#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079782.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079782
loop_
_publ_author_name
'Lyaskovskyy, Volodymyr'
'van Dijk-Moes, Relinde J. A.'
'Burck, Sebastian'
'Dzik, Wojciech I.'
'Lutz, Martin'
'Ehlers, Andreas W.'
'Slootweg, J. Chris'
'de Bruin, Bas'
'Lammertsma, Koop'
_publ_section_title
;
 Dibenzo[b,f]phosphepines: Novel Phosphane--Olefin Ligands for Transition
 Metals
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              363
_journal_paper_doi               10.1021/om301012z
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C46 H42 P2 Rh, C F3 O3 S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C48.5 H45 Cl3 F3 O3 P2 Rh S'
_chemical_formula_weight         1036.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9135(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2103(5)
_cell_length_b                   23.0846(9)
_cell_length_c                   16.4554(6)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.56
_cell_volume                     4482.0(3)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       Apex
_computing_data_reduction        'SAINT V7.68A, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54153
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+5.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                9525
_reflns_number_total             10385
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om301012z_si_002.cif
_cod_data_source_block           l0108a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C48.50 H45 Cl3 F3 O3 P2 Rh S'
_cod_database_code               4079782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.361248(13) 0.161054(6) 0.350103(9) 0.01736(5) Uani 1 1 d . . .
P1 P 0.32540(4) 0.09742(2) 0.23818(3) 0.01831(10) Uani 1 1 d . . .
P2 P 0.19346(4) 0.17845(2) 0.38261(3) 0.01820(10) Uani 1 1 d . . .
C11 C 0.41887(17) 0.12631(9) 0.17776(13) 0.0208(4) Uani 1 1 d . . .
C21 C 0.41186(19) 0.11885(9) 0.09268(14) 0.0250(4) Uani 1 1 d . . .
H21 H 0.3498 0.0984 0.0579 0.030 Uiso 1 1 calc R . .
C31 C 0.4956(2) 0.14134(10) 0.05865(15) 0.0297(5) Uani 1 1 d . . .
H31 H 0.4904 0.1365 0.0004 0.036 Uiso 1 1 calc R . .
C41 C 0.5870(2) 0.17084(11) 0.10916(16) 0.0312(5) Uani 1 1 d . . .
H41 H 0.6437 0.1864 0.0853 0.037 Uiso 1 1 calc R . .
C51 C 0.59611(19) 0.17777(10) 0.19426(15) 0.0265(4) Uani 1 1 d . . .
H51 H 0.6587 0.1982 0.2284 0.032 Uiso 1 1 calc R . .
C61 C 0.51334(17) 0.15468(9) 0.22991(14) 0.0215(4) Uani 1 1 d . . .
C71 C 0.52921(17) 0.15921(9) 0.32160(14) 0.0224(4) Uani 1 1 d . . .
H71 H 0.571(2) 0.1928(12) 0.3471(17) 0.030(7) Uiso 1 1 d . . .
C81 C 0.52265(18) 0.11340(10) 0.37589(13) 0.0235(4) Uani 1 1 d . . .
H81 H 0.560(2) 0.1202(11) 0.4330(17) 0.026(6) Uiso 1 1 d . . .
C91 C 0.50260(18) 0.05192(9) 0.35034(13) 0.0237(4) Uani 1 1 d . . .
C101 C 0.5761(2) 0.00910(10) 0.39344(15) 0.0314(5) Uani 1 1 d . . .
H101 H 0.6309 0.0184 0.4441 0.038 Uiso 1 1 calc R . .
C111 C 0.5689(2) -0.04685(11) 0.36236(17) 0.0358(5) Uani 1 1 d . . .
H111 H 0.6180 -0.0759 0.3924 0.043 Uiso 1 1 calc R . .
C121 C 0.4908(2) -0.06087(10) 0.28790(16) 0.0321(5) Uani 1 1 d . . .
H121 H 0.4898 -0.0988 0.2653 0.039 Uiso 1 1 calc R . .
C131 C 0.41394(19) -0.01961(9) 0.24606(15) 0.0263(4) Uani 1 1 d . . .
H131 H 0.3599 -0.0293 0.1951 0.032 Uiso 1 1 calc R . .
C141 C 0.41659(17) 0.03597(9) 0.27932(13) 0.0218(4) Uani 1 1 d . . .
C151 C 0.18739(17) 0.07642(8) 0.17240(12) 0.0194(4) Uani 1 1 d . . .
C161 C 0.13076(18) 0.11257(9) 0.10502(13) 0.0215(4) Uani 1 1 d . . .
C171 C 0.02397(18) 0.09627(9) 0.05658(14) 0.0246(4) Uani 1 1 d . . .
H171 H -0.0119 0.1194 0.0096 0.030 Uiso 1 1 calc R . .
C181 C -0.03177(18) 0.04750(9) 0.07448(14) 0.0244(4) Uani 1 1 d . . .
C191 C 0.02172(18) 0.01503(9) 0.14404(14) 0.0248(4) Uani 1 1 d . . .
H191 H -0.0165 -0.0178 0.1581 0.030 Uiso 1 1 calc R . .
C201 C 0.12898(18) 0.02830(9) 0.19434(13) 0.0218(4) Uani 1 1 d . . .
C211 C 0.1743(2) 0.17097(10) 0.08565(16) 0.0299(5) Uani 1 1 d . . .
H21A H 0.2136 0.1666 0.0410 0.045 Uiso 1 1 calc R . .
H21B H 0.2272 0.1863 0.1363 0.045 Uiso 1 1 calc R . .
H21C H 0.1105 0.1978 0.0671 0.045 Uiso 1 1 calc R . .
C221 C -0.14968(19) 0.03238(11) 0.02322(16) 0.0334(5) Uani 1 1 d . . .
H22A H -0.1567 -0.0098 0.0169 0.050 Uiso 1 1 calc R . .
H22B H -0.1635 0.0504 -0.0324 0.050 Uiso 1 1 calc R . .
H22C H -0.2054 0.0467 0.0519 0.050 Uiso 1 1 calc R . .
C231 C 0.1721(2) -0.00892(10) 0.27130(15) 0.0303(5) Uani 1 1 d . . .
H23A H 0.2104 -0.0431 0.2563 0.045 Uiso 1 1 calc R . .
H23B H 0.1083 -0.0213 0.2930 0.045 Uiso 1 1 calc R . .
H23C H 0.2257 0.0134 0.3145 0.045 Uiso 1 1 calc R . .
C12 C 0.17446(17) 0.25634(9) 0.36868(12) 0.0203(4) Uani 1 1 d . . .
C22 C 0.07644(19) 0.28921(10) 0.36116(14) 0.0257(4) Uani 1 1 d . . .
H22 H 0.0069 0.2708 0.3613 0.031 Uiso 1 1 calc R . .
C32 C 0.0809(2) 0.34894(10) 0.35353(15) 0.0296(5) Uani 1 1 d . . .
H32 H 0.0143 0.3715 0.3478 0.036 Uiso 1 1 calc R . .
C42 C 0.1832(2) 0.37577(10) 0.35433(15) 0.0292(5) Uani 1 1 d . . .
H42 H 0.1855 0.4166 0.3472 0.035 Uiso 1 1 calc R . .
C52 C 0.28209(19) 0.34352(9) 0.36538(13) 0.0237(4) Uani 1 1 d . . .
H52 H 0.3516 0.3623 0.3663 0.028 Uiso 1 1 calc R . .
C62 C 0.27943(17) 0.28338(9) 0.37515(12) 0.0196(4) Uani 1 1 d . . .
C72 C 0.38772(17) 0.25029(9) 0.39706(12) 0.0194(4) Uani 1 1 d . . .
H72 H 0.447(2) 0.2657(10) 0.3762(15) 0.017(6) Uiso 1 1 d . . .
C82 C 0.42147(17) 0.21296(9) 0.46647(12) 0.0193(4) Uani 1 1 d . . .
H82 H 0.499(2) 0.2067(11) 0.4877(16) 0.022(6) Uiso 1 1 d . . .
C92 C 0.35310(17) 0.19927(8) 0.52621(12) 0.0199(4) Uani 1 1 d . . .
C102 C 0.40043(19) 0.20440(9) 0.61291(13) 0.0228(4) Uani 1 1 d . . .
H102 H 0.4783 0.2139 0.6338 0.027 Uiso 1 1 calc R . .
C112 C 0.3337(2) 0.19559(10) 0.66831(14) 0.0273(4) Uani 1 1 d . . .
H112 H 0.3665 0.1986 0.7271 0.033 Uiso 1 1 calc R . .
C122 C 0.2191(2) 0.18246(10) 0.63881(14) 0.0278(5) Uani 1 1 d . . .
H122 H 0.1736 0.1776 0.6773 0.033 Uiso 1 1 calc R . .
C132 C 0.17129(19) 0.17645(9) 0.55300(14) 0.0252(4) Uani 1 1 d . . .
H132 H 0.0928 0.1680 0.5326 0.030 Uiso 1 1 calc R . .
C142 C 0.23860(18) 0.18277(9) 0.49692(12) 0.0206(4) Uani 1 1 d . . .
C152 C 0.06534(17) 0.13600(9) 0.34846(13) 0.0224(4) Uani 1 1 d . . .
C162 C -0.01836(19) 0.15059(10) 0.27447(15) 0.0283(5) Uani 1 1 d . . .
C172 C -0.1143(2) 0.11578(13) 0.25035(18) 0.0393(6) Uani 1 1 d . . .
H172 H -0.1715 0.1260 0.2014 0.047 Uiso 1 1 calc R . .
C182 C -0.1296(2) 0.06725(14) 0.2944(2) 0.0461(7) Uani 1 1 d . . .
C192 C -0.0431(2) 0.05120(13) 0.36336(18) 0.0428(7) Uani 1 1 d . . .
H192 H -0.0517 0.0169 0.3930 0.051 Uiso 1 1 calc R . .
C202 C 0.0559(2) 0.08351(10) 0.39075(15) 0.0308(5) Uani 1 1 d . . .
C212 C -0.0070(3) 0.19936(12) 0.21644(16) 0.0405(6) Uani 1 1 d . . .
H21D H -0.0421 0.1881 0.1581 0.061 Uiso 1 1 calc R . .
H21E H 0.0734 0.2078 0.2229 0.061 Uiso 1 1 calc R . .
H21F H -0.0450 0.2339 0.2305 0.061 Uiso 1 1 calc R . .
C222 C -0.2351(3) 0.03061(19) 0.2648(3) 0.0761(13) Uani 1 1 d . . .
H22D H -0.2999 0.0508 0.2767 0.114 Uiso 1 1 calc R . .
H22E H -0.2240 -0.0067 0.2943 0.114 Uiso 1 1 calc R . .
H22F H -0.2497 0.0240 0.2041 0.114 Uiso 1 1 calc R . .
C232 C 0.1500(3) 0.05738(11) 0.45934(16) 0.0409(6) Uani 1 1 d . . .
H23D H 0.1406 0.0690 0.5144 0.061 Uiso 1 1 calc R . .
H23E H 0.2234 0.0712 0.4533 0.061 Uiso 1 1 calc R . .
H23F H 0.1470 0.0150 0.4547 0.061 Uiso 1 1 calc R . .
S1A S 0.70449(8) 0.32694(4) 0.36803(6) 0.0328(3) Uani 0.751(3) 1 d PD A 1
F1A F 0.7041(3) 0.24080(12) 0.47036(16) 0.0415(6) Uani 0.751(3) 1 d PD A 1
F2A F 0.8159(2) 0.22855(11) 0.38937(18) 0.0590(7) Uani 0.751(3) 1 d PD A 1
F3A F 0.8635(3) 0.28624(15) 0.4947(2) 0.0749(12) Uani 0.751(3) 1 d PD A 1
O1A O 0.6198(3) 0.29732(15) 0.3047(2) 0.0489(9) Uani 0.751(3) 1 d PD A 1
O2A O 0.6601(3) 0.36172(13) 0.4247(2) 0.0645(10) Uani 0.751(3) 1 d PD A 1
O3A O 0.7949(4) 0.3541(2) 0.3410(3) 0.0521(11) Uani 0.751(3) 1 d PD A 1
C1A C 0.7762(3) 0.26788(17) 0.4330(2) 0.0271(7) Uani 0.751(3) 1 d PD A 1
S1B S 0.7395(2) 0.31189(12) 0.34089(18) 0.0334(7) Uiso 0.249(3) 1 d PD A 2
F1B F 0.8957(8) 0.2707(5) 0.4691(7) 0.078(4) Uiso 0.249(3) 1 d PD A 2
F2B F 0.7735(9) 0.3218(4) 0.5055(5) 0.080(3) Uiso 0.249(3) 1 d PD A 2
F3B F 0.7326(10) 0.2340(4) 0.4574(8) 0.072(5) Uiso 0.249(3) 1 d PD A 2
O1B O 0.7874(14) 0.3685(4) 0.3465(11) 0.049(5) Uiso 0.249(3) 1 d PD A 2
O2B O 0.6180(6) 0.3112(5) 0.3269(6) 0.038(3) Uiso 0.249(3) 1 d PD A 2
O3B O 0.7855(7) 0.2712(3) 0.2935(5) 0.047(2) Uiso 0.249(3) 1 d PD A 2
C1B C 0.7851(8) 0.2836(4) 0.4473(5) 0.033(4) Uiso 0.249(3) 1 d PD A 2
Cl13 Cl 0.67825(6) 0.12954(4) 0.60587(5) 0.0568(2) Uani 1 1 d D B .
Cl23 Cl 0.9205(2) 0.13908(15) 0.61688(18) 0.0831(8) Uani 0.53 1 d PDU B 3
Cl33 Cl 0.8912(3) 0.11938(12) 0.5700(3) 0.0959(11) Uani 0.47 1 d PDU B 4
C13 C 0.8104(3) 0.16027(17) 0.6400(2) 0.0703(12) Uani 1 1 d D . .
H13A H 0.8010 0.2015 0.6230 0.084 Uiso 0.53 1 calc PR B 3
H13B H 0.8283 0.1599 0.7022 0.084 Uiso 0.53 1 calc PR B 3
H13C H 0.8441 0.1528 0.7006 0.084 Uiso 0.47 1 calc PR B 4
H13D H 0.8082 0.2025 0.6295 0.084 Uiso 0.47 1 calc PR B 4
Cl14 Cl 0.43290(8) 0.48294(4) 0.41737(5) 0.0563(2) Uani 1 1 d D . .
C14 C 0.4370(4) 0.5170(2) 0.5149(3) 0.0379(11) Uani 0.50 1 d PD . .
H14A H 0.4108 0.5575 0.5041 0.045 Uiso 0.50 1 calc PR . .
H14B H 0.3836 0.4969 0.5415 0.045 Uiso 0.50 1 calc PR . .
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'
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'
O O 0.0106 0.0060 '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'
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
C72 Rh1 C81 110.97(8) .
C72 Rh1 C82 37.14(7) .
C81 Rh1 C82 91.27(8) .
C72 Rh1 C71 91.83(8) .
C81 Rh1 C71 36.93(8) .
C82 Rh1 C71 94.23(8) .
C72 Rh1 P2 79.17(5) .
C81 Rh1 P2 148.88(6) .
C82 Rh1 P2 79.67(5) .
C71 Rh1 P2 170.84(6) .
C72 Rh1 P1 149.20(5) .
C81 Rh1 P1 79.17(6) .
C82 Rh1 P1 170.25(6) .
C71 Rh1 P1 79.33(6) .
P2 Rh1 P1 107.561(19) .
C151 P1 C11 112.79(9) .
C151 P1 C141 113.42(9) .
C11 P1 C141 94.53(9) .
C151 P1 Rh1 126.94(7) .
C11 P1 Rh1 100.70(7) .
C141 P1 Rh1 103.11(7) .
C152 P2 C12 115.09(10) .
C152 P2 C142 110.99(10) .
C12 P2 C142 94.06(9) .
C152 P2 Rh1 126.07(7) .
C12 P2 Rh1 103.73(7) .
C142 P2 Rh1 101.56(7) .
C21 C11 C61 119.94(19) .
C21 C11 P1 128.24(17) .
C61 C11 P1 111.54(15) .
C31 C21 C11 119.9(2) .
C31 C21 H21 120.0 .
C11 C21 H21 120.0 .
C41 C31 C21 120.3(2) .
C41 C31 H31 119.8 .
C21 C31 H31 119.8 .
C51 C41 C31 120.4(2) .
C51 C41 H41 119.8 .
C31 C41 H41 119.8 .
C41 C51 C61 120.1(2) .
C41 C51 H51 120.0 .
C61 C51 H51 120.0 .
C51 C61 C11 119.2(2) .
C51 C61 C71 118.91(19) .
C11 C61 C71 121.83(19) .
C81 C71 C61 125.82(19) .
C81 C71 Rh1 70.84(12) .
C61 C71 Rh1 109.42(14) .
C81 C71 H71 116.2(16) .
C61 C71 H71 114.7(16) .
Rh1 C71 H71 107.9(16) .
C71 C81 C91 125.08(19) .
C71 C81 Rh1 72.23(12) .
C91 C81 Rh1 110.46(14) .
C71 C81 H81 114.6(16) .
C91 C81 H81 116.2(16) .
Rh1 C81 H81 107.0(16) .
C101 C91 C141 118.8(2) .
C101 C91 C81 119.7(2) .
C141 C91 C81 121.37(18) .
C111 C101 C91 120.0(2) .
C111 C101 H101 120.0 .
C91 C101 H101 120.0 .
C121 C111 C101 120.6(2) .
C121 C111 H111 119.7 .
C101 C111 H111 119.7 .
C111 C121 C131 120.2(2) .
C111 C121 H121 119.9 .
C131 C121 H121 119.9 .
C121 C131 C141 119.5(2) .
C121 C131 H131 120.2 .
C141 C131 H131 120.2 .
C131 C141 C91 120.37(19) .
C131 C141 P1 128.40(17) .
C91 C141 P1 111.06(15) .
C201 C151 C161 119.01(18) .
C201 C151 P1 120.51(15) .
C161 C151 P1 119.95(15) .
C171 C161 C151 118.99(19) .
C171 C161 C211 116.62(19) .
C151 C161 C211 124.20(19) .
C181 C171 C161 122.4(2) .
C181 C171 H171 118.8 .
C161 C171 H171 118.8 .
C191 C181 C171 117.57(19) .
C191 C181 C221 121.1(2) .
C171 C181 C221 121.2(2) .
C181 C191 C201 123.0(2) .
C181 C191 H191 118.5 .
C201 C191 H191 118.5 .
C191 C201 C151 118.67(19) .
C191 C201 C231 116.47(19) .
C151 C201 C231 124.80(19) .
C161 C211 H21A 109.5 .
C161 C211 H21B 109.5 .
H21A C211 H21B 109.5 .
C161 C211 H21C 109.5 .
H21A C211 H21C 109.5 .
H21B C211 H21C 109.5 .
C181 C221 H22A 109.5 .
C181 C221 H22B 109.5 .
H22A C221 H22B 109.5 .
C181 C221 H22C 109.5 .
H22A C221 H22C 109.5 .
H22B C221 H22C 109.5 .
C201 C231 H23A 109.5 .
C201 C231 H23B 109.5 .
H23A C231 H23B 109.5 .
C201 C231 H23C 109.5 .
H23A C231 H23C 109.5 .
H23B C231 H23C 109.5 .
C22 C12 C62 120.66(19) .
C22 C12 P2 128.83(17) .
C62 C12 P2 110.20(15) .
C32 C22 C12 119.7(2) .
C32 C22 H22 120.1 .
C12 C22 H22 120.1 .
C22 C32 C42 119.9(2) .
C22 C32 H32 120.1 .
C42 C32 H32 120.1 .
C52 C42 C32 120.7(2) .
C52 C42 H42 119.7 .
C32 C42 H42 119.7 .
C42 C52 C62 120.1(2) .
C42 C52 H52 119.9 .
C62 C52 H52 119.9 .
C52 C62 C12 118.68(19) .
C52 C62 C72 119.45(19) .
C12 C62 C72 121.76(18) .
C82 C72 C62 124.60(18) .
C82 C72 Rh1 72.32(11) .
C62 C72 Rh1 110.80(13) .
C82 C72 H72 115.7(15) .
C62 C72 H72 115.7(15) .
Rh1 C72 H72 106.4(14) .
C72 C82 C92 125.02(18) .
C72 C82 Rh1 70.54(11) .
C92 C82 Rh1 109.89(13) .
C72 C82 H82 117.2(16) .
C92 C82 H82 114.3(16) .
Rh1 C82 H82 108.5(15) .
C102 C92 C142 118.99(19) .
C102 C92 C82 120.27(19) .
C142 C92 C82 120.71(18) .
C112 C102 C92 120.0(2) .
C112 C102 H102 120.0 .
C92 C102 H102 120.0 .
C102 C112 C122 120.8(2) .
C102 C112 H112 119.6 .
C122 C112 H112 119.6 .
C132 C122 C112 119.9(2) .
C132 C122 H122 120.0 .
C112 C122 H122 120.0 .
C122 C132 C142 119.9(2) .
C122 C132 H132 120.1 .
C142 C132 H132 120.1 .
C132 C142 C92 120.30(19) .
C132 C142 P2 127.25(17) .
C92 C142 P2 112.21(15) .
C162 C152 C202 119.6(2) .
C162 C152 P2 120.94(17) .
C202 C152 P2 118.93(17) .
C172 C162 C152 118.5(2) .
C172 C162 C212 117.3(2) .
C152 C162 C212 124.1(2) .
C182 C172 C162 122.7(3) .
C182 C172 H172 118.7 .
C162 C172 H172 118.7 .
C172 C182 C192 118.1(2) .
C172 C182 C222 120.4(3) .
C192 C182 C222 121.4(3) .
C182 C192 C202 122.5(3) .
C182 C192 H192 118.8 .
C202 C192 H192 118.8 .
C192 C202 C152 118.2(2) .
C192 C202 C232 117.2(2) .
C152 C202 C232 124.4(2) .
C162 C212 H21D 109.5 .
C162 C212 H21E 109.5 .
H21D C212 H21E 109.5 .
C162 C212 H21F 109.5 .
H21D C212 H21F 109.5 .
H21E C212 H21F 109.5 .
C182 C222 H22D 109.5 .
C182 C222 H22E 109.5 .
H22D C222 H22E 109.5 .
C182 C222 H22F 109.5 .
H22D C222 H22F 109.5 .
H22E C222 H22F 109.5 .
C202 C232 H23D 109.5 .
C202 C232 H23E 109.5 .
H23D C232 H23E 109.5 .
C202 C232 H23F 109.5 .
H23D C232 H23F 109.5 .
H23E C232 H23F 109.5 .
O3A S1A O2A 113.9(3) .
O3A S1A O1A 116.7(3) .
O2A S1A O1A 114.5(2) .
O3A S1A C1A 102.6(3) .
O2A S1A C1A 104.08(19) .
O1A S1A C1A 102.57(19) .
F2A C1A F3A 107.3(3) .
F2A C1A F1A 107.6(3) .
F3A C1A F1A 106.6(3) .
F2A C1A S1A 112.6(2) .
F3A C1A S1A 112.3(3) .
F1A C1A S1A 110.2(2) .
O1B S1B O3B 115.3(7) .
O1B S1B O2B 114.1(8) .
O3B S1B O2B 116.1(5) .
O1B S1B C1B 104.4(7) .
O3B S1B C1B 102.9(4) .
O2B S1B C1B 101.4(5) .
F2B C1B F1B 104.0(8) .
F2B C1B F3B 109.4(8) .
F1B C1B F3B 104.9(9) .
F2B C1B S1B 112.9(7) .
F1B C1B S1B 112.1(7) .
F3B C1B S1B 112.8(7) .
Cl23 C13 Cl13 125.7(3) .
Cl13 C13 Cl33 100.5(2) .
Cl23 C13 H13A 105.9 .
Cl13 C13 H13A 105.9 .
Cl33 C13 H13A 109.7 .
Cl23 C13 H13B 105.9 .
Cl13 C13 H13B 105.9 .
Cl33 C13 H13B 126.8 .
H13A C13 H13B 106.2 .
Cl13 C13 H13C 111.7 .
Cl33 C13 H13C 111.7 .
Cl13 C13 H13D 111.7 .
Cl33 C13 H13D 111.7 .
H13C C13 H13D 109.4 .
Cl14 C14 Cl14 113.6(3) 3_666
Cl14 C14 H14A 108.9 3_666
Cl14 C14 H14A 108.9 .
Cl14 C14 H14B 108.9 3_666
Cl14 C14 H14B 108.9 .
H14A C14 H14B 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C72 2.195(2) .
Rh1 C81 2.201(2) .
Rh1 C82 2.2178(19) .
Rh1 C71 2.219(2) .
Rh1 P2 2.2823(5) .
Rh1 P1 2.3079(5) .
P1 C151 1.819(2) .
P1 C11 1.822(2) .
P1 C141 1.823(2) .
P2 C152 1.809(2) .
P2 C12 1.820(2) .
P2 C142 1.822(2) .
C11 C21 1.391(3) .
C11 C61 1.410(3) .
C21 C31 1.387(3) .
C21 H21 0.9500 .
C31 C41 1.386(4) .
C31 H31 0.9500 .
C41 C51 1.385(3) .
C41 H41 0.9500 .
C51 C61 1.398(3) .
C51 H51 0.9500 .
C61 C71 1.475(3) .
C71 C81 1.400(3) .
C71 H71 0.96(3) .
C81 C91 1.482(3) .
C81 H81 0.95(3) .
C91 C101 1.399(3) .
C91 C141 1.405(3) .
C101 C111 1.384(4) .
C101 H101 0.9500 .
C111 C121 1.383(4) .
C111 H111 0.9500 .
C121 C131 1.389(3) .
C121 H121 0.9500 .
C131 C141 1.392(3) .
C131 H131 0.9500 .
C151 C201 1.416(3) .
C151 C161 1.418(3) .
C161 C171 1.394(3) .
C161 C211 1.513(3) .
C171 C181 1.386(3) .
C171 H171 0.9500 .
C181 C191 1.383(3) .
C181 C221 1.510(3) .
C191 C201 1.392(3) .
C191 H191 0.9500 .
C201 C231 1.509(3) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C12 C22 1.396(3) .
C12 C62 1.405(3) .
C22 C32 1.387(3) .
C22 H22 0.9500 .
C32 C42 1.391(3) .
C32 H32 0.9500 .
C42 C52 1.390(3) .
C42 H42 0.9500 .
C52 C62 1.399(3) .
C52 H52 0.9500 .
C62 C72 1.489(3) .
C72 C82 1.405(3) .
C72 H72 0.95(2) .
C82 C92 1.478(3) .
C82 H82 0.93(3) .
C92 C102 1.400(3) .
C92 C142 1.409(3) .
C102 C112 1.386(3) .
C102 H102 0.9500 .
C112 C122 1.391(3) .
C112 H112 0.9500 .
C122 C132 1.389(3) .
C122 H122 0.9500 .
C132 C142 1.392(3) .
C132 H132 0.9500 .
C152 C162 1.414(3) .
C152 C202 1.417(3) .
C162 C172 1.392(3) .
C162 C212 1.505(4) .
C172 C182 1.373(5) .
C172 H172 0.9500 .
C182 C192 1.386(5) .
C182 C222 1.513(4) .
C192 C202 1.394(3) .
C192 H192 0.9500 .
C202 C232 1.513(4) .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
C222 H22F 0.9800 .
C232 H23D 0.9800 .
C232 H23E 0.9800 .
C232 H23F 0.9800 .
S1A O3A 1.436(3) .
S1A O2A 1.438(3) .
S1A O1A 1.438(3) .
S1A C1A 1.813(3) .
F1A C1A 1.350(3) .
F2A C1A 1.324(4) .
F3A C1A 1.338(4) .
S1B O1B 1.426(7) .
S1B O3B 1.426(6) .
S1B O2B 1.441(7) .
S1B C1B 1.817(8) .
F1B C1B 1.338(8) .
F2B C1B 1.336(8) .
F3B C1B 1.343(8) .
Cl13 C13 1.719(3) .
Cl23 C13 1.567(5) .
Cl33 C13 1.944(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 H13C 0.9900 .
C13 H13D 0.9900 .
Cl14 C14 1.690(4) 3_666
Cl14 C14 1.776(5) .
C14 Cl14 1.690(4) 3_666
C14 H14A 0.9900 .
C14 H14B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C72 Rh1 P1 C151 -86.29(14) . .
C81 Rh1 P1 C151 160.71(10) . .
C71 Rh1 P1 C151 -161.68(10) . .
P2 Rh1 P1 C151 12.10(9) . .
C72 Rh1 P1 C11 43.16(13) . .
C81 Rh1 P1 C11 -69.85(9) . .
C71 Rh1 P1 C11 -32.23(9) . .
P2 Rh1 P1 C11 141.54(7) . .
C72 Rh1 P1 C141 140.42(12) . .
C81 Rh1 P1 C141 27.42(9) . .
C71 Rh1 P1 C141 65.03(9) . .
P2 Rh1 P1 C141 -121.19(7) . .
C72 Rh1 P2 C152 164.71(11) . .
C81 Rh1 P2 C152 -82.46(14) . .
C82 Rh1 P2 C152 -157.49(11) . .
P1 Rh1 P2 C152 15.76(9) . .
C72 Rh1 P2 C12 28.82(9) . .
C81 Rh1 P2 C12 141.65(13) . .
C82 Rh1 P2 C12 66.62(9) . .
P1 Rh1 P2 C12 -120.13(7) . .
C72 Rh1 P2 C142 -68.33(9) . .
C81 Rh1 P2 C142 44.51(13) . .
C82 Rh1 P2 C142 -30.52(9) . .
P1 Rh1 P2 C142 142.73(7) . .
C151 P1 C11 C21 -20.3(2) . .
C141 P1 C11 C21 97.5(2) . .
Rh1 P1 C11 C21 -158.24(18) . .
C151 P1 C11 C61 165.93(14) . .
C141 P1 C11 C61 -76.31(16) . .
Rh1 P1 C11 C61 27.96(15) . .
C61 C11 C21 C31 -2.5(3) . .
P1 C11 C21 C31 -175.87(17) . .
C11 C21 C31 C41 0.5(3) . .
C21 C31 C41 C51 0.5(4) . .
C31 C41 C51 C61 0.4(3) . .
C41 C51 C61 C11 -2.4(3) . .
C41 C51 C61 C71 175.8(2) . .
C21 C11 C61 C51 3.4(3) . .
P1 C11 C61 C51 177.80(16) . .
C21 C11 C61 C71 -174.72(19) . .
P1 C11 C61 C71 -0.3(2) . .
C51 C61 C71 C81 -128.2(2) . .
C11 C61 C71 C81 49.9(3) . .
C51 C61 C71 Rh1 151.85(16) . .
C11 C61 C71 Rh1 -30.0(2) . .
C72 Rh1 C71 C81 123.60(13) . .
C82 Rh1 C71 C81 86.48(13) . .
P1 Rh1 C71 C81 -86.13(12) . .
C72 Rh1 C71 C61 -114.10(14) . .
C81 Rh1 C71 C61 122.3(2) . .
C82 Rh1 C71 C61 -151.21(14) . .
P1 Rh1 C71 C61 36.18(13) . .
C61 C71 C81 C91 2.3(3) . .
Rh1 C71 C81 C91 102.9(2) . .
C61 C71 C81 Rh1 -100.6(2) . .
C72 Rh1 C81 C71 -63.07(14) . .
C82 Rh1 C81 C71 -95.36(13) . .
P2 Rh1 C81 C71 -167.28(10) . .
P1 Rh1 C81 C71 86.61(12) . .
C72 Rh1 C81 C91 175.29(14) . .
C82 Rh1 C81 C91 143.01(15) . .
C71 Rh1 C81 C91 -121.6(2) . .
P2 Rh1 C81 C91 71.08(19) . .
P1 Rh1 C81 C91 -35.03(14) . .
C71 C81 C91 C101 128.1(2) . .
Rh1 C81 C91 C101 -149.77(18) . .
C71 C81 C91 C141 -46.8(3) . .
Rh1 C81 C91 C141 35.4(2) . .
C141 C91 C101 C111 4.9(4) . .
C81 C91 C101 C111 -170.0(2) . .
C91 C101 C111 C121 1.2(4) . .
C101 C111 C121 C131 -3.9(4) . .
C111 C121 C131 C141 0.4(4) . .
C121 C131 C141 C91 5.8(3) . .
C121 C131 C141 P1 -179.30(18) . .
C101 C91 C141 C131 -8.4(3) . .
C81 C91 C141 C131 166.4(2) . .
C101 C91 C141 P1 175.83(17) . .
C81 C91 C141 P1 -9.3(3) . .
C151 P1 C141 C131 25.2(2) . .
C11 P1 C141 C131 -92.1(2) . .
Rh1 P1 C141 C131 165.82(19) . .
C151 P1 C141 C91 -159.51(15) . .
C11 P1 C141 C91 83.24(16) . .
Rh1 P1 C141 C91 -18.86(16) . .
C11 P1 C151 C201 145.79(16) . .
C141 P1 C151 C201 39.81(19) . .
Rh1 P1 C151 C201 -89.60(17) . .
C11 P1 C151 C161 -42.62(19) . .
C141 P1 C151 C161 -148.60(16) . .
Rh1 P1 C151 C161 81.99(18) . .
C201 C151 C161 C171 -6.9(3) . .
P1 C151 C161 C171 -178.59(16) . .
C201 C151 C161 C211 168.0(2) . .
P1 C151 C161 C211 -3.7(3) . .
C151 C161 C171 C181 3.5(3) . .
C211 C161 C171 C181 -171.8(2) . .
C161 C171 C181 C191 0.9(3) . .
C161 C171 C181 C221 177.2(2) . .
C171 C181 C191 C201 -2.0(3) . .
C221 C181 C191 C201 -178.2(2) . .
C181 C191 C201 C151 -1.5(3) . .
C181 C191 C201 C231 175.9(2) . .
C161 C151 C201 C191 5.9(3) . .
P1 C151 C201 C191 177.59(16) . .
C161 C151 C201 C231 -171.3(2) . .
P1 C151 C201 C231 0.4(3) . .
C152 P2 C12 C22 22.4(2) . .
C142 P2 C12 C22 -93.1(2) . .
Rh1 P2 C12 C22 163.95(18) . .
C152 P2 C12 C62 -164.06(14) . .
C142 P2 C12 C62 80.49(15) . .
Rh1 P2 C12 C62 -22.46(15) . .
C62 C12 C22 C32 5.0(3) . .
P2 C12 C22 C32 177.96(17) . .
C12 C22 C32 C42 -0.7(3) . .
C22 C32 C42 C52 -2.0(4) . .
C32 C42 C52 C62 0.5(3) . .
C42 C52 C62 C12 3.6(3) . .
C42 C52 C62 C72 -172.75(19) . .
C22 C12 C62 C52 -6.4(3) . .
P2 C12 C62 C52 179.42(15) . .
C22 C12 C62 C72 169.90(19) . .
P2 C12 C62 C72 -4.3(2) . .
C52 C62 C72 C82 125.1(2) . .
C12 C62 C72 C82 -51.1(3) . .
C52 C62 C72 Rh1 -152.51(16) . .
C12 C62 C72 Rh1 31.2(2) . .
C81 Rh1 C72 C82 -62.18(13) . .
C71 Rh1 C72 C82 -94.59(13) . .
P2 Rh1 C72 C82 87.15(11) . .
P1 Rh1 C72 C82 -166.66(10) . .
C81 Rh1 C72 C62 176.72(13) . .
C82 Rh1 C72 C62 -121.10(19) . .
C71 Rh1 C72 C62 144.31(14) . .
P2 Rh1 C72 C62 -33.95(12) . .
P1 Rh1 C72 C62 72.24(17) . .
C62 C72 C82 C92 2.3(3) . .
Rh1 C72 C82 C92 -101.13(19) . .
C62 C72 C82 Rh1 103.47(19) . .
C81 Rh1 C82 C72 124.31(13) . .
C71 Rh1 C82 C72 87.45(13) . .
P2 Rh1 C82 C72 -85.66(11) . .
C72 Rh1 C82 C92 121.29(19) . .
C81 Rh1 C82 C92 -114.40(14) . .
C71 Rh1 C82 C92 -151.26(14) . .
P2 Rh1 C82 C92 35.64(13) . .
C72 C82 C92 C102 -129.0(2) . .
Rh1 C82 C92 C102 151.32(16) . .
C72 C82 C92 C142 48.9(3) . .
Rh1 C82 C92 C142 -30.8(2) . .
C142 C92 C102 C112 -2.6(3) . .
C82 C92 C102 C112 175.32(19) . .
C92 C102 C112 C122 -0.9(3) . .
C102 C112 C122 C132 1.8(3) . .
C112 C122 C132 C142 0.9(3) . .
C122 C132 C142 C92 -4.5(3) . .
C122 C132 C142 P2 -178.43(17) . .
C102 C92 C142 C132 5.3(3) . .
C82 C92 C142 C132 -172.58(19) . .
C102 C92 C142 P2 -179.88(15) . .
C82 C92 C142 P2 2.2(2) . .
C152 P2 C142 C132 -24.1(2) . .
C12 P2 C142 C132 94.8(2) . .
Rh1 P2 C142 C132 -160.29(18) . .
C152 P2 C142 C92 161.60(15) . .
C12 P2 C142 C92 -79.54(16) . .
Rh1 P2 C142 C92 25.37(15) . .
C12 P2 C152 C162 39.2(2) . .
C142 P2 C152 C162 144.43(17) . .
Rh1 P2 C152 C162 -92.55(18) . .
C12 P2 C152 C202 -148.81(17) . .
C142 P2 C152 C202 -43.5(2) . .
Rh1 P2 C152 C202 79.49(19) . .
C202 C152 C162 C172 6.9(3) . .
P2 C152 C162 C172 178.83(17) . .
C202 C152 C162 C212 -168.9(2) . .
P2 C152 C162 C212 3.1(3) . .
C152 C162 C172 C182 -1.5(4) . .
C212 C162 C172 C182 174.6(2) . .
C162 C172 C182 C192 -3.1(4) . .
C162 C172 C182 C222 -179.3(3) . .
C172 C182 C192 C202 2.3(4) . .
C222 C182 C192 C202 178.5(3) . .
C182 C192 C202 C152 3.0(4) . .
C182 C192 C202 C232 -172.2(2) . .
C162 C152 C202 C192 -7.6(3) . .
P2 C152 C202 C192 -179.70(18) . .
C162 C152 C202 C232 167.2(2) . .
P2 C152 C202 C232 -4.9(3) . .
O3A S1A C1A F2A -65.7(4) . .
O2A S1A C1A F2A 175.4(3) . .
O1A S1A C1A F2A 55.7(3) . .
O3A S1A C1A F3A 55.5(4) . .
O2A S1A C1A F3A -63.4(3) . .
O1A S1A C1A F3A 177.0(3) . .
O3A S1A C1A F1A 174.2(3) . .
O2A S1A C1A F1A 55.2(3) . .
O1A S1A C1A F1A -64.4(3) . .
O1B S1B C1B F2B 44.9(10) . .
O3B S1B C1B F2B 165.6(7) . .
O2B S1B C1B F2B -73.9(8) . .
O1B S1B C1B F1B -72.1(10) . .
O3B S1B C1B F1B 48.6(8) . .
O2B S1B C1B F1B 169.0(8) . .
O1B S1B C1B F3B 169.6(10) . .
O3B S1B C1B F3B -69.6(8) . .
O2B S1B C1B F3B 50.8(9) . .
C14 Cl14 C14 Cl14 0.0 3_666 3_666
