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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_4Ph
_database_code_depnum_ccdc_archive 'CCDC 872062'
#TrackingRef 'Katya_sacha_pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H37 Fe P Rh S, B F4, C H2 Cl2'
_chemical_formula_sum            'C38 H39 B Cl2 F4 Fe P Rh S'
_chemical_formula_weight         875.19

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

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

_cell_length_a                   26.321(5)
_cell_length_b                   9.652(5)
_cell_length_c                   14.209(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3610(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    10818
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      28.37

_exptl_crystal_description       flattened
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_min  0.77267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Agilent Technologies, 2010)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      180(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  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.2632
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19753
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.36
_reflns_number_total             7239
_reflns_number_gt                6392
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2010)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97


_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.0260P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_number_reflns         7250
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Rh1 Rh 0.384303(10) 0.64444(2) 0.20702(2) 0.02403(8) Uani 1 1 d . . .
Fe1 Fe 0.28050(2) 0.32673(6) 0.12731(4) 0.02531(12) Uani 1 1 d . . .
S1 S 0.30242(4) 0.64213(9) 0.27074(7) 0.0257(2) Uani 1 1 d . . .
P1 P 0.39528(4) 0.41313(9) 0.23487(7) 0.0224(2) Uani 1 1 d . . .
C1 C 0.33770(14) 0.3159(3) 0.2220(3) 0.0247(8) Uani 1 1 d . . .
C2 C 0.29146(15) 0.3573(4) 0.2670(3) 0.0232(8) Uani 1 1 d . . .
C3 C 0.25544(16) 0.2493(4) 0.2531(3) 0.0309(9) Uani 1 1 d . . .
H3 H 0.2214 0.2488 0.2751 0.037 Uiso 1 1 d R . .
C4 C 0.27891(15) 0.1441(4) 0.2014(4) 0.0343(8) Uani 1 1 d . . .
H4 H 0.2633 0.0596 0.1829 0.041 Uiso 1 1 d R . .
C5 C 0.32894(16) 0.1827(4) 0.1812(3) 0.0280(8) Uani 1 1 d . . .
H5 H 0.3528 0.1297 0.1463 0.034 Uiso 1 1 d R . .
C6 C 0.29882(19) 0.4651(5) 0.0239(3) 0.0405(11) Uani 1 1 d . . .
H6 H 0.3292 0.5182 0.0204 0.049 Uiso 1 1 d R . .
C7 C 0.2913(2) 0.3299(5) -0.0144(3) 0.0427(11) Uani 1 1 d . . .
H7 H 0.3156 0.2763 -0.0479 0.051 Uiso 1 1 d R . .
C8 C 0.2411(2) 0.2911(5) 0.0070(3) 0.0444(12) Uani 1 1 d . . .
H8 H 0.2255 0.2060 -0.0102 0.053 Uiso 1 1 d R . .
C9 C 0.21801(19) 0.3965(5) 0.0571(3) 0.0403(10) Uani 1 1 d . . .
H9 H 0.1842 0.3960 0.0804 0.048 Uiso 1 1 d R . .
C10 C 0.2536(2) 0.5054(4) 0.0678(3) 0.0384(10) Uani 1 1 d . . .
H10 H 0.2477 0.5909 0.0991 0.046 Uiso 1 1 d R . .
C11 C 0.38771(18) 0.8743(4) 0.2190(5) 0.0445(14) Uani 1 1 d . . .
H11 H 0.3651 0.9127 0.2691 0.053 Uiso 1 1 d R . .
C12 C 0.3626(2) 0.8426(4) 0.1375(4) 0.0434(11) Uani 1 1 d . . .
H12 H 0.3254 0.8627 0.1394 0.052 Uiso 1 1 d R . .
C13 C 0.3846(2) 0.8430(5) 0.0403(4) 0.0544(14) Uani 1 1 d . . .
H13A H 0.3859 0.9396 0.0170 0.065 Uiso 1 1 calc R . .
H13B H 0.3619 0.7900 -0.0020 0.065 Uiso 1 1 calc R . .
C14 C 0.4378(2) 0.7805(5) 0.0362(3) 0.0470(12) Uani 1 1 d . . .
H14A H 0.4445 0.7480 -0.0286 0.056 Uiso 1 1 calc R . .
H14B H 0.4630 0.8534 0.0513 0.056 Uiso 1 1 calc R . .
C15 C 0.44475(18) 0.6603(4) 0.1039(3) 0.0373(10) Uani 1 1 d . . .
H15 H 0.4529 0.5706 0.0720 0.045 Uiso 1 1 d R . .
C16 C 0.46480(15) 0.6708(4) 0.1942(4) 0.0354(10) Uani 1 1 d . . .
H16 H 0.4852 0.5886 0.2145 0.042 Uiso 1 1 d R . .
C17 C 0.4788(2) 0.8033(5) 0.2432(4) 0.0524(13) Uani 1 1 d . . .
H17A H 0.5129 0.8325 0.2214 0.063 Uiso 1 1 calc R . .
H17B H 0.4811 0.7850 0.3117 0.063 Uiso 1 1 calc R . .
C18 C 0.4421(2) 0.9211(4) 0.2276(4) 0.0563(15) Uani 1 1 d . . .
H18A H 0.4449 0.9869 0.2807 0.068 Uiso 1 1 calc R . .
H18B H 0.4519 0.9710 0.1695 0.068 Uiso 1 1 calc R . .
C111 C 0.41113(15) 0.3755(4) 0.3577(3) 0.0250(8) Uani 1 1 d . . .
C112 C 0.39661(16) 0.2510(4) 0.3974(3) 0.0336(9) Uani 1 1 d . . .
H112 H 0.3805 0.1824 0.3598 0.040 Uiso 1 1 calc R . .
C113 C 0.40555(18) 0.2260(5) 0.4928(3) 0.0412(11) Uani 1 1 d . . .
H113 H 0.3951 0.1411 0.5206 0.049 Uiso 1 1 calc R . .
C114 C 0.42969(18) 0.3251(5) 0.5463(3) 0.0439(11) Uani 1 1 d . . .
H114 H 0.4357 0.3083 0.6113 0.053 Uiso 1 1 calc R . .
C115 C 0.44508(17) 0.4476(5) 0.5068(3) 0.0421(11) Uani 1 1 d . . .
H115 H 0.4621 0.5151 0.5439 0.050 Uiso 1 1 calc R . .
C116 C 0.43563(15) 0.4723(4) 0.4122(3) 0.0298(9) Uani 1 1 d . . .
H116 H 0.4462 0.5572 0.3848 0.036 Uiso 1 1 calc R . .
C121 C 0.44147(15) 0.3173(4) 0.1662(3) 0.0263(8) Uani 1 1 d . . .
C122 C 0.48747(14) 0.2753(4) 0.2041(4) 0.0328(8) Uani 1 1 d . . .
H122 H 0.4954 0.2962 0.2677 0.039 Uiso 1 1 calc R . .
C123 C 0.52199(16) 0.2027(4) 0.1489(4) 0.0436(12) Uani 1 1 d . . .
H123 H 0.5535 0.1749 0.1754 0.052 Uiso 1 1 calc R . .
C124 C 0.51152(19) 0.1708(4) 0.0582(4) 0.0431(11) Uani 1 1 d . . .
H124 H 0.5354 0.1202 0.0217 0.052 Uiso 1 1 calc R . .
C125 C 0.46548(18) 0.2126(5) 0.0185(3) 0.0402(10) Uani 1 1 d . . .
H125 H 0.4577 0.1897 -0.0449 0.048 Uiso 1 1 calc R . .
C126 C 0.43128(18) 0.2873(5) 0.0721(3) 0.0354(10) Uani 1 1 d . . .
H126 H 0.4005 0.3186 0.0445 0.042 Uiso 1 1 calc R . .
C21 C 0.28422(17) 0.4809(4) 0.3273(3) 0.0301(9) Uani 1 1 d . . .
H21A H 0.3045 0.4694 0.3855 0.036 Uiso 1 1 calc R . .
H21B H 0.2480 0.4866 0.3459 0.036 Uiso 1 1 calc R . .
C22 C 0.30083(16) 0.7497(4) 0.3729(3) 0.0288(8) Uani 1 1 d . . .
C23 C 0.26035(17) 0.8385(4) 0.3846(4) 0.0408(11) Uani 1 1 d . . .
H23 H 0.2343 0.8439 0.3385 0.049 Uiso 1 1 calc R . .
C24 C 0.2582(2) 0.9198(5) 0.4648(5) 0.0560(15) Uani 1 1 d . . .
H24 H 0.2303 0.9807 0.4742 0.067 Uiso 1 1 calc R . .
C25 C 0.2957(2) 0.9130(6) 0.5300(4) 0.0569(15) Uani 1 1 d . . .
H25 H 0.2944 0.9710 0.5840 0.068 Uiso 1 1 calc R . .
C26 C 0.3352(2) 0.8236(5) 0.5187(4) 0.0481(12) Uani 1 1 d . . .
H26 H 0.3609 0.8184 0.5654 0.058 Uiso 1 1 calc R . .
C27 C 0.33820(19) 0.7409(5) 0.4405(3) 0.0410(10) Uani 1 1 d . . .
H27 H 0.3658 0.6783 0.4330 0.049 Uiso 1 1 calc R . .
B1 B 0.1251(2) 0.0517(6) 0.2830(5) 0.0479(14) Uani 1 1 d . . .
F11 F 0.08318(16) -0.0111(5) 0.3185(3) 0.1001(14) Uani 1 1 d . . .
F12 F 0.1629(2) -0.0284(6) 0.2635(6) 0.166(3) Uani 1 1 d . . .
F13 F 0.1154(3) 0.1339(12) 0.2197(7) 0.239(6) Uani 1 1 d . . .
F14 F 0.1422(3) 0.1268(10) 0.3533(5) 0.222(5) Uani 1 1 d . . .
C100 C 0.1200(5) 0.4894(13) 0.2748(10) 0.161(6) Uani 1 1 d . . .
H10A H 0.1440 0.4140 0.2911 0.193 Uiso 1 1 calc R . .
H10B H 0.1050 0.4658 0.2129 0.193 Uiso 1 1 calc R . .
Cl1 Cl 0.07140(7) 0.4870(2) 0.35716(14) 0.0852(5) Uani 1 1 d . . .
Cl2 Cl 0.15175(9) 0.6251(3) 0.2620(2) 0.1402(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.02794(14) 0.01656(12) 0.02759(14) 0.00277(14) 0.00534(15) 0.00011(10)
Fe1 0.0303(3) 0.0226(2) 0.0231(3) 0.0014(2) -0.0057(2) -0.0005(2)
S1 0.0283(5) 0.0236(4) 0.0252(5) -0.0003(4) 0.0028(4) 0.0007(4)
P1 0.0250(5) 0.0179(4) 0.0242(5) 0.0015(3) -0.0001(4) 0.0008(3)
C1 0.0318(19) 0.0211(15) 0.021(2) 0.0009(14) -0.0058(16) 0.0013(13)
C2 0.026(2) 0.0236(18) 0.0198(18) 0.0024(14) -0.0010(16) -0.0047(14)
C3 0.032(2) 0.032(2) 0.029(2) 0.0057(16) -0.0011(17) -0.0102(17)
C4 0.044(2) 0.0215(15) 0.037(2) 0.0023(18) -0.012(3) -0.0093(15)
C5 0.036(2) 0.0228(17) 0.025(2) 0.0033(14) -0.0058(16) 0.0029(15)
C6 0.045(3) 0.047(3) 0.030(2) 0.018(2) -0.010(2) -0.007(2)
C7 0.058(3) 0.052(3) 0.0184(19) 0.001(2) -0.0077(19) 0.020(2)
C8 0.059(3) 0.037(2) 0.037(2) 0.000(2) -0.027(2) -0.003(2)
C9 0.037(2) 0.052(3) 0.032(2) 0.006(2) -0.0119(19) -0.001(2)
C10 0.053(3) 0.032(2) 0.030(2) 0.0047(18) -0.016(2) 0.007(2)
C11 0.055(3) 0.0134(15) 0.066(4) 0.002(2) 0.026(3) 0.0002(15)
C12 0.053(3) 0.0233(19) 0.054(3) 0.018(2) 0.012(3) 0.0106(19)
C13 0.066(4) 0.044(3) 0.054(3) 0.028(2) 0.013(3) 0.004(2)
C14 0.061(3) 0.039(2) 0.041(3) 0.011(2) 0.020(2) 0.000(2)
C15 0.038(2) 0.032(2) 0.042(3) 0.0046(18) 0.016(2) 0.0008(17)
C16 0.0280(19) 0.0322(19) 0.046(3) 0.004(2) 0.010(2) -0.0046(14)
C17 0.047(3) 0.050(3) 0.060(3) -0.001(2) 0.005(2) -0.023(2)
C18 0.074(3) 0.029(2) 0.066(4) -0.007(2) 0.022(3) -0.015(2)
C111 0.0236(19) 0.0270(18) 0.0244(19) 0.0015(15) -0.0016(15) 0.0055(15)
C112 0.034(2) 0.034(2) 0.033(2) 0.0062(18) -0.0043(18) -0.0004(17)
C113 0.040(2) 0.045(2) 0.039(3) 0.017(2) -0.008(2) -0.001(2)
C114 0.036(3) 0.065(3) 0.031(2) 0.010(2) -0.007(2) 0.008(2)
C115 0.033(2) 0.052(3) 0.041(3) -0.004(2) -0.009(2) 0.002(2)
C116 0.022(2) 0.035(2) 0.033(2) -0.0018(17) -0.0025(17) 0.0024(16)
C121 0.027(2) 0.0189(16) 0.0327(19) 0.0018(15) 0.0026(16) 0.0006(14)
C122 0.0319(19) 0.0304(17) 0.0362(19) 0.003(2) -0.002(2) 0.0021(14)
C123 0.027(2) 0.038(2) 0.066(4) 0.015(2) 0.010(2) 0.0077(18)
C124 0.041(3) 0.035(2) 0.054(3) 0.001(2) 0.019(2) 0.0055(19)
C125 0.047(3) 0.037(2) 0.037(2) -0.0040(19) 0.010(2) 0.004(2)
C126 0.036(2) 0.037(2) 0.034(2) 0.0000(19) 0.0013(19) 0.0084(18)
C21 0.035(2) 0.033(2) 0.0218(19) 0.0030(16) 0.0075(17) -0.0065(17)
C22 0.031(2) 0.0231(18) 0.032(2) -0.0013(16) 0.0086(18) 0.0000(15)
C23 0.033(2) 0.030(2) 0.059(3) -0.006(2) 0.006(2) 0.0020(17)
C24 0.040(3) 0.044(2) 0.084(4) -0.023(3) 0.013(3) 0.008(2)
C25 0.057(3) 0.057(3) 0.056(3) -0.030(3) 0.021(3) -0.007(3)
C26 0.055(3) 0.047(3) 0.042(3) -0.013(2) -0.005(2) 0.003(2)
C27 0.046(3) 0.036(2) 0.041(2) -0.0058(19) 0.000(2) 0.011(2)
B1 0.035(3) 0.042(3) 0.067(4) 0.002(3) -0.007(3) 0.001(2)
F11 0.072(3) 0.126(4) 0.102(3) -0.007(3) -0.003(2) -0.032(3)
F12 0.108(4) 0.126(4) 0.265(8) 0.049(5) 0.050(5) 0.058(3)
F13 0.157(6) 0.380(13) 0.178(7) 0.193(8) 0.040(5) 0.113(7)
F14 0.218(8) 0.306(10) 0.143(5) -0.126(7) 0.066(6) -0.188(8)
C100 0.146(10) 0.154(11) 0.181(13) -0.084(10) 0.034(9) -0.028(8)
Cl1 0.0688(10) 0.1114(14) 0.0753(10) 0.0210(10) 0.0158(8) 0.0138(10)
Cl2 0.0801(14) 0.133(2) 0.208(3) 0.074(2) 0.0033(17) -0.0240(13)

_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
Rh1 C16 2.142(4) . ?
Rh1 C15 2.169(4) . ?
Rh1 C11 2.227(4) . ?
Rh1 C12 2.227(4) . ?
Rh1 P1 2.2858(15) . ?
Rh1 S1 2.3378(11) . ?
Fe1 C1 2.022(4) . ?
Fe1 C2 2.028(4) . ?
Fe1 C8 2.029(4) . ?
Fe1 C7 2.033(5) . ?
Fe1 C5 2.036(4) . ?
Fe1 C9 2.038(4) . ?
Fe1 C6 2.043(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C10 2.048(4) . ?
Fe1 C4 2.053(4) . ?
S1 C22 1.785(4) . ?
S1 C21 1.816(4) . ?
P1 C1 1.792(4) . ?
P1 C121 1.813(4) . ?
P1 C111 1.831(4) . ?
C1 C5 1.429(5) . ?
C1 C2 1.432(5) . ?
C2 C3 1.423(5) . ?
C2 C21 1.481(5) . ?
C3 C4 1.397(6) . ?
C4 C5 1.398(6) . ?
C6 C10 1.400(7) . ?
C6 C7 1.427(6) . ?
C7 C8 1.407(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.415(7) . ?
C11 C12 1.368(8) . ?
C11 C18 1.506(7) . ?
C12 C13 1.496(8) . ?
C13 C14 1.526(7) . ?
C14 C15 1.518(6) . ?
C15 C16 1.391(7) . ?
C16 C17 1.503(6) . ?
C17 C18 1.507(8) . ?
C111 C116 1.374(6) . ?
C111 C112 1.382(6) . ?
C112 C113 1.397(6) . ?
C113 C114 1.377(7) . ?
C114 C115 1.370(7) . ?
C115 C116 1.387(6) . ?
C121 C122 1.386(6) . ?
C121 C126 1.395(6) . ?
C122 C123 1.389(6) . ?
C123 C124 1.354(7) . ?
C124 C125 1.396(7) . ?
C125 C126 1.382(6) . ?
C22 C27 1.377(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.385(8) . ?
C24 C25 1.355(8) . ?
C25 C26 1.360(7) . ?
C26 C27 1.370(6) . ?
B1 F13 1.225(8) . ?
B1 F12 1.291(8) . ?
B1 F14 1.314(8) . ?
B1 F11 1.356(7) . ?
C100 Cl2 1.565(11) . ?
C100 Cl1 1.735(11) . ?

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
C16 Rh1 C15 37.65(19) . . ?
C16 Rh1 C11 81.28(16) . . ?
C15 Rh1 C11 87.24(18) . . ?
C16 Rh1 C12 96.52(18) . . ?
C15 Rh1 C12 80.07(18) . . ?
C11 Rh1 C12 35.8(2) . . ?
C16 Rh1 P1 90.33(10) . . ?
C15 Rh1 P1 95.34(12) . . ?
C11 Rh1 P1 162.71(18) . . ?
C12 Rh1 P1 161.44(15) . . ?
C16 Rh1 S1 161.11(14) . . ?
C15 Rh1 S1 159.85(13) . . ?
C11 Rh1 S1 90.98(13) . . ?
C12 Rh1 S1 86.79(14) . . ?
P1 Rh1 S1 92.30(3) . . ?
C1 Fe1 C2 41.42(15) . . ?
C1 Fe1 C8 158.81(18) . . ?
C2 Fe1 C8 157.29(19) . . ?
C1 Fe1 C7 123.72(19) . . ?
C2 Fe1 C7 161.29(18) . . ?
C8 Fe1 C7 40.5(2) . . ?
C1 Fe1 C5 41.23(14) . . ?
C2 Fe1 C5 69.04(15) . . ?
C8 Fe1 C5 121.39(17) . . ?
C7 Fe1 C5 107.14(17) . . ?
C1 Fe1 C9 160.69(17) . . ?
C2 Fe1 C9 123.08(18) . . ?
C8 Fe1 C9 39.8(2) . . ?
C7 Fe1 C9 67.9(2) . . ?
C5 Fe1 C9 156.23(17) . . ?
C1 Fe1 C6 109.67(17) . . ?
C2 Fe1 C6 125.12(17) . . ?
C8 Fe1 C6 68.01(19) . . ?
C7 Fe1 C6 40.99(18) . . ?
C5 Fe1 C6 124.67(18) . . ?
C9 Fe1 C6 67.83(19) . . ?
C1 Fe1 C3 68.90(16) . . ?
C2 Fe1 C3 40.88(15) . . ?
C8 Fe1 C3 120.62(19) . . ?
C7 Fe1 C3 156.25(18) . . ?
C5 Fe1 C3 67.93(17) . . ?
C9 Fe1 C3 106.73(19) . . ?
C6 Fe1 C3 160.52(18) . . ?
C1 Fe1 C10 125.20(16) . . ?
C2 Fe1 C10 109.34(17) . . ?
C8 Fe1 C10 67.54(18) . . ?
C7 Fe1 C10 68.08(18) . . ?
C5 Fe1 C10 161.32(19) . . ?
C9 Fe1 C10 40.54(19) . . ?
C6 Fe1 C10 40.01(19) . . ?
C3 Fe1 C10 123.84(19) . . ?
C1 Fe1 C4 68.25(15) . . ?
C2 Fe1 C4 68.03(18) . . ?
C8 Fe1 C4 106.02(19) . . ?
C7 Fe1 C4 121.6(2) . . ?
C5 Fe1 C4 39.99(15) . . ?
C9 Fe1 C4 121.21(18) . . ?
C6 Fe1 C4 159.1(2) . . ?
C3 Fe1 C4 39.84(18) . . ?
C10 Fe1 C4 158.09(19) . . ?
C22 S1 C21 97.59(18) . . ?
C22 S1 Rh1 109.33(14) . . ?
C21 S1 Rh1 115.02(14) . . ?
C1 P1 C121 104.18(17) . . ?
C1 P1 C111 100.73(17) . . ?
C121 P1 C111 105.02(18) . . ?
C1 P1 Rh1 112.78(12) . . ?
C121 P1 Rh1 119.33(12) . . ?
C111 P1 Rh1 112.80(12) . . ?
C5 C1 C2 107.2(3) . . ?
C5 C1 P1 130.5(3) . . ?
C2 C1 P1 121.8(3) . . ?
C5 C1 Fe1 69.9(2) . . ?
C2 C1 Fe1 69.5(2) . . ?
P1 C1 Fe1 132.10(19) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 C21 125.8(4) . . ?
C1 C2 C21 126.4(3) . . ?
C3 C2 Fe1 70.3(2) . . ?
C1 C2 Fe1 69.1(2) . . ?
C21 C2 Fe1 131.7(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Fe1 70.4(3) . . ?
C2 C3 Fe1 68.9(2) . . ?
C3 C4 C5 109.3(3) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 Fe1 69.3(2) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 70.7(2) . . ?
C1 C5 Fe1 68.9(2) . . ?
C10 C6 C7 107.8(4) . . ?
C10 C6 Fe1 70.2(2) . . ?
C7 C6 Fe1 69.1(2) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 Fe1 69.6(3) . . ?
C6 C7 Fe1 69.9(2) . . ?
C9 C8 C7 109.1(4) . . ?
C9 C8 Fe1 70.4(3) . . ?
C7 C8 Fe1 69.9(3) . . ?
C8 C9 C10 108.1(5) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 70.1(3) . . ?
C6 C10 C9 108.0(4) . . ?
C6 C10 Fe1 69.8(2) . . ?
C9 C10 Fe1 69.4(3) . . ?
C12 C11 C18 126.5(5) . . ?
C12 C11 Rh1 72.1(2) . . ?
C18 C11 Rh1 110.1(3) . . ?
C11 C12 C13 126.5(5) . . ?
C11 C12 Rh1 72.1(2) . . ?
C13 C12 Rh1 108.2(3) . . ?
C12 C13 C14 112.8(4) . . ?
C15 C14 C13 112.9(4) . . ?
C16 C15 C14 125.0(4) . . ?
C16 C15 Rh1 70.1(2) . . ?
C14 C15 Rh1 113.1(3) . . ?
C15 C16 C17 125.7(4) . . ?
C15 C16 Rh1 72.2(2) . . ?
C17 C16 Rh1 107.7(3) . . ?
C16 C17 C18 114.6(4) . . ?
C11 C18 C17 113.2(4) . . ?
C116 C111 C112 119.4(4) . . ?
C116 C111 P1 120.6(3) . . ?
C112 C111 P1 119.9(3) . . ?
C111 C112 C113 120.0(4) . . ?
C114 C113 C112 119.6(4) . . ?
C115 C114 C113 120.6(4) . . ?
C114 C115 C116 119.5(4) . . ?
C111 C116 C115 120.9(4) . . ?
C122 C121 C126 118.7(4) . . ?
C122 C121 P1 121.7(3) . . ?
C126 C121 P1 119.6(3) . . ?
C121 C122 C123 120.0(5) . . ?
C124 C123 C122 121.2(4) . . ?
C123 C124 C125 119.7(4) . . ?
C126 C125 C124 119.6(4) . . ?
C125 C126 C121 120.8(4) . . ?
C2 C21 S1 113.6(3) . . ?
C27 C22 C23 120.4(4) . . ?
C27 C22 S1 121.0(3) . . ?
C23 C22 S1 118.6(4) . . ?
C22 C23 C24 118.9(5) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C25 C26 120.4(5) . . ?
C25 C26 C27 120.7(5) . . ?
C26 C27 C22 119.2(4) . . ?
F13 B1 F12 113.0(8) . . ?
F13 B1 F14 105.7(9) . . ?
F12 B1 F14 103.3(7) . . ?
F13 B1 F11 113.2(6) . . ?
F12 B1 F11 116.0(6) . . ?
F14 B1 F11 104.0(6) . . ?
Cl2 C100 Cl1 118.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.070


data_4Bz
_database_code_depnum_ccdc_archive 'CCDC 872063'
#TrackingRef 'Katya_sacha_pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H39 Fe P Rh S, B F4, C H2 Cl2'
_chemical_formula_sum            'C39 H41 B Cl2 F4 Fe P Rh S'
_chemical_formula_weight         889.22

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'
Fe Fe 0.3463 0.8444 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   11.5390(8)
_cell_length_b                   12.8367(8)
_cell_length_c                   13.5655(8)
_cell_angle_alpha                108.445(6)
_cell_angle_beta                 101.880(5)
_cell_angle_gamma                98.703(5)
_cell_volume                     1813.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    25135
_cell_measurement_theta_min      3.1935
_cell_measurement_theta_max      29.1627

_exptl_crystal_description       box
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_min  0.77764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm,
CrysAlisPro (Agilent Technologies, 2010).
;

_exptl_special_details           ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14216
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7393
_reflns_number_gt                5007
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  Shelxl-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+5.7661P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7406
_refine_ls_number_parameters     451
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.036
_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
Rh1 Rh 0.32308(3) 0.15671(3) 0.72676(3) 0.02677(12) Uani 1 1 d U . .
Fe1 Fe 0.16457(5) -0.05792(5) 0.87940(5) 0.02484(15) Uani 1 1 d U . .
P1 P 0.33155(10) 0.20131(8) 0.90505(8) 0.0231(2) Uani 1 1 d U . .
S1 S 0.36082(9) -0.01997(8) 0.70822(8) 0.0242(2) Uani 1 1 d U . .
C1 C 0.3033(4) 0.0842(3) 0.9464(3) 0.0221(7) Uani 1 1 d U . .
C2 C 0.3486(3) -0.0139(3) 0.9083(3) 0.0218(7) Uani 1 1 d U . .
C3 C 0.3157(4) -0.0855(3) 0.9631(3) 0.0256(8) Uani 1 1 d U . .
H3 H 0.3339 -0.1572 0.9538 0.031 Uiso 1 1 calc R . .
C4 C 0.2514(4) -0.0323(4) 1.0340(3) 0.0286(8) Uani 1 1 d U . .
H4 H 0.2187 -0.0623 1.0808 0.034 Uiso 1 1 calc R . .
C5 C 0.2434(4) 0.0716(4) 1.0245(3) 0.0271(8) Uani 1 1 d U . .
H5 H 0.2045 0.1245 1.0634 0.032 Uiso 1 1 calc R . .
C6 C 0.0455(4) -0.0580(5) 0.7472(4) 0.0440(11) Uani 1 1 d U . .
H6 H 0.0553 -0.0023 0.7153 0.053 Uiso 1 1 calc R . .
C7 C -0.0125(4) -0.0540(5) 0.8280(5) 0.0439(11) Uani 1 1 d U . .
H7 H -0.0499 0.0040 0.8606 0.053 Uiso 1 1 calc R . .
C8 C -0.0054(4) -0.1518(5) 0.8524(5) 0.0461(11) Uani 1 1 d U . .
H8 H -0.0370 -0.1717 0.9051 0.055 Uiso 1 1 calc R . .
C9 C 0.0556(5) -0.2141(4) 0.7865(5) 0.0471(12) Uani 1 1 d U . .
H9 H 0.0733 -0.2842 0.7860 0.057 Uiso 1 1 calc R . .
C10 C 0.0869(5) -0.1564(5) 0.7207(4) 0.0470(12) Uani 1 1 d U . .
H10 H 0.1290 -0.1802 0.6673 0.056 Uiso 1 1 calc R . .
C11 C 0.4046(5) 0.1759(4) 0.5979(4) 0.0382(10) Uani 1 1 d U . .
H11 H 0.4731 0.1374 0.5901 0.046 Uiso 1 1 calc R . .
C12 C 0.2931(5) 0.1058(4) 0.5479(4) 0.0420(11) Uani 1 1 d U . .
H12 H 0.2941 0.0254 0.5102 0.050 Uiso 1 1 calc R . .
C13 C 0.1807(8) 0.1391(8) 0.5046(6) 0.087(2) Uani 1 1 d U . .
H13A H 0.1954 0.1700 0.4489 0.104 Uiso 1 1 calc R . .
H13B H 0.1145 0.0698 0.4680 0.104 Uiso 1 1 calc R . .
C14 C 0.1384(10) 0.2183(11) 0.5785(7) 0.126(4) Uani 1 1 d U . .
H14A H 0.0512 0.1859 0.5677 0.151 Uiso 1 1 calc R . .
H14B H 0.1426 0.2861 0.5582 0.151 Uiso 1 1 calc R . .
C15 C 0.1993(7) 0.2571(7) 0.6962(5) 0.0685(17) Uani 1 1 d U . .
H15 H 0.1414 0.2646 0.7423 0.082 Uiso 1 1 calc R . .
C16 C 0.3135(8) 0.3275(5) 0.7479(5) 0.0655(17) Uani 1 1 d U . .
H16 H 0.3224 0.3756 0.8244 0.079 Uiso 1 1 calc R . .
C17 C 0.4042(11) 0.3758(5) 0.6968(7) 0.110(3) Uani 1 1 d U . .
H17A H 0.3692 0.4287 0.6668 0.132 Uiso 1 1 calc R . .
H17B H 0.4792 0.4204 0.7547 0.132 Uiso 1 1 calc R . .
C18 C 0.4376(7) 0.2978(5) 0.6145(6) 0.0625(18) Uani 1 1 d U . .
H18A H 0.5272 0.3201 0.6286 0.075 Uiso 1 1 calc R . .
H18B H 0.4013 0.3065 0.5456 0.075 Uiso 1 1 calc R . .
C21 C 0.4267(4) -0.0343(3) 0.8340(3) 0.0250(8) Uani 1 1 d U . .
H21A H 0.4405 -0.1113 0.8195 0.030 Uiso 1 1 calc R . .
H21B H 0.5068 0.0200 0.8690 0.030 Uiso 1 1 calc R . .
C22 C 0.4806(4) -0.0512(4) 0.6413(4) 0.0335(10) Uani 1 1 d U . .
H22A H 0.4534 -0.0552 0.5658 0.040 Uiso 1 1 calc R . .
H22B H 0.5546 0.0108 0.6785 0.040 Uiso 1 1 calc R . .
C111 C 0.4892(4) 0.2741(3) 0.9880(3) 0.0284(8) Uani 1 1 d U . .
C112 C 0.5223(4) 0.3007(4) 1.0979(4) 0.0322(9) Uani 1 1 d U . .
H112 H 0.4644 0.2807 1.1333 0.039 Uiso 1 1 calc R . .
C113 C 0.6412(5) 0.3570(4) 1.1566(4) 0.0412(11) Uani 1 1 d U . .
H113 H 0.6642 0.3766 1.2328 0.049 Uiso 1 1 calc R . .
C114 C 0.7255(5) 0.3847(4) 1.1060(5) 0.0486(12) Uani 1 1 d U . .
H114 H 0.8060 0.4254 1.1471 0.058 Uiso 1 1 calc R . .
C115 C 0.6941(5) 0.3538(4) 0.9966(5) 0.0477(12) Uani 1 1 d U . .
H115 H 0.7540 0.3691 0.9612 0.057 Uiso 1 1 calc R . .
C116 C 0.5751(5) 0.3002(4) 0.9367(4) 0.0379(10) Uani 1 1 d U . .
H116 H 0.5527 0.2815 0.8607 0.045 Uiso 1 1 calc R . .
C121 C 0.2352(4) 0.2880(3) 0.9652(3) 0.0278(8) Uani 1 1 d U . .
C122 C 0.2816(5) 0.3882(4) 1.0535(4) 0.0360(10) Uani 1 1 d U . .
H122 H 0.3671 0.4169 1.0824 0.043 Uiso 1 1 calc R . .
C123 C 0.2026(5) 0.4459(4) 1.0993(4) 0.0438(12) Uani 1 1 d U . .
H123 H 0.2340 0.5132 1.1612 0.053 Uiso 1 1 calc R . .
C124 C 0.0793(5) 0.4066(5) 1.0557(5) 0.0474(13) Uani 1 1 d U . .
H124 H 0.0259 0.4474 1.0874 0.057 Uiso 1 1 calc R . .
C125 C 0.0314(5) 0.3085(5) 0.9662(5) 0.0469(12) Uani 1 1 d U . .
H125 H -0.0542 0.2821 0.9359 0.056 Uiso 1 1 calc R . .
C126 C 0.1103(4) 0.2493(4) 0.9214(4) 0.0356(10) Uani 1 1 d U . .
H126 H 0.0785 0.1816 0.8600 0.043 Uiso 1 1 calc R . .
C221 C 0.5106(4) -0.1601(4) 0.6421(3) 0.0311(9) Uani 1 1 d U . .
C222 C 0.6289(5) -0.1610(4) 0.6857(4) 0.0365(10) Uani 1 1 d U . .
H222 H 0.6905 -0.0930 0.7154 0.044 Uiso 1 1 calc R . .
C223 C 0.6577(5) -0.2613(5) 0.6862(4) 0.0451(12) Uani 1 1 d U . .
H223 H 0.7394 -0.2623 0.7160 0.054 Uiso 1 1 calc R . .
C224 C 0.5691(6) -0.3595(4) 0.6440(4) 0.0458(12) Uani 1 1 d U . .
H224 H 0.5894 -0.4280 0.6458 0.055 Uiso 1 1 calc R . .
C225 C 0.4508(5) -0.3596(4) 0.5990(4) 0.0447(12) Uani 1 1 d U . .
H225 H 0.3898 -0.4281 0.5688 0.054 Uiso 1 1 calc R . .
C226 C 0.4214(5) -0.2610(4) 0.5980(4) 0.0374(10) Uani 1 1 d U . .
H226 H 0.3397 -0.2609 0.5671 0.045 Uiso 1 1 calc R . .
B1 B 0.7882(7) 0.1924(6) 0.7000(5) 0.0516(15) Uani 1 1 d U . .
F11 F 0.8114(10) 0.2972(4) 0.7551(4) 0.187(4) Uani 1 1 d U . .
F12 F 0.7003(6) 0.1534(5) 0.6072(4) 0.120(2) Uani 1 1 d U . .
F13 F 0.8892(7) 0.1773(10) 0.6775(8) 0.203(4) Uani 1 1 d U . .
F14 F 0.7808(8) 0.1259(6) 0.7552(6) 0.176(4) Uani 1 1 d U . .
C100 C 0.9222(11) 0.4268(11) 0.5968(13) 0.148(5) Uani 1 1 d U . .
H10A H 0.8974 0.3801 0.5189 0.178 Uiso 1 1 calc R . .
H10B H 0.9078 0.3757 0.6367 0.178 Uiso 1 1 calc R . .
Cl1 Cl 1.0736(3) 0.4867(3) 0.6337(3) 0.1634(16) Uani 1 1 d U . .
Cl2 Cl 0.8334(3) 0.5197(3) 0.6192(3) 0.1486(13) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0399(2) 0.02909(19) 0.02255(18) 0.01389(13) 0.01728(14) 0.01850(14)
Fe1 0.0226(3) 0.0281(3) 0.0274(3) 0.0118(2) 0.0094(2) 0.0085(2)
P1 0.0321(5) 0.0227(5) 0.0222(5) 0.0100(4) 0.0152(4) 0.0142(4)
S1 0.0328(5) 0.0253(5) 0.0194(5) 0.0081(4) 0.0126(4) 0.0128(4)
C1 0.0260(18) 0.0236(17) 0.0193(18) 0.0080(14) 0.0091(14) 0.0085(14)
C2 0.0227(17) 0.0235(18) 0.0202(18) 0.0076(14) 0.0060(14) 0.0082(14)
C3 0.0273(19) 0.0260(19) 0.025(2) 0.0114(16) 0.0060(15) 0.0087(16)
C4 0.032(2) 0.035(2) 0.0266(19) 0.0170(17) 0.0139(16) 0.0102(17)
C5 0.033(2) 0.032(2) 0.0243(19) 0.0118(15) 0.0157(16) 0.0139(16)
C6 0.034(2) 0.052(3) 0.038(2) 0.021(2) -0.0060(18) -0.002(2)
C7 0.023(2) 0.053(3) 0.055(3) 0.020(2) 0.0059(19) 0.012(2)
C8 0.026(2) 0.053(3) 0.062(3) 0.028(2) 0.013(2) 0.0027(19)
C9 0.032(2) 0.033(2) 0.063(3) 0.010(2) 0.001(2) 0.0007(18)
C10 0.033(2) 0.053(3) 0.036(2) 0.001(2) 0.0027(18) -0.003(2)
C11 0.067(3) 0.036(2) 0.025(2) 0.0143(18) 0.028(2) 0.021(2)
C12 0.068(3) 0.042(3) 0.0186(19) 0.0117(18) 0.010(2) 0.023(2)
C13 0.093(5) 0.107(6) 0.048(3) 0.016(4) -0.009(4) 0.052(5)
C14 0.126(7) 0.246(11) 0.065(4) 0.081(5) 0.037(4) 0.141(7)
C15 0.106(4) 0.101(5) 0.054(3) 0.056(3) 0.049(3) 0.086(4)
C16 0.143(5) 0.044(3) 0.058(3) 0.036(2) 0.074(3) 0.059(3)
C17 0.235(9) 0.038(3) 0.113(6) 0.037(4) 0.141(7) 0.046(4)
C18 0.102(5) 0.039(3) 0.075(4) 0.028(3) 0.065(4) 0.025(3)
C21 0.028(2) 0.029(2) 0.0229(19) 0.0097(16) 0.0105(16) 0.0137(16)
C22 0.046(3) 0.033(2) 0.035(2) 0.0157(19) 0.028(2) 0.0185(19)
C111 0.046(2) 0.0154(17) 0.031(2) 0.0071(15) 0.0237(18) 0.0115(16)
C112 0.039(2) 0.028(2) 0.031(2) 0.0069(17) 0.0153(18) 0.0144(18)
C113 0.044(3) 0.031(2) 0.044(3) 0.006(2) 0.009(2) 0.014(2)
C114 0.041(3) 0.027(2) 0.072(3) 0.015(2) 0.011(2) 0.006(2)
C115 0.041(3) 0.044(3) 0.075(4) 0.036(3) 0.028(3) 0.012(2)
C116 0.044(2) 0.038(2) 0.047(3) 0.026(2) 0.024(2) 0.014(2)
C121 0.041(2) 0.029(2) 0.029(2) 0.0168(16) 0.0214(18) 0.0207(18)
C122 0.047(3) 0.027(2) 0.043(3) 0.0126(18) 0.024(2) 0.0178(19)
C123 0.064(3) 0.035(2) 0.045(3) 0.014(2) 0.031(2) 0.028(2)
C124 0.066(3) 0.050(3) 0.058(3) 0.032(2) 0.043(3) 0.041(3)
C125 0.051(3) 0.060(3) 0.053(3) 0.031(2) 0.027(2) 0.037(3)
C126 0.043(2) 0.040(2) 0.035(2) 0.0173(19) 0.018(2) 0.023(2)
C221 0.045(2) 0.031(2) 0.025(2) 0.0085(17) 0.0232(18) 0.0172(18)
C222 0.047(3) 0.037(2) 0.026(2) 0.0050(18) 0.0164(19) 0.018(2)
C223 0.061(3) 0.050(3) 0.031(2) 0.012(2) 0.016(2) 0.031(2)
C224 0.077(4) 0.041(3) 0.036(3) 0.017(2) 0.031(3) 0.033(2)
C225 0.066(3) 0.032(2) 0.043(3) 0.011(2) 0.032(2) 0.013(2)
C226 0.047(3) 0.036(2) 0.035(2) 0.0107(19) 0.024(2) 0.015(2)
B1 0.056(4) 0.043(3) 0.045(3) 0.006(3) 0.009(3) 0.005(3)
F11 0.382(12) 0.056(3) 0.069(3) -0.004(2) -0.023(5) 0.069(5)
F12 0.138(4) 0.101(4) 0.074(3) -0.003(3) -0.029(3) 0.046(3)
F13 0.097(4) 0.293(11) 0.200(9) 0.045(7) 0.055(5) 0.068(6)
F14 0.237(8) 0.108(4) 0.132(5) 0.076(4) -0.046(5) -0.050(5)
C100 0.106(7) 0.122(9) 0.189(13) 0.036(9) 0.008(8) 0.036(6)
Cl1 0.114(2) 0.149(3) 0.173(3) 0.006(2) -0.013(2) 0.060(2)
Cl2 0.0963(19) 0.151(3) 0.155(3) -0.001(2) 0.0261(19) 0.0337(18)

_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
Rh1 C15 2.127(5) . ?
Rh1 C16 2.142(5) . ?
Rh1 C11 2.210(4) . ?
Rh1 C12 2.240(4) . ?
Rh1 P1 2.2796(10) . ?
Rh1 S1 2.3194(10) . ?
Fe1 C3 2.020(4) . ?
Fe1 C6 2.022(5) . ?
Fe1 C4 2.027(4) . ?
Fe1 C7 2.033(5) . ?
Fe1 C2 2.034(4) . ?
Fe1 C8 2.036(5) . ?
Fe1 C9 2.043(5) . ?
Fe1 C10 2.044(5) . ?
Fe1 C1 2.046(4) . ?
Fe1 C5 2.049(4) . ?
P1 C1 1.772(4) . ?
P1 C121 1.820(4) . ?
P1 C111 1.851(5) . ?
S1 C21 1.796(4) . ?
S1 C22 1.830(4) . ?
C1 C5 1.414(5) . ?
C1 C2 1.424(5) . ?
C2 C3 1.409(6) . ?
C2 C21 1.475(5) . ?
C3 C4 1.404(6) . ?
C4 C5 1.395(6) . ?
C6 C10 1.384(8) . ?
C6 C7 1.389(8) . ?
C7 C8 1.407(8) . ?
C8 C9 1.383(8) . ?
C9 C10 1.395(8) . ?
C11 C12 1.352(8) . ?
C11 C18 1.485(7) . ?
C12 C13 1.491(9) . ?
C13 C14 1.408(11) . ?
C14 C15 1.490(10) . ?
C15 C16 1.380(11) . ?
C16 C17 1.529(9) . ?
C17 C18 1.409(8) . ?
C22 C221 1.494(6) . ?
C111 C112 1.375(6) . ?
C111 C116 1.381(6) . ?
C112 C113 1.387(7) . ?
C113 C114 1.367(8) . ?
C114 C115 1.361(9) . ?
C115 C116 1.385(8) . ?
C121 C126 1.386(7) . ?
C121 C122 1.389(6) . ?
C122 C123 1.383(6) . ?
C123 C124 1.370(8) . ?
C124 C125 1.383(8) . ?
C125 C126 1.386(6) . ?
C221 C222 1.375(7) . ?
C221 C226 1.395(7) . ?
C222 C223 1.379(7) . ?
C223 C224 1.369(8) . ?
C224 C225 1.376(8) . ?
C225 C226 1.363(7) . ?
B1 F11 1.270(8) . ?
B1 F13 1.290(10) . ?
B1 F14 1.306(9) . ?
B1 F12 1.337(8) . ?
C100 Cl2 1.684(12) . ?
C100 Cl1 1.698(12) . ?

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
C15 Rh1 C16 37.7(3) . . ?
C15 Rh1 C11 91.5(2) . . ?
C16 Rh1 C11 81.23(18) . . ?
C15 Rh1 C12 81.0(2) . . ?
C16 Rh1 C12 93.3(2) . . ?
C11 Rh1 C12 35.4(2) . . ?
C15 Rh1 P1 95.81(16) . . ?
C16 Rh1 P1 87.23(15) . . ?
C11 Rh1 P1 150.55(14) . . ?
C12 Rh1 P1 173.83(15) . . ?
C15 Rh1 S1 149.4(3) . . ?
C16 Rh1 S1 172.5(2) . . ?
C11 Rh1 S1 94.86(12) . . ?
C12 Rh1 S1 87.01(13) . . ?
P1 Rh1 S1 93.24(4) . . ?
C3 Fe1 C6 156.3(2) . . ?
C3 Fe1 C4 40.60(16) . . ?
C6 Fe1 C4 163.0(2) . . ?
C3 Fe1 C7 160.2(2) . . ?
C6 Fe1 C7 40.1(2) . . ?
C4 Fe1 C7 124.5(2) . . ?
C3 Fe1 C2 40.67(16) . . ?
C6 Fe1 C2 123.78(19) . . ?
C4 Fe1 C2 68.21(16) . . ?
C7 Fe1 C2 158.15(19) . . ?
C3 Fe1 C8 122.6(2) . . ?
C6 Fe1 C8 67.3(2) . . ?
C4 Fe1 C8 105.3(2) . . ?
C7 Fe1 C8 40.5(2) . . ?
C2 Fe1 C8 160.46(19) . . ?
C3 Fe1 C9 105.85(19) . . ?
C6 Fe1 C9 67.0(2) . . ?
C4 Fe1 C9 117.8(2) . . ?
C7 Fe1 C9 67.3(2) . . ?
C2 Fe1 C9 125.58(19) . . ?
C8 Fe1 C9 39.6(2) . . ?
C3 Fe1 C10 120.3(2) . . ?
C6 Fe1 C10 39.8(2) . . ?
C4 Fe1 C10 153.2(2) . . ?
C7 Fe1 C10 67.3(2) . . ?
C2 Fe1 C10 110.02(19) . . ?
C8 Fe1 C10 67.0(2) . . ?
C9 Fe1 C10 39.9(2) . . ?
C3 Fe1 C1 68.29(16) . . ?
C6 Fe1 C1 112.29(19) . . ?
C4 Fe1 C1 67.73(16) . . ?
C7 Fe1 C1 122.92(19) . . ?
C2 Fe1 C1 40.84(15) . . ?
C8 Fe1 C1 155.6(2) . . ?
C9 Fe1 C1 164.5(2) . . ?
C10 Fe1 C1 129.53(19) . . ?
C3 Fe1 C5 68.07(16) . . ?
C6 Fe1 C5 128.8(2) . . ?
C4 Fe1 C5 40.03(17) . . ?
C7 Fe1 C5 108.8(2) . . ?
C2 Fe1 C5 68.35(16) . . ?
C8 Fe1 C5 119.3(2) . . ?
C9 Fe1 C5 152.4(2) . . ?
C10 Fe1 C5 166.3(2) . . ?
C1 Fe1 C5 40.41(15) . . ?
C1 P1 C121 102.08(18) . . ?
C1 P1 C111 101.83(18) . . ?
C121 P1 C111 105.48(19) . . ?
C1 P1 Rh1 115.13(13) . . ?
C121 P1 Rh1 120.73(14) . . ?
C111 P1 Rh1 109.58(13) . . ?
C21 S1 C22 99.1(2) . . ?
C21 S1 Rh1 113.88(14) . . ?
C22 S1 Rh1 113.75(15) . . ?
C5 C1 C2 107.9(3) . . ?
C5 C1 P1 129.1(3) . . ?
C2 C1 P1 122.9(3) . . ?
C5 C1 Fe1 69.9(2) . . ?
C2 C1 Fe1 69.1(2) . . ?
P1 C1 Fe1 129.7(2) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 C21 124.9(3) . . ?
C1 C2 C21 127.4(4) . . ?
C3 C2 Fe1 69.1(2) . . ?
C1 C2 Fe1 70.0(2) . . ?
C21 C2 Fe1 130.8(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Fe1 69.9(2) . . ?
C2 C3 Fe1 70.2(2) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 Fe1 70.8(2) . . ?
C3 C4 Fe1 69.5(2) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 Fe1 69.1(2) . . ?
C1 C5 Fe1 69.7(2) . . ?
C10 C6 C7 109.0(5) . . ?
C10 C6 Fe1 70.9(3) . . ?
C7 C6 Fe1 70.4(3) . . ?
C6 C7 C8 107.0(5) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 Fe1 69.9(3) . . ?
C9 C8 C7 108.1(5) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 Fe1 69.7(3) . . ?
C8 C9 C10 108.3(5) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 Fe1 70.1(3) . . ?
C6 C10 C9 107.6(5) . . ?
C6 C10 Fe1 69.2(3) . . ?
C9 C10 Fe1 70.0(3) . . ?
C12 C11 C18 126.1(5) . . ?
C12 C11 Rh1 73.6(3) . . ?
C18 C11 Rh1 108.8(3) . . ?
C11 C12 C13 125.7(6) . . ?
C11 C12 Rh1 71.1(3) . . ?
C13 C12 Rh1 107.5(4) . . ?
C14 C13 C12 117.6(6) . . ?
C13 C14 C15 119.6(6) . . ?
C16 C15 C14 125.7(8) . . ?
C16 C15 Rh1 71.7(3) . . ?
C14 C15 Rh1 110.5(5) . . ?
C15 C16 C17 127.5(7) . . ?
C15 C16 Rh1 70.6(3) . . ?
C17 C16 Rh1 108.8(4) . . ?
C18 C17 C16 116.9(6) . . ?
C17 C18 C11 118.9(5) . . ?
C2 C21 S1 112.3(3) . . ?
C221 C22 S1 111.6(3) . . ?
C112 C111 C116 119.9(5) . . ?
C112 C111 P1 121.6(3) . . ?
C116 C111 P1 118.5(4) . . ?
C111 C112 C113 119.4(4) . . ?
C114 C113 C112 120.6(5) . . ?
C115 C114 C113 120.0(5) . . ?
C114 C115 C116 120.3(5) . . ?
C111 C116 C115 119.7(5) . . ?
C126 C121 C122 119.6(4) . . ?
C126 C121 P1 117.5(3) . . ?
C122 C121 P1 122.8(4) . . ?
C123 C122 C121 119.6(5) . . ?
C124 C123 C122 120.3(5) . . ?
C123 C124 C125 121.0(4) . . ?
C124 C125 C126 118.9(5) . . ?
C125 C126 C121 120.6(5) . . ?
C222 C221 C226 119.5(4) . . ?
C222 C221 C22 119.2(4) . . ?
C226 C221 C22 121.3(4) . . ?
C221 C222 C223 119.6(5) . . ?
C224 C223 C222 120.4(5) . . ?
C223 C224 C225 120.4(5) . . ?
C226 C225 C224 119.7(5) . . ?
C225 C226 C221 120.4(5) . . ?
F11 B1 F13 103.9(9) . . ?
F11 B1 F14 115.1(7) . . ?
F13 B1 F14 98.1(9) . . ?
F11 B1 F12 117.3(7) . . ?
F13 B1 F12 107.9(7) . . ?
F14 B1 F12 112.0(6) . . ?
Cl2 C100 Cl1 114.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.114


data_Katia2
_database_code_depnum_ccdc_archive 'CCDC 872064'
#TrackingRef 'Katya_sacha_pub.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H37 Fe P Rh S, B F4'
_chemical_formula_sum            'C34 H37 B F4 Fe P Rh S'
_chemical_formula_weight         754.24

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'


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

_cell_length_a                   10.6632(11)
_cell_length_b                   16.983(5)
_cell_length_c                   17.4347(13)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3157.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1573
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      28.33

_exptl_crystal_description       box
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_min  0.61927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Agilent Technologies, 2011)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      180(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  'Xcalibur, Sapphire1, long nozzle'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.2632
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12237
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.10
_reflns_number_total             6118
_reflns_number_gt                5428
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+9.8155P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_number_reflns         6118
_refine_ls_number_parameters     388
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.106
_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
Rh1 Rh 0.84845(3) 0.19353(2) 0.75014(3) 0.01654(9) Uani 1 1 d . . .
Fe1 Fe 0.56063(7) 0.29161(4) 0.89805(4) 0.01932(16) Uani 1 1 d . . .
P1 P 0.67200(12) 0.25683(8) 0.71360(8) 0.0176(3) Uani 1 1 d . . .
S1 S 0.73791(12) 0.11111(8) 0.83600(7) 0.0179(3) Uani 1 1 d . . .
C1 C 0.5517(5) 0.2630(3) 0.7843(3) 0.0183(10) Uani 1 1 d . . .
C2 C 0.5161(4) 0.1984(3) 0.8316(3) 0.0178(10) Uani 1 1 d . . .
C3 C 0.4107(5) 0.2211(3) 0.8758(3) 0.0209(11) Uani 1 1 d . . .
H3 H 0.3667 0.1887 0.9112 0.025 Uiso 1 1 calc R . .
C4 C 0.3823(5) 0.3006(4) 0.8580(3) 0.0248(11) Uani 1 1 d . . .
H4 H 0.3170 0.3312 0.8800 0.030 Uiso 1 1 calc R . .
C5 C 0.4687(5) 0.3266(3) 0.8013(3) 0.0213(11) Uani 1 1 d . . .
H5 H 0.4709 0.3775 0.7787 0.026 Uiso 1 1 calc R . .
C6 C 0.6917(6) 0.2569(5) 0.9767(4) 0.0405(17) Uani 1 1 d . . .
H6 H 0.7287 0.2062 0.9803 0.049 Uiso 1 1 calc R . .
C7 C 0.5810(7) 0.2811(4) 1.0141(3) 0.0379(16) Uani 1 1 d . . .
H7 H 0.5309 0.2498 1.0474 0.046 Uiso 1 1 calc R . .
C8 C 0.5581(8) 0.3603(4) 0.9932(4) 0.0457(18) Uani 1 1 d . . .
H8 H 0.4888 0.3916 1.0088 0.055 Uiso 1 1 calc R . .
C9 C 0.6580(8) 0.3845(4) 0.9442(4) 0.0462(18) Uani 1 1 d . . .
H9 H 0.6687 0.4354 0.9226 0.055 Uiso 1 1 calc R . .
C10 C 0.7378(6) 0.3197(5) 0.9337(4) 0.0428(18) Uani 1 1 d . . .
H10 H 0.8108 0.3188 0.9025 0.051 Uiso 1 1 calc R . .
C11 C 1.0427(5) 0.1660(3) 0.7891(3) 0.0240(12) Uani 1 1 d . . .
H11 H 1.0624 0.1372 0.8377 0.029 Uiso 1 1 calc R . .
C12 C 1.0250(5) 0.1302(3) 0.7204(3) 0.0252(12) Uani 1 1 d . . .
H12 H 1.0295 0.0719 0.7132 0.030 Uiso 1 1 calc R . .
C13 C 1.0634(5) 0.1893(4) 0.6584(3) 0.0315(13) Uani 1 1 d . . .
H13 H 1.0813 0.1677 0.6062 0.038 Uiso 1 1 calc R . .
C14 C 0.9591(5) 0.2499(3) 0.6647(3) 0.0268(12) Uani 1 1 d . . .
H14 H 0.9218 0.2767 0.6190 0.032 Uiso 1 1 calc R . .
C15 C 0.9766(5) 0.2874(3) 0.7343(3) 0.0278(14) Uani 1 1 d . . .
H15 H 0.9534 0.3438 0.7430 0.033 Uiso 1 1 calc R . .
C16 C 1.0916(5) 0.2495(3) 0.7705(4) 0.0309(14) Uani 1 1 d . . .
H16 H 1.1333 0.2790 0.8130 0.037 Uiso 1 1 calc R . .
C17 C 1.1711(5) 0.2314(4) 0.6994(4) 0.0394(16) Uani 1 1 d . . .
H17A H 1.1997 0.2793 0.6722 0.047 Uiso 1 1 calc R . .
H17B H 1.2431 0.1964 0.7105 0.047 Uiso 1 1 calc R . .
C21 C 0.5670(5) 0.1169(3) 0.8280(3) 0.0222(11) Uani 1 1 d . . .
H21A H 0.5413 0.0927 0.7788 0.027 Uiso 1 1 calc R . .
H21B H 0.5292 0.0855 0.8698 0.027 Uiso 1 1 calc R . .
C22 C 0.7649(5) 0.0041(3) 0.8215(3) 0.0239(12) Uani 1 1 d . . .
C23 C 0.8969(5) -0.0112(3) 0.8488(4) 0.0296(13) Uani 1 1 d . . .
H23A H 0.9142 -0.0678 0.8469 0.044 Uiso 1 1 calc R . .
H23B H 0.9060 0.0076 0.9017 0.044 Uiso 1 1 calc R . .
H23C H 0.9563 0.0167 0.8156 0.044 Uiso 1 1 calc R . .
C24 C 0.7507(6) -0.0171(3) 0.7373(4) 0.0319(14) Uani 1 1 d . . .
H24A H 0.8185 0.0074 0.7078 0.048 Uiso 1 1 calc R . .
H24B H 0.6697 0.0021 0.7185 0.048 Uiso 1 1 calc R . .
H24C H 0.7547 -0.0744 0.7313 0.048 Uiso 1 1 calc R . .
C25 C 0.6719(6) -0.0415(3) 0.8717(4) 0.0341(15) Uani 1 1 d . . .
H25A H 0.6920 -0.0977 0.8700 0.051 Uiso 1 1 calc R . .
H25B H 0.5865 -0.0331 0.8525 0.051 Uiso 1 1 calc R . .
H25C H 0.6777 -0.0226 0.9247 0.051 Uiso 1 1 calc R . .
C111 C 0.5967(5) 0.2025(4) 0.6359(3) 0.0235(12) Uani 1 1 d . . .
C112 C 0.4754(6) 0.2190(4) 0.6137(4) 0.0384(16) Uani 1 1 d . . .
H112 H 0.4309 0.2607 0.6378 0.046 Uiso 1 1 calc R . .
C113 C 0.4181(6) 0.1760(6) 0.5571(4) 0.058(2) Uani 1 1 d . . .
H113 H 0.3359 0.1893 0.5405 0.069 Uiso 1 1 calc R . .
C114 C 0.4812(7) 0.1123(6) 0.5241(4) 0.059(2) Uani 1 1 d . . .
H114 H 0.4407 0.0803 0.4869 0.071 Uiso 1 1 calc R . .
C115 C 0.6002(7) 0.0968(5) 0.5456(4) 0.055(2) Uani 1 1 d . . .
H115 H 0.6440 0.0548 0.5216 0.066 Uiso 1 1 calc R . .
C116 C 0.6600(6) 0.1401(4) 0.6016(3) 0.0367(14) Uani 1 1 d . . .
H116 H 0.7433 0.1274 0.6165 0.044 Uiso 1 1 calc R . .
C121 C 0.6892(5) 0.3573(3) 0.6783(3) 0.0248(12) Uani 1 1 d . . .
C122 C 0.7244(5) 0.4152(4) 0.7295(4) 0.0381(17) Uani 1 1 d . . .
H122 H 0.7372 0.4029 0.7821 0.046 Uiso 1 1 calc R . .
C123 C 0.7409(7) 0.4921(4) 0.7032(6) 0.051(2) Uani 1 1 d . . .
H123 H 0.7642 0.5327 0.7379 0.061 Uiso 1 1 calc R . .
C124 C 0.7228(7) 0.5090(5) 0.6260(6) 0.057(2) Uani 1 1 d . . .
H124 H 0.7337 0.5614 0.6082 0.068 Uiso 1 1 calc R . .
C125 C 0.6903(7) 0.4522(5) 0.5764(5) 0.049(2) Uani 1 1 d . . .
H125 H 0.6783 0.4651 0.5239 0.059 Uiso 1 1 calc R . .
C126 C 0.6738(6) 0.3744(4) 0.6008(4) 0.0376(15) Uani 1 1 d . . .
H126 H 0.6525 0.3341 0.5653 0.045 Uiso 1 1 calc R . .
B1 B 0.9568(7) -0.0495(4) 0.5699(4) 0.0388(18) Uani 1 1 d D . .
F11 F 1.0157(4) -0.0777(3) 0.5068(2) 0.0494(11) Uani 1 1 d D A .
F12 F 0.9992(8) -0.0809(5) 0.6357(4) 0.0759(14) Uani 0.68 1 d PD A 1
F13 F 0.9465(9) 0.0296(5) 0.5707(5) 0.0759(14) Uani 0.68 1 d PD A 1
F14 F 0.8293(8) -0.0742(5) 0.5661(4) 0.0759(14) Uani 0.68 1 d PD A 1
F12A F 1.0435(15) -0.0432(11) 0.6324(8) 0.0759(14) Uani 0.32 1 d PD A 2
F13A F 0.907(2) 0.0240(9) 0.5634(11) 0.0759(14) Uani 0.32 1 d PD A 2
F14A F 0.8818(16) -0.1090(8) 0.5993(9) 0.0759(14) Uani 0.32 1 d PD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.01403(14) 0.01686(16) 0.01871(16) 0.0017(2) 0.00077(19) -0.00124(14)
Fe1 0.0215(3) 0.0199(4) 0.0166(3) -0.0035(3) -0.0016(3) 0.0003(3)
P1 0.0166(6) 0.0201(6) 0.0161(6) 0.0018(6) 0.0004(5) 0.0007(5)
S1 0.0205(6) 0.0140(6) 0.0193(6) -0.0004(5) 0.0033(5) -0.0004(5)
C1 0.018(2) 0.021(3) 0.016(2) 0.000(2) -0.002(2) 0.002(2)
C2 0.0122(19) 0.022(3) 0.019(2) -0.001(2) 0.0010(18) -0.002(2)
C3 0.022(2) 0.023(3) 0.017(2) -0.005(2) 0.004(2) -0.003(2)
C4 0.019(2) 0.030(3) 0.025(3) -0.008(3) 0.002(2) 0.002(2)
C5 0.020(2) 0.020(3) 0.023(3) -0.002(2) -0.003(2) 0.000(2)
C6 0.044(4) 0.048(4) 0.029(3) -0.007(3) -0.020(3) 0.008(3)
C7 0.056(4) 0.044(4) 0.014(3) -0.001(3) -0.002(3) -0.013(3)
C8 0.061(4) 0.045(4) 0.031(3) -0.026(3) -0.009(4) 0.010(4)
C9 0.075(5) 0.030(3) 0.034(3) -0.009(3) -0.014(4) -0.022(4)
C10 0.035(3) 0.066(5) 0.028(3) -0.008(3) -0.009(3) -0.015(4)
C11 0.017(2) 0.024(3) 0.031(3) -0.004(3) -0.002(2) 0.003(2)
C12 0.019(2) 0.024(3) 0.032(3) 0.001(3) 0.003(2) 0.004(2)
C13 0.029(3) 0.039(3) 0.027(3) 0.008(3) 0.007(2) 0.001(3)
C14 0.024(3) 0.025(3) 0.031(3) 0.013(3) 0.009(2) -0.003(2)
C15 0.021(2) 0.019(3) 0.043(4) 0.003(3) 0.007(2) -0.0076(19)
C16 0.021(3) 0.026(3) 0.045(4) -0.006(3) -0.002(2) -0.004(2)
C17 0.020(3) 0.035(3) 0.063(4) 0.003(3) 0.010(3) -0.002(3)
C21 0.016(2) 0.022(3) 0.028(3) 0.000(2) 0.007(2) 0.000(2)
C22 0.024(3) 0.019(3) 0.029(3) -0.003(2) 0.007(2) 0.000(2)
C23 0.031(3) 0.020(3) 0.038(3) 0.002(3) 0.005(3) 0.004(2)
C24 0.034(3) 0.025(3) 0.036(4) -0.007(3) 0.008(3) -0.004(2)
C25 0.037(3) 0.019(3) 0.046(4) 0.003(3) 0.015(3) -0.003(3)
C111 0.022(2) 0.034(3) 0.015(2) -0.001(3) 0.0021(19) -0.001(2)
C112 0.024(3) 0.057(4) 0.034(3) -0.007(3) -0.002(3) 0.004(3)
C113 0.024(3) 0.107(8) 0.042(4) -0.025(5) -0.007(3) -0.001(4)
C114 0.046(4) 0.093(7) 0.040(4) -0.036(5) -0.007(3) -0.005(5)
C115 0.049(4) 0.071(6) 0.044(4) -0.036(4) -0.009(3) 0.018(4)
C116 0.033(3) 0.050(4) 0.027(3) -0.012(3) -0.007(3) 0.006(3)
C121 0.021(2) 0.024(3) 0.030(3) 0.008(3) 0.003(2) 0.004(2)
C122 0.030(3) 0.025(3) 0.059(5) 0.009(3) 0.004(3) 0.005(2)
C123 0.034(3) 0.026(3) 0.093(6) 0.010(4) 0.006(4) -0.009(3)
C124 0.035(4) 0.040(4) 0.095(7) 0.040(5) 0.022(4) 0.010(3)
C125 0.039(4) 0.059(5) 0.049(4) 0.027(4) 0.016(3) 0.010(4)
C126 0.029(3) 0.049(4) 0.035(3) 0.022(3) 0.013(3) 0.010(3)
B1 0.053(5) 0.026(4) 0.037(4) 0.004(3) 0.013(4) 0.003(4)
F11 0.057(3) 0.055(3) 0.036(2) -0.006(2) 0.014(2) 0.003(2)
F12 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)
F13 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)
F14 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)
F12A 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)
F13A 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)
F14A 0.098(4) 0.072(3) 0.058(2) -0.003(2) 0.007(2) 0.014(3)

_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
Rh1 C15 2.118(5) . ?
Rh1 C14 2.127(5) . ?
Rh1 C12 2.229(5) . ?
Rh1 C11 2.229(5) . ?
Rh1 P1 2.2587(13) . ?
Rh1 S1 2.3641(13) . ?
Fe1 C2 2.018(5) . ?
Fe1 C8 2.028(6) . ?
Fe1 C4 2.031(5) . ?
Fe1 C3 2.035(5) . ?
Fe1 C5 2.039(5) . ?
Fe1 C1 2.043(5) . ?
Fe1 C7 2.043(6) . ?
Fe1 C10 2.045(6) . ?
Fe1 C6 2.045(6) . ?
Fe1 C9 2.053(6) . ?
P1 C1 1.783(5) . ?
P1 C121 1.823(6) . ?
P1 C111 1.824(6) . ?
S1 C21 1.830(5) . ?
S1 C22 1.858(6) . ?
C1 C2 1.424(7) . ?
C1 C5 1.427(7) . ?
C2 C3 1.416(7) . ?
C2 C21 1.489(8) . ?
C3 C4 1.419(8) . ?
C4 C5 1.421(7) . ?
C6 C10 1.394(10) . ?
C6 C7 1.409(10) . ?
C7 C8 1.416(10) . ?
C8 C9 1.426(11) . ?
C9 C10 1.403(11) . ?
C11 C12 1.358(8) . ?
C11 C16 1.545(8) . ?
C12 C13 1.530(8) . ?
C13 C14 1.519(8) . ?
C13 C17 1.530(9) . ?
C14 C15 1.384(8) . ?
C15 C16 1.522(8) . ?
C16 C17 1.533(9) . ?
C22 C23 1.509(8) . ?
C22 C24 1.519(8) . ?
C22 C25 1.532(8) . ?
C111 C112 1.380(8) . ?
C111 C116 1.393(8) . ?
C112 C113 1.371(10) . ?
C113 C114 1.398(11) . ?
C114 C115 1.349(10) . ?
C115 C116 1.378(9) . ?
C121 C122 1.380(9) . ?
C121 C126 1.392(8) . ?
C122 C123 1.395(9) . ?
C123 C124 1.390(12) . ?
C124 C125 1.340(12) . ?
C125 C126 1.400(10) . ?
B1 F12 1.344(9) . ?
B1 F13 1.347(10) . ?
B1 F11 1.354(7) . ?
B1 F13A 1.361(13) . ?
B1 F14A 1.387(12) . ?
B1 F14 1.424(10) . ?
B1 F12A 1.433(13) . ?

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
C15 Rh1 C14 38.0(2) . . ?
C15 Rh1 C12 77.8(2) . . ?
C14 Rh1 C12 65.5(2) . . ?
C15 Rh1 C11 66.3(2) . . ?
C14 Rh1 C11 78.0(2) . . ?
C12 Rh1 C11 35.5(2) . . ?
C15 Rh1 P1 98.17(15) . . ?
C14 Rh1 P1 92.89(16) . . ?
C12 Rh1 P1 150.15(16) . . ?
C11 Rh1 P1 163.66(15) . . ?
C15 Rh1 S1 148.20(17) . . ?
C14 Rh1 S1 170.42(17) . . ?
C12 Rh1 S1 106.43(15) . . ?
C11 Rh1 S1 98.39(16) . . ?
P1 Rh1 S1 92.58(5) . . ?
C2 Fe1 C8 156.6(3) . . ?
C2 Fe1 C4 69.0(2) . . ?
C8 Fe1 C4 103.0(3) . . ?
C2 Fe1 C3 40.90(19) . . ?
C8 Fe1 C3 118.9(3) . . ?
C4 Fe1 C3 40.8(2) . . ?
C2 Fe1 C5 69.0(2) . . ?
C8 Fe1 C5 120.1(3) . . ?
C4 Fe1 C5 40.9(2) . . ?
C3 Fe1 C5 68.7(2) . . ?
C2 Fe1 C1 41.0(2) . . ?
C8 Fe1 C1 158.4(3) . . ?
C4 Fe1 C1 68.9(2) . . ?
C3 Fe1 C1 68.8(2) . . ?
C5 Fe1 C1 40.9(2) . . ?
C2 Fe1 C7 121.6(2) . . ?
C8 Fe1 C7 40.7(3) . . ?
C4 Fe1 C7 116.5(3) . . ?
C3 Fe1 C7 102.8(2) . . ?
C5 Fe1 C7 153.6(3) . . ?
C1 Fe1 C7 160.9(2) . . ?
C2 Fe1 C10 125.1(3) . . ?
C8 Fe1 C10 68.3(3) . . ?
C4 Fe1 C10 162.1(3) . . ?
C3 Fe1 C10 157.1(3) . . ?
C5 Fe1 C10 128.8(3) . . ?
C1 Fe1 C10 113.2(2) . . ?
C7 Fe1 C10 67.7(3) . . ?
C2 Fe1 C6 108.6(3) . . ?
C8 Fe1 C6 68.1(3) . . ?
C4 Fe1 C6 153.1(3) . . ?
C3 Fe1 C6 119.7(3) . . ?
C5 Fe1 C6 165.3(3) . . ?
C1 Fe1 C6 127.9(2) . . ?
C7 Fe1 C6 40.3(3) . . ?
C10 Fe1 C6 39.8(3) . . ?
C2 Fe1 C9 161.2(3) . . ?
C8 Fe1 C9 40.9(3) . . ?
C4 Fe1 C9 123.4(3) . . ?
C3 Fe1 C9 157.6(3) . . ?
C5 Fe1 C9 110.1(3) . . ?
C1 Fe1 C9 125.9(3) . . ?
C7 Fe1 C9 68.0(3) . . ?
C10 Fe1 C9 40.1(3) . . ?
C6 Fe1 C9 67.2(3) . . ?
C1 P1 C121 104.5(2) . . ?
C1 P1 C111 103.1(2) . . ?
C121 P1 C111 105.5(3) . . ?
C1 P1 Rh1 115.62(17) . . ?
C121 P1 Rh1 117.17(18) . . ?
C111 P1 Rh1 109.59(19) . . ?
C21 S1 C22 101.3(3) . . ?
C21 S1 Rh1 114.61(19) . . ?
C22 S1 Rh1 114.59(18) . . ?
C2 C1 C5 107.4(4) . . ?
C2 C1 P1 123.1(4) . . ?
C5 C1 P1 129.4(4) . . ?
C2 C1 Fe1 68.5(3) . . ?
C5 C1 Fe1 69.4(3) . . ?
P1 C1 Fe1 130.7(3) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 C21 124.4(5) . . ?
C1 C2 C21 126.5(4) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C21 C2 Fe1 132.0(4) . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 Fe1 68.9(3) . . ?
C4 C3 Fe1 69.4(3) . . ?
C3 C4 C5 108.1(5) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C4 C5 C1 108.1(5) . . ?
C4 C5 Fe1 69.3(3) . . ?
C1 C5 Fe1 69.7(3) . . ?
C10 C6 C7 108.8(7) . . ?
C10 C6 Fe1 70.1(4) . . ?
C7 C6 Fe1 69.8(4) . . ?
C6 C7 C8 107.6(7) . . ?
C6 C7 Fe1 69.9(3) . . ?
C8 C7 Fe1 69.1(4) . . ?
C7 C8 C9 107.4(7) . . ?
C7 C8 Fe1 70.2(4) . . ?
C9 C8 Fe1 70.5(4) . . ?
C10 C9 C8 107.7(6) . . ?
C10 C9 Fe1 69.7(4) . . ?
C8 C9 Fe1 68.6(4) . . ?
C6 C10 C9 108.4(6) . . ?
C6 C10 Fe1 70.1(4) . . ?
C9 C10 Fe1 70.3(4) . . ?
C12 C11 C16 105.8(5) . . ?
C12 C11 Rh1 72.3(3) . . ?
C16 C11 Rh1 93.3(3) . . ?
C11 C12 C13 107.0(5) . . ?
C11 C12 Rh1 72.3(3) . . ?
C13 C12 Rh1 94.3(3) . . ?
C14 C13 C12 101.3(4) . . ?
C14 C13 C17 101.5(5) . . ?
C12 C13 C17 100.2(5) . . ?
C15 C14 C13 106.1(5) . . ?
C15 C14 Rh1 70.6(3) . . ?
C13 C14 Rh1 98.8(3) . . ?
C14 C15 C16 106.1(5) . . ?
C14 C15 Rh1 71.3(3) . . ?
C16 C15 Rh1 98.5(3) . . ?
C15 C16 C17 101.3(5) . . ?
C15 C16 C11 101.7(4) . . ?
C17 C16 C11 100.0(5) . . ?
C13 C17 C16 93.2(4) . . ?
C2 C21 S1 114.2(4) . . ?
C23 C22 C24 111.0(5) . . ?
C23 C22 C25 109.7(5) . . ?
C24 C22 C25 111.6(5) . . ?
C23 C22 S1 105.6(4) . . ?
C24 C22 S1 110.3(4) . . ?
C25 C22 S1 108.4(4) . . ?
C112 C111 C116 119.2(6) . . ?
C112 C111 P1 121.3(5) . . ?
C116 C111 P1 119.4(4) . . ?
C113 C112 C111 120.8(7) . . ?
C112 C113 C114 119.6(7) . . ?
C115 C114 C113 119.3(7) . . ?
C114 C115 C116 121.9(7) . . ?
C115 C116 C111 119.1(6) . . ?
C122 C121 C126 120.8(6) . . ?
C122 C121 P1 118.4(5) . . ?
C126 C121 P1 120.7(5) . . ?
C121 C122 C123 119.3(7) . . ?
C124 C123 C122 119.6(8) . . ?
C125 C124 C123 120.8(7) . . ?
C124 C125 C126 121.1(7) . . ?
C121 C126 C125 118.4(7) . . ?
F12 B1 F13 114.5(7) . . ?
F12 B1 F11 113.3(6) . . ?
F13 B1 F11 113.5(6) . . ?
F12 B1 F13A 124.6(10) . . ?
F13 B1 F13A 19.2(12) . . ?
F11 B1 F13A 116.0(9) . . ?
F12 B1 F14A 65.7(9) . . ?
F13 B1 F14A 132.5(9) . . ?
F11 B1 F14A 108.1(8) . . ?
F13A B1 F14A 118.2(12) . . ?
F12 B1 F14 104.1(7) . . ?
F13 B1 F14 102.6(7) . . ?
F11 B1 F14 107.5(6) . . ?
F13A B1 F14 83.9(11) . . ?
F14A B1 F14 41.6(8) . . ?
F12 B1 F12A 33.2(8) . . ?
F13 B1 F12A 88.3(10) . . ?
F11 B1 F12A 110.1(8) . . ?
F13A B1 F12A 104.3(13) . . ?
F14A B1 F12A 98.4(11) . . ?
F14 B1 F12A 132.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.107



#====END