 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C58 H46 Fe P4, 0.5(C14 H16)'
_chemical_formula_sum
 'C65 H54 Fe P4'
_chemical_formula_weight          1014.81
 
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'
 '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            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.99210(10)
_cell_length_b                    15.0127(2)
_cell_length_c                    17.1197(2)
_cell_angle_alpha                 70.6060(10)
_cell_angle_beta                  79.0650(10)
_cell_angle_gamma                 85.9430(10)
_cell_volume                      2616.33(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     21341
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.288
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1060
_exptl_absorpt_coefficient_mu     0.452
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8764
_exptl_absorpt_correction_T_max   0.9353
_exptl_absorpt_process_details    
'SORTAV (R. H. Blessing, Acta Cryst. A51)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method        'φ and ω scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean  '9.091 pixels mm^1^'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             17566
_diffrn_reflns_av_R_equivalents   0.0266
_diffrn_reflns_av_sigmaI/netI     0.0441
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.17
_diffrn_reflns_theta_max          25.03
_reflns_number_total              9187
_reflns_number_gt                 8060
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO (Otwinowski and MInor, 1997)'
_computing_data_reduction         'DENZO, COLLECT, MAXUS (Mackay et al., 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'CAMERON (Watkin, et al., 1993)'
_computing_publication_material   'WINGX (Farrugia, 1998)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0311P)²+2.4951P] where P=(Fo²+2Fc²)/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          9187
_refine_ls_number_parameters      672
_refine_ls_number_restraints      90
_refine_ls_R_factor_all           0.0442
_refine_ls_R_factor_gt            0.0379
_refine_ls_wR_factor_ref          0.0952
_refine_ls_wR_factor_gt           0.0914
_refine_ls_goodness_of_fit_ref    1.019
_refine_ls_restrained_S_all       1.024
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C59A C 0.8302(5) 0.8968(3) 0.3427(3) 0.067(2) Uani 0.50 1 d PGDU A 1
C60A C 0.7257(5) 0.9028(3) 0.3064(3) 0.139(6) Uani 0.50 1 d PGDU A 1
H60A H 0.7047 0.9607 0.2672 0.167 Uiso 0.50 1 calc PR A 1
C61A C 0.6518(4) 0.8239(4) 0.3275(3) 0.0539(16) Uani 0.50 1 d PGU A 1
H61A H 0.5804 0.8280 0.3027 0.065 Uiso 0.50 1 calc PR A 1
C62A C 0.6824(5) 0.7391(3) 0.3848(4) 0.067(3) Uani 0.50 1 d PGU A 1
H62A H 0.6320 0.6852 0.3992 0.080 Uiso 0.50 1 calc PR A 1
C63A C 0.7869(5) 0.7332(3) 0.4210(4) 0.069(3) Uani 0.50 1 d PGU A 1
H63A H 0.8079 0.6752 0.4602 0.083 Uiso 0.50 1 calc PR A 1
C64A C 0.8608(4) 0.8120(4) 0.4000(3) 0.104(4) Uani 0.50 1 d PGDU A 1
H64A H 0.9322 0.8079 0.4248 0.125 Uiso 0.50 1 calc PR A 1
C65A C 0.9094(6) 0.9857(4) 0.3204(5) 0.0575(19) Uani 0.50 1 d PDU A 1
H65A H 0.9426 1.0074 0.2599 0.086 Uiso 0.50 1 calc PR A 1
H65B H 0.9780 0.9704 0.3519 0.086 Uiso 0.50 1 calc PR A 1
H65C H 0.8579 1.0357 0.3352 0.086 Uiso 0.50 1 calc PR A 1
C59B C 0.7438(4) 0.8136(3) 0.3626(3) 0.069(2) Uani 0.50 1 d PGDU B 2
C60B C 0.7515(5) 0.9063(3) 0.3085(3) 0.0362(16) Uani 0.50 1 d PGDU B 2
H60B H 0.6872 0.9323 0.2774 0.043 Uiso 0.50 1 calc PR B 2
C61B C 0.8534(6) 0.9608(3) 0.2999(3) 0.089(3) Uani 0.50 1 d PGU B 2
H61B H 0.8587 1.0241 0.2629 0.107 Uiso 0.50 1 calc PR B 2
C62B C 0.9475(5) 0.9226(5) 0.3454(4) 0.083(3) Uani 0.50 1 d PGU B 2
H62B H 1.0171 0.9599 0.3396 0.099 Uiso 0.50 1 calc PR B 2
C63B C 0.9398(5) 0.8300(5) 0.3996(4) 0.113(4) Uani 0.50 1 d PGU B 2
H63B H 1.0041 0.8039 0.4307 0.136 Uiso 0.50 1 calc PR B 2
C64B C 0.8379(5) 0.7755(3) 0.4082(4) 0.100(4) Uani 0.50 1 d PGDU B 2
H64B H 0.8326 0.7121 0.4452 0.120 Uiso 0.50 1 calc PR B 2
C65B C 0.6326(9) 0.7485(7) 0.3768(8) 0.099(4) Uani 0.50 1 d PDU B 2
H65D H 0.5796 0.7436 0.4309 0.149 Uiso 0.50 1 calc PR B 2
H65E H 0.6634 0.6856 0.3770 0.149 Uiso 0.50 1 calc PR B 2
H65F H 0.5847 0.7752 0.3314 0.149 Uiso 0.50 1 calc PR B 2
C1 C 0.75178(19) 0.30159(14) 0.15601(13) 0.0194(4) Uani 1 1 d . . .
C2 C 0.83259(18) 0.25724(14) 0.21458(13) 0.0193(4) Uani 1 1 d . . .
H2 H 0.8159 0.2006 0.2607 0.023 Uiso 1 1 calc R . .
C3 C 0.94256(18) 0.31234(14) 0.19216(13) 0.0192(4) Uani 1 1 d . . .
C4 C 0.92803(19) 0.39273(14) 0.12046(13) 0.0193(4) Uani 1 1 d . . .
H4 H 0.9864 0.4419 0.0924 0.023 Uiso 1 1 calc R . .
C5 C 0.81187(19) 0.38638(14) 0.09862(12) 0.0196(4) Uani 1 1 d . . .
H5 H 0.7790 0.4308 0.0535 0.024 Uiso 1 1 calc R . .
C6 C 0.70563(19) 0.51804(14) 0.21849(13) 0.0209(4) Uani 1 1 d . . .
C7 C 0.61707(19) 0.44347(15) 0.25600(13) 0.0218(5) Uani 1 1 d . . .
H7 H 0.5430 0.4390 0.2366 0.026 Uiso 1 1 calc R . .
C8 C 0.65867(19) 0.37720(15) 0.32707(13) 0.0210(4) Uani 1 1 d . . .
H8 H 0.6167 0.3214 0.3635 0.025 Uiso 1 1 calc R . .
C9 C 0.77469(19) 0.40884(14) 0.33435(13) 0.0198(4) Uani 1 1 d . . .
C10 C 0.80309(19) 0.49570(14) 0.26672(13) 0.0198(4) Uani 1 1 d . . .
H10 H 0.8751 0.5325 0.2557 0.024 Uiso 1 1 calc R . .
C11 C 0.52771(19) 0.21676(15) 0.25927(14) 0.0223(5) Uani 1 1 d . . .
C12 C 0.42389(19) 0.26319(16) 0.28896(15) 0.0258(5) Uani 1 1 d . . .
H12 H 0.3897 0.3160 0.2509 0.031 Uiso 1 1 calc R . .
C13 C 0.3700(2) 0.23302(17) 0.37358(16) 0.0322(5) Uani 1 1 d . . .
H13 H 0.2989 0.2648 0.3929 0.039 Uiso 1 1 calc R . .
C14 C 0.4200(2) 0.15678(18) 0.42966(16) 0.0351(6) Uani 1 1 d . . .
H14 H 0.3848 0.1373 0.4878 0.042 Uiso 1 1 calc R . .
C15 C 0.5215(2) 0.10888(17) 0.40080(15) 0.0333(6) Uani 1 1 d . . .
H15 H 0.5551 0.0561 0.4392 0.040 Uiso 1 1 calc R . .
C16 C 0.5741(2) 0.13753(15) 0.31640(15) 0.0274(5) Uani 1 1 d . . .
H16 H 0.6422 0.1032 0.2970 0.033 Uiso 1 1 calc R . .
C17 C 0.6399(2) 0.15685(15) 0.12242(13) 0.0238(5) Uani 1 1 d . . .
C18 C 0.5402(2) 0.10317(17) 0.12350(16) 0.0329(5) Uani 1 1 d . . .
H18 H 0.4579 0.1233 0.1387 0.039 Uiso 1 1 calc R . .
C19 C 0.5600(2) 0.02124(18) 0.10271(17) 0.0384(6) Uani 1 1 d . . .
H19 H 0.4913 -0.0147 0.1043 0.046 Uiso 1 1 calc R . .
C20 C 0.6791(2) -0.00857(17) 0.07968(15) 0.0341(6) Uani 1 1 d . . .
H20 H 0.6926 -0.0651 0.0658 0.041 Uiso 1 1 calc R . .
C21 C 0.7783(2) 0.04441(17) 0.07700(15) 0.0326(5) Uani 1 1 d . . .
H21 H 0.8604 0.0247 0.0603 0.039 Uiso 1 1 calc R . .
C22 C 0.7590(2) 0.12651(16) 0.09858(14) 0.0273(5) Uani 1 1 d . . .
H22 H 0.8280 0.1621 0.0970 0.033 Uiso 1 1 calc R . .
C23 C 1.18110(18) 0.37324(15) 0.18195(13) 0.0207(4) Uani 1 1 d . . .
C24 C 1.1757(2) 0.44813(16) 0.21402(14) 0.0260(5) Uani 1 1 d . . .
H24 H 1.1184 0.4461 0.2637 0.031 Uiso 1 1 calc R . .
C25 C 1.2531(2) 0.52533(17) 0.17409(15) 0.0311(5) Uani 1 1 d . . .
H25 H 1.2481 0.5760 0.1962 0.037 Uiso 1 1 calc R . .
C26 C 1.3377(2) 0.52858(16) 0.10198(14) 0.0283(5) Uani 1 1 d . . .
H26 H 1.3913 0.5811 0.0749 0.034 Uiso 1 1 calc R . .
C27 C 1.3437(2) 0.45495(16) 0.06960(14) 0.0268(5) Uani 1 1 d . . .
H27 H 1.4015 0.4570 0.0202 0.032 Uiso 1 1 calc R . .
C28 C 1.26567(19) 0.37821(15) 0.10907(13) 0.0235(5) Uani 1 1 d . . .
H28 H 1.2700 0.3283 0.0860 0.028 Uiso 1 1 calc R . .
C29 C 1.13303(18) 0.18180(14) 0.19419(13) 0.0209(4) Uani 1 1 d . . .
C30 C 1.1045(2) 0.18071(16) 0.11831(14) 0.0278(5) Uani 1 1 d . . .
H30 H 1.0594 0.2319 0.0867 0.033 Uiso 1 1 calc R . .
C31 C 1.1413(2) 0.10586(17) 0.08869(15) 0.0314(5) Uani 1 1 d . . .
H31 H 1.1216 0.1061 0.0370 0.038 Uiso 1 1 calc R . .
C32 C 1.2069(2) 0.03073(16) 0.13446(16) 0.0333(6) Uani 1 1 d . . .
H32 H 1.2317 -0.0208 0.1144 0.040 Uiso 1 1 calc R . .
C33 C 1.2362(2) 0.03090(17) 0.20930(16) 0.0345(6) Uani 1 1 d . . .
H33 H 1.2816 -0.0204 0.2406 0.041 Uiso 1 1 calc R . .
C34 C 1.1995(2) 0.10594(15) 0.23896(15) 0.0273(5) Uani 1 1 d . . .
H34 H 1.2200 0.1054 0.2906 0.033 Uiso 1 1 calc R . .
C35 C 0.56041(19) 0.68117(14) 0.15736(14) 0.0225(5) Uani 1 1 d . . .
C36 C 0.5065(2) 0.74799(15) 0.09469(15) 0.0289(5) Uani 1 1 d . . .
H36 H 0.5434 0.7603 0.0373 0.035 Uiso 1 1 calc R . .
C37 C 0.3999(2) 0.79663(17) 0.11510(17) 0.0355(6) Uani 1 1 d . . .
H37 H 0.3648 0.8424 0.0719 0.043 Uiso 1 1 calc R . .
C38 C 0.3450(2) 0.77868(16) 0.19794(18) 0.0362(6) Uani 1 1 d . . .
H38 H 0.2718 0.8119 0.2119 0.043 Uiso 1 1 calc R . .
C39 C 0.3964(2) 0.71238(17) 0.26076(17) 0.0348(6) Uani 1 1 d . . .
H39 H 0.3584 0.7000 0.3179 0.042 Uiso 1 1 calc R . .
C40 C 0.5031(2) 0.66384(16) 0.24076(15) 0.0300(5) Uani 1 1 d . . .
H40 H 0.5376 0.6182 0.2844 0.036 Uiso 1 1 calc R . .
C41 C 0.8268(2) 0.68562(15) 0.12125(13) 0.0241(5) Uani 1 1 d . . .
C42 C 0.8193(2) 0.75405(16) 0.16004(15) 0.0299(5) Uani 1 1 d . . .
H42 H 0.7415 0.7688 0.1884 0.036 Uiso 1 1 calc R . .
C43 C 0.9254(2) 0.80123(19) 0.15759(17) 0.0417(6) Uani 1 1 d . . .
H43 H 0.9198 0.8483 0.1840 0.050 Uiso 1 1 calc R . .
C44 C 1.0389(2) 0.7796(2) 0.11668(18) 0.0453(7) Uani 1 1 d . . .
H44 H 1.1111 0.8118 0.1151 0.054 Uiso 1 1 calc R . .
C45 C 1.0476(2) 0.71155(19) 0.07818(17) 0.0424(7) Uani 1 1 d . . .
H45 H 1.1257 0.6964 0.0505 0.051 Uiso 1 1 calc R . .
C46 C 0.9425(2) 0.66546(17) 0.07999(15) 0.0337(6) Uani 1 1 d . . .
H46 H 0.9488 0.6192 0.0527 0.040 Uiso 1 1 calc R . .
C47 C 0.8094(2) 0.42175(15) 0.48826(13) 0.0250(5) Uani 1 1 d . . .
C48 C 0.6986(2) 0.47232(19) 0.48834(16) 0.0395(6) Uani 1 1 d . . .
H48 H 0.6499 0.4768 0.4469 0.047 Uiso 1 1 calc R . .
C49 C 0.6580(3) 0.5165(2) 0.54840(17) 0.0470(7) Uani 1 1 d . . .
H49 H 0.5815 0.5501 0.5482 0.056 Uiso 1 1 calc R . .
C50 C 0.7286(3) 0.51145(18) 0.60813(16) 0.0401(6) Uani 1 1 d . . .
H50 H 0.7012 0.5420 0.6489 0.048 Uiso 1 1 calc R . .
C51 C 0.8389(3) 0.46210(19) 0.60858(16) 0.0402(6) Uani 1 1 d . . .
H51 H 0.8873 0.4581 0.6501 0.048 Uiso 1 1 calc R . .
C52 C 0.8795(2) 0.41813(18) 0.54862(15) 0.0325(5) Uani 1 1 d . . .
H52 H 0.9564 0.3850 0.5489 0.039 Uiso 1 1 calc R . .
C53 C 0.8099(2) 0.24110(16) 0.46913(14) 0.0261(5) Uani 1 1 d . . .
C54 C 0.7002(2) 0.22355(18) 0.52728(16) 0.0378(6) Uani 1 1 d . . .
H54 H 0.6519 0.2749 0.5374 0.045 Uiso 1 1 calc R . .
C55 C 0.6608(3) 0.1319(2) 0.57060(18) 0.0490(7) Uani 1 1 d . . .
H55 H 0.5857 0.1208 0.6103 0.059 Uiso 1 1 calc R . .
C56 C 0.7295(3) 0.05690(19) 0.55664(18) 0.0458(7) Uani 1 1 d . . .
H56 H 0.7025 -0.0059 0.5869 0.055 Uiso 1 1 calc R . .
C57 C 0.8371(3) 0.07318(19) 0.4989(2) 0.0528(8) Uani 1 1 d . . .
H57 H 0.8841 0.0214 0.4884 0.063 Uiso 1 1 calc R . .
C58 C 0.8784(3) 0.16503(18) 0.45537(17) 0.0425(6) Uani 1 1 d . . .
H58 H 0.9539 0.1755 0.4161 0.051 Uiso 1 1 calc R . .
P1 P 0.60047(5) 0.26636(4) 0.14814(3) 0.02135(13) Uani 1 1 d . . .
P2 P 1.07787(5) 0.27360(4) 0.24221(3) 0.01992(13) Uani 1 1 d . . .
P3 P 0.69555(5) 0.61605(4) 0.12236(3) 0.02318(13) Uani 1 1 d . . .
P4 P 0.87371(5) 0.36028(4) 0.41229(3) 0.02211(13) Uani 1 1 d . . .
Fe1 Fe 0.78557(3) 0.389050(19) 0.219506(17) 0.01699(9) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C59A C65A 1.544(5) . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C59B C65B 1.551(6) . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9500 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C1 C2 1.431(3) . ?
C1 C5 1.437(3) . ?
C1 P1 1.822(2) . ?
C1 Fe1 2.053(2) . ?
C2 C3 1.431(3) . ?
C2 Fe1 2.035(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.433(3) . ?
C3 P2 1.821(2) . ?
C3 Fe1 2.072(2) . ?
C4 C5 1.415(3) . ?
C4 Fe1 2.067(2) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.048(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.429(3) . ?
C6 C7 1.433(3) . ?
C6 P3 1.823(2) . ?
C6 Fe1 2.065(2) . ?
C7 C8 1.422(3) . ?
C7 Fe1 2.043(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(3) . ?
C8 Fe1 2.052(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.434(3) . ?
C9 P4 1.814(2) . ?
C9 Fe1 2.064(2) . ?
C10 Fe1 2.053(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.401(3) . ?
C11 P1 1.838(2) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(3) . ?
C17 C18 1.399(3) . ?
C17 P1 1.842(2) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.391(3) . ?
C23 C24 1.399(3) . ?
C23 P2 1.833(2) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.390(3) . ?
C29 C30 1.398(3) . ?
C29 P2 1.840(2) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.392(3) . ?
C35 C36 1.397(3) . ?
C35 P3 1.835(2) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 C46 1.398(3) . ?
C41 P3 1.834(2) . ?
C42 C43 1.393(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.386(3) . ?
C47 C48 1.390(3) . ?
C47 P4 1.844(2) . ?
C48 C49 1.390(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.385(3) . ?
C53 C54 1.389(3) . ?
C53 P4 1.845(2) . ?
C54 C55 1.385(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
 
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
C60A C59A C64A 120.0 . . ?
C60A C59A C65A 119.4(4) . . ?
C64A C59A C65A 120.6(4) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B C65B 123.3(4) . . ?
C64B C59B C65B 116.7(4) . . ?
C59B C60B C61B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C59B C65B H65D 109.5 . . ?
C59B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C59B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C2 C1 C5 106.85(18) . . ?
C2 C1 P1 130.69(16) . . ?
C5 C1 P1 122.46(15) . . ?
C2 C1 Fe1 68.82(11) . . ?
C5 C1 Fe1 69.32(11) . . ?
P1 C1 Fe1 126.57(11) . . ?
C3 C2 C1 108.76(18) . . ?
C3 C2 Fe1 71.02(11) . . ?
C1 C2 Fe1 70.19(11) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 124.8 . . ?
C2 C3 C4 107.29(17) . . ?
C2 C3 P2 123.11(15) . . ?
C4 C3 P2 129.23(16) . . ?
C2 C3 Fe1 68.21(11) . . ?
C4 C3 Fe1 69.57(11) . . ?
P2 C3 Fe1 132.62(11) . . ?
C5 C4 C3 108.34(18) . . ?
C5 C4 Fe1 69.17(11) . . ?
C3 C4 Fe1 69.94(11) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.73(18) . . ?
C4 C5 Fe1 70.62(11) . . ?
C1 C5 Fe1 69.67(11) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 107.02(18) . . ?
C10 C6 P3 128.50(16) . . ?
C7 C6 P3 124.32(16) . . ?
C10 C6 Fe1 69.25(11) . . ?
C7 C6 Fe1 68.77(11) . . ?
P3 C6 Fe1 123.47(11) . . ?
C8 C7 C6 108.57(19) . . ?
C8 C7 Fe1 70.02(12) . . ?
C6 C7 Fe1 70.42(11) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe1 C7 H7 125.4 . . ?
C7 C8 C9 108.42(18) . . ?
C7 C8 Fe1 69.34(12) . . ?
C9 C8 Fe1 70.09(11) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 106.98(18) . . ?
C8 C9 P4 131.09(16) . . ?
C10 C9 P4 121.88(16) . . ?
C8 C9 Fe1 69.18(11) . . ?
C10 C9 Fe1 69.21(11) . . ?
P4 C9 Fe1 128.62(11) . . ?
C6 C10 C9 109.00(18) . . ?
C6 C10 Fe1 70.14(11) . . ?
C9 C10 Fe1 70.04(11) . . ?
C6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 P1 118.05(17) . . ?
C16 C11 P1 123.50(17) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.2(2) . . ?
C22 C17 P1 125.29(17) . . ?
C18 C17 P1 116.38(17) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.7(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C28 C23 C24 118.4(2) . . ?
C28 C23 P2 124.99(16) . . ?
C24 C23 P2 116.63(16) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C34 C29 C30 118.2(2) . . ?
C34 C29 P2 117.89(17) . . ?
C30 C29 P2 123.72(16) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C40 C35 C36 118.1(2) . . ?
C40 C35 P3 124.81(17) . . ?
C36 C35 P3 116.86(17) . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C42 C41 C46 118.6(2) . . ?
C42 C41 P3 124.64(17) . . ?
C46 C41 P3 116.75(18) . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.2(2) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C52 C47 C48 118.2(2) . . ?
C52 C47 P4 116.67(17) . . ?
C48 C47 P4 125.11(18) . . ?
C47 C48 C49 120.8(2) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.2(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 121.0(2) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C58 C53 C54 118.6(2) . . ?
C58 C53 P4 117.72(18) . . ?
C54 C53 P4 123.66(18) . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 120.3(3) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C1 P1 C11 102.14(9) . . ?
C1 P1 C17 101.41(9) . . ?
C11 P1 C17 100.15(10) . . ?
C3 P2 C23 99.71(9) . . ?
C3 P2 C29 97.93(9) . . ?
C23 P2 C29 103.79(9) . . ?
C6 P3 C41 98.95(10) . . ?
C6 P3 C35 101.45(10) . . ?
C41 P3 C35 103.27(10) . . ?
C9 P4 C47 100.07(10) . . ?
C9 P4 C53 102.65(10) . . ?
C47 P4 C53 100.57(10) . . ?
C2 Fe1 C7 130.14(8) . . ?
C2 Fe1 C5 68.68(8) . . ?
C7 Fe1 C5 113.19(8) . . ?
C2 Fe1 C8 108.68(8) . . ?
C7 Fe1 C8 40.63(8) . . ?
C5 Fe1 C8 145.42(8) . . ?
C2 Fe1 C1 40.99(8) . . ?
C7 Fe1 C1 105.81(8) . . ?
C5 Fe1 C1 41.02(8) . . ?
C8 Fe1 C1 113.75(8) . . ?
C2 Fe1 C10 149.65(8) . . ?
C7 Fe1 C10 68.34(8) . . ?
C5 Fe1 C10 131.59(8) . . ?
C8 Fe1 C10 68.28(8) . . ?
C1 Fe1 C10 169.14(8) . . ?
C2 Fe1 C9 116.80(8) . . ?
C7 Fe1 C9 68.63(8) . . ?
C5 Fe1 C9 171.77(8) . . ?
C8 Fe1 C9 40.73(8) . . ?
C1 Fe1 C9 147.10(8) . . ?
C10 Fe1 C9 40.76(8) . . ?
C2 Fe1 C6 168.76(8) . . ?
C7 Fe1 C6 40.81(8) . . ?
C5 Fe1 C6 107.05(8) . . ?
C8 Fe1 C6 68.52(8) . . ?
C1 Fe1 C6 129.13(8) . . ?
C10 Fe1 C6 40.61(8) . . ?
C9 Fe1 C6 68.73(8) . . ?
C2 Fe1 C4 68.42(8) . . ?
C7 Fe1 C4 145.93(8) . . ?
C5 Fe1 C4 40.21(8) . . ?
C8 Fe1 C4 173.19(8) . . ?
C1 Fe1 C4 68.46(8) . . ?
C10 Fe1 C4 110.86(8) . . ?
C9 Fe1 C4 134.31(8) . . ?
C6 Fe1 C4 115.56(8) . . ?
C2 Fe1 C3 40.77(8) . . ?
C7 Fe1 C3 170.53(8) . . ?
C5 Fe1 C3 68.15(8) . . ?
C8 Fe1 C3 133.41(8) . . ?
C1 Fe1 C3 68.67(8) . . ?
C10 Fe1 C3 118.35(8) . . ?
C9 Fe1 C3 111.49(8) . . ?
C6 Fe1 C3 148.59(8) . . ?
C4 Fe1 C3 40.50(8) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    0.642
_refine_diff_density_min   -0.471
_refine_diff_density_rms    0.052
