 
data_2007src0806
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr Simon Aldridge
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C29 H31 B Fe N, C16 H36 N, C D Cl3'
_chemical_formula_sum
 'C46 H67 B Cl3 D Fe N2'
_chemical_formula_weight          823.08
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0030   0.0020
 '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'
 'D'  'D'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0010   0.0010
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0060   0.0030
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3460   0.8440
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1480   0.1590
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'P 2(1)/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                    11.9359(3)
_cell_length_b                    17.2845(5)
_cell_length_c                    21.4406(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.581(2)
_cell_angle_gamma                 90.00
_cell_volume                      4418.8(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     37147
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.09
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.237
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1760
_exptl_absorpt_coefficient_mu     0.556
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.9517
_exptl_absorpt_correction_T_max   0.9890
_exptl_absorpt_process_details    'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details
;
 SADABS was used to perform the Absorption correction
Parameter refinement on 26414 reflections reduced R(int) from 0.1725 to 0.0665
Ratio of minimum to maximum apparent transmission: 0.855616
The given Tmin and Tmax were generated using the SHELX SIZE command.
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans'
_diffrn_detector_area_resol_mean  '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             34919
_diffrn_reflns_av_R_equivalents   0.0846
_diffrn_reflns_av_sigmaI/netI     0.0880
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          25.68
_reflns_number_total              8350
_reflns_number_gt                 5304
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    
;
Sir2004 (Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., 
Cascarano, G., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R., 
2004)
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON/PLUTON (Spek, A. L., 1998)'
_computing_publication_material   'WinGX (Farrugia, 1999)'

 
_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 > 2sigma(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.

 There is a molecule of deuterated chloroform present in the structure. The 
 deuterium atom is labelled D201.
;
 
_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)+(0.0000P)²+14.0364P] 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          8350
_refine_ls_number_parameters      488
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1440
_refine_ls_R_factor_gt            0.0815
_refine_ls_wR_factor_ref          0.1617
_refine_ls_wR_factor_gt           0.1343
_refine_ls_goodness_of_fit_ref    1.148
_refine_ls_restrained_S_all       1.148
_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 0.3086(4) 0.1473(3) 0.4559(2) 0.0244(10) Uani 1 1 d . . .
C2 C 0.3030(4) 0.2095(3) 0.4997(2) 0.0247(10) Uani 1 1 d . . .
H2 H 0.2613 0.2557 0.4927 0.030 Uiso 1 1 calc R . .
C3 C 0.3686(4) 0.1924(3) 0.5552(2) 0.0292(11) Uani 1 1 d . . .
H3 H 0.3768 0.2240 0.5913 0.035 Uiso 1 1 calc R . .
C4 C 0.4188(4) 0.1197(3) 0.5462(2) 0.0334(12) Uani 1 1 d . . .
H4 H 0.4674 0.0933 0.5754 0.040 Uiso 1 1 calc R . .
C5 C 0.3839(4) 0.0929(3) 0.4859(2) 0.0286(11) Uani 1 1 d . . .
H5 H 0.4072 0.0456 0.4680 0.034 Uiso 1 1 calc R . .
C6 C 0.5188(4) 0.2736(3) 0.4163(3) 0.0424(14) Uani 1 1 d . . .
H6 H 0.4714 0.3018 0.3877 0.051 Uiso 1 1 calc R . .
C7 C 0.5539(5) 0.2973(4) 0.4779(3) 0.0551(18) Uani 1 1 d . . .
H7 H 0.5348 0.3444 0.4977 0.066 Uiso 1 1 calc R . .
C8 C 0.6221(5) 0.2381(4) 0.5042(3) 0.0557(19) Uani 1 1 d . . .
H8 H 0.6564 0.2382 0.5450 0.067 Uiso 1 1 calc R . .
C9 C 0.6306(4) 0.1791(4) 0.4601(2) 0.0448(15) Uani 1 1 d . . .
H9 H 0.6719 0.1324 0.4657 0.054 Uiso 1 1 calc R . .
C10 C 0.5675(4) 0.2007(3) 0.4058(2) 0.0343(12) Uani 1 1 d . . .
H10 H 0.5591 0.1713 0.3684 0.041 Uiso 1 1 calc R . .
C11 C 0.2313(4) 0.2294(3) 0.3653(2) 0.0256(11) Uani 1 1 d . . .
C12 C 0.1043(4) 0.1157(3) 0.3877(2) 0.0237(10) Uani 1 1 d . . .
C13 C 0.0381(4) 0.1015(3) 0.4402(2) 0.0251(11) Uani 1 1 d . . .
C14 C -0.0739(4) 0.0782(3) 0.4332(2) 0.0273(11) Uani 1 1 d . . .
H14 H -0.1153 0.0707 0.4696 0.033 Uiso 1 1 calc R . .
C15 C -0.1267(4) 0.0654(3) 0.3753(2) 0.0301(12) Uani 1 1 d . . .
C16 C -0.0645(4) 0.0815(3) 0.3240(2) 0.0322(12) Uani 1 1 d . . .
H16 H -0.0993 0.0750 0.2836 0.039 Uiso 1 1 calc R . .
C17 C 0.0458(4) 0.1066(2) 0.3284(2) 0.0259(11) Uani 1 1 d . . .
C18 C 0.0848(4) 0.1088(3) 0.5071(2) 0.0280(11) Uani 1 1 d . . .
H18A H 0.0292 0.0898 0.5357 0.042 Uiso 1 1 calc R . .
H18B H 0.1018 0.1631 0.5163 0.042 Uiso 1 1 calc R . .
H18C H 0.1535 0.0779 0.5124 0.042 Uiso 1 1 calc R . .
C19 C -0.2440(4) 0.0335(3) 0.3682(3) 0.0419(14) Uani 1 1 d . . .
H19A H -0.2655 0.0114 0.4080 0.063 Uiso 1 1 calc R . .
H19B H -0.2468 -0.0068 0.3360 0.063 Uiso 1 1 calc R . .
H19C H -0.2961 0.0753 0.3559 0.063 Uiso 1 1 calc R . .
C20 C 0.1012(4) 0.1221(3) 0.2672(2) 0.0333(12) Uani 1 1 d . . .
H20A H 0.1598 0.0834 0.2612 0.050 Uiso 1 1 calc R . .
H20B H 0.1346 0.1739 0.2682 0.050 Uiso 1 1 calc R . .
H20C H 0.0448 0.1190 0.2326 0.050 Uiso 1 1 calc R . .
C21 C 0.3113(4) 0.0791(3) 0.3453(2) 0.0234(10) Uani 1 1 d . . .
C22 C 0.3834(4) 0.1001(3) 0.2974(2) 0.0279(11) Uani 1 1 d . . .
C23 C 0.4519(4) 0.0456(3) 0.2701(2) 0.0301(11) Uani 1 1 d . . .
H23 H 0.5004 0.0623 0.2388 0.036 Uiso 1 1 calc R . .
C24 C 0.4525(4) -0.0319(3) 0.2866(2) 0.0296(11) Uani 1 1 d . . .
C25 C 0.3769(4) -0.0536(3) 0.3306(2) 0.0275(11) Uani 1 1 d . . .
H25 H 0.3727 -0.1066 0.3419 0.033 Uiso 1 1 calc R . .
C26 C 0.3071(4) -0.0013(3) 0.3591(2) 0.0251(10) Uani 1 1 d . . .
C27 C 0.3894(4) 0.1817(3) 0.2720(2) 0.0348(12) Uani 1 1 d . . .
H27A H 0.4459 0.1840 0.2403 0.052 Uiso 1 1 calc R . .
H27B H 0.4100 0.2174 0.3061 0.052 Uiso 1 1 calc R . .
H27C H 0.3161 0.1963 0.2531 0.052 Uiso 1 1 calc R . .
C28 C 0.5328(4) -0.0891(3) 0.2587(3) 0.0387(13) Uani 1 1 d . . .
H28A H 0.5121 -0.0968 0.2144 0.058 Uiso 1 1 calc R . .
H28B H 0.5288 -0.1386 0.2808 0.058 Uiso 1 1 calc R . .
H28C H 0.6095 -0.0688 0.2630 0.058 Uiso 1 1 calc R . .
C29 C 0.2276(4) -0.0349(3) 0.4055(2) 0.0294(11) Uani 1 1 d . . .
H29A H 0.1509 -0.0342 0.3872 0.044 Uiso 1 1 calc R . .
H29B H 0.2312 -0.0037 0.4437 0.044 Uiso 1 1 calc R . .
H29C H 0.2495 -0.0882 0.4154 0.044 Uiso 1 1 calc R . .
N1 N 0.2180(3) 0.2943(2) 0.35784(19) 0.0313(10) Uani 1 1 d . . .
B1 B 0.2401(4) 0.1396(3) 0.3878(2) 0.0234(12) Uani 1 1 d . . .
Fe1 Fe 0.46688(6) 0.19587(4) 0.48004(3) 0.02814(19) Uani 1 1 d . . .
C101 C 0.7537(4) 0.4003(3) 0.3428(2) 0.0275(11) Uani 1 1 d . . .
H10A H 0.7044 0.4064 0.3048 0.033 Uiso 1 1 calc R . .
H10B H 0.7093 0.3740 0.3745 0.033 Uiso 1 1 calc R . .
C102 C 0.7846(4) 0.4801(3) 0.3671(2) 0.0329(12) Uani 1 1 d . . .
H10C H 0.8167 0.5111 0.3334 0.039 Uiso 1 1 calc R . .
H10D H 0.8420 0.4757 0.4018 0.039 Uiso 1 1 calc R . .
C103 C 0.6807(4) 0.5200(3) 0.3901(2) 0.0391(13) Uani 1 1 d . . .
H10E H 0.6551 0.4923 0.4273 0.047 Uiso 1 1 calc R . .
H10F H 0.6199 0.5169 0.3571 0.047 Uiso 1 1 calc R . .
C104 C 0.7019(6) 0.6045(3) 0.4068(3) 0.0583(18) Uani 1 1 d . . .
H10G H 0.7639 0.6079 0.4382 0.087 Uiso 1 1 calc R . .
H10H H 0.6341 0.6268 0.4237 0.087 Uiso 1 1 calc R . .
H10I H 0.7213 0.6331 0.3693 0.087 Uiso 1 1 calc R . .
C105 C 0.9127(4) 0.3831(3) 0.2737(2) 0.0276(11) Uani 1 1 d . . .
H10J H 0.8577 0.3949 0.2391 0.033 Uiso 1 1 calc R . .
H10K H 0.9461 0.4327 0.2882 0.033 Uiso 1 1 calc R . .
C106 C 1.0051(4) 0.3331(3) 0.2484(2) 0.0268(11) Uani 1 1 d . . .
H10L H 1.0646 0.3254 0.2815 0.032 Uiso 1 1 calc R . .
H10M H 0.9740 0.2817 0.2368 0.032 Uiso 1 1 calc R . .
C107 C 1.0555(4) 0.3692(3) 0.1921(2) 0.0324(12) Uani 1 1 d . . .
H10N H 1.0765 0.4234 0.2018 0.039 Uiso 1 1 calc R . .
H10O H 0.9987 0.3698 0.1570 0.039 Uiso 1 1 calc R . .
C108 C 1.1582(4) 0.3257(3) 0.1723(2) 0.0335(12) Uani 1 1 d . . .
H10P H 1.2134 0.3230 0.2075 0.050 Uiso 1 1 calc R . .
H10Q H 1.1911 0.3528 0.1374 0.050 Uiso 1 1 calc R . .
H10R H 1.1367 0.2732 0.1593 0.050 Uiso 1 1 calc R . .
C109 C 0.9330(4) 0.3376(3) 0.3828(2) 0.0257(11) Uani 1 1 d . . .
H10S H 0.9911 0.2999 0.3713 0.031 Uiso 1 1 calc R . .
H10T H 0.9709 0.3877 0.3911 0.031 Uiso 1 1 calc R . .
C110 C 0.8820(4) 0.3102(3) 0.4426(2) 0.0300(11) Uani 1 1 d . . .
H11A H 0.8205 0.3454 0.4536 0.036 Uiso 1 1 calc R . .
H11B H 0.8504 0.2576 0.4366 0.036 Uiso 1 1 calc R . .
C111 C 0.9723(4) 0.3093(3) 0.4948(2) 0.0368(13) Uani 1 1 d . . .
H11C H 1.0021 0.3624 0.5010 0.044 Uiso 1 1 calc R . .
H11D H 1.0349 0.2759 0.4824 0.044 Uiso 1 1 calc R . .
C112 C 0.9285(5) 0.2798(4) 0.5561(2) 0.0453(15) Uani 1 1 d . . .
H11E H 0.8667 0.3129 0.5687 0.068 Uiso 1 1 calc R . .
H11F H 0.9891 0.2810 0.5885 0.068 Uiso 1 1 calc R . .
H11G H 0.9015 0.2266 0.5506 0.068 Uiso 1 1 calc R . .
C113 C 0.8035(4) 0.2685(3) 0.3087(2) 0.0262(11) Uani 1 1 d . . .
H11H H 0.7543 0.2505 0.3417 0.031 Uiso 1 1 calc R . .
H11I H 0.8666 0.2315 0.3069 0.031 Uiso 1 1 calc R . .
C114 C 0.7372(4) 0.2669(3) 0.2463(2) 0.0339(12) Uani 1 1 d . . .
H11J H 0.6723 0.3024 0.2482 0.041 Uiso 1 1 calc R . .
H11K H 0.7854 0.2854 0.2131 0.041 Uiso 1 1 calc R . .
C115 C 0.6961(5) 0.1871(3) 0.2305(2) 0.0389(13) Uani 1 1 d . . .
H11L H 0.6427 0.1705 0.2619 0.047 Uiso 1 1 calc R . .
H11M H 0.7603 0.1508 0.2325 0.047 Uiso 1 1 calc R . .
C116 C 0.6385(5) 0.1833(3) 0.1657(2) 0.0419(14) Uani 1 1 d . . .
H11N H 0.5749 0.2192 0.1634 0.063 Uiso 1 1 calc R . .
H11O H 0.6114 0.1305 0.1576 0.063 Uiso 1 1 calc R . .
H11P H 0.6920 0.1976 0.1343 0.063 Uiso 1 1 calc R . .
N101 N 0.8503(3) 0.3475(2) 0.32716(18) 0.0246(9) Uani 1 1 d . . .
Cl21 Cl 0.19879(15) 0.49824(9) 0.32616(7) 0.0591(4) Uani 1 1 d . . .
Cl22 Cl 0.37322(13) 0.48488(10) 0.42373(8) 0.0586(4) Uani 1 1 d . . .
Cl23 Cl 0.14229(15) 0.50265(10) 0.45503(8) 0.0641(5) Uani 1 1 d . . .
C201 C 0.2341(5) 0.4629(3) 0.4012(2) 0.0392(13) Uani 1 1 d . . .
D201 H 0.2249 0.4054 0.4009 0.047 Uiso 1 1 calc R . .
 
 
_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
C1 C2 1.430(6) . ?
C1 C5 1.433(6) . ?
C1 B1 1.646(7) . ?
C1 Fe1 2.111(5) . ?
C2 C3 1.425(6) . ?
C2 Fe1 2.033(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(7) . ?
C3 Fe1 2.036(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(6) . ?
C4 Fe1 2.037(5) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.043(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.410(7) . ?
C6 C7 1.427(8) . ?
C6 Fe1 2.033(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(9) . ?
C7 Fe1 2.039(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(8) . ?
C8 Fe1 2.036(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(7) . ?
C9 Fe1 2.040(5) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.039(5) . ?
C10 H10 0.9500 . ?
C11 N1 1.144(6) . ?
C11 B1 1.627(7) . ?
C12 C13 1.424(6) . ?
C12 C17 1.432(6) . ?
C12 B1 1.673(7) . ?
C13 C14 1.398(6) . ?
C13 C18 1.521(6) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C15 C19 1.506(7) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C20 1.519(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.418(6) . ?
C21 C26 1.423(6) . ?
C21 B1 1.648(7) . ?
C22 C23 1.393(6) . ?
C22 C27 1.514(7) . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 C28 1.517(6) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.520(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C101 C102 1.515(6) . ?
C101 N101 1.520(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.521(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.523(8) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.520(6) . ?
C105 N101 1.524(5) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 C107 1.508(6) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.514(6) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 C110 1.520(6) . ?
C109 N101 1.523(6) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.518(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.525(7) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 N101 1.521(6) . ?
C113 C114 1.523(6) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 C115 1.497(7) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.525(7) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
Cl21 C201 1.755(5) . ?
Cl22 C201 1.750(6) . ?
Cl23 C201 1.767(5) . ?
C201 D201 1.0000 . ?
 
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
C2 C1 C5 104.2(4) . . ?
C2 C1 B1 127.3(4) . . ?
C5 C1 B1 128.5(4) . . ?
C2 C1 Fe1 66.9(2) . . ?
C5 C1 Fe1 67.3(3) . . ?
B1 C1 Fe1 130.7(3) . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 Fe1 69.6(3) . . ?
C1 C2 Fe1 72.8(3) . . ?
C3 C2 H2 124.7 . . ?
C1 C2 H2 124.7 . . ?
Fe1 C2 H2 124.5 . . ?
C4 C3 C2 107.0(4) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 110.4(4) . . ?
C4 C5 Fe1 69.4(3) . . ?
C1 C5 Fe1 72.4(3) . . ?
C4 C5 H5 124.8 . . ?
C1 C5 H5 124.8 . . ?
Fe1 C5 H5 124.9 . . ?
C10 C6 C7 107.4(5) . . ?
C10 C6 Fe1 70.0(3) . . ?
C7 C6 Fe1 69.7(3) . . ?
C10 C6 H6 126.3 . . ?
C7 C6 H6 126.3 . . ?
Fe1 C6 H6 125.6 . . ?
C8 C7 C6 107.6(5) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 108.5(5) . . ?
C9 C8 Fe1 70.1(3) . . ?
C7 C8 Fe1 69.9(3) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.2(6) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 126.2 . . ?
C9 C10 C6 108.2(5) . . ?
C9 C10 Fe1 69.8(3) . . ?
C6 C10 Fe1 69.5(3) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 126.4 . . ?
N1 C11 B1 169.8(5) . . ?
C13 C12 C17 114.7(4) . . ?
C13 C12 B1 127.8(4) . . ?
C17 C12 B1 117.5(4) . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 C18 115.6(4) . . ?
C12 C13 C18 122.5(4) . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 116.2(4) . . ?
C16 C15 C19 121.6(5) . . ?
C14 C15 C19 122.2(5) . . ?
C15 C16 C17 123.5(5) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C12 121.2(4) . . ?
C16 C17 C20 116.5(4) . . ?
C12 C17 C20 122.4(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 115.3(4) . . ?
C22 C21 B1 125.7(4) . . ?
C26 C21 B1 118.8(4) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 C27 116.2(4) . . ?
C21 C22 C27 122.6(4) . . ?
C24 C23 C22 123.0(5) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C25 115.9(4) . . ?
C23 C24 C28 121.7(5) . . ?
C25 C24 C28 122.3(5) . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 C29 116.3(4) . . ?
C21 C26 C29 122.5(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 B1 C1 102.1(4) . . ?
C11 B1 C21 118.0(4) . . ?
C1 B1 C21 107.1(4) . . ?
C11 B1 C12 100.7(4) . . ?
C1 B1 C12 117.6(4) . . ?
C21 B1 C12 111.5(4) . . ?
C6 Fe1 C2 112.8(2) . . ?
C6 Fe1 C8 68.4(3) . . ?
C2 Fe1 C8 141.1(2) . . ?
C6 Fe1 C3 139.0(2) . . ?
C2 Fe1 C3 41.01(18) . . ?
C8 Fe1 C3 111.1(2) . . ?
C6 Fe1 C4 177.9(2) . . ?
C2 Fe1 C4 68.1(2) . . ?
C8 Fe1 C4 109.6(3) . . ?
C3 Fe1 C4 40.49(19) . . ?
C6 Fe1 C7 41.0(2) . . ?
C2 Fe1 C7 113.7(2) . . ?
C8 Fe1 C7 40.4(3) . . ?
C3 Fe1 C7 110.8(2) . . ?
C4 Fe1 C7 137.0(2) . . ?
C6 Fe1 C10 40.5(2) . . ?
C2 Fe1 C10 139.72(19) . . ?
C8 Fe1 C10 67.8(2) . . ?
C3 Fe1 C10 178.9(2) . . ?
C4 Fe1 C10 139.9(2) . . ?
C7 Fe1 C10 68.2(2) . . ?
C6 Fe1 C9 68.2(2) . . ?
C2 Fe1 C9 178.5(2) . . ?
C8 Fe1 C9 40.1(2) . . ?
C3 Fe1 C9 138.9(2) . . ?
C4 Fe1 C9 110.9(2) . . ?
C7 Fe1 C9 67.9(3) . . ?
C10 Fe1 C9 40.4(2) . . ?
C6 Fe1 C5 141.3(2) . . ?
C2 Fe1 C5 67.31(19) . . ?
C8 Fe1 C5 137.3(3) . . ?
C3 Fe1 C5 68.1(2) . . ?
C4 Fe1 C5 40.65(18) . . ?
C7 Fe1 C5 177.3(3) . . ?
C10 Fe1 C5 112.9(2) . . ?
C9 Fe1 C5 111.1(2) . . ?
C6 Fe1 C1 113.3(2) . . ?
C2 Fe1 C1 40.33(17) . . ?
C8 Fe1 C1 177.5(3) . . ?
C3 Fe1 C1 68.94(18) . . ?
C4 Fe1 C1 68.66(18) . . ?
C7 Fe1 C1 142.0(2) . . ?
C10 Fe1 C1 112.16(19) . . ?
C9 Fe1 C1 138.4(2) . . ?
C5 Fe1 C1 40.31(18) . . ?
C102 C101 N101 116.5(4) . . ?
C102 C101 H10A 108.2 . . ?
N101 C101 H10A 108.2 . . ?
C102 C101 H10B 108.2 . . ?
N101 C101 H10B 108.2 . . ?
H10A C101 H10B 107.3 . . ?
C101 C102 C103 109.5(4) . . ?
C101 C102 H10C 109.8 . . ?
C103 C102 H10C 109.8 . . ?
C101 C102 H10D 109.8 . . ?
C103 C102 H10D 109.8 . . ?
H10C C102 H10D 108.2 . . ?
C102 C103 C104 112.4(5) . . ?
C102 C103 H10E 109.1 . . ?
C104 C103 H10E 109.1 . . ?
C102 C103 H10F 109.1 . . ?
C104 C103 H10F 109.1 . . ?
H10E C103 H10F 107.9 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 N101 115.2(4) . . ?
C106 C105 H10J 108.5 . . ?
N101 C105 H10J 108.5 . . ?
C106 C105 H10K 108.5 . . ?
N101 C105 H10K 108.5 . . ?
H10J C105 H10K 107.5 . . ?
C107 C106 C105 111.9(4) . . ?
C107 C106 H10L 109.2 . . ?
C105 C106 H10L 109.2 . . ?
C107 C106 H10M 109.2 . . ?
C105 C106 H10M 109.2 . . ?
H10L C106 H10M 107.9 . . ?
C106 C107 C108 112.1(4) . . ?
C106 C107 H10N 109.2 . . ?
C108 C107 H10N 109.2 . . ?
C106 C107 H10O 109.2 . . ?
C108 C107 H10O 109.2 . . ?
H10N C107 H10O 107.9 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C110 C109 N101 115.2(4) . . ?
C110 C109 H10S 108.5 . . ?
N101 C109 H10S 108.5 . . ?
C110 C109 H10T 108.5 . . ?
N101 C109 H10T 108.5 . . ?
H10S C109 H10T 107.5 . . ?
C111 C110 C109 109.1(4) . . ?
C111 C110 H11A 109.9 . . ?
C109 C110 H11A 109.9 . . ?
C111 C110 H11B 109.9 . . ?
C109 C110 H11B 109.9 . . ?
H11A C110 H11B 108.3 . . ?
C110 C111 C112 112.3(4) . . ?
C110 C111 H11C 109.1 . . ?
C112 C111 H11C 109.1 . . ?
C110 C111 H11D 109.1 . . ?
C112 C111 H11D 109.1 . . ?
H11C C111 H11D 107.9 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N101 C113 C114 114.6(4) . . ?
N101 C113 H11H 108.6 . . ?
C114 C113 H11H 108.6 . . ?
N101 C113 H11I 108.6 . . ?
C114 C113 H11I 108.6 . . ?
H11H C113 H11I 107.6 . . ?
C115 C114 C113 111.6(4) . . ?
C115 C114 H11J 109.3 . . ?
C113 C114 H11J 109.3 . . ?
C115 C114 H11K 109.3 . . ?
C113 C114 H11K 109.3 . . ?
H11J C114 H11K 108.0 . . ?
C114 C115 C116 112.2(4) . . ?
C114 C115 H11L 109.2 . . ?
C116 C115 H11L 109.2 . . ?
C114 C115 H11M 109.2 . . ?
C116 C115 H11M 109.2 . . ?
H11L C115 H11M 107.9 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C101 N101 C113 108.8(3) . . ?
C101 N101 C109 111.5(3) . . ?
C113 N101 C109 108.6(3) . . ?
C101 N101 C105 109.0(3) . . ?
C113 N101 C105 110.7(3) . . ?
C109 N101 C105 108.2(3) . . ?
Cl22 C201 Cl21 111.3(3) . . ?
Cl22 C201 Cl23 110.1(3) . . ?
Cl21 C201 Cl23 109.5(3) . . ?
Cl22 C201 D201 108.6 . . ?
Cl21 C201 D201 108.6 . . ?
Cl23 C201 D201 108.6 . . ?
 
_diffrn_measured_fraction_theta_max    0.994
_diffrn_reflns_theta_full              25.68
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    0.349
_refine_diff_density_min   -0.359
_refine_diff_density_rms    0.085
