O1B 0.0470(12) 0.0509(14) 0.0604(14) -0.0066(11) -0.0013(10) -0.0126(11)
C2B 0.048(2) 0.042(2) 0.167(5) -0.028(2) 0.050(3) -0.0132(16)
O2B 0.0596(19) 0.082(2) 0.352(7) -0.074(3) 0.101(3) -0.0129(17)
C3B 0.063(2) 0.054(2) 0.058(2) -0.0138(16) 0.0335(17) -0.0094(16)
O3B 0.106(2) 0.105(2) 0.0469(15) -0.0223(15) 0.0309(15) -0.0169(19)
C4B 0.0397(15) 0.0331(15) 0.0603(18) -0.0084(14) 0.0140(13) 0.0023(12)
O4B 0.0809(18) 0.0352(12) 0.0805(17) 0.0022(12) 0.0329(14) 0.0056(12)
C11B 0.0298(12) 0.0324(13) 0.0307(12) -0.0016(10) 0.0056(10) -0.0067(10)
C12B 0.0380(15) 0.0478(17) 0.0452(16) -0.0135(13) 0.0113(12) -0.0097(13)
C13B 0.0461(17) 0.053(2) 0.063(2) -0.0255(16) 0.0177(15) -0.0176(15)
C14B 0.0383(16) 0.069(2) 0.0523(18) -0.0168(16) 0.0056(13) -0.0202(16)
C15B 0.0288(13) 0.0487(17) 0.0494(16) -0.0071(13) 0.0055(12) -0.0053(12)
C16B 0.0303(13) 0.0376(15) 0.0375(13) -0.0016(11) 0.0011(10) -0.0030(11)
C21B 0.0313(12) 0.0279(12) 0.0309(12) 0.0034(10) 0.0066(10) -0.0005(10)
C22B 0.0370(14) 0.0297(13) 0.0405(14) 0.0011(11) 0.0074(11) -0.0023(11)
C23B 0.0501(17) 0.0324(15) 0.0548(18) 0.0038(13) 0.0121(14) 0.0002(13)
C24B 0.062(2) 0.0393(17) 0.0555(19) 0.0170(14) 0.0137(16) 0.0025(15)
C25B 0.062(2) 0.059(2) 0.0396(16) 0.0181(15) 0.0025(14) -0.0051(17)
C26B 0.0553(18) 0.0427(16) 0.0315(13) 0.0026(12) 0.0060(12) -0.0104(14)
N31B 0.0282(10) 0.0275(11) 0.0337(11) 0.0022(8) 0.0037(8) -0.0005(8)
N32B 0.0321(11) 0.0271(11) 0.0387(11) 0.0026(9) 0.0046(9) -0.0017(9)
C33B 0.0402(14) 0.0298(13) 0.0381(14) 0.0031(11) 0.0090(11) 0.0018(11)
C34B 0.0432(16) 0.0392(16) 0.0422(15) 0.0116(12) 0.0006(12) 0.0066(13)
C35B 0.0336(13) 0.0407(15) 0.0337(13) 0.0053(11) 0.0009(11) 0.0016(11)
C36B 0.061(2) 0.0287(14) 0.0535(18) 0.0033(13) 0.0083(15) -0.0053(14)
C37B 0.0386(16) 0.060(2) 0.0538(18) 0.0133(16) -0.0081(14) -0.0048(15)
C41B 0.0265(12) 0.0305(13) 0.0311(12) 0.0016(10) 0.0060(9) -0.0007(10)
C42B 0.0264(12) 0.0353(14) 0.0436(14) 0.0016(11) 0.0062(11) 0.0022(11)
C43B 0.0265(13) 0.0461(17) 0.0489(16) -0.0006(13) 0.0043(11) -0.0048(12)
C44B 0.0374(15) 0.060(2) 0.0467(16) -0.0015(14) 0.0135(13) -0.0159(14)
C45B 0.0435(16) 0.0496(18) 0.0396(15) 0.0119(13) 0.0067(12) -0.0088(14)
C46B 0.0300(13) 0.0409(15) 0.0330(13) 0.0064(11) 0.0038(10) -0.0042(11)
C51B 0.0305(12) 0.0295(13) 0.0345(13) -0.0042(10) 0.0074(10) -0.0013(10)
C52B 0.0351(14) 0.0441(17) 0.0556(18) -0.0161(14) 0.0083(13) 0.0030(13)
C53B 0.0472(18) 0.056(2) 0.0576(19) -0.0220(16) 0.0139(15) 0.0055(15)
C54B 0.060(2) 0.0389(17) 0.0582(19) -0.0132(14) 0.0060(16) 0.0015(15)
C55B 0.0443(17) 0.0474(18) 0.066(2) -0.0216(16) 0.0152(15) -0.0125(14)
C56B 0.0464(17) 0.0459(17) 0.0581(19) -0.0165(14) 0.0233(14) -0.0157(14)

_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
Fe1A C2A 1.777(3) . ?
Fe1A C3A 1.781(3) . ?
Fe1A C1A 1.790(3) . ?
Fe1A C4A 1.805(3) . ?
Fe1A P1A 2.2765(7) . ?
P1A C21A 1.853(2) . ?
P1A C11A 1.858(2) . ?
P1A P2A 2.2348(9) . ?
P2A N31A 1.736(2) . ?
P2A P3A 2.2133(9) . ?
P3A C41A 1.871(3) . ?
P3A C51A 1.874(3) . ?
C1A O1A 1.147(4) . ?
C2A O2A 1.145(4) . ?
C3A O3A 1.148(3) . ?
C4A O4A 1.142(3) . ?
C11A C16A 1.532(4) . ?
C11A C12A 1.536(3) . ?
C11A H11A 0.9900 . ?
C12A C13A 1.531(4) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C13A C14A 1.518(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C15A 1.525(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C15A C16A 1.528(4) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C21A C22A 1.528(3) . ?
C21A C26A 1.539(3) . ?
C21A H21A 0.9900 . ?
C22A C23A 1.530(4) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C23A C24A 1.520(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C24A C25A 1.519(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C25A C26A 1.530(4) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
N31A C35A 1.380(3) . ?
N31A N32A 1.381(3) . ?
N32A C33A 1.323(3) . ?
C33A C34A 1.411(5) . ?
C33A C36A 1.494(4) . ?
C34A C35A 1.362(4) . ?
C34A H34A 0.9400 . ?
C35A C37A 1.489(4) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A H36C 0.9700 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A H37C 0.9700 . ?
C41A C46A 1.533(4) . ?
C41A C42A 1.544(4) . ?
C41A H41A 0.9900 . ?
C42A C43A 1.528(4) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C43A C44A 1.523(5) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C44A C45A 1.520(5) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C45A C46A 1.535(4) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C51A C56A 1.528(4) . ?
C51A C52A 1.533(4) . ?
C51A H51A 0.9900 . ?
C52A C53A 1.525(4) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C53A C54A 1.506(5) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C54A C55A 1.514(4) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C55A C56A 1.527(4) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
Fe1B C2B 1.762(4) . ?
Fe1B C1B 1.785(3) . ?
Fe1B C3B 1.788(4) . ?
Fe1B C4B 1.800(3) . ?
Fe1B P1B 2.2735(7) . ?
P1B C21B 1.862(3) . ?
P1B C11B 1.866(2) . ?
P1B P2B 2.2340(9) . ?
P2B N31B 1.738(2) . ?
P2B P3B 2.2139(9) . ?
P3B C51B 1.871(3) . ?
P3B C41B 1.876(2) . ?
C1B O1B 1.146(3) . ?
C2B O2B 1.139(4) . ?
C3B O3B 1.149(4) . ?
C4B O4B 1.145(4) . ?
C11B C16B 1.528(4) . ?
C11B C12B 1.539(4) . ?
C11B H11B 0.9900 . ?
C12B C13B 1.528(4) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13B C14B 1.518(5) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C14B C15B 1.518(4) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C15B C16B 1.528(4) . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C21B C22B 1.528(4) . ?
C21B C26B 1.533(3) . ?
C21B H21B 0.9900 . ?
C22B C23B 1.530(4) . ?
C22B H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C23B C24B 1.523(4) . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24B C25B 1.513(5) . ?
C24B H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C25B C26B 1.534(4) . ?
C25B H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
N31B C35B 1.372(3) . ?
N31B N32B 1.386(3) . ?
N32B C33B 1.319(3) . ?
C33B C34B 1.402(4) . ?
C33B C36B 1.503(4) . ?
C34B C35B 1.365(4) . ?
C34B H34B 0.9400 . ?
C35B C37B 1.487(4) . ?
C36B H36D 0.9700 . ?
C36B H36E 0.9700 . ?
C36B H36F 0.9700 . ?
C37B H37D 0.9700 . ?
C37B H37E 0.9700 . ?
C37B H37F 0.9700 . ?
C41B C46B 1.535(3) . ?
C41B C42B 1.539(3) . ?
C41B H41B 0.9900 . ?
C42B C43B 1.529(4) . ?
C42B H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C43B C44B 1.523(4) . ?
C43B H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C44B C45B 1.522(4) . ?
C44B H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C45B C46B 1.532(4) . ?
C45B H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C46B H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C51B C56B 1.530(4) . ?
C51B C52B 1.533(4) . ?
C51B H51B 0.9900 . ?
C52B C53B 1.530(4) . ?
C52B H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C53B C54B 1.516(5) . ?
C53B H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C54B C55B 1.520(4) . ?
C54B H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C55B C56B 1.532(4) . ?
C55B H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C56B H56C 0.9800 . ?
C56B H56D 0.9800 . ?

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
C2A Fe1A C3A 88.71(14) . . ?
C2A Fe1A C1A 87.55(14) . . ?
C3A Fe1A C1A 120.17(13) . . ?
C2A Fe1A C4A 90.90(13) . . ?
C3A Fe1A C4A 114.86(13) . . ?
C1A Fe1A C4A 124.89(13) . . ?
C2A Fe1A P1A 177.72(12) . . ?
C3A Fe1A P1A 92.84(9) . . ?
C1A Fe1A P1A 90.24(9) . . ?
C4A Fe1A P1A 89.95(9) . . ?
C21A P1A C11A 106.47(11) . . ?
C21A P1A P2A 99.54(8) . . ?
C11A P1A P2A 109.89(8) . . ?
C21A P1A Fe1A 118.67(8) . . ?
C11A P1A Fe1A 115.30(8) . . ?
P2A P1A Fe1A 105.65(3) . . ?
N31A P2A P3A 109.55(8) . . ?
N31A P2A P1A 100.51(8) . . ?
P3A P2A P1A 106.72(4) . . ?
C41A P3A C51A 105.18(12) . . ?
C41A P3A P2A 106.00(9) . . ?
C51A P3A P2A 101.34(9) . . ?
O1A C1A Fe1A 175.0(3) . . ?
O2A C2A Fe1A 179.4(4) . . ?
O3A C3A Fe1A 173.8(3) . . ?
O4A C4A Fe1A 174.7(2) . . ?
C16A C11A C12A 110.0(2) . . ?
C16A C11A P1A 114.78(18) . . ?
C12A C11A P1A 114.98(17) . . ?
C16A C11A H11A 105.3 . . ?
C12A C11A H11A 105.3 . . ?
P1A C11A H11A 105.3 . . ?
C13A C12A C11A 109.5(2) . . ?
C13A C12A H12A 109.8 . . ?
C11A C12A H12A 109.8 . . ?
C13A C12A H12B 109.8 . . ?
C11A C12A H12B 109.8 . . ?
H12A C12A H12B 108.2 . . ?
C14A C13A C12A 112.5(3) . . ?
C14A C13A H13A 109.1 . . ?
C12A C13A H13A 109.1 . . ?
C14A C13A H13B 109.1 . . ?
C12A C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
C13A C14A C15A 110.5(2) . . ?
C13A C14A H14A 109.6 . . ?
C15A C14A H14A 109.6 . . ?
C13A C14A H14B 109.6 . . ?
C15A C14A H14B 109.6 . . ?
H14A C14A H14B 108.1 . . ?
C14A C15A C16A 110.6(2) . . ?
C14A C15A H15A 109.5 . . ?
C16A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C16A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
C15A C16A C11A 109.8(2) . . ?
C15A C16A H16A 109.7 . . ?
C11A C16A H16A 109.7 . . ?
C15A C16A H16B 109.7 . . ?
C11A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
C22A C21A C26A 109.5(2) . . ?
C22A C21A P1A 114.02(18) . . ?
C26A C21A P1A 112.17(17) . . ?
C22A C21A H21A 106.9 . . ?
C26A C21A H21A 106.9 . . ?
P1A C21A H21A 106.9 . . ?
C21A C22A C23A 110.7(2) . . ?
C21A C22A H22A 109.5 . . ?
C23A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C23A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
C24A C23A C22A 112.4(2) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C25A C24A C23A 111.0(2) . . ?
C25A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C25A C24A H24B 109.4 . . ?
C23A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C24A C25A C26A 110.9(2) . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 108.0 . . ?
C25A C26A C21A 110.5(2) . . ?
C25A C26A H26A 109.6 . . ?
C21A C26A H26A 109.6 . . ?
C25A C26A H26B 109.6 . . ?
C21A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C35A N31A N32A 111.0(2) . . ?
C35A N31A P2A 126.1(2) . . ?
N32A N31A P2A 122.97(17) . . ?
C33A N32A N31A 105.2(2) . . ?
N32A C33A C34A 111.1(3) . . ?
N32A C33A C36A 118.4(3) . . ?
C34A C33A C36A 130.4(3) . . ?
C35A C34A C33A 106.4(3) . . ?
C35A C34A H34A 126.8 . . ?
C33A C34A H34A 126.8 . . ?
C34A C35A N31A 106.3(3) . . ?
C34A C35A C37A 131.1(3) . . ?
N31A C35A C37A 122.6(3) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C46A C41A C42A 110.5(2) . . ?
C46A C41A P3A 116.60(19) . . ?
C42A C41A P3A 111.32(19) . . ?
C46A C41A H41A 105.9 . . ?
C42A C41A H41A 105.9 . . ?
P3A C41A H41A 105.9 . . ?
C43A C42A C41A 110.4(3) . . ?
C43A C42A H42A 109.6 . . ?
C41A C42A H42A 109.6 . . ?
C43A C42A H42B 109.6 . . ?
C41A C42A H42B 109.6 . . ?
H42A C42A H42B 108.1 . . ?
C44A C43A C42A 111.3(3) . . ?
C44A C43A H43A 109.4 . . ?
C42A C43A H43A 109.4 . . ?
C44A C43A H43B 109.4 . . ?
C42A C43A H43B 109.4 . . ?
H43A C43A H43B 108.0 . . ?
C45A C44A C43A 111.2(3) . . ?
C45A C44A H44A 109.4 . . ?
C43A C44A H44A 109.4 . . ?
C45A C44A H44B 109.4 . . ?
C43A C44A H44B 109.4 . . ?
H44A C44A H44B 108.0 . . ?
C44A C45A C46A 111.3(3) . . ?
C44A C45A H45A 109.4 . . ?
C46A C45A H45A 109.4 . . ?
C44A C45A H45B 109.4 . . ?
C46A C45A H45B 109.4 . . ?
H45A C45A H45B 108.0 . . ?
C41A C46A C45A 110.5(2) . . ?
C41A C46A H46A 109.5 . . ?
C45A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 108.1 . . ?
C56A C51A C52A 110.0(2) . . ?
C56A C51A P3A 112.34(18) . . ?
C52A C51A P3A 106.83(18) . . ?
C56A C51A H51A 109.2 . . ?
C52A C51A H51A 109.2 . . ?
P3A C51A H51A 109.2 . . ?
C53A C52A C51A 112.1(2) . . ?
C53A C52A H52A 109.2 . . ?
C51A C52A H52A 109.2 . . ?
C53A C52A H52B 109.2 . . ?
C51A C52A H52B 109.2 . . ?
H52A C52A H52B 107.9 . . ?
C54A C53A C52A 112.0(3) . . ?
C54A C53A H53A 109.2 . . ?
C52A C53A H53A 109.2 . . ?
C54A C53A H53B 109.2 . . ?
C52A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
C53A C54A C55A 110.4(3) . . ?
C53A C54A H54A 109.6 . . ?
C55A C54A H54A 109.6 . . ?
C53A C54A H54B 109.6 . . ?
C55A C54A H54B 109.6 . . ?
H54A C54A H54B 108.1 . . ?
C54A C55A C56A 111.5(3) . . ?
C54A C55A H55A 109.3 . . ?
C56A C55A H55A 109.3 . . ?
C54A C55A H55B 109.3 . . ?
C56A C55A H55B 109.3 . . ?
H55A C55A H55B 108.0 . . ?
C55A C56A C51A 112.0(2) . . ?
C55A C56A H56A 109.2 . . ?
C51A C56A H56A 109.2 . . ?
C55A C56A H56B 109.2 . . ?
C51A C56A H56B 109.2 . . ?
H56A C56A H56B 107.9 . . ?
C2B Fe1B C1B 86.24(16) . . ?
C2B Fe1B C3B 88.2(2) . . ?
C1B Fe1B C3B 125.66(15) . . ?
C2B Fe1B C4B 92.27(17) . . ?
C1B Fe1B C4B 119.99(14) . . ?
C3B Fe1B C4B 114.21(15) . . ?
C2B Fe1B P1B 175.16(12) . . ?
C1B Fe1B P1B 89.92(9) . . ?
C3B Fe1B P1B 91.63(11) . . ?
C4B Fe1B P1B 92.21(9) . . ?
C21B P1B C11B 106.23(12) . . ?
C21B P1B P2B 99.45(8) . . ?
C11B P1B P2B 109.82(8) . . ?
C21B P1B Fe1B 116.87(8) . . ?
C11B P1B Fe1B 115.98(9) . . ?
P2B P1B Fe1B 107.15(3) . . ?
N31B P2B P3B 110.50(8) . . ?
N31B P2B P1B 101.08(8) . . ?
P3B P2B P1B 106.43(3) . . ?
C51B P3B C41B 105.18(11) . . ?
C51B P3B P2B 100.95(8) . . ?
C41B P3B P2B 106.64(8) . . ?
O1B C1B Fe1B 173.8(3) . . ?
O2B C2B Fe1B 178.0(4) . . ?
O3B C3B Fe1B 175.6(3) . . ?
O4B C4B Fe1B 174.2(3) . . ?
C16B C11B C12B 110.0(2) . . ?
C16B C11B P1B 114.51(18) . . ?
C12B C11B P1B 115.23(17) . . ?
C16B C11B H11B 105.4 . . ?
C12B C11B H11B 105.4 . . ?
P1B C11B H11B 105.4 . . ?
C13B C12B C11B 109.7(2) . . ?
C13B C12B H12C 109.7 . . ?
C11B C12B H12C 109.7 . . ?
C13B C12B H12D 109.7 . . ?
C11B C12B H12D 109.7 . . ?
H12C C12B H12D 108.2 . . ?
C14B C13B C12B 112.6(3) . . ?
C14B C13B H13C 109.1 . . ?
C12B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C12B C13B H13D 109.1 . . ?
H13C C13B H13D 107.8 . . ?
C13B C14B C15B 110.5(3) . . ?
C13B C14B H14C 109.5 . . ?
C15B C14B H14C 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C15B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C14B C15B C16B 110.6(2) . . ?
C14B C15B H15C 109.5 . . ?
C16B C15B H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C16B C15B H15D 109.5 . . ?
H15C C15B H15D 108.1 . . ?
C15B C16B C11B 110.3(2) . . ?
C15B C16B H16C 109.6 . . ?
C11B C16B H16C 109.6 . . ?
C15B C16B H16D 109.6 . . ?
C11B C16B H16D 109.6 . . ?
H16C C16B H16D 108.1 . . ?
C22B C21B C26B 109.6(2) . . ?
C22B C21B P1B 114.29(18) . . ?
C26B C21B P1B 112.01(18) . . ?
C22B C21B H21B 106.8 . . ?
C26B C21B H21B 106.8 . . ?
P1B C21B H21B 106.8 . . ?
C21B C22B C23B 110.7(2) . . ?
C21B C22B H22C 109.5 . . ?
C23B C22B H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C23B C22B H22D 109.5 . . ?
H22C C22B H22D 108.1 . . ?
C24B C23B C22B 112.3(2) . . ?
C24B C23B H23C 109.1 . . ?
C22B C23B H23C 109.1 . . ?
C24B C23B H23D 109.1 . . ?
C22B C23B H23D 109.1 . . ?
H23C C23B H23D 107.9 . . ?
C25B C24B C23B 111.4(3) . . ?
C25B C24B H24C 109.4 . . ?
C23B C24B H24C 109.4 . . ?
C25B C24B H24D 109.4 . . ?
C23B C24B H24D 109.4 . . ?
H24C C24B H24D 108.0 . . ?
C24B C25B C26B 110.6(3) . . ?
C24B C25B H25C 109.5 . . ?
C26B C25B H25C 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C26B C25B H25D 109.5 . . ?
H25C C25B H25D 108.1 . . ?
C21B C26B C25B 110.2(2) . . ?
C21B C26B H26C 109.6 . . ?
C25B C26B H26C 109.6 . . ?
C21B C26B H26D 109.6 . . ?
C25B C26B H26D 109.6 . . ?
H26C C26B H26D 108.1 . . ?
C35B N31B N32B 111.2(2) . . ?
C35B N31B P2B 125.48(18) . . ?
N32B N31B P2B 123.33(16) . . ?
C33B N32B N31B 104.7(2) . . ?
N32B C33B C34B 111.6(2) . . ?
N32B C33B C36B 119.4(3) . . ?
C34B C33B C36B 129.0(3) . . ?
C35B C34B C33B 106.5(2) . . ?
C35B C34B H34B 126.8 . . ?
C33B C34B H34B 126.8 . . ?
C34B C35B N31B 106.1(2) . . ?
C34B C35B C37B 131.0(3) . . ?
N31B C35B C37B 122.9(3) . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C46B C41B C42B 111.3(2) . . ?
C46B C41B P3B 115.63(17) . . ?
C42B C41B P3B 110.40(17) . . ?
C46B C41B H41B 106.3 . . ?
C42B C41B H41B 106.3 . . ?
P3B C41B H41B 106.3 . . ?
C43B C42B C41B 111.1(2) . . ?
C43B C42B H42C 109.4 . . ?
C41B C42B H42C 109.4 . . ?
C43B C42B H42D 109.4 . . ?
C41B C42B H42D 109.4 . . ?
H42C C42B H42D 108.0 . . ?
C44B C43B C42B 110.6(2) . . ?
C44B C43B H43C 109.5 . . ?
C42B C43B H43C 109.5 . . ?
C44B C43B H43D 109.5 . . ?
C42B C43B H43D 109.5 . . ?
H43C C43B H43D 108.1 . . ?
C45B C44B C43B 110.6(2) . . ?
C45B C44B H44C 109.5 . . ?
C43B C44B H44C 109.5 . . ?
C45B C44B H44D 109.5 . . ?
C43B C44B H44D 109.5 . . ?
H44C C44B H44D 108.1 . . ?
C44B C45B C46B 110.9(3) . . ?
C44B C45B H45C 109.5 . . ?
C46B C45B H45C 109.5 . . ?
C44B C45B H45D 109.5 . . ?
C46B C45B H45D 109.5 . . ?
H45C C45B H45D 108.0 . . ?
C45B C46B C41B 110.4(2) . . ?
C45B C46B H46C 109.6 . . ?
C41B C46B H46C 109.6 . . ?
C45B C46B H46D 109.6 . . ?
C41B C46B H46D 109.6 . . ?
H46C C46B H46D 108.1 . . ?
C56B C51B C52B 109.7(2) . . ?
C56B C51B P3B 111.36(18) . . ?
C52B C51B P3B 108.15(18) . . ?
C56B C51B H51B 109.2 . . ?
C52B C51B H51B 109.2 . . ?
P3B C51B H51B 109.2 . . ?
C53B C52B C51B 112.0(2) . . ?
C53B C52B H52C 109.2 . . ?
C51B C52B H52C 109.2 . . ?
C53B C52B H52D 109.2 . . ?
C51B C52B H52D 109.2 . . ?
H52C C52B H52D 107.9 . . ?
C54B C53B C52B 111.7(3) . . ?
C54B C53B H53C 109.3 . . ?
C52B C53B H53C 109.3 . . ?
C54B C53B H53D 109.3 . . ?
C52B C53B H53D 109.3 . . ?
H53C C53B H53D 107.9 . . ?
C53B C54B C55B 110.0(3) . . ?
C53B C54B H54C 109.7 . . ?
C55B C54B H54C 109.7 . . ?
C53B C54B H54D 109.7 . . ?
C55B C54B H54D 109.7 . . ?
H54C C54B H54D 108.2 . . ?
C54B C55B C56B 111.5(3) . . ?
C54B C55B H55C 109.3 . . ?
C56B C55B H55C 109.3 . . ?
C54B C55B H55D 109.3 . . ?
C56B C55B H55D 109.3 . . ?
H55C C55B H55D 108.0 . . ?
C51B C56B C55B 111.7(2) . . ?
C51B C56B H56C 109.3 . . ?
C55B C56B H56C 109.3 . . ?
C51B C56B H56D 109.3 . . ?
C55B C56B H56D 109.3 . . ?
H56C C56B H56D 108.0 . . ?

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
C2A Fe1A P1A C21A 77(3) . . . . ?
C3A Fe1A P1A C21A -56.46(13) . . . . ?
C1A Fe1A P1A C21A 63.77(13) . . . . ?
C4A Fe1A P1A C21A -171.35(13) . . . . ?
C2A Fe1A P1A C11A -155(3) . . . . ?
C3A Fe1A P1A C11A 71.55(13) . . . . ?
C1A Fe1A P1A C11A -168.23(13) . . . . ?
C4A Fe1A P1A C11A -43.34(13) . . . . ?
C2A Fe1A P1A P2A -34(3) . . . . ?
C3A Fe1A P1A P2A -166.91(10) . . . . ?
C1A Fe1A P1A P2A -46.69(10) . . . . ?
C4A Fe1A P1A P2A 78.20(10) . . . . ?
C21A P1A P2A N31A 169.66(11) . . . . ?
C11A P1A P2A N31A 58.16(12) . . . . ?
Fe1A P1A P2A N31A -66.82(8) . . . . ?
C21A P1A P2A P3A 55.38(9) . . . . ?
C11A P1A P2A P3A -56.12(9) . . . . ?
Fe1A P1A P2A P3A 178.91(3) . . . . ?
N31A P2A P3A C41A -12.50(12) . . . . ?
P1A P2A P3A C41A 95.49(9) . . . . ?
N31A P2A P3A C51A 97.09(12) . . . . ?
P1A P2A P3A C51A -154.92(9) . . . . ?
C2A Fe1A C1A O1A 10(3) . . . . ?
C3A Fe1A C1A O1A -77(3) . . . . ?
C4A Fe1A C1A O1A 99(3) . . . . ?
P1A Fe1A C1A O1A -171(3) . . . . ?
C3A Fe1A C2A O2A 48(52) . . . . ?
C1A Fe1A C2A O2A -72(52) . . . . ?
C4A Fe1A C2A O2A 163(100) . . . . ?
P1A Fe1A C2A O2A -85(53) . . . . ?
C2A Fe1A C3A O3A 5(3) . . . . ?
C1A Fe1A C3A O3A 92(3) . . . . ?
C4A Fe1A C3A O3A -85(3) . . . . ?
P1A Fe1A C3A O3A -176(100) . . . . ?
C2A Fe1A C4A O4A -38(3) . . . . ?
C3A Fe1A C4A O4A 51(3) . . . . ?
C1A Fe1A C4A O4A -126(3) . . . . ?
P1A Fe1A C4A O4A 144(3) . . . . ?
C21A P1A C11A C16A -34.7(2) . . . . ?
P2A P1A C11A C16A 72.19(19) . . . . ?
Fe1A P1A C11A C16A -168.58(16) . . . . ?
C21A P1A C11A C12A 94.4(2) . . . . ?
P2A P1A C11A C12A -158.69(17) . . . . ?
Fe1A P1A C11A C12A -39.5(2) . . . . ?
C16A C11A C12A C13A -57.5(3) . . . . ?
P1A C11A C12A C13A 171.0(2) . . . . ?
C11A C12A C13A C14A 55.9(3) . . . . ?
C12A C13A C14A C15A -55.4(4) . . . . ?
C13A C14A C15A C16A 56.4(4) . . . . ?
C14A C15A C16A C11A -59.2(3) . . . . ?
C12A C11A C16A C15A 59.9(3) . . . . ?
P1A C11A C16A C15A -168.60(19) . . . . ?
C11A P1A C21A C22A 169.99(18) . . . . ?
P2A P1A C21A C22A 55.83(19) . . . . ?
Fe1A P1A C21A C22A -58.0(2) . . . . ?
C11A P1A C21A C26A -64.8(2) . . . . ?
P2A P1A C21A C26A -178.97(17) . . . . ?
Fe1A P1A C21A C26A 67.2(2) . . . . ?
C26A C21A C22A C23A 56.9(3) . . . . ?
P1A C21A C22A C23A -176.48(19) . . . . ?
C21A C22A C23A C24A -55.3(3) . . . . ?
C22A C23A C24A C25A 54.1(3) . . . . ?
C23A C24A C25A C26A -55.3(3) . . . . ?
C24A C25A C26A C21A 58.2(3) . . . . ?
C22A C21A C26A C25A -58.8(3) . . . . ?
P1A C21A C26A C25A 173.5(2) . . . . ?
P3A P2A N31A C35A -126.3(2) . . . . ?
P1A P2A N31A C35A 121.6(2) . . . . ?
P3A P2A N31A N32A 54.5(2) . . . . ?
P1A P2A N31A N32A -57.58(19) . . . . ?
C35A N31A N32A C33A -0.2(3) . . . . ?
P2A N31A N32A C33A 179.14(19) . . . . ?
N31A N32A C33A C34A 0.3(3) . . . . ?
N31A N32A C33A C36A -178.2(3) . . . . ?
N32A C33A C34A C35A -0.4(3) . . . . ?
C36A C33A C34A C35A 177.9(3) . . . . ?
C33A C34A C35A N31A 0.3(3) . . . . ?
C33A C34A C35A C37A -177.9(3) . . . . ?
N32A N31A C35A C34A -0.1(3) . . . . ?
P2A N31A C35A C34A -179.36(19) . . . . ?
N32A N31A C35A C37A 178.3(2) . . . . ?
P2A N31A C35A C37A -0.9(4) . . . . ?
C51A P3A C41A C46A -30.9(2) . . . . ?
P2A P3A C41A C46A 76.0(2) . . . . ?
C51A P3A C41A C42A 97.1(2) . . . . ?
P2A P3A C41A C42A -156.07(18) . . . . ?
C46A C41A C42A C43A -56.8(3) . . . . ?
P3A C41A C42A C43A 172.0(2) . . . . ?
C41A C42A C43A C44A 56.4(4) . . . . ?
C42A C43A C44A C45A -56.1(4) . . . . ?
C43A C44A C45A C46A 55.9(4) . . . . ?
C42A C41A C46A C45A 56.7(3) . . . . ?
P3A C41A C46A C45A -175.0(2) . . . . ?
C44A C45A C46A C41A -56.4(3) . . . . ?
C41A P3A C51A C56A 162.4(2) . . . . ?
P2A P3A C51A C56A 52.1(2) . . . . ?
C41A P3A C51A C52A -77.0(2) . . . . ?
P2A P3A C51A C52A 172.78(18) . . . . ?
C56A C51A C52A C53A -53.3(4) . . . . ?
P3A C51A C52A C53A -175.5(2) . . . . ?
C51A C52A C53A C54A 55.3(4) . . . . ?
C52A C53A C54A C55A -55.9(4) . . . . ?
C53A C54A C55A C56A 56.3(4) . . . . ?
C54A C55A C56A C51A -56.3(4) . . . . ?
C52A C51A C56A C55A 53.9(4) . . . . ?
P3A C51A C56A C55A 172.8(2) . . . . ?
C2B Fe1B P1B C21B -27(2) . . . . ?
C1B Fe1B P1B C21B -64.01(13) . . . . ?
C3B Fe1B P1B C21B 61.66(14) . . . . ?
C4B Fe1B P1B C21B 175.97(14) . . . . ?
C2B Fe1B P1B C11B -153(2) . . . . ?
C1B Fe1B P1B C11B 169.45(13) . . . . ?
C3B Fe1B P1B C11B -64.87(14) . . . . ?
C4B Fe1B P1B C11B 49.44(14) . . . . ?
C2B Fe1B P1B P2B 84(2) . . . . ?
C1B Fe1B P1B P2B 46.42(10) . . . . ?
C3B Fe1B P1B P2B 172.09(11) . . . . ?
C4B Fe1B P1B P2B -73.60(11) . . . . ?
C21B P1B P2B N31B -170.98(11) . . . . ?
C11B P1B P2B N31B -59.82(12) . . . . ?
Fe1B P1B P2B N31B 66.95(8) . . . . ?
C21B P1B P2B P3B -55.53(9) . . . . ?
C11B P1B P2B P3B 55.64(10) . . . . ?
Fe1B P1B P2B P3B -177.60(3) . . . . ?
N31B P2B P3B C51B -92.50(12) . . . . ?
P1B P2B P3B C51B 158.58(9) . . . . ?
N31B P2B P3B C41B 17.14(12) . . . . ?
P1B P2B P3B C41B -91.77(9) . . . . ?
C2B Fe1B C1B O1B 2(3) . . . . ?
C3B Fe1B C1B O1B 87(3) . . . . ?
C4B Fe1B C1B O1B -88(3) . . . . ?
P1B Fe1B C1B O1B 179(100) . . . . ?
C1B Fe1B C2B O2B 24(17) . . . . ?
C3B Fe1B C2B O2B -102(17) . . . . ?
C4B Fe1B C2B O2B 144(17) . . . . ?
P1B Fe1B C2B O2B -13(19) . . . . ?
C2B Fe1B C3B O3B -20(4) . . . . ?
C1B Fe1B C3B O3B -104(4) . . . . ?
C4B Fe1B C3B O3B 72(4) . . . . ?
P1B Fe1B C3B O3B 165(4) . . . . ?
C2B Fe1B C4B O4B 11(3) . . . . ?
C1B Fe1B C4B O4B 98(3) . . . . ?
C3B Fe1B C4B O4B -78(3) . . . . ?
P1B Fe1B C4B O4B -171(3) . . . . ?
C21B P1B C11B C16B 31.7(2) . . . . ?
P2B P1B C11B C16B -74.92(19) . . . . ?
Fe1B P1B C11B C16B 163.46(15) . . . . ?
C21B P1B C11B C12B -97.3(2) . . . . ?
P2B P1B C11B C12B 156.04(19) . . . . ?
Fe1B P1B C11B C12B 34.4(2) . . . . ?
C16B C11B C12B C13B 56.8(3) . . . . ?
P1B C11B C12B C13B -171.9(2) . . . . ?
C11B C12B C13B C14B -55.5(4) . . . . ?
C12B C13B C14B C15B 55.4(4) . . . . ?
C13B C14B C15B C16B -56.3(4) . . . . ?
C14B C15B C16B C11B 58.9(3) . . . . ?
C12B C11B C16B C15B -59.2(3) . . . . ?
P1B C11B C16B C15B 169.21(18) . . . . ?
C11B P1B C21B C22B -168.48(18) . . . . ?
P2B P1B C21B C22B -54.50(18) . . . . ?
Fe1B P1B C21B C22B 60.3(2) . . . . ?
C11B P1B C21B C26B 66.2(2) . . . . ?
P2B P1B C21B C26B -179.85(18) . . . . ?
Fe1B P1B C21B C26B -65.0(2) . . . . ?
C26B C21B C22B C23B -57.2(3) . . . . ?
P1B C21B C22B C23B 176.21(19) . . . . ?
C21B C22B C23B C24B 54.6(3) . . . . ?
C22B C23B C24B C25B -53.6(4) . . . . ?
C23B C24B C25B C26B 55.4(4) . . . . ?
C22B C21B C26B C25B 59.6(3) . . . . ?
P1B C21B C26B C25B -172.5(2) . . . . ?
C24B C25B C26B C21B -58.9(3) . . . . ?
P3B P2B N31B C35B 122.7(2) . . . . ?
P1B P2B N31B C35B -124.9(2) . . . . ?
P3B P2B N31B N32B -57.5(2) . . . . ?
P1B P2B N31B N32B 54.86(19) . . . . ?
C35B N31B N32B C33B 0.3(3) . . . . ?
P2B N31B N32B C33B -179.42(18) . . . . ?
N31B N32B C33B C34B -0.7(3) . . . . ?
N31B N32B C33B C36B 177.0(2) . . . . ?
N32B C33B C34B C35B 0.8(3) . . . . ?
C36B C33B C34B C35B -176.6(3) . . . . ?
C33B C34B C35B N31B -0.5(3) . . . . ?
C33B C34B C35B C37B 177.9(3) . . . . ?
N32B N31B C35B C34B 0.1(3) . . . . ?
P2B N31B C35B C34B 179.88(19) . . . . ?
N32B N31B C35B C37B -178.5(3) . . . . ?
P2B N31B C35B C37B 1.3(4) . . . . ?
C51B P3B C41B C46B 29.0(2) . . . . ?
P2B P3B C41B C46B -77.61(19) . . . . ?
C51B P3B C41B C42B -98.37(19) . . . . ?
P2B P3B C41B C42B 154.98(16) . . . . ?
C46B C41B C42B C43B 54.9(3) . . . . ?
P3B C41B C42B C43B -175.33(19) . . . . ?
C41B C42B C43B C44B -56.0(3) . . . . ?
C42B C43B C44B C45B 57.8(3) . . . . ?
C43B C44B C45B C46B -58.4(3) . . . . ?
C44B C45B C46B C41B 56.8(3) . . . . ?
C42B C41B C46B C45B -54.9(3) . . . . ?
P3B C41B C46B C45B 178.09(19) . . . . ?
C41B P3B C51B C56B -167.3(2) . . . . ?
P2B P3B C51B C56B -56.5(2) . . . . ?
C41B P3B C51B C52B 72.2(2) . . . . ?
P2B P3B C51B C52B -177.06(18) . . . . ?
C56B C51B C52B C53B 54.5(3) . . . . ?
P3B C51B C52B C53B 176.1(2) . . . . ?
C51B C52B C53B C54B -56.1(4) . . . . ?
C52B C53B C54B C55B 56.0(4) . . . . ?
C53B C54B C55B C56B -56.4(4) . . . . ?
C52B C51B C56B C55B -54.8(4) . . . . ?
P3B C51B C56B C55B -174.5(2) . . . . ?
C54B C55B C56B C51B 56.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.060

# Attachment '- compound_10.cif'

data_fro6353
_database_code_depnum_ccdc_archive 'CCDC 860159'
#TrackingRef '- compound_10.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H74 Fe O5 P4'
_chemical_formula_weight         862.76

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.1457(2)
_cell_length_b                   34.0412(5)
_cell_length_c                   11.4570(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.005(1)
_cell_angle_gamma                90.00
_cell_volume                     4718.88(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6992
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9384
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   
'Denzo (otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20296
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         28.33
_reflns_number_total             11059
_reflns_number_gt                8883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0438P)^2^+10.3515P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11059
_refine_ls_number_parameters     533
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.98301(4) 0.095150(15) 0.67336(4) 0.03477(14) Uani 1 1 d . . .
C1 C 1.0363(3) 0.07600(12) 0.8138(3) 0.0420(8) Uani 1 1 d . . .
O1 O 1.0770(3) 0.06341(10) 0.8995(3) 0.0566(8) Uani 1 1 d . . .
C2 C 0.9744(3) 0.06234(12) 0.5515(3) 0.0424(8) Uani 1 1 d . . .
O2 O 0.9766(3) 0.04265(10) 0.4700(3) 0.0615(8) Uani 1 1 d . . .
C3 C 0.9419(4) 0.14479(12) 0.6436(4) 0.0454(9) Uani 1 1 d . . .
O3 O 0.9182(3) 0.17677(9) 0.6177(3) 0.0626(9) Uani 1 1 d . . .
C4 C 1.1193(3) 0.10758(14) 0.6419(4) 0.0516(10) Uani 1 1 d . . .
O4 O 1.2062(3) 0.11567(13) 0.6193(4) 0.0842(12) Uani 1 1 d . . .
P1 P 0.80706(7) 0.08151(2) 0.71683(7) 0.02921(18) Uani 1 1 d . . .
P2 P 0.79026(7) 0.09823(2) 0.90178(7) 0.03036(18) Uani 1 1 d . . .
P3 P 0.63337(7) 0.07257(3) 0.95000(7) 0.03229(19) Uani 1 1 d . . .
P4 P 0.83953(8) 0.16021(3) 0.91063(8) 0.0343(2) Uani 1 1 d . . .
C11 C 0.6995(3) 0.10633(10) 0.6162(3) 0.0310(6) Uani 1 1 d . . .
H11 H 0.7076 0.1347 0.6336 0.037 Uiso 1 1 calc R . .
C12 C 0.7192(3) 0.10212(10) 0.4851(3) 0.0349(7) Uani 1 1 d . . .
H12A H 0.7939 0.1112 0.4729 0.042 Uiso 1 1 calc R . .
H12B H 0.7137 0.0744 0.4625 0.042 Uiso 1 1 calc R . .
C13 C 0.6350(3) 0.12593(11) 0.4082(3) 0.0420(8) Uani 1 1 d . . .
H13A H 0.6455 0.1209 0.3257 0.050 Uiso 1 1 calc R . .
H13B H 0.6480 0.1540 0.4232 0.050 Uiso 1 1 calc R . .
C14 C 0.5162(3) 0.11594(12) 0.4305(4) 0.0455(9) Uani 1 1 d . . .
H14A H 0.4654 0.1332 0.3833 0.055 Uiso 1 1 calc R . .
H14B H 0.5000 0.0888 0.4067 0.055 Uiso 1 1 calc R . .
C15 C 0.4984(3) 0.12092(13) 0.5597(4) 0.0489(9) Uani 1 1 d . . .
H15A H 0.4230 0.1129 0.5728 0.059 Uiso 1 1 calc R . .
H15B H 0.5070 0.1487 0.5813 0.059 Uiso 1 1 calc R . .
C16 C 0.5808(3) 0.09629(12) 0.6376(3) 0.0405(8) Uani 1 1 d . . .
H16A H 0.5695 0.1011 0.7201 0.049 Uiso 1 1 calc R . .
H16B H 0.5674 0.0684 0.6215 0.049 Uiso 1 1 calc R . .
C21 C 0.7650(3) 0.02874(9) 0.7226(3) 0.0330(7) Uani 1 1 d . . .
H21 H 0.6956 0.0282 0.7620 0.040 Uiso 1 1 calc R . .
C22 C 0.7391(3) 0.00866(10) 0.6035(3) 0.0403(8) Uani 1 1 d . . .
H22A H 0.6851 0.0244 0.5550 0.048 Uiso 1 1 calc R . .
H22B H 0.8067 0.0069 0.5628 0.048 Uiso 1 1 calc R . .
C23 C 0.6930(4) -0.03230(11) 0.6202(4) 0.0442(9) Uani 1 1 d . . .
H23A H 0.6219 -0.0301 0.6539 0.053 Uiso 1 1 calc R . .
H23B H 0.6798 -0.0451 0.5436 0.053 Uiso 1 1 calc R . .
C24 C 0.7700(4) -0.05759(12) 0.6992(4) 0.0517(10) Uani 1 1 d . . .
H24A H 0.8371 -0.0631 0.6602 0.062 Uiso 1 1 calc R . .
H24B H 0.7339 -0.0827 0.7133 0.062 Uiso 1 1 calc R . .
C25 C 0.8015(5) -0.03730(12) 0.8158(4) 0.0572(12) Uani 1 1 d . . .
H25A H 0.8567 -0.0532 0.8619 0.069 Uiso 1 1 calc R . .
H25B H 0.7360 -0.0353 0.8598 0.069 Uiso 1 1 calc R . .
C26 C 0.8485(3) 0.00397(11) 0.7983(3) 0.0426(8) Uani 1 1 d . . .
H26A H 0.8650 0.0167 0.8746 0.051 Uiso 1 1 calc R . .
H26B H 0.9175 0.0020 0.7603 0.051 Uiso 1 1 calc R . .
C31 C 0.6720(3) 0.05490(10) 1.1034(3) 0.0328(7) Uani 1 1 d . . .
H31 H 0.6751 0.0777 1.1573 0.039 Uiso 1 1 calc R . .
C32 C 0.7829(3) 0.03348(11) 1.1164(3) 0.0394(8) Uani 1 1 d . . .
H32A H 0.7815 0.0117 1.0605 0.047 Uiso 1 1 calc R . .
H32B H 0.8418 0.0516 1.0984 0.047 Uiso 1 1 calc R . .
C33 C 0.8072(3) 0.01766(11) 1.2405(3) 0.0419(8) Uani 1 1 d . . .
H33A H 0.8784 0.0039 1.2466 0.050 Uiso 1 1 calc R . .
H33B H 0.8125 0.0396 1.2961 0.050 Uiso 1 1 calc R . .
C34 C 0.7176(4) -0.01026(12) 1.2719(4) 0.0475(9) Uani 1 1 d . . .
H34A H 0.7336 -0.0191 1.3531 0.057 Uiso 1 1 calc R . .
H34B H 0.7170 -0.0334 1.2210 0.057 Uiso 1 1 calc R . .
C35 C 0.6053(4) 0.00915(12) 1.2586(3) 0.0451(9) Uani 1 1 d . . .
H35A H 0.6027 0.0300 1.3172 0.054 Uiso 1 1 calc R . .
H35B H 0.5485 -0.0103 1.2732 0.054 Uiso 1 1 calc R . .
C36 C 0.5800(3) 0.02664(11) 1.1358(3) 0.0386(8) Uani 1 1 d . . .
H36A H 0.5097 0.0409 1.1326 0.046 Uiso 1 1 calc R . .
H36B H 0.5721 0.0053 1.0782 0.046 Uiso 1 1 calc R . .
C41 C 0.5273(3) 0.11219(10) 0.9641(3) 0.0342(7) Uani 1 1 d . . .
H41 H 0.5455 0.1335 0.9103 0.041 Uiso 1 1 calc R . .
C42 C 0.4122(3) 0.09715(12) 0.9186(4) 0.0455(9) Uani 1 1 d . . .
H42A H 0.4149 0.0865 0.8394 0.055 Uiso 1 1 calc R . .
H42B H 0.3900 0.0759 0.9694 0.055 Uiso 1 1 calc R . .
C43 C 0.3270(3) 0.13022(14) 0.9162(4) 0.0568(11) Uani 1 1 d . . .
H43A H 0.3452 0.1501 0.8591 0.068 Uiso 1 1 calc R . .
H43B H 0.2538 0.1196 0.8907 0.068 Uiso 1 1 calc R . .
C44 C 0.3233(4) 0.14940(15) 1.0354(5) 0.0609(12) Uani 1 1 d . . .
H44A H 0.2966 0.1303 1.0905 0.073 Uiso 1 1 calc R . .
H44B H 0.2714 0.1715 1.0290 0.073 Uiso 1 1 calc R . .
C45 C 0.4369(3) 0.16411(13) 1.0823(4) 0.0480(9) Uani 1 1 d . . .
H45A H 0.4331 0.1745 1.1617 0.058 Uiso 1 1 calc R . .
H45B H 0.4595 0.1856 1.0326 0.058 Uiso 1 1 calc R . .
C46 C 0.5231(3) 0.13111(11) 1.0849(3) 0.0389(8) Uani 1 1 d . . .
H46A H 0.5961 0.1418 1.1109 0.047 Uiso 1 1 calc R . .
H46B H 0.5050 0.1110 1.1414 0.047 Uiso 1 1 calc R . .
C51 C 0.7173(3) 0.19327(10) 0.9154(3) 0.0374(7) Uani 1 1 d . . .
H51 H 0.6665 0.1822 0.9700 0.045 Uiso 1 1 calc R . .
C52 C 0.6568(3) 0.19647(11) 0.7926(3) 0.0434(8) Uani 1 1 d . . .
H52A H 0.7095 0.2043 0.7369 0.052 Uiso 1 1 calc R . .
H52B H 0.6270 0.1707 0.7687 0.052 Uiso 1 1 calc R . .
C53 C 0.5629(4) 0.22611(12) 0.7882(4) 0.0516(10) Uani 1 1 d . . .
H53A H 0.5054 0.2166 0.8360 0.062 Uiso 1 1 calc R . .
H53B H 0.5301 0.2286 0.7072 0.062 Uiso 1 1 calc R . .
C54 C 0.6028(5) 0.26626(13) 0.8328(5) 0.0649(13) Uani 1 1 d . . .
H54A H 0.6540 0.2772 0.7798 0.078 Uiso 1 1 calc R . .
H54B H 0.5397 0.2841 0.8340 0.078 Uiso 1 1 calc R . .
C55 C 0.6602(5) 0.26279(13) 0.9545(5) 0.0692(15) Uani 1 1 d . . .
H55A H 0.6070 0.2539 1.0084 0.083 Uiso 1 1 calc R . .
H55B H 0.6873 0.2887 0.9808 0.083 Uiso 1 1 calc R . .
C56 C 0.7567(4) 0.23418(11) 0.9589(4) 0.0547(11) Uani 1 1 d . . .
H56A H 0.7904 0.2322 1.0396 0.066 Uiso 1 1 calc R . .
H56B H 0.8128 0.2440 0.9098 0.066 Uiso 1 1 calc R . .
C61 C 0.9062(3) 0.16396(10) 1.0638(3) 0.0340(7) Uani 1 1 d . . .
H61 H 0.9318 0.1915 1.0723 0.041 Uiso 1 1 calc R . .
C62 C 0.8331(3) 0.15739(11) 1.1640(3) 0.0395(8) Uani 1 1 d . . .
H62A H 0.8077 0.1301 1.1631 0.047 Uiso 1 1 calc R . .
H62B H 0.7679 0.1744 1.1531 0.047 Uiso 1 1 calc R . .
C63 C 0.8966(3) 0.16641(13) 1.2822(3) 0.0474(9) Uani 1 1 d . . .
H63A H 0.9162 0.1943 1.2858 0.057 Uiso 1 1 calc R . .
H63B H 0.8494 0.1609 1.3454 0.057 Uiso 1 1 calc R . .
C64 C 1.0007(4) 0.14183(14) 1.2996(4) 0.0547(11) Uani 1 1 d . . .
H64A H 0.9807 0.1140 1.3040 0.066 Uiso 1 1 calc R . .
H64B H 1.0420 0.1491 1.3737 0.066 Uiso 1 1 calc R . .
C65 C 1.0730(3) 0.14787(14) 1.1999(4) 0.0496(9) Uani 1 1 d . . .
H65A H 1.1376 0.1306 1.2112 0.059 Uiso 1 1 calc R . .
H65B H 1.0994 0.1751 1.2010 0.059 Uiso 1 1 calc R . .
C66 C 1.0106(3) 0.13916(12) 1.0803(4) 0.0437(8) Uani 1 1 d . . .
H66A H 1.0583 0.1450 1.0177 0.052 Uiso 1 1 calc R . .
H66B H 0.9911 0.1112 1.0754 0.052 Uiso 1 1 calc R . .
O71 O 1.2609(9) 0.2534(3) 0.7924(10) 0.106(3) Uani 0.496(8) 1 d PDU A 1
C72 C 1.1628(13) 0.2267(5) 0.7960(14) 0.095(3) Uani 0.496(8) 1 d PDU A 1
H72A H 1.1860 0.1992 0.8051 0.114 Uiso 0.496(8) 1 calc PR A 1
H72B H 1.1126 0.2293 0.7247 0.114 Uiso 0.496(8) 1 calc PR A 1
C73 C 1.1065(11) 0.2413(5) 0.9060(14) 0.093(3) Uani 0.496(8) 1 d PDU A 1
H73A H 1.0298 0.2489 0.8833 0.111 Uiso 0.496(8) 1 calc PR A 1
H73B H 1.1061 0.2201 0.9641 0.111 Uiso 0.496(8) 1 calc PR A 1
C74 C 1.1733(13) 0.2773(4) 0.9595(13) 0.097(3) Uani 0.496(8) 1 d PDU A 1
H74A H 1.1260 0.3007 0.9582 0.116 Uiso 0.496(8) 1 calc PR A 1
H74B H 1.2008 0.2719 1.0408 0.116 Uiso 0.496(8) 1 calc PR A 1
C75 C 1.2724(11) 0.2844(4) 0.8830(13) 0.087(3) Uani 0.496(8) 1 d PDU A 1
H75A H 1.2679 0.3105 0.8472 0.105 Uiso 0.496(8) 1 calc PR A 1
H75B H 1.3431 0.2820 0.9305 0.105 Uiso 0.496(8) 1 calc PR A 1
O71A O 1.2045(11) 0.2329(4) 0.8093(12) 0.125(3) Uani 0.504(8) 1 d PDU A 2
C72A C 1.1029(11) 0.2280(4) 0.8682(12) 0.082(3) Uani 0.504(8) 1 d PDU A 2
H72C H 1.0995 0.2018 0.9029 0.098 Uiso 0.504(8) 1 calc PR A 2
H72D H 1.0374 0.2319 0.8131 0.098 Uiso 0.504(8) 1 calc PR A 2
C73A C 1.1104(9) 0.2600(3) 0.9640(10) 0.072(2) Uani 0.504(8) 1 d PDU A 2
H73C H 1.1119 0.2477 1.0415 0.087 Uiso 0.504(8) 1 calc PR A 2
H73D H 1.0455 0.2772 0.9538 0.087 Uiso 0.504(8) 1 calc PR A 2
C74A C 1.2186(11) 0.2850(4) 0.9553(13) 0.090(3) Uani 0.504(8) 1 d PDU A 2
H74C H 1.2004 0.3127 0.9418 0.108 Uiso 0.504(8) 1 calc PR A 2
H74D H 1.2675 0.2827 1.0277 0.108 Uiso 0.504(8) 1 calc PR A 2
C75A C 1.2748(13) 0.2677(5) 0.8503(16) 0.105(3) Uani 0.504(8) 1 d PDU A 2
H75C H 1.2768 0.2872 0.7877 0.126 Uiso 0.504(8) 1 calc PR A 2
H75D H 1.3505 0.2594 0.8748 0.126 Uiso 0.504(8) 1 calc PR A 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
Fe 0.0329(3) 0.0457(3) 0.0263(2) -0.0018(2) 0.00530(19) -0.0028(2)
C1 0.0381(19) 0.056(2) 0.0313(18) -0.0042(16) 0.0009(15) 0.0020(16)
O1 0.0556(18) 0.078(2) 0.0342(15) -0.0007(14) -0.0056(13) 0.0130(15)
C2 0.0401(19) 0.052(2) 0.0354(19) -0.0028(16) 0.0058(15) -0.0010(16)
O2 0.065(2) 0.075(2) 0.0451(18) -0.0223(15) 0.0109(15) -0.0008(16)
C3 0.051(2) 0.052(2) 0.036(2) -0.0022(16) 0.0171(17) -0.0098(18)
O3 0.078(2) 0.0496(17) 0.062(2) 0.0097(15) 0.0163(18) -0.0019(15)
C4 0.040(2) 0.073(3) 0.043(2) 0.0015(19) 0.0087(17) -0.0057(19)
O4 0.0421(19) 0.120(3) 0.093(3) 0.009(2) 0.0180(19) -0.0133(19)
P1 0.0325(4) 0.0342(4) 0.0211(4) -0.0011(3) 0.0036(3) -0.0011(3)
P2 0.0356(4) 0.0344(4) 0.0214(4) -0.0026(3) 0.0046(3) -0.0014(3)
P3 0.0355(4) 0.0388(4) 0.0229(4) -0.0023(3) 0.0042(3) -0.0023(3)
P4 0.0414(5) 0.0366(4) 0.0251(4) -0.0014(3) 0.0040(3) -0.0030(4)
C11 0.0357(17) 0.0352(16) 0.0224(14) 0.0001(12) 0.0036(12) -0.0002(13)
C12 0.0419(18) 0.0410(18) 0.0216(15) -0.0008(13) 0.0015(13) 0.0009(14)
C13 0.054(2) 0.0420(19) 0.0290(17) 0.0032(14) -0.0049(16) -0.0008(16)
C14 0.041(2) 0.055(2) 0.038(2) -0.0010(17) -0.0081(16) 0.0034(17)
C15 0.0371(19) 0.065(3) 0.043(2) -0.0053(18) -0.0056(17) 0.0063(17)
C16 0.0368(18) 0.053(2) 0.0319(18) 0.0012(15) 0.0055(14) 0.0018(15)
C21 0.0407(18) 0.0308(16) 0.0282(16) -0.0011(12) 0.0065(14) -0.0012(13)
C22 0.056(2) 0.0361(17) 0.0288(17) -0.0012(13) 0.0010(16) -0.0075(15)
C23 0.055(2) 0.0374(18) 0.040(2) -0.0050(15) 0.0040(17) -0.0085(16)
C24 0.068(3) 0.0374(19) 0.050(2) -0.0025(17) 0.004(2) 0.0003(18)
C25 0.083(3) 0.040(2) 0.047(2) 0.0073(17) -0.006(2) 0.002(2)
C26 0.053(2) 0.0404(19) 0.0332(19) -0.0019(15) -0.0041(16) 0.0058(16)
C31 0.0379(17) 0.0365(16) 0.0239(15) -0.0013(12) 0.0031(13) -0.0015(13)
C32 0.0402(19) 0.049(2) 0.0294(17) 0.0045(15) 0.0021(14) 0.0015(15)
C33 0.047(2) 0.049(2) 0.0289(17) 0.0013(15) -0.0014(15) 0.0047(16)
C34 0.065(3) 0.047(2) 0.0304(19) 0.0042(15) 0.0020(18) 0.0021(18)
C35 0.057(2) 0.049(2) 0.0309(18) 0.0061(15) 0.0111(17) -0.0061(17)
C36 0.0395(19) 0.0446(19) 0.0317(18) 0.0040(14) 0.0038(14) -0.0071(15)
C41 0.0328(16) 0.0425(18) 0.0276(16) -0.0014(13) 0.0032(13) -0.0005(13)
C42 0.0346(18) 0.055(2) 0.046(2) -0.0066(17) -0.0017(16) -0.0041(16)
C43 0.035(2) 0.076(3) 0.058(3) -0.006(2) -0.0079(19) 0.0020(19)
C44 0.039(2) 0.077(3) 0.068(3) -0.003(2) 0.010(2) 0.013(2)
C45 0.049(2) 0.057(2) 0.039(2) -0.0085(17) 0.0068(17) 0.0086(18)
C46 0.0379(18) 0.050(2) 0.0283(17) -0.0040(14) 0.0029(14) 0.0002(15)
C51 0.050(2) 0.0332(16) 0.0286(16) 0.0005(13) 0.0000(15) 0.0008(14)
C52 0.050(2) 0.047(2) 0.0328(19) 0.0010(15) -0.0010(16) 0.0021(16)
C53 0.059(3) 0.050(2) 0.045(2) 0.0046(18) -0.004(2) 0.0073(19)
C54 0.083(4) 0.044(2) 0.064(3) 0.008(2) -0.012(3) 0.014(2)
C55 0.098(4) 0.038(2) 0.067(3) -0.008(2) -0.018(3) 0.016(2)
C56 0.075(3) 0.0341(19) 0.052(3) -0.0036(17) -0.012(2) -0.0018(18)
C61 0.0360(17) 0.0367(17) 0.0295(16) -0.0030(13) 0.0036(13) -0.0032(13)
C62 0.0396(19) 0.048(2) 0.0313(18) -0.0016(15) 0.0035(15) -0.0025(15)
C63 0.049(2) 0.068(3) 0.0258(17) -0.0018(17) 0.0056(16) -0.0063(19)
C64 0.055(3) 0.072(3) 0.036(2) 0.0094(19) -0.0049(19) -0.002(2)
C65 0.038(2) 0.066(3) 0.043(2) -0.0018(19) -0.0045(17) 0.0039(18)
C66 0.0399(19) 0.053(2) 0.038(2) -0.0042(16) 0.0021(16) 0.0022(16)
O71 0.092(4) 0.110(5) 0.114(5) 0.002(4) 0.008(4) -0.017(4)
C72 0.082(5) 0.096(5) 0.103(5) 0.002(4) -0.008(4) -0.015(4)
C73 0.088(4) 0.094(5) 0.097(5) 0.021(4) 0.010(4) -0.004(4)
C74 0.098(5) 0.098(5) 0.095(5) 0.005(4) 0.007(5) 0.006(4)
C75 0.082(5) 0.082(5) 0.098(5) 0.001(4) 0.006(4) -0.018(4)
O71A 0.126(5) 0.120(5) 0.127(5) 0.005(4) 0.006(5) -0.003(5)
C72A 0.084(4) 0.077(5) 0.083(5) 0.008(4) 0.000(4) -0.015(4)
C73A 0.075(4) 0.073(4) 0.071(4) -0.002(4) 0.017(4) -0.004(4)
C74A 0.089(5) 0.083(4) 0.096(5) -0.003(4) -0.001(4) -0.012(4)
C75A 0.094(5) 0.108(5) 0.113(5) 0.003(5) 0.010(5) -0.010(5)

_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
Fe C4 1.775(4) . ?
Fe C2 1.783(4) . ?
Fe C3 1.786(4) . ?
Fe C1 1.803(4) . ?
Fe P1 2.2839(10) . ?
C1 O1 1.144(5) . ?
C2 O2 1.152(5) . ?
C3 O3 1.158(5) . ?
C4 O4 1.142(5) . ?
P1 C11 1.867(3) . ?
P1 C21 1.870(3) . ?
P1 P2 2.2206(11) . ?
P2 P4 2.1931(12) . ?
P2 P3 2.2098(12) . ?
P3 C31 1.878(3) . ?
P3 C41 1.882(4) . ?
P4 C51 1.868(4) . ?
P4 C61 1.872(4) . ?
C11 C16 1.523(5) . ?
C11 C12 1.548(4) . ?
C11 H11 0.9900 . ?
C12 C13 1.524(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.524(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.531(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C21 C26 1.530(5) . ?
C21 C22 1.535(5) . ?
C21 H21 0.9900 . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.513(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.522(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.536(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C31 C32 1.527(5) . ?
C31 C36 1.544(5) . ?
C31 H31 0.9900 . ?
C32 C33 1.525(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.512(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.512(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.534(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C41 C46 1.532(5) . ?
C41 C42 1.536(5) . ?
C41 H41 0.9900 . ?
C42 C43 1.528(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.518(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.521(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.535(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C51 C52 1.533(5) . ?
C51 C56 1.541(5) . ?
C51 H51 0.9900 . ?
C52 C53 1.521(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.524(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.508(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.521(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C61 C66 1.521(5) . ?
C61 C62 1.529(5) . ?
C61 H61 0.9900 . ?
C62 C63 1.530(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.515(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.515(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 C66 1.536(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
O71 C75 1.477(9) . ?
O71 C72 1.503(9) . ?
C72 C73 1.566(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 C74 1.567(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C74 C75 1.567(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
O71A C72A 1.467(9) . ?
O71A C75A 1.512(9) . ?
C72A C73A 1.543(9) . ?
C72A H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C73A C74A 1.576(9) . ?
C73A H73C 0.9800 . ?
C73A H73D 0.9800 . ?
C74A C75A 1.549(9) . ?
C74A H74C 0.9800 . ?
C74A H74D 0.9800 . ?
C75A H75C 0.9800 . ?
C75A H75D 0.9800 . ?

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
C4 Fe C2 89.0(2) . . ?
C4 Fe C3 89.2(2) . . ?
C2 Fe C3 116.53(18) . . ?
C4 Fe C1 89.93(19) . . ?
C2 Fe C1 117.63(18) . . ?
C3 Fe C1 125.80(18) . . ?
C4 Fe P1 177.80(16) . . ?
C2 Fe P1 92.94(13) . . ?
C3 Fe P1 89.02(13) . . ?
C1 Fe P1 90.10(13) . . ?
O1 C1 Fe 175.2(4) . . ?
O2 C2 Fe 174.3(4) . . ?
O3 C3 Fe 175.7(4) . . ?
O4 C4 Fe 178.6(5) . . ?
C11 P1 C21 106.15(15) . . ?
C11 P1 P2 110.85(11) . . ?
C21 P1 P2 99.45(11) . . ?
C11 P1 Fe 112.99(11) . . ?
C21 P1 Fe 117.82(12) . . ?
P2 P1 Fe 108.76(4) . . ?
P4 P2 P3 127.34(5) . . ?
P4 P2 P1 104.08(5) . . ?
P3 P2 P1 106.88(5) . . ?
C31 P3 C41 105.46(15) . . ?
C31 P3 P2 102.13(11) . . ?
C41 P3 P2 110.48(12) . . ?
C51 P4 C61 102.22(16) . . ?
C51 P4 P2 111.51(12) . . ?
C61 P4 P2 101.72(11) . . ?
C16 C11 C12 111.4(3) . . ?
C16 C11 P1 114.8(2) . . ?
C12 C11 P1 113.5(2) . . ?
C16 C11 H11 105.4 . . ?
C12 C11 H11 105.4 . . ?
P1 C11 H11 105.4 . . ?
C13 C12 C11 111.0(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 112.4(3) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.8(3) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.4(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.3(3) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 109.5(3) . . ?
C26 C21 P1 112.3(2) . . ?
C22 C21 P1 115.6(2) . . ?
C26 C21 H21 106.3 . . ?
C22 C21 H21 106.3 . . ?
P1 C21 H21 106.3 . . ?
C23 C22 C21 110.2(3) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 112.4(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.2(3) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.6(4) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.0(3) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C32 C31 C36 109.2(3) . . ?
C32 C31 P3 113.0(2) . . ?
C36 C31 P3 107.3(2) . . ?
C32 C31 H31 109.1 . . ?
C36 C31 H31 109.1 . . ?
P3 C31 H31 109.1 . . ?
C33 C32 C31 110.9(3) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 111.0(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 111.3(3) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.6(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 111.8(3) . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C46 C41 C42 110.3(3) . . ?
C46 C41 P3 117.1(2) . . ?
C42 C41 P3 110.0(2) . . ?
C46 C41 H41 106.3 . . ?
C42 C41 H41 106.3 . . ?
P3 C41 H41 106.3 . . ?
C43 C42 C41 110.8(3) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 111.9(4) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 111.3(4) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 111.2(3) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 111.5(3) . . ?
C41 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C41 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C52 C51 C56 110.1(3) . . ?
C52 C51 P4 109.6(3) . . ?
C56 C51 P4 109.2(3) . . ?
C52 C51 H51 109.3 . . ?
C56 C51 H51 109.3 . . ?
P4 C51 H51 109.3 . . ?
C53 C52 C51 112.1(3) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 111.6(4) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 110.4(4) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 112.0(4) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C51 110.6(4) . . ?
C55 C56 H56A 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C66 C61 C62 111.0(3) . . ?
C66 C61 P4 111.5(2) . . ?
C62 C61 P4 117.5(2) . . ?
C66 C61 H61 105.2 . . ?
C62 C61 H61 105.2 . . ?
P4 C61 H61 105.2 . . ?
C61 C62 C63 110.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 110.9(3) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 C65 111.0(3) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 111.9(3) . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C61 C66 C65 110.2(3) . . ?
C61 C66 H66A 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C61 C66 H66B 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C75 O71 C72 116.0(10) . . ?
O71 C72 C73 103.5(8) . . ?
O71 C72 H72A 111.1 . . ?
C73 C72 H72A 111.1 . . ?
O71 C72 H72B 111.1 . . ?
C73 C72 H72B 111.1 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 108.4(7) . . ?
C74 C73 H73A 110.0 . . ?
C72 C73 H73A 110.0 . . ?
C74 C73 H73B 110.0 . . ?
C72 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C75 C74 C73 107.3(6) . . ?
C75 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
C75 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
O71 C75 C74 104.7(8) . . ?
O71 C75 H75A 110.8 . . ?
C74 C75 H75A 110.8 . . ?
O71 C75 H75B 110.8 . . ?
C74 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
C72A O71A C75A 114.8(10) . . ?
O71A C72A C73A 104.3(8) . . ?
O71A C72A H72C 110.9 . . ?
C73A C72A H72C 110.9 . . ?
O71A C72A H72D 110.9 . . ?
C73A C72A H72D 110.9 . . ?
H72C C72A H72D 108.9 . . ?
C72A C73A C74A 109.5(6) . . ?
C72A C73A H73C 109.8 . . ?
C74A C73A H73C 109.8 . . ?
C72A C73A H73D 109.8 . . ?
C74A C73A H73D 109.8 . . ?
H73C C73A H73D 108.2 . . ?
C75A C74A C73A 105.7(6) . . ?
C75A C74A H74C 110.6 . . ?
C73A C74A H74C 110.6 . . ?
C75A C74A H74D 110.6 . . ?
C73A C74A H74D 110.6 . . ?
H74C C74A H74D 108.7 . . ?
O71A C75A C74A 105.3(9) . . ?
O71A C75A H75C 110.7 . . ?
C74A C75A H75C 110.7 . . ?
O71A C75A H75D 110.7 . . ?
C74A C75A H75D 110.7 . . ?
H75C C75A H75D 108.8 . . ?

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
C4 Fe C1 O1 -26(4) . . . . ?
C2 Fe C1 O1 63(5) . . . . ?
C3 Fe C1 O1 -114(4) . . . . ?
P1 Fe C1 O1 157(4) . . . . ?
C4 Fe C2 O2 -14(4) . . . . ?
C3 Fe C2 O2 75(4) . . . . ?
C1 Fe C2 O2 -103(4) . . . . ?
P1 Fe C2 O2 165(4) . . . . ?
C4 Fe C3 O3 52(5) . . . . ?
C2 Fe C3 O3 -37(5) . . . . ?
C1 Fe C3 O3 141(5) . . . . ?
P1 Fe C3 O3 -130(5) . . . . ?
C2 Fe C4 O4 48(19) . . . . ?
C3 Fe C4 O4 -69(19) . . . . ?
C1 Fe C4 O4 165(100) . . . . ?
P1 Fe C4 O4 -104(18) . . . . ?
C4 Fe P1 C11 75(4) . . . . ?
C2 Fe P1 C11 -76.80(17) . . . . ?
C3 Fe P1 C11 39.72(17) . . . . ?
C1 Fe P1 C11 165.52(17) . . . . ?
C4 Fe P1 C21 -161(4) . . . . ?
C2 Fe P1 C21 47.64(18) . . . . ?
C3 Fe P1 C21 164.16(18) . . . . ?
C1 Fe P1 C21 -70.04(18) . . . . ?
C4 Fe P1 P2 -49(4) . . . . ?
C2 Fe P1 P2 159.68(13) . . . . ?
C3 Fe P1 P2 -83.81(14) . . . . ?
C1 Fe P1 P2 42.00(13) . . . . ?
C11 P1 P2 P4 -69.32(12) . . . . ?
C21 P1 P2 P4 179.27(12) . . . . ?
Fe P1 P2 P4 55.47(6) . . . . ?
C11 P1 P2 P3 67.53(12) . . . . ?
C21 P1 P2 P3 -43.88(12) . . . . ?
Fe P1 P2 P3 -167.68(4) . . . . ?
P4 P2 P3 C31 -96.84(12) . . . . ?
P1 P2 P3 C31 139.71(11) . . . . ?
P4 P2 P3 C41 14.95(13) . . . . ?
P1 P2 P3 C41 -108.50(12) . . . . ?
P3 P2 P4 C51 -19.66(14) . . . . ?
P1 P2 P4 C51 104.94(13) . . . . ?
P3 P2 P4 C61 88.65(13) . . . . ?
P1 P2 P4 C61 -146.75(12) . . . . ?
C21 P1 C11 C16 46.2(3) . . . . ?
P2 P1 C11 C16 -60.9(3) . . . . ?
Fe P1 C11 C16 176.8(2) . . . . ?
C21 P1 C11 C12 -83.5(3) . . . . ?
P2 P1 C11 C12 169.4(2) . . . . ?
Fe P1 C11 C12 47.1(3) . . . . ?
C16 C11 C12 C13 53.6(4) . . . . ?
P1 C11 C12 C13 -175.0(2) . . . . ?
C11 C12 C13 C14 -54.0(4) . . . . ?
C12 C13 C14 C15 55.2(4) . . . . ?
C13 C14 C15 C16 -55.8(5) . . . . ?
C12 C11 C16 C15 -54.9(4) . . . . ?
P1 C11 C16 C15 174.4(3) . . . . ?
C14 C15 C16 C11 56.3(4) . . . . ?
C11 P1 C21 C26 177.5(3) . . . . ?
P2 P1 C21 C26 -67.4(3) . . . . ?
Fe P1 C21 C26 49.7(3) . . . . ?
C11 P1 C21 C22 51.0(3) . . . . ?
P2 P1 C21 C22 166.0(3) . . . . ?
Fe P1 C21 C22 -76.8(3) . . . . ?
C26 C21 C22 C23 58.8(4) . . . . ?
P1 C21 C22 C23 -173.2(3) . . . . ?
C21 C22 C23 C24 -56.5(5) . . . . ?
C22 C23 C24 C25 53.7(5) . . . . ?
C23 C24 C25 C26 -53.6(5) . . . . ?
C22 C21 C26 C25 -59.1(4) . . . . ?
P1 C21 C26 C25 171.1(3) . . . . ?
C24 C25 C26 C21 56.9(5) . . . . ?
C41 P3 C31 C32 -160.1(2) . . . . ?
P2 P3 C31 C32 -44.6(3) . . . . ?
C41 P3 C31 C36 79.4(3) . . . . ?
P2 P3 C31 C36 -165.1(2) . . . . ?
C36 C31 C32 C33 -57.3(4) . . . . ?
P3 C31 C32 C33 -176.7(2) . . . . ?
C31 C32 C33 C34 58.8(4) . . . . ?
C32 C33 C34 C35 -56.6(4) . . . . ?
C33 C34 C35 C36 54.3(4) . . . . ?
C34 C35 C36 C31 -54.1(4) . . . . ?
C32 C31 C36 C35 55.1(4) . . . . ?
P3 C31 C36 C35 177.9(3) . . . . ?
C31 P3 C41 C46 19.8(3) . . . . ?
P2 P3 C41 C46 -89.8(3) . . . . ?
C31 P3 C41 C42 -107.0(3) . . . . ?
P2 P3 C41 C42 143.3(2) . . . . ?
C46 C41 C42 C43 55.9(4) . . . . ?
P3 C41 C42 C43 -173.5(3) . . . . ?
C41 C42 C43 C44 -56.1(5) . . . . ?
C42 C43 C44 C45 55.4(6) . . . . ?
C43 C44 C45 C46 -54.7(5) . . . . ?
C42 C41 C46 C45 -56.0(4) . . . . ?
P3 C41 C46 C45 177.3(3) . . . . ?
C44 C45 C46 C41 55.6(5) . . . . ?
C61 P4 C51 C52 175.5(3) . . . . ?
P2 P4 C51 C52 -76.6(3) . . . . ?
C61 P4 C51 C56 54.9(3) . . . . ?
P2 P4 C51 C56 162.8(2) . . . . ?
C56 C51 C52 C53 -54.3(5) . . . . ?
P4 C51 C52 C53 -174.4(3) . . . . ?
C51 C52 C53 C54 54.9(5) . . . . ?
C52 C53 C54 C55 -55.3(6) . . . . ?
C53 C54 C55 C56 57.2(6) . . . . ?
C54 C55 C56 C51 -57.6(6) . . . . ?
C52 C51 C56 C55 55.1(5) . . . . ?
P4 C51 C56 C55 175.4(3) . . . . ?
C51 P4 C61 C66 -179.4(3) . . . . ?
P2 P4 C61 C66 65.2(3) . . . . ?
C51 P4 C61 C62 50.8(3) . . . . ?
P2 P4 C61 C62 -64.5(3) . . . . ?
C66 C61 C62 C63 57.0(4) . . . . ?
P4 C61 C62 C63 -173.1(3) . . . . ?
C61 C62 C63 C64 -56.7(4) . . . . ?
C62 C63 C64 C65 56.1(5) . . . . ?
C63 C64 C65 C66 -55.9(5) . . . . ?
C62 C61 C66 C65 -55.9(4) . . . . ?
P4 C61 C66 C65 171.1(3) . . . . ?
C64 C65 C66 C61 55.6(5) . . . . ?
C75 O71 C72 C73 -2.4(18) . . . . ?
O71 C72 C73 C74 2.0(19) . . . . ?
C72 C73 C74 C75 -1(2) . . . . ?
C72 O71 C75 C74 1.8(17) . . . . ?
C73 C74 C75 O71 -0.4(17) . . . . ?
C75A O71A C72A C73A -5.1(18) . . . . ?
O71A C72A C73A C74A 2.3(16) . . . . ?
C72A C73A C74A C75A 1.1(17) . . . . ?
C72A O71A C75A C74A 6(2) . . . . ?
C73A C74A C75A O71A -3.9(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.072