#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106188.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_4106188
loop_
_publ_author_name
'Thomas S. Teets'
'Timothy R. Cook'
'Brian D. McCarthy'
'Daniel G. Nocera'
_publ_section_title
;
 Oxygen Reduction to Water Mediated by a Dirhodium Hydrido-Chloride
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8114
_journal_page_last               8117
_journal_paper_doi               10.1021/ja201972v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C31 H47.5 Cl3 F24 N4 O8 P4 Rh2'
_chemical_formula_weight         1496.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.021(3)
_cell_length_b                   11.0442(7)
_cell_length_c                   25.8534(16)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.25
_cell_volume                     10786.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            125079
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       block
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         16465
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+31.9373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                13961
_reflns_number_total             16465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201972v_si_004.cif
_cod_data_source_block           dfix
_cod_original_cell_volume        10786.1(11)
_cod_original_formula_sum        'C31 H47.50 Cl3 F24 N4 O8 P4 Rh2'
_cod_database_code               4106188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.100928(3) -0.897271(12) 0.788844(6) 0.01137(3) Uani 1 1 d . . .
Rh2 Rh 0.158178(4) -0.897589(13) 0.772815(7) 0.01434(4) Uani 1 1 d D . .
H1 H 0.1504(6) -0.7590(10) 0.7743(11) 0.017 Uiso 1 1 d D . .
P1 P 0.137050(13) -0.90917(5) 0.89080(2) 0.01781(10) Uani 1 1 d . . .
P2 P 0.196039(13) -0.87640(5) 0.87324(2) 0.02053(10) Uani 1 1 d . . .
P3 P 0.061823(12) -0.88768(4) 0.68813(2) 0.01278(8) Uani 1 1 d . . .
P4 P 0.121471(13) -0.87889(4) 0.67207(2) 0.01434(9) Uani 1 1 d DU A .
Cl1 Cl 0.051292(12) -0.91088(4) 0.81056(2) 0.01837(9) Uani 1 1 d . . .
Cl2 Cl 0.103306(11) -0.67816(4) 0.79018(2) 0.01579(8) Uani 1 1 d . . .
Cl3 Cl 0.167972(13) -1.11955(4) 0.76768(2) 0.02053(9) Uani 1 1 d . . .
N1 N 0.18004(5) -0.8816(2) 0.91921(8) 0.0294(4) Uani 1 1 d . . .
N2 N 0.07809(4) -0.86304(15) 0.64356(7) 0.0163(3) Uani 1 1 d . . .
C1 C 0.20423(6) -0.8705(3) 0.98558(11) 0.0479(8) Uani 1 1 d . . .
H1A H 0.2288 -0.8727 0.9952 0.072 Uiso 1 1 calc R . .
H1B H 0.2000 -0.9378 1.0058 0.072 Uiso 1 1 calc R . .
H1C H 0.1997 -0.7936 0.9994 0.072 Uiso 1 1 calc R . .
C2 C 0.05400(6) -0.8424(2) 0.57780(9) 0.0270(4) Uani 1 1 d . . .
H2A H 0.0375 -0.9105 0.5604 0.041 Uiso 1 1 calc R . .
H2B H 0.0680 -0.8358 0.5582 0.041 Uiso 1 1 calc R . .
H2C H 0.0407 -0.7674 0.5715 0.041 Uiso 1 1 calc R . .
O1 O 0.12897(4) -0.83079(14) 0.93431(6) 0.0236(3) Uani 1 1 d . . .
C11 C 0.10583(6) -0.7299(2) 0.92044(10) 0.0244(4) Uani 1 1 d . . .
H11A H 0.0880 -0.7479 0.9318 0.029 Uiso 1 1 calc R . .
H11B H 0.0932 -0.7132 0.8766 0.029 Uiso 1 1 calc R . .
C12 C 0.12741(7) -0.6218(2) 0.95481(11) 0.0295(5) Uani 1 1 d . . .
F11 F 0.10646(5) -0.52529(15) 0.94144(8) 0.0474(4) Uani 1 1 d . . .
F12 F 0.14447(5) -0.63744(16) 1.01447(7) 0.0436(4) Uani 1 1 d . . .
F13 F 0.15208(4) -0.59433(14) 0.94096(7) 0.0378(3) Uani 1 1 d . . .
C21 C 0.11388(5) -1.0865(2) 0.93155(10) 0.0223(4) Uani 1 1 d . . .
H21A H 0.0962 -1.1336 0.8963 0.027 Uiso 1 1 calc R . .
H21B H 0.1016 -1.0195 0.9388 0.027 Uiso 1 1 calc R . .
C22 C 0.13245(7) -1.1666(3) 0.98628(13) 0.0422(7) Uani 1 1 d . . .
F21 F 0.14753(6) -1.2619(2) 0.97705(11) 0.0753(7) Uani 1 1 d . . .
F22 F 0.10913(5) -1.20694(17) 1.00061(8) 0.0521(5) Uani 1 1 d . . .
F23 F 0.15784(5) -1.1099(3) 1.03369(8) 0.0817(9) Uani 1 1 d . . .
O2 O 0.14041(4) -1.03980(15) 0.92084(7) 0.0240(3) Uani 1 1 d . . .
O3 O 0.21888(4) -0.75268(14) 0.89294(7) 0.0228(3) Uani 1 1 d . . .
C31 C 0.20168(5) -0.6409(2) 0.88846(10) 0.0230(4) Uani 1 1 d . . .
H31A H 0.2073 -0.6136 0.9289 0.028 Uiso 1 1 calc R . .
H31B H 0.1757 -0.6505 0.8628 0.028 Uiso 1 1 calc R . .
C32 C 0.21470(5) -0.5496(2) 0.86110(10) 0.0228(4) Uani 1 1 d . . .
F31 F 0.24976(3) -0.55398(14) 0.88540(6) 0.0342(3) Uani 1 1 d . . .
F32 F 0.20641(4) -0.43780(14) 0.86851(8) 0.0410(4) Uani 1 1 d . . .
F33 F 0.20057(4) -0.56711(13) 0.80187(6) 0.0290(3) Uani 1 1 d . . .
O4 O 0.23110(4) -0.95826(16) 0.90652(8) 0.0330(4) Uani 1 1 d . . .
C41 C 0.22884(6) -1.0858(2) 0.91424(12) 0.0335(6) Uani 1 1 d . . .
H41A H 0.2165 -1.1272 0.8747 0.040 Uiso 1 1 calc R . .
H41B H 0.2157 -1.1015 0.9352 0.040 Uiso 1 1 calc R . .
C42 C 0.26602(6) -1.1300(2) 0.95108(10) 0.0256(4) Uani 1 1 d . . .
F41 F 0.28489(5) -1.10710(16) 0.92546(9) 0.0478(4) Uani 1 1 d . . .
F42 F 0.26600(4) -1.25013(13) 0.95835(7) 0.0354(3) Uani 1 1 d . . .
F43 F 0.28332(4) -1.08137(14) 1.00573(7) 0.0382(4) Uani 1 1 d . . .
O5 O 0.03974(4) -1.00926(13) 0.65655(7) 0.0204(3) Uani 1 1 d . . .
C51 C 0.01437(5) -1.0557(2) 0.67029(10) 0.0235(4) Uani 1 1 d . . .
H51A H -0.0001 -0.9891 0.6721 0.028 Uiso 1 1 calc R . .
H51B H 0.0265 -1.0977 0.7097 0.028 Uiso 1 1 calc R . .
C52 C -0.00856(6) -1.1425(2) 0.62109(12) 0.0312(5) Uani 1 1 d . . .
F51 F 0.01011(5) -1.22977(17) 0.61508(11) 0.0670(6) Uani 1 1 d . . .
F52 F -0.03130(4) -1.19670(15) 0.63348(9) 0.0454(4) Uani 1 1 d . . .
F53 F -0.02771(5) -1.08885(19) 0.56852(8) 0.0595(5) Uani 1 1 d . . .
O6 O 0.03115(4) -0.78838(15) 0.66220(7) 0.0260(3) Uani 1 1 d . . .
C61 C 0.01700(5) -0.72400(17) 0.69289(9) 0.0170(3) Uani 1 1 d . . .
H61A H 0.0362 -0.6990 0.7334 0.020 Uiso 1 1 calc R . .
H61B H 0.0001 -0.7755 0.6974 0.020 Uiso 1 1 calc R . .
C62 C -0.00138(7) -0.6157(2) 0.65532(11) 0.0329(5) Uani 1 1 d . . .
F61 F -0.01646(6) -0.55425(19) 0.68106(9) 0.0673(6) Uani 1 1 d . . .
F62 F 0.02023(6) -0.54038(15) 0.64987(9) 0.0590(5) Uani 1 1 d . . .
F63 F -0.02706(4) -0.64459(16) 0.59945(7) 0.0464(4) Uani 1 1 d . . .
O7 O 0.13064(4) -0.76643(12) 0.64264(6) 0.0185(3) Uani 1 1 d . . .
C71 C 0.12992(6) -0.64706(17) 0.66254(10) 0.0231(4) Uani 1 1 d . . .
H71A H 0.1504 -0.6340 0.7037 0.028 Uiso 1 1 calc R . .
H71B H 0.1079 -0.6338 0.6632 0.028 Uiso 1 1 calc R . .
C72 C 0.13162(6) -0.56161(19) 0.61890(11) 0.0262(4) Uani 1 1 d . . .
F71 F 0.16025(5) -0.57918(15) 0.61511(9) 0.0486(4) Uani 1 1 d . . .
F72 F 0.10399(5) -0.57186(15) 0.56378(7) 0.0445(4) Uani 1 1 d . . .
F73 F 0.13263(5) -0.44767(12) 0.63741(7) 0.0395(4) Uani 1 1 d . . .
O8 O 0.12292(4) -0.97837(13) 0.62854(7) 0.0216(3) Uani 1 1 d DU . .
C81 C 0.15652(11) -1.0085(4) 0.63723(19) 0.0193(8) Uani 0.477(2) 1 d PDU A 1
H81A H 0.1729 -1.0347 0.6793 0.023 Uiso 0.477(2) 1 calc PR A 1
H81B H 0.1670 -0.9385 0.6281 0.023 Uiso 0.477(2) 1 calc PR A 1
C82 C 0.14912(11) -1.1102(4) 0.5940(2) 0.0198(8) Uani 0.477(2) 1 d PDU A 1
F81 F 0.17846(8) -1.1343(3) 0.59212(14) 0.0312(7) Uani 0.477(2) 1 d PDU A 1
F82 F 0.13953(8) -1.2118(2) 0.60954(13) 0.0274(6) Uani 0.477(2) 1 d PDU A 1
F83 F 0.12316(8) -1.0831(3) 0.53752(13) 0.0269(6) Uani 0.477(2) 1 d PDU A 1
C81A C 0.10747(12) -1.0945(3) 0.61797(18) 0.0225(8) Uani 0.523(2) 1 d PDU A 2
H81C H 0.0848 -1.0894 0.6172 0.027 Uiso 0.523(2) 1 calc PR A 2
H81D H 0.1234 -1.1494 0.6512 0.027 Uiso 0.523(2) 1 calc PR A 2
C82A C 0.10101(16) -1.1444(4) 0.5599(2) 0.0434(13) Uani 0.523(2) 1 d PDU A 2
F81A F 0.13153(15) -1.1534(5) 0.5599(3) 0.0814(16) Uani 0.523(2) 1 d PDU A 2
F82A F 0.08141(14) -1.0787(3) 0.51258(15) 0.0806(16) Uani 0.523(2) 1 d PDU A 2
F83A F 0.08628(10) -1.2549(3) 0.55068(14) 0.0479(9) Uani 0.523(2) 1 d PDU A 2
C2S C 0.04816(12) -1.3127(5) 0.5353(3) 0.0544(16) Uani 0.50 1 d PDU B -1
H2S1 H 0.0633 -1.3440 0.5202 0.065 Uiso 0.50 1 calc PR B -1
H2S2 H 0.0593 -1.3340 0.5784 0.065 Uiso 0.50 1 calc PR B -1
C1S C 0.04432(16) -1.1886(6) 0.5277(3) 0.0625(19) Uani 0.50 1 d PDU B -1
H1S1 H 0.0337 -1.1689 0.4849 0.094 Uiso 0.50 1 calc PR B -1
H1S2 H 0.0676 -1.1498 0.5508 0.094 Uiso 0.50 1 calc PR B -1
H1S3 H 0.0289 -1.1592 0.5421 0.094 Uiso 0.50 1 calc PR B -1
C3S C 0.01476(10) -1.3612(3) 0.50286(18) 0.0682(10) Uani 1 1 d DU . .
H3S1 H -0.0009 -1.3243 0.5156 0.082 Uiso 1 1 calc R B .
H3S2 H 0.0045 -1.3454 0.4593 0.082 Uiso 1 1 calc R . .
C4S C 0.01765(7) -1.4823(3) 0.5136(2) 0.112(2) Uani 1 1 d DU . .
H4S1 H 0.0307 -1.4997 0.5574 0.134 Uiso 1 1 calc R . .
H4S2 H 0.0297 -1.5229 0.4949 0.134 Uiso 1 1 calc R . .
C100 C 0.10050(5) -1.07025(18) 0.78419(9) 0.0172(3) Uani 1 1 d . . .
N3 N 0.09733(4) -1.17414(16) 0.78149(8) 0.0210(3) Uani 1 1 d . . .
C101 C 0.09738(6) -1.30706(18) 0.78048(11) 0.0239(4) Uani 1 1 d . . .
C102 C 0.13205(7) -1.3472(2) 0.83560(15) 0.0480(8) Uani 1 1 d . . .
H10A H 0.1520 -1.3112 0.8342 0.072 Uiso 1 1 calc R . .
H10B H 0.1338 -1.4357 0.8358 0.072 Uiso 1 1 calc R . .
H10C H 0.1326 -1.3205 0.8723 0.072 Uiso 1 1 calc R . .
C103 C 0.09538(8) -1.3465(2) 0.72253(14) 0.0398(6) Uani 1 1 d . . .
H10D H 0.0736 -1.3150 0.6879 0.060 Uiso 1 1 calc R . .
H10E H 0.0954 -1.4351 0.7207 0.060 Uiso 1 1 calc R . .
H10F H 0.1159 -1.3147 0.7216 0.060 Uiso 1 1 calc R . .
C104 C 0.06556(7) -1.3513(2) 0.78341(13) 0.0336(5) Uani 1 1 d . . .
H10G H 0.0669 -1.3199 0.8200 0.050 Uiso 1 1 calc R . .
H10H H 0.0655 -1.4400 0.7843 0.050 Uiso 1 1 calc R . .
H10I H 0.0437 -1.3226 0.7479 0.050 Uiso 1 1 calc R . .
C200 C 0.19851(5) -0.85714(18) 0.76246(10) 0.0206(4) Uani 1 1 d DU C .
N4 N 0.22160(5) -0.82627(16) 0.75693(9) 0.0244(4) Uani 1 1 d DU . .
C202 C 0.24887(7) -0.64686(19) 0.74592(14) 0.0366(6) Uani 1 1 d DU . .
H201 H 0.2268 -0.6346 0.7074 0.055 Uiso 0.464(11) 1 calc PR C 1
H202 H 0.2688 -0.6143 0.7433 0.055 Uiso 0.464(11) 1 calc PR C 1
H203 H 0.2474 -0.6049 0.7780 0.055 Uiso 0.464(11) 1 calc PR C 1
H204 H 0.2259 -0.6109 0.7172 0.055 Uiso 0.536(11) 1 calc PR C 2
H205 H 0.2670 -0.6153 0.7382 0.055 Uiso 0.536(11) 1 calc PR C 2
H206 H 0.2552 -0.6262 0.7871 0.055 Uiso 0.536(11) 1 calc PR C 2
C201 C 0.2545(2) -0.7813(7) 0.7600(4) 0.0280(13) Uani 0.464(11) 1 d PDU C 1
C203 C 0.2532(3) -0.8418(6) 0.7063(5) 0.048(2) Uani 0.464(11) 1 d PDU C 1
H20D H 0.2727 -0.8115 0.7018 0.072 Uiso 0.464(11) 1 calc PR C 1
H20E H 0.2306 -0.8236 0.6697 0.072 Uiso 0.464(11) 1 calc PR C 1
H20F H 0.2556 -0.9296 0.7126 0.072 Uiso 0.464(11) 1 calc PR C 1
C204 C 0.28687(17) -0.8161(9) 0.8173(5) 0.056(2) Uani 0.464(11) 1 d PDU C 1
H20G H 0.2864 -0.9033 0.8239 0.085 Uiso 0.464(11) 1 calc PR C 1
H20H H 0.2877 -0.7717 0.8508 0.085 Uiso 0.464(11) 1 calc PR C 1
H20I H 0.3078 -0.7963 0.8150 0.085 Uiso 0.464(11) 1 calc PR C 1
C207 C 0.24667(16) -0.7845(5) 0.7384(3) 0.0209(12) Uani 0.536(11) 1 d PD C 2
C205 C 0.2338(2) -0.8222(6) 0.6738(3) 0.0372(15) Uani 0.536(11) 1 d PDU C 2
H20J H 0.2508 -0.7947 0.6624 0.056 Uiso 0.536(11) 1 calc PR C 2
H20K H 0.2106 -0.7856 0.6468 0.056 Uiso 0.536(11) 1 calc PR C 2
H20L H 0.2318 -0.9106 0.6705 0.056 Uiso 0.536(11) 1 calc PR C 2
C206 C 0.28177(13) -0.8401(5) 0.7822(4) 0.0352(15) Uani 0.536(11) 1 d PDU C 2
H20M H 0.2806 -0.9278 0.7758 0.053 Uiso 0.536(11) 1 calc PR C 2
H20N H 0.2875 -0.8233 0.8235 0.053 Uiso 0.536(11) 1 calc PR C 2
H20O H 0.3001 -0.8054 0.7759 0.053 Uiso 0.536(11) 1 calc PR C 2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
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
C100 Rh1 P3 89.84(6) . .
C100 Rh1 P1 89.64(6) . .
P3 Rh1 P1 176.164(17) . .
C100 Rh1 Cl2 175.89(6) . .
P3 Rh1 Cl2 88.369(16) . .
P1 Rh1 Cl2 92.393(18) . .
C100 Rh1 Cl1 88.45(5) . .
P3 Rh1 Cl1 91.415(16) . .
P1 Rh1 Cl1 84.772(17) . .
Cl2 Rh1 Cl1 95.297(16) . .
C100 Rh1 Rh2 88.25(5) . .
P3 Rh1 Rh2 92.353(13) . .
P1 Rh1 Rh2 91.431(14) . .
Cl2 Rh1 Rh2 88.124(11) . .
Cl1 Rh1 Rh2 174.982(12) . .
C200 Rh2 P4 89.07(6) . .
C200 Rh2 P2 87.04(7) . .
P4 Rh2 P2 168.74(2) . .
C200 Rh2 Cl3 91.32(6) . .
P4 Rh2 Cl3 93.953(18) . .
P2 Rh2 Cl3 96.692(19) . .
C200 Rh2 Rh1 166.86(6) . .
P4 Rh2 Rh1 90.301(13) . .
P2 Rh2 Rh1 91.090(14) . .
Cl3 Rh2 Rh1 101.820(12) . .
C200 Rh2 H1 90.4(9) . .
P4 Rh2 H1 84.5(9) . .
P2 Rh2 H1 85.0(9) . .
Cl3 Rh2 H1 177.7(9) . .
Rh1 Rh2 H1 76.5(9) . .
O1 P1 O2 98.30(8) . .
O1 P1 N1 101.74(10) . .
O2 P1 N1 98.55(9) . .
O1 P1 Rh1 120.52(6) . .
O2 P1 Rh1 116.54(7) . .
N1 P1 Rh1 117.31(7) . .
O4 P2 O3 92.05(8) . .
O4 P2 N1 103.93(10) . .
O3 P2 N1 103.12(10) . .
O4 P2 Rh2 119.70(8) . .
O3 P2 Rh2 114.91(6) . .
N1 P2 Rh2 118.87(7) . .
O6 P3 O5 101.50(9) . .
O6 P3 N2 99.74(8) . .
O5 P3 N2 98.49(8) . .
O6 P3 Rh1 119.59(6) . .
O5 P3 Rh1 116.56(6) . .
N2 P3 Rh1 117.39(6) . .
O8 P4 O7 95.00(8) . .
O8 P4 N2 102.24(8) . .
O7 P4 N2 102.59(8) . .
O8 P4 Rh2 119.03(6) . .
O7 P4 Rh2 114.19(6) . .
N2 P4 Rh2 119.87(6) . .
C1 N1 P2 120.38(15) . .
C1 N1 P1 120.03(15) . .
P2 N1 P1 119.46(11) . .
C2 N2 P3 120.61(13) . .
C2 N2 P4 120.26(13) . .
P3 N2 P4 118.69(10) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C11 O1 P1 129.43(13) . .
O1 C11 C12 108.64(18) . .
O1 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
O1 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.3 . .
F11 C12 F12 107.9(2) . .
F11 C12 F13 107.3(2) . .
F12 C12 F13 106.6(2) . .
F11 C12 C11 109.8(2) . .
F12 C12 C11 113.0(2) . .
F13 C12 C11 112.04(19) . .
O2 C21 C22 106.93(17) . .
O2 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O2 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.6 . .
F23 C22 F21 106.2(3) . .
F23 C22 F22 107.8(2) . .
F21 C22 F22 108.2(2) . .
F23 C22 C21 112.8(2) . .
F21 C22 C21 112.1(2) . .
F22 C22 C21 109.5(2) . .
C21 O2 P1 122.42(13) . .
C31 O3 P2 119.31(12) . .
O3 C31 C32 107.74(16) . .
O3 C31 H31A 110.2 . .
C32 C31 H31A 110.2 . .
O3 C31 H31B 110.2 . .
C32 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
F32 C32 F31 107.59(18) . .
F32 C32 F33 107.35(18) . .
F31 C32 F33 106.20(17) . .
F32 C32 C31 110.83(18) . .
F31 C32 C31 112.48(18) . .
F33 C32 C31 112.10(18) . .
C41 O4 P2 120.78(14) . .
O4 C41 C42 106.19(18) . .
O4 C41 H41A 110.5 . .
C42 C41 H41A 110.5 . .
O4 C41 H41B 110.5 . .
C42 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
F41 C42 F43 106.9(2) . .
F41 C42 F42 107.72(19) . .
F43 C42 F42 107.03(18) . .
F41 C42 C41 112.5(2) . .
F43 C42 C41 112.9(2) . .
F42 C42 C41 109.53(19) . .
C51 O5 P3 121.19(13) . .
O5 C51 C52 106.90(18) . .
O5 C51 H51A 110.3 . .
C52 C51 H51A 110.3 . .
O5 C51 H51B 110.3 . .
C52 C51 H51B 110.3 . .
H51A C51 H51B 108.6 . .
F53 C52 F51 108.3(2) . .
F53 C52 F52 106.7(2) . .
F51 C52 F52 106.7(2) . .
F53 C52 C51 112.6(2) . .
F51 C52 C51 112.2(2) . .
F52 C52 C51 110.1(2) . .
C61 O6 P3 128.81(13) . .
O6 C61 C62 106.49(17) . .
O6 C61 H61A 110.4 . .
C62 C61 H61A 110.4 . .
O6 C61 H61B 110.4 . .
C62 C61 H61B 110.4 . .
H61A C61 H61B 108.6 . .
F62 C62 F63 106.8(2) . .
F62 C62 F61 107.5(2) . .
F63 C62 F61 107.3(2) . .
F62 C62 C61 113.2(2) . .
F63 C62 C61 112.8(2) . .
F61 C62 C61 108.9(2) . .
C71 O7 P4 119.11(12) . .
O7 C71 C72 106.98(17) . .
O7 C71 H71A 110.3 . .
C72 C71 H71A 110.3 . .
O7 C71 H71B 110.3 . .
C72 C71 H71B 110.3 . .
H71A C71 H71B 108.6 . .
F72 C72 F71 106.9(2) . .
F72 C72 F73 108.02(19) . .
F71 C72 F73 107.78(19) . .
F72 C72 C71 112.53(19) . .
F71 C72 C71 112.27(19) . .
F73 C72 C71 109.10(19) . .
C81A O8 C81 100.2(3) . .
C81A O8 P4 124.88(18) . .
C81 O8 P4 117.76(19) . .
O8 C81 C82 104.4(3) . .
O8 C81 H81A 110.9 . .
C82 C81 H81A 110.9 . .
O8 C81 H81B 110.9 . .
C82 C81 H81B 110.9 . .
H81A C81 H81B 108.9 . .
F82 C82 F81 107.7(3) . .
F82 C82 F83 106.9(4) . .
F81 C82 F83 107.5(3) . .
F82 C82 C81 112.8(3) . .
F81 C82 C81 109.3(4) . .
F83 C82 C81 112.4(4) . .
O8 C81A C82A 110.9(3) . .
O8 C81A H81C 109.5 . .
C82A C81A H81C 109.5 . .
O8 C81A H81D 109.5 . .
C82A C81A H81D 109.5 . .
H81C C81A H81D 108.0 . .
F82A C82A F83A 108.3(4) . .
F82A C82A F81A 102.8(5) . .
F83A C82A F81A 108.9(4) . .
F82A C82A C81A 115.8(4) . .
F83A C82A C81A 110.0(4) . .
F81A C82A C81A 110.8(5) . .
C3S C2S C1S 106.6(4) . .
C3S C2S H2S1 110.4 . .
C1S C2S H2S1 110.4 . .
C3S C2S H2S2 110.4 . .
C1S C2S H2S2 110.4 . .
H2S1 C2S H2S2 108.6 . .
C4S C3S C2S 107.5(4) . .
C4S C3S H3S1 110.2 . .
C2S C3S H3S1 110.2 . .
C4S C3S H3S2 110.2 . .
C2S C3S H3S2 110.2 . .
H3S1 C3S H3S2 108.5 . .
C3S C4S C4S 102.2(4) . 5_526
C3S C4S H4S1 111.3 . .
C4S C4S H4S1 111.3 5_526 .
C3S C4S H4S2 111.3 . .
C4S C4S H4S2 111.3 5_526 .
H4S1 C4S H4S2 109.2 . .
N3 C100 Rh1 173.56(16) . .
C100 N3 C101 173.87(19) . .
N3 C101 C103 107.71(18) . .
N3 C101 C104 108.09(17) . .
C103 C101 C104 111.6(2) . .
N3 C101 C102 106.50(19) . .
C103 C101 C102 111.2(2) . .
C104 C101 C102 111.4(2) . .
C101 C102 H10A 109.5 . .
C101 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C101 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C101 C103 H10D 109.5 . .
C101 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C101 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C101 C104 H10G 109.5 . .
C101 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C101 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
N4 C200 Rh2 175.76(18) . .
C200 N4 C207 170.0(3) . .
C200 N4 C201 171.0(4) . .
C207 N4 C201 18.7(3) . .
C201 C202 C207 18.2(3) . .
C201 C202 H201 109.5 . .
C207 C202 H201 92.5 . .
C201 C202 H202 109.5 . .
C207 C202 H202 110.9 . .
H201 C202 H202 109.5 . .
C201 C202 H203 109.5 . .
C207 C202 H203 123.4 . .
H201 C202 H203 109.5 . .
H202 C202 H203 109.5 . .
C201 C202 H204 123.7 . .
C207 C202 H204 109.5 . .
H201 C202 H204 22.5 . .
H202 C202 H204 114.3 . .
H203 C202 H204 87.5 . .
C201 C202 H205 110.3 . .
C207 C202 H205 109.5 . .
H201 C202 H205 103.2 . .
H202 C202 H205 6.7 . .
H203 C202 H205 114.7 . .
H204 C202 H205 109.5 . .
C201 C202 H206 92.7 . .
C207 C202 H206 109.5 . .
H201 C202 H206 130.7 . .
H202 C202 H206 103.0 . .
H203 C202 H206 22.4 . .
H204 C202 H206 109.5 . .
H205 C202 H206 109.5 . .
C204 C201 N4 111.9(5) . .
C204 C201 C203 111.4(7) . .
N4 C201 C203 103.1(5) . .
C204 C201 C202 116.6(6) . .
N4 C201 C202 106.2(5) . .
C203 C201 C202 106.7(5) . .
N4 C207 C206 106.2(4) . .
N4 C207 C205 110.5(4) . .
C206 C207 C205 112.0(5) . .
N4 C207 C202 106.1(4) . .
C206 C207 C202 109.7(4) . .
C205 C207 C202 112.0(4) . .
C207 C205 H20J 109.5 . .
C207 C205 H20K 109.5 . .
H20J C205 H20K 109.5 . .
C207 C205 H20L 109.5 . .
H20J C205 H20L 109.5 . .
H20K C205 H20L 109.5 . .
C207 C206 H20M 109.5 . .
C207 C206 H20N 109.5 . .
H20M C206 H20N 109.5 . .
C207 C206 H20O 109.5 . .
H20M C206 H20O 109.5 . .
H20N C206 H20O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C100 1.914(2) .
Rh1 P3 2.2698(5) .
Rh1 P1 2.2781(5) .
Rh1 Cl2 2.4216(5) .
Rh1 Cl1 2.5243(5) .
Rh1 Rh2 2.7560(2) .
Rh2 C200 1.9779(19) .
Rh2 P4 2.2618(5) .
Rh2 P2 2.2650(6) .
Rh2 Cl3 2.5043(5) .
Rh2 H1 1.574(10) .
P1 O1 1.5976(17) .
P1 O2 1.6089(16) .
P1 N1 1.6693(18) .
P2 O4 1.6052(16) .
P2 O3 1.6161(16) .
P2 N1 1.6645(19) .
P3 O6 1.5957(15) .
P3 O5 1.6123(15) .
P3 N2 1.6619(16) .
P4 O8 1.5974(15) .
P4 O7 1.6123(14) .
P4 N2 1.6660(17) .
N1 C1 1.489(3) .
N2 C2 1.489(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O1 C11 1.425(3) .
C11 C12 1.500(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 F11 1.334(3) .
C12 F12 1.335(3) .
C12 F13 1.341(3) .
C21 O2 1.428(2) .
C21 C22 1.505(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 F23 1.318(4) .
C22 F21 1.329(4) .
C22 F22 1.334(3) .
O3 C31 1.422(3) .
C31 C32 1.503(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 F32 1.330(3) .
C32 F31 1.335(2) .
C32 F33 1.338(2) .
O4 C41 1.433(3) .
C41 C42 1.491(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 F41 1.326(3) .
C42 F43 1.326(3) .
C42 F42 1.340(3) .
O5 C51 1.430(2) .
C51 C52 1.496(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 F53 1.316(3) .
C52 F51 1.326(3) .
C52 F52 1.339(3) .
O6 C61 1.425(2) .
C61 C62 1.491(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 F62 1.325(3) .
C62 F63 1.338(3) .
C62 F61 1.341(3) .
O7 C71 1.421(2) .
C71 C72 1.502(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 F72 1.320(3) .
C72 F71 1.327(3) .
C72 F73 1.339(3) .
O8 C81A 1.411(4) .
O8 C81 1.417(4) .
C81 C82 1.498(6) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 F82 1.331(5) .
C82 F81 1.344(5) .
C82 F83 1.347(5) .
C81A C82A 1.483(6) .
C81A H81C 0.9900 .
C81A H81D 0.9900 .
C82A F82A 1.297(6) .
C82A F83A 1.345(5) .
C82A F81A 1.348(7) .
C2S C3S 1.373(4) .
C2S C1S 1.382(4) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C3S C4S 1.359(4) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C4S 1.393(4) 5_526
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C100 N3 1.154(3) .
N3 C101 1.468(3) .
C101 C103 1.518(3) .
C101 C104 1.522(3) .
C101 C102 1.524(3) .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C200 N4 1.148(3) .
N4 C207 1.484(6) .
N4 C201 1.494(7) .
C202 C201 1.518(8) .
C202 C207 1.530(6) .
C202 H201 0.9800 .
C202 H202 0.9800 .
C202 H203 0.9800 .
C202 H204 0.9800 .
C202 H205 0.9800 .
C202 H206 0.9800 .
C201 C204 1.486(9) .
C201 C203 1.517(8) .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C203 H20F 0.9800 .
C204 H20G 0.9800 .
C204 H20H 0.9800 .
C204 H20I 0.9800 .
C207 C206 1.500(6) .
C207 C205 1.522(7) .
C205 H20J 0.9800 .
C205 H20K 0.9800 .
C205 H20L 0.9800 .
C206 H20M 0.9800 .
C206 H20N 0.9800 .
C206 H20O 0.9800 .
