data_2005src1386r

_exptl_special_details
;
 The crystal was twinned.
;

 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. R. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C100 H94 Br6 Fe2 Ni3 O2 P6'
_chemical_formula_weight          2280.86
_chemical_absolute_configuration   unk
 
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'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)
_symmetry_space_group_name_hall   'P 2yb'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    9.371(3)
_cell_length_b                    17.525(5)
_cell_length_c                    27.620(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.900(17)
_cell_angle_gamma                 90.00
_cell_volume                      4533(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     6786
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.671
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2292
_exptl_absorpt_coefficient_mu     3.725
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.4443
_exptl_absorpt_correction_T_max   0.7071
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_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 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             55325
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0834
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          3.21
_diffrn_reflns_theta_max          27.48
_reflns_number_total              55332
_reflns_number_gt                 40394
_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     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_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.
;
 
_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)+(0.1592P)²+106.6522P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.452(16)
_refine_ls_number_reflns          55332
_refine_ls_number_parameters      1119
_refine_ls_number_restraints      1379
_refine_ls_R_factor_all           0.1816
_refine_ls_R_factor_gt            0.1364
_refine_ls_wR_factor_ref          0.3764
_refine_ls_wR_factor_gt           0.3311
_refine_ls_goodness_of_fit_ref    1.129
_refine_ls_restrained_S_all       1.128
_refine_ls_shift/su_max           0.062
_refine_ls_shift/su_mean          0.002
 
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 0.5535(16) 0.7385(8) 0.3740(5) 0.0313(13) Uani 1 1 d U . .
C2 C 0.5956(16) 0.6884(7) 0.4142(5) 0.0297(13) Uani 1 1 d U . .
C3 C 0.5370(15) 0.6161(6) 0.4016(5) 0.0290(14) Uani 1 1 d U . .
H3 H 0.5571 0.5701 0.4187 0.035 Uiso 1 1 calc R . .
C4 C 0.4463(16) 0.6215(7) 0.3609(5) 0.0307(15) Uani 1 1 d U . .
H4 H 0.3889 0.5817 0.3473 0.037 Uiso 1 1 calc R . .
C5 C 0.4548(15) 0.6944(8) 0.3438(5) 0.0324(14) Uani 1 1 d U . .
H5 H 0.4033 0.7134 0.3162 0.039 Uiso 1 1 calc R . .
C6 C 0.7544(16) 0.5574(8) 0.3179(5) 0.0315(15) Uani 1 1 d U . .
C7 C 0.7083(16) 0.6074(8) 0.2812(5) 0.0318(15) Uani 1 1 d U . .
H7 H 0.6441 0.5962 0.2548 0.038 Uiso 1 1 calc R . .
C8 C 0.7771(16) 0.6790(7) 0.2912(5) 0.0335(16) Uani 1 1 d U . .
H8 H 0.7656 0.7242 0.2724 0.040 Uiso 1 1 calc R . .
C9 C 0.8640(16) 0.6714(8) 0.3332(5) 0.0346(16) Uani 1 1 d U . .
H9 H 0.9195 0.7112 0.3477 0.042 Uiso 1 1 calc R . .
C10 C 0.8567(16) 0.5936(7) 0.3514(5) 0.0324(15) Uani 1 1 d U . .
H10 H 0.9065 0.5717 0.3785 0.039 Uiso 1 1 calc R . .
C11 C 0.4311(16) 0.8846(8) 0.38988(18) 0.0404(19) Uani 1 1 d DU . .
C12 C 0.4256(17) 0.9653(8) 0.3886(4) 0.044(2) Uani 1 1 d DU . .
H12 H 0.5087 0.9944 0.3826 0.053 Uiso 1 1 calc R . .
C13 C 0.3089(15) 0.9975(8) 0.3956(4) 0.046(2) Uani 1 1 d DU . .
H13 H 0.3080 1.0517 0.3946 0.055 Uiso 1 1 calc R . .
C14 C 0.1791(17) 0.9610(8) 0.4048(3) 0.045(2) Uani 1 1 d DU . .
H14 H 0.0935 0.9884 0.4099 0.054 Uiso 1 1 calc R . .
C15 C 0.1852(17) 0.8825(9) 0.4059(4) 0.044(2) Uani 1 1 d DU . .
H15 H 0.1028 0.8527 0.4118 0.053 Uiso 1 1 calc R . .
C16 C 0.3084(16) 0.8505(10) 0.3986(4) 0.043(2) Uani 1 1 d DU . .
H16 H 0.3104 0.7963 0.3997 0.051 Uiso 1 1 calc R . .
C17 C 0.664(2) 0.8609(3) 0.3208(6) 0.058(2) Uani 1 1 d DU . .
C18 C 0.807(2) 0.8632(5) 0.3125(6) 0.058(3) Uani 1 1 d DU . .
H18 H 0.8753 0.8521 0.3376 0.070 Uiso 1 1 calc R . .
C19 C 0.849(2) 0.8819(6) 0.2669(6) 0.060(3) Uani 1 1 d DU . .
H19 H 0.9478 0.8839 0.2601 0.072 Uiso 1 1 calc R . .
C20 C 0.754(3) 0.8967(6) 0.2333(7) 0.065(3) Uani 1 1 d DU . .
H20 H 0.7871 0.9095 0.2021 0.078 Uiso 1 1 calc R . .
C21 C 0.613(3) 0.8954(8) 0.2389(7) 0.067(3) Uani 1 1 d DU . .
H21 H 0.5511 0.9069 0.2118 0.081 Uiso 1 1 calc R . .
C22 C 0.551(2) 0.8776(7) 0.2839(6) 0.064(3) Uani 1 1 d DU . .
H22 H 0.4519 0.8766 0.2894 0.076 Uiso 1 1 calc R . .
C23 C 0.6027(19) 0.7192(2) 0.5165(5) 0.044(2) Uani 1 1 d DU . .
C24 C 0.459(2) 0.7181(5) 0.5088(6) 0.047(2) Uani 1 1 d DU . .
H24 H 0.4173 0.7220 0.4771 0.056 Uiso 1 1 calc R . .
C25 C 0.376(2) 0.7109(7) 0.5493(5) 0.050(2) Uani 1 1 d DU . .
H25 H 0.2750 0.7096 0.5470 0.060 Uiso 1 1 calc R . .
C26 C 0.453(2) 0.7055(5) 0.5945(6) 0.052(2) Uani 1 1 d DU . .
H26 H 0.3984 0.7005 0.6227 0.062 Uiso 1 1 calc R . .
C27 C 0.590(2) 0.7067(6) 0.6006(6) 0.048(2) Uani 1 1 d DU . .
H27 H 0.6316 0.7028 0.6324 0.058 Uiso 1 1 calc R . .
C28 C 0.683(2) 0.7141(6) 0.5592(5) 0.046(2) Uani 1 1 d DU . .
H28 H 0.7845 0.7152 0.5614 0.055 Uiso 1 1 calc R . .
C29 C 0.8622(15) 0.6656(7) 0.4642(3) 0.0354(18) Uani 1 1 d DU . .
C30 C 0.8510(17) 0.5940(7) 0.4847(4) 0.0369(19) Uani 1 1 d DU . .
H30 H 0.7630 0.5773 0.4972 0.044 Uiso 1 1 calc R . .
C31 C 0.9721(17) 0.5460(8) 0.4870(4) 0.042(2) Uani 1 1 d DU . .
H31 H 0.9640 0.4969 0.5011 0.050 Uiso 1 1 calc R . .
C32 C 1.0939(17) 0.5668(8) 0.4704(4) 0.043(2) Uani 1 1 d DU . .
H32 H 1.1735 0.5332 0.4723 0.052 Uiso 1 1 calc R . .
C33 C 1.1069(17) 0.6379(8) 0.4499(4) 0.040(2) Uani 1 1 d DU . .
H33 H 1.1965 0.6528 0.4377 0.048 Uiso 1 1 calc R . .
C34 C 0.9961(16) 0.6875(8) 0.4464(4) 0.0376(19) Uani 1 1 d DU . .
H34 H 1.0081 0.7364 0.4323 0.045 Uiso 1 1 calc R . .
C35 C 0.6255(17) 0.4392(2) 0.3782(5) 0.0309(18) Uani 1 1 d DU . .
C36 C 0.4837(17) 0.4294(4) 0.3781(5) 0.0334(18) Uani 1 1 d DU . .
H36 H 0.4303 0.4308 0.3482 0.040 Uiso 1 1 calc R . .
C37 C 0.4159(18) 0.4176(5) 0.4196(5) 0.0354(19) Uani 1 1 d DU . .
H37 H 0.3153 0.4108 0.4187 0.043 Uiso 1 1 calc R . .
C38 C 0.4916(18) 0.4151(5) 0.4638(5) 0.037(2) Uani 1 1 d DU . .
H38 H 0.4432 0.4070 0.4931 0.045 Uiso 1 1 calc R . .
C39 C 0.6346(18) 0.4246(5) 0.4646(5) 0.0353(19) Uani 1 1 d DU . .
H39 H 0.6877 0.4228 0.4945 0.042 Uiso 1 1 calc R . .
C40 C 0.7052(17) 0.4370(5) 0.4210(5) 0.0351(19) Uani 1 1 d DU . .
H40 H 0.8058 0.4437 0.4212 0.042 Uiso 1 1 calc R . .
C41 C 0.8870(17) 0.4073(8) 0.3250(3) 0.0434(19) Uani 1 1 d DU . .
C42 C 0.8955(15) 0.3375(9) 0.3489(4) 0.046(2) Uani 1 1 d DU . .
H42 H 0.8194 0.3109 0.3633 0.055 Uiso 1 1 calc R . .
C43 C 1.0157(16) 0.3180(8) 0.3480(5) 0.054(2) Uani 1 1 d DU . .
H43 H 1.0244 0.2709 0.3649 0.065 Uiso 1 1 calc R . .
C44 C 1.1456(18) 0.3367(10) 0.3322(5) 0.054(2) Uani 1 1 d DU . .
H44 H 1.2306 0.3075 0.3364 0.065 Uiso 1 1 calc R . .
C45 C 1.1323(18) 0.4062(10) 0.3089(5) 0.051(2) Uani 1 1 d DU . .
H45 H 1.2117 0.4305 0.2949 0.061 Uiso 1 1 calc R . .
C46 C 1.0002(17) 0.4379(9) 0.3068(5) 0.047(2) Uani 1 1 d DU . .
H46 H 0.9895 0.4859 0.2911 0.056 Uiso 1 1 calc R . .
C51 C 0.9011(19) 0.1248(8) 0.1352(5) 0.0425(15) Uani 1 1 d U . .
C52 C 0.8538(18) 0.1743(8) 0.0976(5) 0.0403(14) Uani 1 1 d U . .
C53 C 0.7264(17) 0.2067(8) 0.1098(5) 0.0407(15) Uani 1 1 d U . .
H53 H 0.6703 0.2402 0.0899 0.049 Uiso 1 1 calc R . .
C54 C 0.6915(17) 0.1813(7) 0.1580(5) 0.0422(16) Uani 1 1 d U . .
H54 H 0.6097 0.1955 0.1753 0.051 Uiso 1 1 calc R . .
C55 C 0.8027(19) 0.1309(8) 0.1747(5) 0.0434(16) Uani 1 1 d U . .
H55 H 0.8107 0.1065 0.2053 0.052 Uiso 1 1 calc R . .
C56 C 0.8661(17) 0.3455(9) 0.1846(5) 0.0385(16) Uani 1 1 d U . .
C57 C 0.9111(18) 0.2905(9) 0.2235(5) 0.0401(16) Uani 1 1 d U . .
H57 H 0.8577 0.2785 0.2511 0.048 Uiso 1 1 calc R . .
C58 C 1.0377(19) 0.2609(9) 0.2134(6) 0.0447(17) Uani 1 1 d U . .
H58 H 1.0924 0.2270 0.2334 0.054 Uiso 1 1 calc R . .
C59 C 1.0763(19) 0.2893(9) 0.1671(6) 0.0456(17) Uani 1 1 d U . .
H59 H 1.1591 0.2750 0.1504 0.055 Uiso 1 1 calc R . .
C60 C 0.9715(17) 0.3423(8) 0.1502(5) 0.0421(16) Uani 1 1 d U . .
H60 H 0.9728 0.3704 0.1208 0.051 Uiso 1 1 calc R . .
C61 C 1.1661(17) 0.0661(8) 0.1839(6) 0.077(3) Uani 1 1 d DU . .
C62 C 1.2752(19) 0.1101(9) 0.1927(6) 0.076(3) Uani 1 1 d DU . .
H62 H 1.2985 0.1459 0.1684 0.092 Uiso 1 1 calc R . .
C63 C 1.358(2) 0.1094(9) 0.2334(6) 0.081(3) Uani 1 1 d DU . .
H63 H 1.4361 0.1439 0.2365 0.097 Uiso 1 1 calc R . .
C64 C 1.3341(15) 0.0641(9) 0.2673(6) 0.086(3) Uani 1 1 d DU . .
H64 H 1.3884 0.0616 0.2970 0.103 Uiso 1 1 calc R . .
C65 C 1.223(2) 0.0204(10) 0.2563(6) 0.088(3) Uani 1 1 d DU . .
H65 H 1.2036 -0.0159 0.2808 0.106 Uiso 1 1 calc R . .
C66 C 1.139(2) 0.0166(9) 0.2205(5) 0.084(3) Uani 1 1 d DU . .
H66 H 1.0613 -0.0183 0.2189 0.101 Uiso 1 1 calc R . .
C67 C 0.9907(19) -0.0252(8) 0.1179(3) 0.046(2) Uani 1 1 d DU . .
C68 C 1.066(2) -0.0914(8) 0.1267(3) 0.047(2) Uani 1 1 d DU . .
H68 H 1.1616 -0.0882 0.1390 0.056 Uiso 1 1 calc R . .
C69 C 1.0052(18) -0.1639(9) 0.1179(4) 0.050(2) Uani 1 1 d DU . .
H69 H 1.0594 -0.2089 0.1241 0.060 Uiso 1 1 calc R . .
C70 C 0.870(2) -0.1687(9) 0.1007(4) 0.049(2) Uani 1 1 d DU . .
H70 H 0.8299 -0.2178 0.0949 0.059 Uiso 1 1 calc R . .
C71 C 0.788(2) -0.1074(9) 0.0913(4) 0.049(2) Uani 1 1 d DU . .
H71 H 0.6927 -0.1128 0.0791 0.058 Uiso 1 1 calc R . .
C72 C 0.8472(19) -0.0350(9) 0.0999(4) 0.045(2) Uani 1 1 d DU . .
H72 H 0.7901 0.0089 0.0936 0.054 Uiso 1 1 calc R . .
C73 C 0.9577(17) 0.2728(8) 0.0252(3) 0.045(2) Uani 1 1 d DU . .
C74 C 1.0702(16) 0.3155(9) 0.0386(4) 0.050(2) Uani 1 1 d DU . .
H74 H 1.1465 0.2927 0.0569 0.060 Uiso 1 1 calc R . .
C75 C 1.079(2) 0.3917(9) 0.0265(5) 0.052(2) Uani 1 1 d DU . .
H75 H 1.1602 0.4208 0.0364 0.063 Uiso 1 1 calc R . .
C76 C 0.974(2) 0.4240(9) 0.0012(5) 0.054(2) Uani 1 1 d DU . .
H76 H 0.9787 0.4765 -0.0072 0.065 Uiso 1 1 calc R . .
C77 C 0.864(2) 0.3833(9) -0.0122(5) 0.052(2) Uani 1 1 d DU . .
H77 H 0.7892 0.4074 -0.0305 0.062 Uiso 1 1 calc R . .
C78 C 0.8493(19) 0.3032(9) -0.0007(5) 0.048(2) Uani 1 1 d DU . .
H78 H 0.7681 0.2743 -0.0110 0.057 Uiso 1 1 calc R . .
C79 C 0.8411(17) 0.1246(4) -0.0018(5) 0.0428(19) Uani 1 1 d DU . .
C80 C 0.8935(19) 0.1077(6) -0.0468(5) 0.045(2) Uani 1 1 d DU . .
H80 H 0.9886 0.1209 -0.0543 0.053 Uiso 1 1 calc R . .
C81 C 0.8049(19) 0.0713(7) -0.0810(6) 0.047(2) Uani 1 1 d DU . .
H81 H 0.8415 0.0597 -0.1118 0.057 Uiso 1 1 calc R . .
C82 C 0.6685(19) 0.0518(7) -0.0720(6) 0.046(2) Uani 1 1 d DU . .
H82 H 0.6093 0.0272 -0.0958 0.056 Uiso 1 1 calc R . .
C83 C 0.6198(19) 0.0690(7) -0.0274(5) 0.046(2) Uani 1 1 d DU . .
H83 H 0.5246 0.0559 -0.0201 0.055 Uiso 1 1 calc R . .
C84 C 0.7029(18) 0.1041(7) 0.0066(6) 0.043(2) Uani 1 1 d DU . .
H84 H 0.6646 0.1149 0.0373 0.052 Uiso 1 1 calc R . .
C85 C 0.8005(17) 0.5048(8) 0.1804(3) 0.0401(19) Uani 1 1 d DU . .
C86 C 0.9379(18) 0.5148(8) 0.1961(4) 0.042(2) Uani 1 1 d DU . .
H86 H 0.9914 0.4740 0.2103 0.051 Uiso 1 1 calc R . .
C87 C 0.9962(19) 0.5851(8) 0.1910(4) 0.044(2) Uani 1 1 d DU . .
H87 H 1.0921 0.5932 0.2021 0.052 Uiso 1 1 calc R . .
C88 C 0.9241(18) 0.6433(9) 0.1711(4) 0.046(2) Uani 1 1 d DU . .
H88 H 0.9669 0.6921 0.1675 0.055 Uiso 1 1 calc R . .
C89 C 0.7814(18) 0.6295(9) 0.1553(4) 0.044(2) Uani 1 1 d DU . .
H89 H 0.7277 0.6703 0.1412 0.052 Uiso 1 1 calc R . .
C90 C 0.7191(18) 0.5614(8) 0.1595(4) 0.042(2) Uani 1 1 d DU . .
H90 H 0.6233 0.5528 0.1485 0.051 Uiso 1 1 calc R . .
C91 C 0.6139(16) 0.3873(6) 0.1320(6) 0.049(2) Uani 1 1 d DU . .
C92 C 0.4974(16) 0.3360(8) 0.1399(6) 0.051(2) Uani 1 1 d DU . .
H92 H 0.4771 0.3167 0.1711 0.062 Uiso 1 1 calc R . .
C93 C 0.4131(16) 0.3156(9) 0.0967(5) 0.052(2) Uani 1 1 d DU . .
H93 H 0.3347 0.2817 0.0993 0.063 Uiso 1 1 calc R . .
C94 C 0.4466(17) 0.3463(8) 0.0496(6) 0.052(2) Uani 1 1 d DU . .
H94 H 0.3915 0.3332 0.0213 0.062 Uiso 1 1 calc R . .
C95 C 0.5522(18) 0.3911(9) 0.0476(6) 0.050(2) Uani 1 1 d DU . .
H95 H 0.5728 0.4106 0.0165 0.061 Uiso 1 1 calc R . .
C96 C 0.6449(16) 0.4160(8) 0.0874(5) 0.048(2) Uani 1 1 d DU . .
H96 H 0.7222 0.4501 0.0830 0.058 Uiso 1 1 calc R . .
P1 P 0.6000(4) 0.8367(2) 0.37981(14) 0.0338(8) Uani 1 1 d DU . .
P2 P 0.7111(4) 0.7291(2) 0.46033(13) 0.0301(7) Uani 1 1 d DU . .
P3 P 0.7114(4) 0.4555(2) 0.31978(13) 0.0306(7) Uani 1 1 d DU . .
P51 P 1.0541(5) 0.0689(2) 0.12695(13) 0.0404(9) Uani 1 1 d DU . .
P52 P 0.9566(4) 0.1722(2) 0.04317(13) 0.0325(8) Uani 1 1 d DU . .
P53 P 0.7150(5) 0.4104(2) 0.18665(13) 0.0389(8) Uani 1 1 d DU . .
Fe1 Fe 0.6560(2) 0.64752(13) 0.34709(7) 0.0309(4) Uani 1 1 d U . .
Fe51 Fe 0.8845(3) 0.23581(14) 0.15960(7) 0.0393(5) Uani 1 1 d U . .
Ni1 Ni 0.7503(2) 0.84523(13) 0.44123(7) 0.0343(4) Uani 1 1 d U . .
Ni51 Ni 1.1512(2) 0.10995(13) 0.06124(7) 0.0355(4) Uani 1 1 d U . .
Ni99 Ni 0.5754(2) 0.41157(13) 0.25364(6) 0.0317(4) Uani 1 1 d U . .
Br1 Br 0.7850(2) 0.97114(12) 0.42142(7) 0.0523(5) Uani 1 1 d U . .
Br2 Br 0.90306(16) 0.85009(12) 0.51110(6) 0.0375(3) Uani 1 1 d U . .
Br51 Br 1.3498(2) 0.03241(12) 0.08067(6) 0.0485(4) Uani 1 1 d U . .
Br52 Br 1.24829(19) 0.15457(14) -0.00908(6) 0.0540(5) Uani 1 1 d U . .
Br98 Br 0.5429(2) 0.28377(12) 0.27585(5) 0.0459(4) Uani 1 1 d U . .
Br99 Br 0.40250(19) 0.50217(13) 0.22900(6) 0.0462(4) Uani 1 1 d U . .
C101 C 0.334(2) 0.7633(15) 0.1710(6) 0.108(4) Uani 1 1 d DU . .
H10A H 0.3267 0.8197 0.1722 0.130 Uiso 1 1 calc R . .
H10B H 0.2460 0.7470 0.1533 0.130 Uiso 1 1 calc R . .
C102 C 0.432(2) 0.7553(16) 0.1350(7) 0.104(5) Uani 1 1 d DU . .
H10C H 0.3975 0.7827 0.1059 0.156 Uiso 1 1 calc R . .
H10D H 0.4429 0.7010 0.1273 0.156 Uiso 1 1 calc R . .
H10E H 0.5240 0.7763 0.1461 0.156 Uiso 1 1 calc R . .
C103 C 0.193(3) 0.7845(17) 0.2364(7) 0.115(4) Uani 1 1 d DU . .
H10F H 0.1024 0.7651 0.2213 0.139 Uiso 1 1 calc R . .
H10G H 0.1998 0.8388 0.2269 0.139 Uiso 1 1 calc R . .
C104 C 0.175(2) 0.7837(16) 0.2862(7) 0.136(6) Uani 1 1 d DU . .
H10H H 0.0777 0.8005 0.2932 0.204 Uiso 1 1 calc R . .
H10I H 0.2441 0.8183 0.3020 0.204 Uiso 1 1 calc R . .
H10J H 0.1896 0.7318 0.2986 0.204 Uiso 1 1 calc R . .
O101 O 0.3016(19) 0.7469(11) 0.2143(6) 0.110(4) Uani 1 1 d DU . .
C201 C 0.975(2) 0.1094(17) 0.3132(10) 0.085(4) Uani 0.420(16) 1 d PDU A 1
H20A H 0.9178 0.1570 0.3118 0.102 Uiso 0.420(16) 1 calc PR A 1
H20B H 1.0019 0.0966 0.2799 0.102 Uiso 0.420(16) 1 calc PR A 1
C202 C 1.1022(19) 0.1218(9) 0.3431(7) 0.095(4) Uani 0.420(16) 1 d PDU A 1
H20C H 1.1864 0.1172 0.3232 0.142 Uiso 0.420(16) 1 calc PR A 1
H20D H 1.1073 0.0836 0.3690 0.142 Uiso 0.420(16) 1 calc PR A 1
H20E H 1.0994 0.1730 0.3573 0.142 Uiso 0.420(16) 1 calc PR A 1
C203 C 0.769(2) 0.0494(10) 0.3042(11) 0.079(4) Uani 0.420(16) 1 d PDU A 1
H20F H 0.7999 0.0323 0.2720 0.095 Uiso 0.420(16) 1 calc PR A 1
H20G H 0.7151 0.0060 0.3174 0.095 Uiso 0.420(16) 1 calc PR A 1
C204 C 0.6703(18) 0.1007(15) 0.2941(9) 0.072(4) Uani 0.420(16) 1 d PDU A 1
H20H H 0.5944 0.0776 0.2737 0.109 Uiso 0.420(16) 1 calc PR A 1
H20I H 0.7126 0.1435 0.2768 0.109 Uiso 0.420(16) 1 calc PR A 1
H20J H 0.6301 0.1193 0.3242 0.109 Uiso 0.420(16) 1 calc PR A 1
O201 O 0.891(3) 0.0503(16) 0.3314(11) 0.084(3) Uani 0.420(16) 1 d PDU A 1
C211 C 0.9657(18) 0.106(2) 0.3102(8) 0.085(4) Uani 0.580(16) 1 d PDU A 2
H21A H 0.9826 0.1317 0.2789 0.102 Uiso 0.580(16) 1 calc PR A 2
H21B H 0.9479 0.0513 0.3040 0.102 Uiso 0.580(16) 1 calc PR A 2
C212 C 1.089(2) 0.1161(11) 0.3434(6) 0.096(4) Uani 0.580(16) 1 d PDU A 2
H21C H 1.1710 0.0883 0.3310 0.145 Uiso 0.580(16) 1 calc PR A 2
H21D H 1.0665 0.0961 0.3754 0.145 Uiso 0.580(16) 1 calc PR A 2
H21E H 1.1125 0.1704 0.3462 0.145 Uiso 0.580(16) 1 calc PR A 2
C213 C 0.756(3) 0.0779(11) 0.3478(8) 0.081(4) Uani 0.580(16) 1 d PDU A 2
H21F H 0.6919 0.0929 0.3739 0.098 Uiso 0.580(16) 1 calc PR A 2
H21G H 0.8109 0.0318 0.3574 0.098 Uiso 0.580(16) 1 calc PR A 2
C214 C 0.6757(19) 0.0684(16) 0.2984(9) 0.055(4) Uani 0.580(16) 1 d PDU A 2
H21H H 0.6141 0.0233 0.2993 0.082 Uiso 0.580(16) 1 calc PR A 2
H21I H 0.7449 0.0622 0.2729 0.082 Uiso 0.580(16) 1 calc PR A 2
H21J H 0.6172 0.1138 0.2917 0.082 Uiso 0.580(16) 1 calc PR A 2
O211 O 0.8469(18) 0.1399(12) 0.3331(8) 0.086(3) Uani 0.580(16) 1 d PDU A 2
 
 
_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 C5 1.447(19) . ?
C1 C2 1.461(19) . ?
C1 P1 1.782(14) . ?
C1 Fe1 2.015(13) . ?
C2 C3 1.420(17) . ?
C2 P2 1.792(14) . ?
C2 Fe1 2.083(13) . ?
C3 C4 1.39(2) . ?
C3 Fe1 1.981(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(19) . ?
C4 Fe1 2.064(15) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.055(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.40(2) . ?
C6 C10 1.46(2) . ?
C6 P3 1.833(13) . ?
C6 Fe1 2.011(13) . ?
C7 C8 1.433(17) . ?
C7 Fe1 2.027(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.40(2) . ?
C8 Fe1 2.023(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.456(18) . ?
C9 Fe1 2.043(15) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.105(14) . ?
C10 H10 0.9500 . ?
C11 C16 1.32(2) . ?
C11 C12 1.42(2) . ?
C11 P1 1.821(16) . ?
C12 C13 1.25(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.31(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.37(3) . ?
C17 C22 1.47(3) . ?
C17 P1 1.806(16) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.29(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.34(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.42(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.35(2) . ?
C23 C28 1.38(2) . ?
C23 P2 1.890(15) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.29(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.47(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.381(19) . ?
C29 C34 1.42(2) . ?
C29 P2 1.802(15) . ?
C30 C31 1.41(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.30(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.34(2) . ?
C35 C40 1.38(2) . ?
C35 P3 1.849(13) . ?
C36 C37 1.344(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.35(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(18) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.30(2) . ?
C41 C42 1.39(2) . ?
C41 P3 1.850(16) . ?
C42 C43 1.178(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.35(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.38(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.36(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.41(2) . ?
C51 C55 1.455(19) . ?
C51 P51 1.758(18) . ?
C51 Fe51 2.067(14) . ?
C52 C53 1.37(2) . ?
C52 P52 1.812(14) . ?
C52 Fe51 2.037(14) . ?
C53 C54 1.451(19) . ?
C53 Fe51 2.053(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.43(2) . ?
C54 Fe51 2.045(16) . ?
C54 H54 0.9500 . ?
C55 Fe51 2.040(15) . ?
C55 H55 0.9500 . ?
C56 C60 1.394(19) . ?
C56 C57 1.49(2) . ?
C56 P53 1.817(16) . ?
C56 Fe51 2.052(15) . ?
C57 C58 1.33(2) . ?
C57 Fe51 2.015(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.43(2) . ?
C58 Fe51 2.078(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.42(2) . ?
C59 Fe51 2.032(17) . ?
C59 H59 0.9500 . ?
C60 Fe51 2.056(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.30(3) . ?
C61 C66 1.36(2) . ?
C61 P51 1.862(18) . ?
C62 C63 1.34(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.26(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.32(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.25(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.38(2) . ?
C67 C72 1.43(2) . ?
C67 P51 1.767(16) . ?
C68 C69 1.41(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.34(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.34(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.40(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.33(2) . ?
C73 C74 1.34(2) . ?
C73 P52 1.831(15) . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.31(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.30(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.45(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.37(2) . ?
C79 C80 1.38(2) . ?
C79 P52 1.823(16) . ?
C80 C81 1.39(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.35(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.36(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.35(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.36(2) . ?
C85 C90 1.37(2) . ?
C85 P53 1.849(16) . ?
C86 C87 1.36(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.33(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.41(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.34(2) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.37(2) . ?
C91 C92 1.44(2) . ?
C91 P53 1.802(17) . ?
C92 C93 1.45(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.45(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.27(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.45(2) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
P1 Ni1 2.174(5) . ?
P2 Ni1 2.137(4) . ?
P3 Ni99 2.324(4) . ?
P51 Ni51 2.179(4) . ?
P52 Ni51 2.169(4) . ?
P53 Ni99 2.302(4) . ?
Ni1 Br1 2.299(2) . ?
Ni1 Br2 2.366(3) . ?
Ni51 Br52 2.308(2) . ?
Ni51 Br51 2.352(3) . ?
Ni99 Br98 2.345(2) . ?
Ni99 Br99 2.353(3) . ?
C101 O101 1.276(13) . ?
C101 C102 1.380(11) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 O101 1.377(16) . ?
C103 C104 1.392(14) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C201 O201 1.403(19) . ?
C201 C202 1.447(18) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.315(12) . ?
C203 O201 1.343(16) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C211 O211 1.426(16) . ?
C211 C212 1.463(17) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 O211 1.448(17) . ?
C213 C214 1.545(18) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 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
C5 C1 C2 105.6(12) . . ?
C5 C1 P1 135.9(11) . . ?
C2 C1 P1 116.9(10) . . ?
C5 C1 Fe1 70.7(8) . . ?
C2 C1 Fe1 71.6(8) . . ?
P1 C1 Fe1 132.8(8) . . ?
C3 C2 C1 104.8(12) . . ?
C3 C2 P2 138.6(11) . . ?
C1 C2 P2 116.3(10) . . ?
C3 C2 Fe1 65.7(7) . . ?
C1 C2 Fe1 66.6(7) . . ?
P2 C2 Fe1 126.5(8) . . ?
C4 C3 C2 111.1(12) . . ?
C4 C3 Fe1 73.2(8) . . ?
C2 C3 Fe1 73.5(8) . . ?
C4 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
Fe1 C3 H3 120.4 . . ?
C5 C4 C3 107.6(12) . . ?
C5 C4 Fe1 70.3(9) . . ?
C3 C4 Fe1 66.7(8) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 128.3 . . ?
C4 C5 C1 110.2(13) . . ?
C4 C5 Fe1 71.0(9) . . ?
C1 C5 Fe1 67.7(8) . . ?
C4 C5 H5 124.9 . . ?
C1 C5 H5 124.9 . . ?
Fe1 C5 H5 128.0 . . ?
C7 C6 C10 111.7(12) . . ?
C7 C6 P3 124.7(11) . . ?
C10 C6 P3 123.1(11) . . ?
C7 C6 Fe1 70.4(8) . . ?
C10 C6 Fe1 72.8(7) . . ?
P3 C6 Fe1 130.5(7) . . ?
C6 C7 C8 106.4(13) . . ?
C6 C7 Fe1 69.1(7) . . ?
C8 C7 Fe1 69.1(8) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 H7 126.8 . . ?
Fe1 C7 H7 126.5 . . ?
C9 C8 C7 108.8(12) . . ?
C9 C8 Fe1 70.6(8) . . ?
C7 C8 Fe1 69.4(7) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 109.9(12) . . ?
C8 C9 Fe1 69.1(9) . . ?
C10 C9 Fe1 71.7(8) . . ?
C8 C9 H9 125.0 . . ?
C10 C9 H9 125.0 . . ?
Fe1 C9 H9 125.7 . . ?
C6 C10 C9 103.1(12) . . ?
C6 C10 Fe1 65.9(8) . . ?
C9 C10 Fe1 67.2(8) . . ?
C6 C10 H10 128.5 . . ?
C9 C10 H10 128.5 . . ?
Fe1 C10 H10 129.8 . . ?
C16 C11 C12 115.0(15) . . ?
C16 C11 P1 125.8(12) . . ?
C12 C11 P1 119.2(12) . . ?
C13 C12 C11 118.6(16) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 126.0(14) . . ?
C12 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C13 115.1(14) . . ?
C15 C14 H14 122.5 . . ?
C13 C14 H14 122.4 . . ?
C16 C15 C14 117.4(16) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C11 127.8(17) . . ?
C15 C16 H16 116.1 . . ?
C11 C16 H16 116.1 . . ?
C18 C17 C22 124.2(17) . . ?
C18 C17 P1 120.9(16) . . ?
C22 C17 P1 114.9(15) . . ?
C17 C18 C19 118(2) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 125.1(19) . . ?
C19 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C20 C21 C22 122(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 110(2) . . ?
C21 C22 H22 124.8 . . ?
C17 C22 H22 124.8 . . ?
C24 C23 C28 130.1(15) . . ?
C24 C23 P2 115.5(12) . . ?
C28 C23 P2 114.4(13) . . ?
C23 C24 C25 117.0(16) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C24 C25 C26 115.7(18) . . ?
C24 C25 H25 122.2 . . ?
C26 C25 H25 122.2 . . ?
C27 C26 C25 125.7(15) . . ?
C27 C26 H26 117.1 . . ?
C25 C26 H26 117.1 . . ?
C26 C27 C28 121.0(17) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 110.5(17) . . ?
C23 C28 H28 124.7 . . ?
C27 C28 H28 124.7 . . ?
C30 C29 C34 118.0(14) . . ?
C30 C29 P2 121.0(12) . . ?
C34 C29 P2 121.0(11) . . ?
C29 C30 C31 119.1(14) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 122.2(14) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 119.4(15) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 122.1(15) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 119.2(14) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
C36 C35 C40 120.5(13) . . ?
C36 C35 P3 118.5(11) . . ?
C40 C35 P3 121.0(12) . . ?
C35 C36 C37 120.9(15) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 120.8(16) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 119.0(13) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 120.0(14) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 118.7(15) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C46 C41 C42 120.6(15) . . ?
C46 C41 P3 121.1(13) . . ?
C42 C41 P3 118.3(12) . . ?
C43 C42 C41 106.6(16) . . ?
C43 C42 H42 126.7 . . ?
C41 C42 H42 126.7 . . ?
C42 C43 C44 144.2(19) . . ?
C42 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C43 C44 C45 107.3(16) . . ?
C43 C44 H44 126.4 . . ?
C45 C44 H44 126.4 . . ?
C46 C45 C44 116.7(17) . . ?
C46 C45 H45 121.7 . . ?
C44 C45 H45 121.7 . . ?
C41 C46 C45 124.6(17) . . ?
C41 C46 H46 117.7 . . ?
C45 C46 H46 117.7 . . ?
C52 C51 C55 108.3(15) . . ?
C52 C51 P51 119.0(11) . . ?
C55 C51 P51 132.7(12) . . ?
C52 C51 Fe51 68.7(8) . . ?
C55 C51 Fe51 68.3(8) . . ?
P51 C51 Fe51 129.6(9) . . ?
C53 C52 C51 109.1(13) . . ?
C53 C52 P52 134.6(13) . . ?
C51 C52 P52 115.8(12) . . ?
C53 C52 Fe51 71.0(9) . . ?
C51 C52 Fe51 71.0(8) . . ?
P52 C52 Fe51 130.1(9) . . ?
C52 C53 C54 108.8(13) . . ?
C52 C53 Fe51 69.7(9) . . ?
C54 C53 Fe51 69.0(9) . . ?
C52 C53 H53 125.6 . . ?
C54 C53 H53 125.6 . . ?
Fe51 C53 H53 127.3 . . ?
C55 C54 C53 107.5(13) . . ?
C55 C54 Fe51 69.3(9) . . ?
C53 C54 Fe51 69.6(9) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
Fe51 C54 H54 126.5 . . ?
C54 C55 C51 106.1(13) . . ?
C54 C55 Fe51 69.7(9) . . ?
C51 C55 Fe51 70.2(8) . . ?
C54 C55 H55 127.0 . . ?
C51 C55 H55 127.0 . . ?
Fe51 C55 H55 124.7 . . ?
C60 C56 C57 105.9(14) . . ?
C60 C56 P53 128.1(12) . . ?
C57 C56 P53 125.7(11) . . ?
C60 C56 Fe51 70.3(8) . . ?
C57 C56 Fe51 67.1(8) . . ?
P53 C56 Fe51 132.1(8) . . ?
C58 C57 C56 109.5(14) . . ?
C58 C57 Fe51 73.6(9) . . ?
C56 C57 Fe51 69.8(8) . . ?
C58 C57 H57 125.2 . . ?
C56 C57 H57 125.2 . . ?
Fe51 C57 H57 123.0 . . ?
C57 C58 C59 107.7(16) . . ?
C57 C58 Fe51 68.5(10) . . ?
C59 C58 Fe51 67.9(9) . . ?
C57 C58 H58 126.1 . . ?
C59 C58 H58 126.1 . . ?
Fe51 C58 H58 129.1 . . ?
C60 C59 C58 109.2(14) . . ?
C60 C59 Fe51 70.6(9) . . ?
C58 C59 Fe51 71.4(10) . . ?
C60 C59 H59 125.4 . . ?
C58 C59 H59 125.4 . . ?
Fe51 C59 H59 124.2 . . ?
C56 C60 C59 107.5(14) . . ?
C56 C60 Fe51 70.0(9) . . ?
C59 C60 Fe51 68.8(9) . . ?
C56 C60 H60 126.3 . . ?
C59 C60 H60 126.3 . . ?
Fe51 C60 H60 126.5 . . ?
C62 C61 C66 113.8(16) . . ?
C62 C61 P51 124.2(14) . . ?
C66 C61 P51 122.0(15) . . ?
C61 C62 C63 125.5(18) . . ?
C61 C62 H62 117.2 . . ?
C63 C62 H62 117.2 . . ?
C64 C63 C62 121.1(19) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 110.7(17) . . ?
C63 C64 H64 124.6 . . ?
C65 C64 H64 124.6 . . ?
C66 C65 C64 134(2) . . ?
C66 C65 H65 113.2 . . ?
C64 C65 H65 113.2 . . ?
C65 C66 C61 115.2(19) . . ?
C65 C66 H66 122.4 . . ?
C61 C66 H66 122.4 . . ?
C68 C67 C72 115.5(14) . . ?
C68 C67 P51 126.5(14) . . ?
C72 C67 P51 118.0(12) . . ?
C67 C68 C69 121.9(17) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C70 C69 C68 119.2(15) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C71 C70 C69 123.0(15) . . ?
C71 C70 H70 118.5 . . ?
C69 C70 H70 118.5 . . ?
C70 C71 C72 118.3(18) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
C71 C72 C67 122.0(16) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
C78 C73 C74 120.3(15) . . ?
C78 C73 P52 121.3(13) . . ?
C74 C73 P52 118.4(13) . . ?
C73 C74 C75 121.8(16) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C76 C75 C74 119.8(18) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C77 C76 C75 119.2(17) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 123.6(18) . . ?
C76 C77 H77 118.2 . . ?
C78 C77 H77 118.2 . . ?
C73 C78 C77 115.4(17) . . ?
C73 C78 H78 122.3 . . ?
C77 C78 H78 122.3 . . ?
C84 C79 C80 117.5(15) . . ?
C84 C79 P52 123.1(12) . . ?
C80 C79 P52 119.4(13) . . ?
C79 C80 C81 119.1(17) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 122.5(16) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
C81 C82 C83 117.2(16) . . ?
C81 C82 H82 121.4 . . ?
C83 C82 H82 121.4 . . ?
C84 C83 C82 121.9(17) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C79 121.8(16) . . ?
C83 C84 H84 119.1 . . ?
C79 C84 H84 119.1 . . ?
C86 C85 C90 123.5(15) . . ?
C86 C85 P53 119.6(11) . . ?
C90 C85 P53 116.9(13) . . ?
C85 C86 C87 117.7(15) . . ?
C85 C86 H86 121.2 . . ?
C87 C86 H86 121.2 . . ?
C88 C87 C86 122.5(18) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C87 C88 C89 117.3(15) . . ?
C87 C88 H88 121.4 . . ?
C89 C88 H88 121.4 . . ?
C90 C89 C88 122.6(16) . . ?
C90 C89 H89 118.7 . . ?
C88 C89 H89 118.7 . . ?
C89 C90 C85 116.5(17) . . ?
C89 C90 H90 121.8 . . ?
C85 C90 H90 121.8 . . ?
C96 C91 C92 123.5(15) . . ?
C96 C91 P53 123.3(13) . . ?
C92 C91 P53 113.2(11) . . ?
C91 C92 C93 115.0(15) . . ?
C91 C92 H92 122.5 . . ?
C93 C92 H92 122.5 . . ?
C94 C93 C92 121.1(17) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C95 C94 C93 117.5(16) . . ?
C95 C94 H94 121.3 . . ?
C93 C94 H94 121.3 . . ?
C94 C95 C96 127.2(16) . . ?
C94 C95 H95 116.4 . . ?
C96 C95 H95 116.4 . . ?
C91 C96 C95 115.6(16) . . ?
C91 C96 H96 122.2 . . ?
C95 C96 H96 122.2 . . ?
C1 P1 C17 103.4(5) . . ?
C1 P1 C11 104.4(7) . . ?
C17 P1 C11 110.2(7) . . ?
C1 P1 Ni1 106.7(5) . . ?
C17 P1 Ni1 117.6(7) . . ?
C11 P1 Ni1 113.1(2) . . ?
C2 P2 C29 104.5(5) . . ?
C2 P2 C23 102.6(7) . . ?
C29 P2 C23 109.7(6) . . ?
C2 P2 Ni1 108.0(5) . . ?
C29 P2 Ni1 117.5(5) . . ?
C23 P2 Ni1 113.06(18) . . ?
C6 P3 C35 106.1(4) . . ?
C6 P3 C41 104.5(7) . . ?
C35 P3 C41 105.9(6) . . ?
C6 P3 Ni99 114.5(5) . . ?
C35 P3 Ni99 113.1(5) . . ?
C41 P3 Ni99 111.91(18) . . ?
C51 P51 C67 105.5(8) . . ?
C51 P51 C61 110.2(5) . . ?
C67 P51 C61 105.8(7) . . ?
C51 P51 Ni51 106.8(5) . . ?
C67 P51 Ni51 109.73(18) . . ?
C61 P51 Ni51 118.2(6) . . ?
C52 P52 C79 104.8(8) . . ?
C52 P52 C73 102.3(5) . . ?
C79 P52 C73 105.3(5) . . ?
C52 P52 Ni51 106.6(6) . . ?
C79 P52 Ni51 113.7(3) . . ?
C73 P52 Ni51 122.3(5) . . ?
C91 P53 C56 102.8(5) . . ?
C91 P53 C85 109.8(7) . . ?
C56 P53 C85 102.5(7) . . ?
C91 P53 Ni99 112.2(5) . . ?
C56 P53 Ni99 119.7(5) . . ?
C85 P53 Ni99 109.08(19) . . ?
C3 Fe1 C6 111.3(5) . . ?
C3 Fe1 C1 69.7(5) . . ?
C6 Fe1 C1 177.8(6) . . ?
C3 Fe1 C8 179.6(5) . . ?
C6 Fe1 C8 68.4(5) . . ?
C1 Fe1 C8 110.6(5) . . ?
C3 Fe1 C7 138.2(5) . . ?
C6 Fe1 C7 40.5(6) . . ?
C1 Fe1 C7 137.5(6) . . ?
C8 Fe1 C7 41.4(5) . . ?
C3 Fe1 C9 139.9(6) . . ?
C6 Fe1 C9 68.4(5) . . ?
C1 Fe1 C9 112.1(6) . . ?
C8 Fe1 C9 40.3(6) . . ?
C7 Fe1 C9 69.0(6) . . ?
C3 Fe1 C5 66.8(6) . . ?
C6 Fe1 C5 136.7(6) . . ?
C1 Fe1 C5 41.6(5) . . ?
C8 Fe1 C5 113.2(6) . . ?
C7 Fe1 C5 110.4(6) . . ?
C9 Fe1 C5 142.1(6) . . ?
C3 Fe1 C4 40.1(6) . . ?
C6 Fe1 C4 110.6(5) . . ?
C1 Fe1 C4 68.8(5) . . ?
C8 Fe1 C4 139.7(6) . . ?
C7 Fe1 C4 110.4(6) . . ?
C9 Fe1 C4 179.1(5) . . ?
C5 Fe1 C4 38.7(5) . . ?
C3 Fe1 C2 40.8(5) . . ?
C6 Fe1 C2 140.2(5) . . ?
C1 Fe1 C2 41.7(5) . . ?
C8 Fe1 C2 139.6(5) . . ?
C7 Fe1 C2 178.3(6) . . ?
C9 Fe1 C2 112.7(6) . . ?
C5 Fe1 C2 68.0(5) . . ?
C4 Fe1 C2 67.9(5) . . ?
C3 Fe1 C10 110.9(5) . . ?
C6 Fe1 C10 41.3(6) . . ?
C1 Fe1 C10 140.4(6) . . ?
C8 Fe1 C10 69.1(6) . . ?
C7 Fe1 C10 69.7(6) . . ?
C9 Fe1 C10 41.1(5) . . ?
C5 Fe1 C10 176.8(5) . . ?
C4 Fe1 C10 138.1(5) . . ?
C2 Fe1 C10 111.9(6) . . ?
C57 Fe51 C59 66.9(6) . . ?
C57 Fe51 C52 176.2(6) . . ?
C59 Fe51 C52 115.5(6) . . ?
C57 Fe51 C55 106.6(6) . . ?
C59 Fe51 C55 137.1(7) . . ?
C52 Fe51 C55 69.6(6) . . ?
C57 Fe51 C54 109.0(6) . . ?
C59 Fe51 C54 175.4(6) . . ?
C52 Fe51 C54 68.5(6) . . ?
C55 Fe51 C54 41.0(6) . . ?
C57 Fe51 C56 43.1(6) . . ?
C59 Fe51 C56 67.5(6) . . ?
C52 Fe51 C56 140.1(6) . . ?
C55 Fe51 C56 137.7(6) . . ?
C54 Fe51 C56 111.2(6) . . ?
C57 Fe51 C53 140.4(6) . . ?
C59 Fe51 C53 143.1(6) . . ?
C52 Fe51 C53 39.3(6) . . ?
C55 Fe51 C53 69.2(6) . . ?
C54 Fe51 C53 41.5(5) . . ?
C56 Fe51 C53 113.0(6) . . ?
C57 Fe51 C60 69.0(6) . . ?
C59 Fe51 C60 40.6(6) . . ?
C52 Fe51 C60 114.8(5) . . ?
C55 Fe51 C60 175.4(6) . . ?
C54 Fe51 C60 140.8(6) . . ?
C56 Fe51 C60 39.7(5) . . ?
C53 Fe51 C60 114.9(6) . . ?
C57 Fe51 C51 136.5(6) . . ?
C59 Fe51 C51 113.1(7) . . ?
C52 Fe51 C51 40.3(6) . . ?
C55 Fe51 C51 41.5(5) . . ?
C54 Fe51 C51 68.2(6) . . ?
C56 Fe51 C51 179.2(6) . . ?
C53 Fe51 C51 66.9(6) . . ?
C60 Fe51 C51 141.1(6) . . ?
C57 Fe51 C58 37.9(6) . . ?
C59 Fe51 C58 40.7(6) . . ?
C52 Fe51 C58 142.1(7) . . ?
C55 Fe51 C58 107.5(7) . . ?
C54 Fe51 C58 134.7(6) . . ?
C56 Fe51 C58 68.0(6) . . ?
C53 Fe51 C58 176.2(6) . . ?
C60 Fe51 C58 68.4(6) . . ?
C51 Fe51 C58 112.0(7) . . ?
P2 Ni1 P1 90.84(16) . . ?
P2 Ni1 Br1 178.12(15) . . ?
P1 Ni1 Br1 88.49(13) . . ?
P2 Ni1 Br2 86.41(13) . . ?
P1 Ni1 Br2 176.26(15) . . ?
Br1 Ni1 Br2 94.18(9) . . ?
P52 Ni51 P51 89.25(17) . . ?
P52 Ni51 Br52 89.30(12) . . ?
P51 Ni51 Br52 178.51(17) . . ?
P52 Ni51 Br51 174.86(14) . . ?
P51 Ni51 Br51 88.18(14) . . ?
Br52 Ni51 Br51 93.25(10) . . ?
P53 Ni99 P3 108.86(16) . . ?
P53 Ni99 Br98 106.49(13) . . ?
P3 Ni99 Br98 100.54(12) . . ?
P53 Ni99 Br99 100.26(13) . . ?
P3 Ni99 Br99 111.01(12) . . ?
Br98 Ni99 Br99 128.78(11) . . ?
O101 C101 C102 147(2) . . ?
O101 C101 H10A 100.1 . . ?
C102 C101 H10A 100.1 . . ?
O101 C101 H10B 100.1 . . ?
C102 C101 H10B 100.1 . . ?
H10A C101 H10B 104.2 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
O101 C103 C104 123.3(19) . . ?
O101 C103 H10F 106.5 . . ?
C104 C103 H10F 106.5 . . ?
O101 C103 H10G 106.5 . . ?
C104 C103 H10G 106.5 . . ?
H10F C103 H10G 106.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C101 O101 C103 120.8(16) . . ?
O201 C201 C202 112(2) . . ?
O201 C201 H20A 109.3 . . ?
C202 C201 H20A 109.3 . . ?
O201 C201 H20B 109.3 . . ?
C202 C201 H20B 109.3 . . ?
H20A C201 H20B 107.9 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 O201 134(2) . . ?
C204 C203 H20F 103.8 . . ?
O201 C203 H20F 103.8 . . ?
C204 C203 H20G 103.9 . . ?
O201 C203 H20G 103.8 . . ?
H20F C203 H20G 105.4 . . ?
C203 C204 H20H 109.4 . . ?
C203 C204 H20I 109.6 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.4 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C203 O201 C201 106.5(16) . . ?
O211 C211 C212 106.6(14) . . ?
O211 C211 H21A 110.4 . . ?
C212 C211 H21A 110.4 . . ?
O211 C211 H21B 110.4 . . ?
C212 C211 H21B 110.4 . . ?
H21A C211 H21B 108.6 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.4 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
O211 C213 C214 96.1(13) . . ?
O211 C213 H21F 112.5 . . ?
C214 C213 H21F 112.5 . . ?
O211 C213 H21G 112.5 . . ?
C214 C213 H21G 112.5 . . ?
H21F C213 H21G 110.1 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C211 O211 C213 106.8(15) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    4.052
_refine_diff_density_min   -2.011
_refine_diff_density_rms    0.397
