 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C73 H61 As3 B F3 Fe N4'
_chemical_formula_weight          1342.68
 
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'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 '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'
 'As'  'As'   0.0499   2.0058
 '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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
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                    15.6500(3)
_cell_length_b                    14.7771(4)
_cell_length_c                    27.3245(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.417(2)
_cell_angle_gamma                 90.00
_cell_volume                      6171.3(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     22891
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2736
_exptl_absorpt_coefficient_mu     1.897
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7512
_exptl_absorpt_correction_T_max   0.9813
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             21103
_diffrn_reflns_av_R_equivalents   0.0460
_diffrn_reflns_av_sigmaI/netI     0.0976
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          27.48
_reflns_number_total              13882
_reflns_number_gt                 9497
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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)+(0.1507P)²+13.2245P] 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          13882
_refine_ls_number_parameters      746
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1309
_refine_ls_R_factor_gt            0.0894
_refine_ls_wR_factor_ref          0.2826
_refine_ls_wR_factor_gt           0.2464
_refine_ls_goodness_of_fit_ref    1.128
_refine_ls_restrained_S_all       1.128
_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
C1 C 0.0874(7) 0.1850(7) 0.0572(4) 0.053(2) Uiso 1 1 d . . .
H1 H 0.0954 0.2077 0.0904 0.063 Uiso 1 1 calc R . .
C2 C 0.0785(8) 0.0911(9) 0.0432(4) 0.067(3) Uiso 1 1 d . . .
H2 H 0.0792 0.0378 0.0628 0.080 Uiso 1 1 calc R . .
C3 C 0.0671(7) 0.1049(8) -0.0158(4) 0.053(2) Uiso 1 1 d . . .
H3 H 0.0580 0.0605 -0.0416 0.064 Uiso 1 1 calc R . .
C4 C 0.0732(7) 0.1886(8) -0.0196(4) 0.061(3) Uiso 1 1 d . . .
H4 H 0.0705 0.2176 -0.0510 0.073 Uiso 1 1 calc R . .
C5 C 0.0829(8) 0.2310(10) 0.0196(5) 0.073(3) Uiso 1 1 d . . .
H5 H 0.0867 0.2951 0.0207 0.088 Uiso 1 1 calc R . .
C6 C 0.2264(4) -0.0792(4) 0.0802(2) 0.0164(13) Uani 1 1 d . . .
C7 C 0.2212(5) -0.0854(5) 0.1300(3) 0.0271(16) Uani 1 1 d . . .
H7 H 0.2479 -0.0400 0.1529 0.032 Uiso 1 1 calc R . .
C8 C 0.1779(5) -0.1563(6) 0.1472(3) 0.0337(18) Uani 1 1 d . . .
H8 H 0.1741 -0.1591 0.1815 0.040 Uiso 1 1 calc R . .
C9 C 0.1401(5) -0.2230(6) 0.1142(3) 0.0337(18) Uani 1 1 d . . .
H9 H 0.1103 -0.2719 0.1257 0.040 Uiso 1 1 calc R . .
C10 C 0.1453(5) -0.2189(5) 0.0648(3) 0.0306(17) Uani 1 1 d . . .
H10 H 0.1208 -0.2657 0.0423 0.037 Uiso 1 1 calc R . .
C11 C 0.1865(5) -0.1462(5) 0.0480(2) 0.0241(15) Uani 1 1 d . . .
C12 C 0.3370(4) -0.0147(4) 0.0073(2) 0.0136(12) Uani 1 1 d . . .
C13 C 0.3865(4) -0.0936(4) 0.0126(2) 0.0172(13) Uani 1 1 d . . .
H13 H 0.3902 -0.1305 0.0415 0.021 Uiso 1 1 calc R . .
C14 C 0.4301(4) -0.1179(4) -0.0241(2) 0.0179(13) Uani 1 1 d . . .
H14 H 0.4640 -0.1718 -0.0208 0.021 Uiso 1 1 calc R . .
C15 C 0.4241(4) -0.0624(5) -0.0668(2) 0.0191(14) Uani 1 1 d . . .
H15 H 0.4531 -0.0799 -0.0924 0.023 Uiso 1 1 calc R . .
C16 C 0.3771(4) 0.0163(5) -0.0715(2) 0.0186(13) Uani 1 1 d . . .
H16 H 0.3752 0.0544 -0.0998 0.022 Uiso 1 1 calc R . .
C17 C 0.3315(4) 0.0407(4) -0.0343(2) 0.0151(12) Uani 1 1 d . . .
C18 C 0.2081(4) 0.1742(5) -0.1024(2) 0.0205(14) Uani 1 1 d . . .
C19 C 0.1656(6) 0.1096(5) -0.1341(3) 0.0325(18) Uani 1 1 d . . .
C20 C 0.1142(6) 0.1286(6) -0.1807(3) 0.037(2) Uani 1 1 d . . .
H20 H 0.0839 0.0816 -0.2011 0.044 Uiso 1 1 calc R . .
C21 C 0.1078(5) 0.2178(6) -0.1972(3) 0.0355(19) Uani 1 1 d . . .
H21 H 0.0740 0.2326 -0.2294 0.043 Uiso 1 1 calc R . .
C22 C 0.1511(6) 0.2845(6) -0.1663(3) 0.039(2) Uani 1 1 d . . .
H22 H 0.1476 0.3454 -0.1776 0.047 Uiso 1 1 calc R . .
C23 C 0.1989(6) 0.2642(5) -0.1199(3) 0.0344(18) Uani 1 1 d . . .
H23 H 0.2267 0.3116 -0.0989 0.041 Uiso 1 1 calc R . .
C24 C 0.3527(4) 0.2404(4) -0.0187(2) 0.0129(12) Uani 1 1 d . . .
C25 C 0.4082(4) 0.2687(4) -0.0501(2) 0.0168(13) Uani 1 1 d . . .
H25 H 0.4019 0.2435 -0.0826 0.020 Uiso 1 1 calc R . .
C26 C 0.4712(4) 0.3325(5) -0.0336(2) 0.0192(13) Uani 1 1 d . . .
H26 H 0.5075 0.3522 -0.0553 0.023 Uiso 1 1 calc R . .
C27 C 0.4829(4) 0.3690(4) 0.0141(3) 0.0204(14) Uani 1 1 d . . .
H27 H 0.5279 0.4121 0.0254 0.024 Uiso 1 1 calc R . .
C28 C 0.4280(4) 0.3417(4) 0.0455(2) 0.0156(12) Uani 1 1 d . . .
H28 H 0.4352 0.3672 0.0780 0.019 Uiso 1 1 calc R . .
C29 C 0.3637(4) 0.2783(4) 0.0296(2) 0.0118(11) Uani 1 1 d . . .
C30 C 0.2575(4) 0.3290(4) 0.1050(2) 0.0173(13) Uani 1 1 d . . .
C31 C 0.2360(5) 0.4098(5) 0.0800(3) 0.0246(15) Uani 1 1 d . . .
H31 H 0.2465 0.4173 0.0472 0.030 Uiso 1 1 calc R . .
C32 C 0.1987(5) 0.4814(5) 0.1023(3) 0.0283(16) Uani 1 1 d . . .
H32 H 0.1832 0.5365 0.0847 0.034 Uiso 1 1 calc R . .
C33 C 0.1852(5) 0.4696(5) 0.1505(3) 0.0293(17) Uani 1 1 d . . .
H33 H 0.1613 0.5178 0.1662 0.035 Uiso 1 1 calc R . .
C34 C 0.2057(5) 0.3896(6) 0.1758(3) 0.0303(17) Uani 1 1 d . . .
H34 H 0.1951 0.3819 0.2086 0.036 Uiso 1 1 calc R . .
C35 C 0.2423(5) 0.3198(5) 0.1527(2) 0.0235(15) Uani 1 1 d . . .
C36 C 0.3703(4) 0.1594(4) 0.1170(2) 0.0146(12) Uani 1 1 d . . .
C37 C 0.4347(4) 0.1970(5) 0.1536(2) 0.0211(14) Uani 1 1 d . . .
H37 H 0.4395 0.2608 0.1575 0.025 Uiso 1 1 calc R . .
C38 C 0.4934(4) 0.1392(5) 0.1850(2) 0.0212(14) Uani 1 1 d . . .
H38 H 0.5381 0.1640 0.2106 0.025 Uiso 1 1 calc R . .
C39 C 0.4865(4) 0.0465(5) 0.1790(2) 0.0223(14) Uani 1 1 d . . .
H39 H 0.5265 0.0082 0.2006 0.027 Uiso 1 1 calc R . .
C40 C 0.4218(4) 0.0085(5) 0.1417(2) 0.0211(14) Uani 1 1 d . . .
H40 H 0.4179 -0.0552 0.1374 0.025 Uiso 1 1 calc R . .
C41 C 0.3621(4) 0.0661(4) 0.1104(2) 0.0143(12) Uani 1 1 d . . .
C66 C 0.3370(6) 0.6591(5) 0.1834(3) 0.0336(18) Uani 1 1 d . . .
H66A H 0.3811 0.6303 0.2098 0.050 Uiso 1 1 calc R . .
H66B H 0.3008 0.6124 0.1636 0.050 Uiso 1 1 calc R . .
H66C H 0.3000 0.6988 0.1988 0.050 Uiso 1 1 calc R . .
C67 C 0.3802(6) 0.7120(6) 0.1512(3) 0.0363(19) Uani 1 1 d . . .
C68 C 0.6355(7) 0.6909(6) 0.2062(4) 0.048(2) Uani 1 1 d . . .
H68A H 0.6936 0.6630 0.2114 0.073 Uiso 1 1 calc R . .
H68B H 0.5971 0.6636 0.1768 0.073 Uiso 1 1 calc R . .
H68C H 0.6108 0.6808 0.2358 0.073 Uiso 1 1 calc R . .
C69 C 0.6430(5) 0.7896(7) 0.1979(3) 0.0354(19) Uani 1 1 d . . .
C70 C 0.9003(6) 0.1669(7) 0.1195(3) 0.040(2) Uani 1 1 d . . .
H70A H 0.8743 0.1936 0.0869 0.060 Uiso 1 1 calc R . .
H70B H 0.8554 0.1601 0.1392 0.060 Uiso 1 1 calc R . .
H70C H 0.9247 0.1074 0.1145 0.060 Uiso 1 1 calc R . .
C71 C 0.9687(5) 0.2247(5) 0.1457(3) 0.0269(16) Uani 1 1 d . . .
C72 C 0.9469(6) 0.4260(6) 0.0648(3) 0.0374(19) Uani 1 1 d . . .
H72A H 0.9548 0.3935 0.0348 0.056 Uiso 1 1 calc R . .
H72B H 0.8853 0.4230 0.0670 0.056 Uiso 1 1 calc R . .
H72C H 0.9833 0.3981 0.0946 0.056 Uiso 1 1 calc R . .
C73 C 0.9722(6) 0.5192(6) 0.0617(3) 0.0381(19) Uani 1 1 d . . .
Fe1 Fe 0.18781(6) 0.14251(6) 0.02499(3) 0.0141(2) Uani 1 1 d . . .
As1 As 0.27237(5) 0.02579(5) 0.05565(3) 0.0244(2) Uani 1 1 d . . .
As2 As 0.26382(5) 0.14928(5) -0.03536(2) 0.0220(2) Uani 1 1 d . . .
As3 As 0.28946(5) 0.23022(6) 0.07009(3) 0.0318(2) Uani 1 1 d . . .
F1 F 0.1778(4) -0.1387(4) -0.0001(2) 0.0555(15) Uani 1 1 d . . .
F2 F 0.1583(5) 0.0307(5) -0.1169(3) 0.077(2) Uani 1 1 d . . .
F3 F 0.2516(5) 0.2440(6) 0.1769(3) 0.089(2) Uani 1 1 d . . .
N1 N 0.4159(6) 0.7546(6) 0.1269(3) 0.053(2) Uani 1 1 d . . .
N2 N 0.6488(6) 0.8643(5) 0.1924(3) 0.047(2) Uani 1 1 d . . .
N3 N 1.0226(5) 0.2690(5) 0.1661(3) 0.0417(18) Uani 1 1 d . . .
N4 N 0.9935(7) 0.5918(6) 0.0584(4) 0.070(3) Uani 1 1 d . . .
C42 C 0.2448(4) 0.7744(4) 0.3070(2) 0.0134(12) Uani 1 1 d . . .
C43 C 0.2997(4) 0.6990(5) 0.3241(2) 0.0187(13) Uani 1 1 d . . .
H43 H 0.3532 0.7094 0.3474 0.022 Uiso 1 1 calc R . .
C44 C 0.2794(5) 0.6127(4) 0.3086(2) 0.0196(14) Uani 1 1 d . . .
H44 H 0.3178 0.5648 0.3219 0.024 Uiso 1 1 calc R . .
C45 C 0.2025(5) 0.5935(5) 0.2732(2) 0.0226(14) Uani 1 1 d . . .
H45 H 0.1889 0.5333 0.2621 0.027 Uiso 1 1 calc R . .
C46 C 0.1474(4) 0.6634(5) 0.2549(2) 0.0190(14) Uani 1 1 d . . .
H46 H 0.0951 0.6516 0.2308 0.023 Uiso 1 1 calc R . .
C47 C 0.1677(4) 0.7524(5) 0.2715(2) 0.0171(13) Uani 1 1 d . . .
H47 H 0.1281 0.7996 0.2584 0.021 Uiso 1 1 calc R . .
C48 C 0.2758(4) 0.8906(4) 0.3869(2) 0.0150(12) Uani 1 1 d . . .
C49 C 0.2761(4) 0.9785(5) 0.4064(2) 0.0206(14) Uani 1 1 d . . .
H49 H 0.2698 1.0283 0.3840 0.025 Uiso 1 1 calc R . .
C50 C 0.2853(5) 0.9956(5) 0.4576(2) 0.0218(14) Uani 1 1 d . . .
H50 H 0.2863 1.0560 0.4695 0.026 Uiso 1 1 calc R . .
C51 C 0.2930(4) 0.9232(5) 0.4911(2) 0.0220(14) Uani 1 1 d . . .
H51 H 0.2990 0.9341 0.5260 0.026 Uiso 1 1 calc R . .
C52 C 0.2917(5) 0.8366(5) 0.4733(2) 0.0207(14) Uani 1 1 d . . .
H52 H 0.2964 0.7868 0.4958 0.025 Uiso 1 1 calc R . .
C53 C 0.2833(4) 0.8214(5) 0.4215(2) 0.0203(14) Uani 1 1 d . . .
H53 H 0.2829 0.7607 0.4099 0.024 Uiso 1 1 calc R . .
C54 C 0.3704(4) 0.8994(4) 0.3160(2) 0.0172(13) Uani 1 1 d . . .
C55 C 0.4340(5) 0.9495(5) 0.3470(2) 0.0221(14) Uani 1 1 d . . .
H55 H 0.4215 0.9736 0.3769 0.026 Uiso 1 1 calc R . .
C56 C 0.5167(4) 0.9668(5) 0.3365(3) 0.0241(15) Uani 1 1 d . . .
H56 H 0.5577 1.0035 0.3585 0.029 Uiso 1 1 calc R . .
C57 C 0.5381(5) 0.9298(5) 0.2938(3) 0.0262(16) Uani 1 1 d . . .
H57 H 0.5946 0.9382 0.2871 0.031 Uiso 1 1 calc R . .
C58 C 0.4755(5) 0.8808(5) 0.2617(3) 0.0236(15) Uani 1 1 d . . .
H58 H 0.4883 0.8574 0.2317 0.028 Uiso 1 1 calc R . .
C59 C 0.3935(4) 0.8647(5) 0.2721(2) 0.0193(14) Uani 1 1 d . . .
H59 H 0.3521 0.8296 0.2493 0.023 Uiso 1 1 calc R . .
C60 C 0.2004(4) 0.9476(4) 0.2951(2) 0.0145(12) Uani 1 1 d . . .
C61 C 0.2135(5) 1.0040(5) 0.2560(2) 0.0213(14) Uani 1 1 d . . .
H61 H 0.2700 1.0051 0.2485 0.026 Uiso 1 1 calc R . .
C62 C 0.1485(5) 1.0583(5) 0.2277(2) 0.0244(15) Uani 1 1 d . . .
H62 H 0.1606 1.0955 0.2016 0.029 Uiso 1 1 calc R . .
C63 C 0.0650(5) 1.0572(5) 0.2383(3) 0.0265(16) Uani 1 1 d . . .
H63 H 0.0196 1.0933 0.2192 0.032 Uiso 1 1 calc R . .
C64 C 0.0486(5) 1.0035(5) 0.2767(3) 0.0258(15) Uani 1 1 d . . .
H64 H -0.0081 1.0025 0.2841 0.031 Uiso 1 1 calc R . .
C65 C 0.1148(4) 0.9516(5) 0.3042(2) 0.0204(14) Uani 1 1 d . . .
H65 H 0.1023 0.9164 0.3309 0.025 Uiso 1 1 calc R . .
B1 B 0.2721(5) 0.8770(5) 0.3259(2) 0.0126(13) 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
C1 C5 1.222(16) . ?
C1 C2 1.439(16) . ?
C1 Fe1 2.058(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.598(15) . ?
C2 Fe1 2.029(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.246(15) . ?
C3 Fe1 2.053(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.221(16) . ?
C4 Fe1 2.056(12) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.079(13) . ?
C5 H5 0.9500 . ?
C6 C11 1.381(9) . ?
C6 C7 1.384(9) . ?
C6 As1 1.893(6) . ?
C7 C8 1.385(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9500 . ?
C11 F1 1.296(8) . ?
C12 C17 1.389(9) . ?
C12 C13 1.390(9) . ?
C12 As1 1.923(6) . ?
C13 C14 1.379(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(9) . ?
C16 H16 0.9500 . ?
C17 As2 1.919(6) . ?
C18 C19 1.363(10) . ?
C18 C23 1.410(11) . ?
C18 As2 1.887(6) . ?
C19 F2 1.271(10) . ?
C19 C20 1.381(11) . ?
C20 C21 1.389(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.409(8) . ?
C24 C29 1.410(8) . ?
C24 As2 1.919(6) . ?
C25 C26 1.368(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(9) . ?
C28 H28 0.9500 . ?
C29 As3 1.905(6) . ?
C30 C31 1.381(10) . ?
C30 C35 1.381(9) . ?
C30 As3 1.869(6) . ?
C31 C32 1.408(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(11) . ?
C34 H34 0.9500 . ?
C35 F3 1.294(10) . ?
C36 C37 1.375(9) . ?
C36 C41 1.393(9) . ?
C36 As3 1.909(6) . ?
C37 C38 1.404(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.409(9) . ?
C40 H40 0.9500 . ?
C41 As1 1.913(6) . ?
C66 C67 1.450(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N1 1.144(11) . ?
C68 C69 1.484(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N2 1.120(11) . ?
C70 C71 1.434(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N3 1.118(11) . ?
C72 C73 1.440(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N4 1.133(12) . ?
Fe1 As3 2.2104(12) . ?
Fe1 As1 2.2250(12) . ?
Fe1 As2 2.2334(11) . ?
C42 C47 1.414(8) . ?
C42 C43 1.424(9) . ?
C42 B1 1.629(9) . ?
C43 C44 1.359(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.381(9) . ?
C48 C49 1.403(9) . ?
C48 B1 1.667(8) . ?
C49 C50 1.398(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.412(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.376(9) . ?
C54 C59 1.421(9) . ?
C54 B1 1.651(9) . ?
C55 C56 1.406(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(10) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.403(9) . ?
C60 C65 1.416(9) . ?
C60 B1 1.628(9) . ?
C61 C62 1.394(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.398(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(10) . ?
C64 H64 0.9500 . ?
C65 H65 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
C5 C1 C2 109.1(11) . . ?
C5 C1 Fe1 73.7(8) . . ?
C2 C1 Fe1 68.3(6) . . ?
C5 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
Fe1 C1 H1 124.1 . . ?
C1 C2 C3 97.3(9) . . ?
C1 C2 Fe1 70.5(7) . . ?
C3 C2 Fe1 67.7(6) . . ?
C1 C2 H2 131.3 . . ?
C3 C2 H2 131.3 . . ?
Fe1 C2 H2 122.7 . . ?
C4 C3 C2 102.5(10) . . ?
C4 C3 Fe1 72.5(7) . . ?
C2 C3 Fe1 66.2(6) . . ?
C4 C3 H3 128.7 . . ?
C2 C3 H3 128.7 . . ?
Fe1 C3 H3 124.3 . . ?
C5 C4 C3 115.7(12) . . ?
C5 C4 Fe1 73.9(8) . . ?
C3 C4 Fe1 72.2(7) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.2 . . ?
Fe1 C4 H4 123.2 . . ?
C1 C5 C4 115.3(14) . . ?
C1 C5 Fe1 71.9(8) . . ?
C4 C5 Fe1 71.8(8) . . ?
C1 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
Fe1 C5 H5 125.6 . . ?
C11 C6 C7 117.7(6) . . ?
C11 C6 As1 121.1(5) . . ?
C7 C6 As1 120.6(5) . . ?
C6 C7 C8 121.4(7) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.6(7) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
F1 C11 C10 116.7(7) . . ?
F1 C11 C6 121.3(6) . . ?
C10 C11 C6 121.6(6) . . ?
C17 C12 C13 121.0(5) . . ?
C17 C12 As1 115.5(5) . . ?
C13 C12 As1 123.5(4) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 119.2(6) . . ?
C12 C17 As2 116.2(5) . . ?
C16 C17 As2 124.5(5) . . ?
C19 C18 C23 116.3(6) . . ?
C19 C18 As2 122.7(6) . . ?
C23 C18 As2 120.4(5) . . ?
F2 C19 C18 118.5(7) . . ?
F2 C19 C20 116.5(7) . . ?
C18 C19 C20 123.5(8) . . ?
C19 C20 C21 118.6(7) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121.4(7) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 C29 119.0(6) . . ?
C25 C24 As2 125.0(5) . . ?
C29 C24 As2 115.9(4) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 119.9(5) . . ?
C28 C29 As3 124.6(4) . . ?
C24 C29 As3 115.4(4) . . ?
C31 C30 C35 118.6(6) . . ?
C31 C30 As3 119.1(5) . . ?
C35 C30 As3 121.5(5) . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.5(7) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 121.4(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.7(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
F3 C35 C30 123.1(7) . . ?
F3 C35 C34 114.8(7) . . ?
C30 C35 C34 121.7(6) . . ?
C37 C36 C41 121.9(6) . . ?
C37 C36 As3 122.9(5) . . ?
C41 C36 As3 115.2(4) . . ?
C36 C37 C38 118.6(6) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.9(6) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 119.0(6) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C36 C41 C40 119.2(6) . . ?
C36 C41 As1 116.2(4) . . ?
C40 C41 As1 124.5(5) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 C66 178.1(10) . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 C68 178.8(9) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C70 179.2(9) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 C72 178.2(11) . . ?
C2 Fe1 C3 46.1(4) . . ?
C2 Fe1 C4 66.2(5) . . ?
C3 Fe1 C4 35.3(4) . . ?
C2 Fe1 C1 41.2(5) . . ?
C3 Fe1 C1 67.5(4) . . ?
C4 Fe1 C1 60.2(4) . . ?
C2 Fe1 C5 63.8(5) . . ?
C3 Fe1 C5 60.7(5) . . ?
C4 Fe1 C5 34.3(4) . . ?
C1 Fe1 C5 34.4(4) . . ?
C2 Fe1 As3 128.8(3) . . ?
C3 Fe1 As3 158.3(3) . . ?
C4 Fe1 As3 124.6(3) . . ?
C1 Fe1 As3 96.1(3) . . ?
C5 Fe1 As3 97.7(4) . . ?
C2 Fe1 As1 94.7(4) . . ?
C3 Fe1 As1 113.5(3) . . ?
C4 Fe1 As1 148.5(3) . . ?
C1 Fe1 As1 121.5(3) . . ?
C5 Fe1 As1 155.6(4) . . ?
As3 Fe1 As1 86.92(4) . . ?
C2 Fe1 As2 144.0(3) . . ?
C3 Fe1 As2 100.6(3) . . ?
C4 Fe1 As2 94.7(3) . . ?
C1 Fe1 As2 151.5(3) . . ?
C5 Fe1 As2 117.2(4) . . ?
As3 Fe1 As2 87.23(4) . . ?
As1 Fe1 As2 86.83(4) . . ?
C6 As1 C41 104.4(3) . . ?
C6 As1 C12 106.5(3) . . ?
C41 As1 C12 103.2(2) . . ?
C6 As1 Fe1 121.9(2) . . ?
C41 As1 Fe1 109.27(19) . . ?
C12 As1 Fe1 109.90(19) . . ?
C18 As2 C17 108.4(3) . . ?
C18 As2 C24 104.7(3) . . ?
C17 As2 C24 102.4(3) . . ?
C18 As2 Fe1 121.1(2) . . ?
C17 As2 Fe1 109.36(19) . . ?
C24 As2 Fe1 109.26(17) . . ?
C30 As3 C29 105.5(3) . . ?
C30 As3 C36 107.3(3) . . ?
C29 As3 C36 101.3(3) . . ?
C30 As3 Fe1 120.2(2) . . ?
C29 As3 Fe1 110.54(18) . . ?
C36 As3 Fe1 110.3(2) . . ?
C47 C42 C43 114.2(6) . . ?
C47 C42 B1 124.0(6) . . ?
C43 C42 B1 121.8(5) . . ?
C44 C43 C42 123.2(6) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C43 C44 C45 120.9(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 118.7(6) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C47 120.4(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 122.5(6) . . ?
C46 C47 H47 118.8 . . ?
C42 C47 H47 118.8 . . ?
C53 C48 C49 115.6(6) . . ?
C53 C48 B1 125.1(6) . . ?
C49 C48 B1 119.2(5) . . ?
C50 C49 C48 122.6(6) . . ?
C50 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C51 C50 C49 119.6(6) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 119.4(6) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 119.8(6) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C48 C53 C52 123.0(6) . . ?
C48 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C55 C54 C59 115.5(6) . . ?
C55 C54 B1 125.7(6) . . ?
C59 C54 B1 118.8(6) . . ?
C54 C55 C56 123.4(6) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C57 C56 C55 119.7(7) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 118.3(6) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C57 C58 C59 121.5(6) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C54 121.6(6) . . ?
C58 C59 H59 119.2 . . ?
C54 C59 H59 119.2 . . ?
C61 C60 C65 114.1(6) . . ?
C61 C60 B1 125.2(6) . . ?
C65 C60 B1 120.6(5) . . ?
C62 C61 C60 123.8(7) . . ?
C62 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
C61 C62 C63 118.8(7) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C64 C63 C62 119.9(6) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 119.6(7) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C60 123.9(6) . . ?
C64 C65 H65 118.1 . . ?
C60 C65 H65 118.1 . . ?
C60 B1 C42 109.1(5) . . ?
C60 B1 C54 110.5(5) . . ?
C42 B1 C54 108.9(5) . . ?
C60 B1 C48 108.2(5) . . ?
C42 B1 C48 112.3(5) . . ?
C54 B1 C48 107.8(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.981
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.981
_refine_diff_density_max    3.210
_refine_diff_density_min   -2.024
_refine_diff_density_rms    0.182
