#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/60/4086045.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_4086045
loop_
_publ_author_name
'Arras, Janet'
'Speth, Hansjörg'
'Mayer, Hermann A.'
'Wesemann, Lars'
_publ_section_title
;
 Different Coordination Modes of the Ph2PCsp3PPh2Pincer Ligand in Rhodium
 Complexes as a Consequence of Csp3--H Metal Interaction
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3629
_journal_paper_doi               10.1021/acs.organomet.5b00437
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C55.5 H57 Cl2 P2 Rh'
_chemical_formula_weight         959.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                95.0030(10)
_cell_angle_beta                 93.9590(10)
_cell_angle_gamma                112.5340(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1790(3)
_cell_length_b                   12.6005(4)
_cell_length_c                   17.9554(5)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4830
_cell_measurement_theta_min      2.2915
_cell_volume                     2312.74(12)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30742
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.763
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear yellow-green'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0720P)²+3.9411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8729
_reflns_number_total             10404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00437_si_001.cif
_cod_data_source_block           hfs62_0m
_cod_depositor_comments
'Adding full bibliography for 4086045--4086050.cif.'
_cod_original_formula_sum        'C55.50 H57 Cl2 P2 Rh'
_cod_database_code               4086045
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.87629(2) 0.98624(2) 0.56525(2) 0.00942(7) Uani 1 1 d . . . . .
Cl1 Cl 0.93772(6) 0.86315(6) 0.47496(3) 0.01287(13) Uani 1 1 d . . . . .
P1 P 0.86400(6) 1.11768(6) 0.65242(4) 0.01012(14) Uani 1 1 d . . . . .
Cl3 Cl 0.72288(6) 1.02686(6) 0.47620(3) 0.01476(14) Uani 1 1 d . . . . .
C102 C 0.8230(3) 0.7804(2) 0.66731(14) 0.0120(5) Uani 1 1 d . . . . .
P2 P 0.72903(6) 0.82309(6) 0.59844(4) 0.01063(14) Uani 1 1 d . . . . .
C1 C 1.0714(3) 1.0734(2) 0.70227(14) 0.0133(5) Uani 1 1 d . . . . .
C2 C 1.1969(3) 1.1068(2) 0.73938(15) 0.0151(5) Uani 1 1 d . . . . .
H2 H 1.2451 1.0604 0.7292 0.018 Uiso 1 1 calc R U . . .
C3 C 1.2524(3) 1.2060(3) 0.79067(16) 0.0179(6) Uani 1 1 d . . . . .
H3 H 1.3379 1.2259 0.8147 0.022 Uiso 1 1 calc R U . . .
C4 C 1.0095(2) 0.9658(2) 0.64480(14) 0.0119(5) Uani 1 1 d . . . . .
H4 H 1.0812 0.9591 0.6169 0.014 Uiso 1 1 calc R U . . .
C5 C 0.9533(3) 0.8561(2) 0.68238(14) 0.0124(5) Uani 1 1 d . . . . .
C6 C 0.5760(2) 0.8029(2) 0.63705(15) 0.0125(5) Uani 1 1 d . . . . .
C7 C 0.5655(3) 0.7964(2) 0.71388(15) 0.0171(6) Uani 1 1 d . . . . .
H7 H 0.6405 0.8087 0.7473 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4459(3) 0.7720(3) 0.74145(17) 0.0213(6) Uani 1 1 d . . . . .
H8 H 0.4393 0.7668 0.7936 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3361(3) 0.7550(3) 0.69316(18) 0.0234(7) Uani 1 1 d . . . . .
H9 H 0.2539 0.7359 0.7120 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3461(3) 0.7659(3) 0.61756(17) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.2716 0.7571 0.5848 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4660(3) 0.7898(2) 0.58965(16) 0.0155(5) Uani 1 1 d . . . . .
H11 H 0.4726 0.7974 0.5377 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6732(2) 0.7105(2) 0.51707(14) 0.0131(5) Uani 1 1 d . . . . .
C13 C 0.6252(3) 0.7346(3) 0.44952(15) 0.0169(6) Uani 1 1 d . . . . .
H13 H 0.6172 0.8066 0.4470 0.020 Uiso 1 1 calc R U . . .
C14 C 0.5893(3) 0.6533(3) 0.38592(16) 0.0206(6) Uani 1 1 d . . . . .
H14 H 0.5575 0.6704 0.3399 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5994(3) 0.5481(3) 0.38918(16) 0.0210(6) Uani 1 1 d . . . . .
H15 H 0.5738 0.4925 0.3457 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6467(3) 0.5236(3) 0.45578(17) 0.0209(6) Uani 1 1 d . . . . .
H16 H 0.6536 0.4511 0.4581 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6843(3) 0.6048(3) 0.51951(16) 0.0174(6) Uani 1 1 d . . . . .
H17 H 0.7177 0.5879 0.5650 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7238(2) 1.0912(2) 0.70430(14) 0.0120(5) Uani 1 1 d . . . . .
C19 C 0.6009(3) 1.0593(2) 0.66383(15) 0.0140(5) Uani 1 1 d . . . . .
H19 H 0.5909 1.0446 0.6105 0.017 Uiso 1 1 calc R U . . .
C20 C 0.4934(3) 1.0492(3) 0.70206(16) 0.0174(6) Uani 1 1 d . . . . .
H20 H 0.4104 1.0294 0.6747 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5077(3) 1.0682(3) 0.77997(16) 0.0199(6) Uani 1 1 d . . . . .
H21 H 0.4343 1.0619 0.8058 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6277(3) 1.0960(3) 0.82046(16) 0.0198(6) Uani 1 1 d . . . . .
H22 H 0.6360 1.1067 0.8739 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7368(3) 1.1085(2) 0.78281(15) 0.0151(5) Uani 1 1 d . . . . .
H23 H 0.8196 1.1287 0.8106 0.018 Uiso 1 1 calc R U . . .
C24 C 0.8913(3) 1.2598(2) 0.62205(14) 0.0138(5) Uani 1 1 d . . . . .
C25 C 0.7863(3) 1.2884(3) 0.60012(15) 0.0178(6) Uani 1 1 d . . . . .
H25 H 0.6999 1.2322 0.5982 0.021 Uiso 1 1 calc R U . . .
C26 C 0.8059(3) 1.3971(3) 0.58112(16) 0.0217(6) Uani 1 1 d . . . . .
H26 H 0.7331 1.4148 0.5661 0.026 Uiso 1 1 calc R U . . .
C27 C 0.9311(3) 1.4810(3) 0.58370(17) 0.0235(7) Uani 1 1 d . . . . .
H27 H 0.9444 1.5565 0.5719 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0368(3) 1.4530(3) 0.60373(16) 0.0220(6) Uani 1 1 d . . . . .
H28 H 1.1229 1.5094 0.6047 0.026 Uiso 1 1 calc R U . . .
C29 C 1.0175(3) 1.3431(2) 0.62243(15) 0.0160(6) Uani 1 1 d . . . . .
H29 H 1.0905 1.3246 0.6355 0.019 Uiso 1 1 calc R U . . .
C30 C 1.2448(3) 1.3909(3) 0.86167(15) 0.0170(6) Uani 1 1 d . . . . .
C31 C 1.3730(3) 1.4051(3) 0.90596(19) 0.0298(7) Uani 1 1 d . . . . .
H31A H 1.3585 1.3390 0.9343 0.045 Uiso 1 1 calc R U . . .
H31B H 1.4050 1.4767 0.9410 0.045 Uiso 1 1 calc R U . . .
H31C H 1.4376 1.4086 0.8710 0.045 Uiso 1 1 calc R U . . .
C32 C 1.2703(3) 1.4933(3) 0.81575(17) 0.0262(7) Uani 1 1 d . . . . .
H32A H 1.3040 1.5659 0.8499 0.039 Uiso 1 1 calc R U . . .
H32B H 1.1887 1.4851 0.7871 0.039 Uiso 1 1 calc R U . . .
H32C H 1.3344 1.4942 0.7810 0.039 Uiso 1 1 calc R U . . .
C33 C 1.1484(3) 1.3931(3) 0.91831(16) 0.0213(6) Uani 1 1 d . . . . .
H33A H 1.1310 1.3274 0.9474 0.032 Uiso 1 1 calc R U . . .
H33B H 1.0668 1.3877 0.8912 0.032 Uiso 1 1 calc R U . . .
H33C H 1.1861 1.4656 0.9525 0.032 Uiso 1 1 calc R U . . .
C34 C 0.7730(3) 0.6792(2) 0.70252(14) 0.0138(5) Uani 1 1 d . . . . .
H34 H 0.6835 0.6296 0.6912 0.017 Uiso 1 1 calc R U . . .
C35 C 0.8511(3) 0.6500(2) 0.75336(15) 0.0150(5) Uani 1 1 d . . . . .
C36 C 0.7978(3) 0.5431(2) 0.79530(15) 0.0161(6) Uani 1 1 d . . . . .
C37 C 0.6646(3) 0.4560(3) 0.75853(17) 0.0217(6) Uani 1 1 d . . . . .
H37A H 0.6371 0.3873 0.7851 0.032 Uiso 1 1 calc R U . . .
H37B H 0.6708 0.4334 0.7058 0.032 Uiso 1 1 calc R U . . .
H37C H 0.6006 0.4915 0.7612 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8919(3) 0.4808(3) 0.79741(18) 0.0253(7) Uani 1 1 d . . . . .
H38A H 0.9754 0.5324 0.8254 0.038 Uiso 1 1 calc R U . . .
H38B H 0.9058 0.4592 0.7459 0.038 Uiso 1 1 calc R U . . .
H38C H 0.8546 0.4109 0.8222 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7831(3) 0.5833(3) 0.87581(17) 0.0279(7) Uani 1 1 d . . . . .
H39A H 0.8678 0.6386 0.9004 0.042 Uiso 1 1 calc R U . . .
H39B H 0.7514 0.5164 0.9039 0.042 Uiso 1 1 calc R U . . .
H39C H 0.7207 0.6207 0.8747 0.042 Uiso 1 1 calc R U . . .
C40 C 0.9822(3) 0.7257(3) 0.76754(16) 0.0193(6) Uani 1 1 d . . . . .
H40 H 1.0387 0.7082 0.8018 0.023 Uiso 1 1 calc R U . . .
C41 C 1.0321(3) 0.8252(3) 0.73327(17) 0.0196(6) Uani 1 1 d . . . . .
H41 H 1.1218 0.8739 0.7444 0.023 Uiso 1 1 calc R U . . .
C601 C 0.4095(3) 0.8029(3) 0.96825(19) 0.0305(7) Uani 1 1 d . . . . .
C602 C 0.3258(4) 0.7142(3) 1.00293(19) 0.0336(8) Uani 1 1 d . . . . .
H602 H 0.3560 0.6606 1.0231 0.040 Uiso 1 1 calc R U . . .
C603 C 0.1996(4) 0.7026(4) 1.0086(2) 0.0448(10) Uani 1 1 d . . . . .
H603 H 0.1430 0.6410 1.0324 0.054 Uiso 1 1 calc R U . . .
C604 C 0.1553(4) 0.7799(4) 0.9800(3) 0.0538(12) Uani 1 1 d . . . . .
H604 H 0.0685 0.7727 0.9847 0.065 Uiso 1 1 calc R U . . .
C605 C 0.2373(4) 0.8687(4) 0.9443(3) 0.0557(12) Uani 1 1 d . . . . .
H605 H 0.2065 0.9218 0.9238 0.067 Uiso 1 1 calc R U . . .
C606 C 0.3638(4) 0.8795(4) 0.9389(2) 0.0412(9) Uani 1 1 d . . . . .
H606 H 0.4202 0.9404 0.9146 0.049 Uiso 1 1 calc R U . . .
C104 C 1.0616(2) 1.2455(2) 0.77002(14) 0.0130(5) Uani 1 1 d . . . . .
H104 H 1.0137 1.2922 0.7800 0.016 Uiso 1 1 calc R U . . .
C103 C 1.0064(2) 1.1464(2) 0.71770(14) 0.0112(5) Uani 1 1 d . . . . .
C105 C 1.1860(3) 1.2775(2) 0.80804(14) 0.0148(5) Uani 1 1 d . . . . .
C406 C 0.0918(11) 0.0821(11) -0.0170(6) 0.025(2) Uani 0.5 1 d . . P A -1
H406 H 0.1667 0.1519 -0.0152 0.030 Uiso 0.5 1 calc R U P A -1
C404 C -0.0912(9) -0.0698(8) -0.0895(7) 0.0360(19) Uani 0.5 1 d . . P A -1
H404 H -0.1422 -0.1053 -0.1362 0.043 Uiso 0.5 1 calc R U P A -1
C405 C 0.0151(8) 0.0303(8) -0.0858(5) 0.0301(17) Uani 0.5 1 d . . P A -1
H405 H 0.0381 0.0657 -0.1301 0.036 Uiso 0.5 1 calc R U P A -1
C401 C 0.0587(9) 0.0320(8) 0.0488(5) 0.0314(17) Uani 0.5 1 d . . P A -1
C400 C 0.1417(10) 0.0847(9) 0.1226(5) 0.042(2) Uani 0.5 1 d . . P A -1
H40A H 0.0871 0.0658 0.1639 0.064 Uiso 0.5 1 calc R U P A -1
H40B H 0.1827 0.1689 0.1235 0.064 Uiso 0.5 1 calc R U P A -1
H40C H 0.2094 0.0536 0.1284 0.064 Uiso 0.5 1 calc R U P A -1
C403 C -0.1249(9) -0.1201(8) -0.0240(6) 0.0351(19) Uani 0.5 1 d . . P A -1
H403 H -0.1994 -0.1902 -0.0263 0.042 Uiso 0.5 1 calc R U P A -1
C402 C -0.0506(11) -0.0689(11) 0.0449(7) 0.031(3) Uani 0.5 1 d . . P A -1
H402 H -0.0756 -0.1037 0.0893 0.037 Uiso 0.5 1 calc R U P A -1
C600 C 0.5478(4) 0.8154(4) 0.9633(3) 0.0484(10) Uani 1 1 d . . . . .
H60A H 0.5910 0.8786 0.9339 0.073 Uiso 1 1 calc R U . . .
H60B H 0.5483 0.7430 0.9387 0.073 Uiso 1 1 calc R U . . .
H60C H 0.5942 0.8326 1.0140 0.073 Uiso 1 1 calc R U . . .
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'
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
C4 Rh2 P1 85.98(7) . .
C4 Rh2 P2 86.21(7) . .
P1 Rh2 P2 100.72(3) . .
C4 Rh2 Cl1 86.45(7) . 2_776
P1 Rh2 Cl1 88.71(2) . 2_776
P2 Rh2 Cl1 167.60(2) . 2_776
C4 Rh2 Cl1 86.49(7) . .
P1 Rh2 Cl1 168.38(2) . .
P2 Rh2 Cl1 87.60(2) . .
Cl1 Rh2 Cl1 82.00(2) 2_776 .
C4 Rh2 Cl3 175.28(8) . .
P1 Rh2 Cl3 89.72(2) . .
P2 Rh2 Cl3 96.52(2) . .
Cl1 Rh2 Cl3 91.52(2) 2_776 .
Cl1 Rh2 Cl3 97.46(2) . .
Rh2 Cl1 Rh2 98.00(2) 2_776 .
C103 P1 C18 109.11(12) . .
C103 P1 C24 103.43(13) . .
C18 P1 C24 102.26(12) . .
C103 P1 Rh2 102.13(9) . .
C18 P1 Rh2 122.78(9) . .
C24 P1 Rh2 115.59(8) . .
C5 C102 C34 121.4(2) . .
C5 C102 P2 114.14(19) . .
C34 C102 P2 124.5(2) . .
C102 P2 C6 105.73(12) . .
C102 P2 C12 107.70(12) . .
C6 P2 C12 101.44(12) . .
C102 P2 Rh2 103.45(9) . .
C6 P2 Rh2 128.12(9) . .
C12 P2 Rh2 109.20(9) . .
C103 C1 C2 116.9(3) . .
C103 C1 C4 120.8(2) . .
C2 C1 C4 122.3(2) . .
C3 C2 C1 121.5(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C105 121.8(3) . .
C2 C3 H3 119.1 . .
C105 C3 H3 119.1 . .
C5 C4 C1 111.9(2) . .
C5 C4 Rh2 113.90(17) . .
C1 C4 Rh2 110.72(17) . .
C5 C4 H4 106.6 . .
C1 C4 H4 106.6 . .
Rh2 C4 H4 106.6 . .
C102 C5 C41 116.6(2) . .
C102 C5 C4 122.2(2) . .
C41 C5 C4 121.2(2) . .
C11 C6 C7 118.8(2) . .
C11 C6 P2 120.2(2) . .
C7 C6 P2 121.0(2) . .
C8 C7 C6 120.3(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 119.8(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C6 C11 C10 120.7(3) . .
C6 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C17 C12 C13 119.0(3) . .
C17 C12 P2 121.9(2) . .
C13 C12 P2 118.9(2) . .
C14 C13 C12 120.1(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C17 120.2(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C17 C16 120.4(3) . .
C12 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C23 C18 C19 119.7(2) . .
C23 C18 P1 121.6(2) . .
C19 C18 P1 118.54(19) . .
C20 C19 C18 119.8(2) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 120.0(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.6(2) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 120.0(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C18 C23 C22 119.8(2) . .
C18 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C29 118.4(3) . .
C25 C24 P1 120.7(2) . .
C29 C24 P1 120.9(2) . .
C26 C25 C24 121.1(3) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 120.5(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C28 119.1(3) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C27 C28 C29 120.6(3) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C24 120.3(3) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
C31 C30 C105 112.3(2) . .
C31 C30 C32 108.7(3) . .
C105 C30 C32 109.0(2) . .
C31 C30 C33 108.1(2) . .
C105 C30 C33 109.6(2) . .
C32 C30 C33 109.1(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C102 121.6(3) . .
C35 C34 H34 119.2 . .
C102 C34 H34 119.2 . .
C34 C35 C40 116.7(3) . .
C34 C35 C36 122.7(3) . .
C40 C35 C36 120.5(2) . .
C39 C36 C37 108.3(2) . .
C39 C36 C38 109.3(2) . .
C37 C36 C38 108.0(3) . .
C39 C36 C35 108.3(2) . .
C37 C36 C35 112.3(2) . .
C38 C36 C35 110.5(2) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C35 122.0(3) . .
C41 C40 H40 119.0 . .
C35 C40 H40 119.0 . .
C40 C41 C5 121.6(3) . .
C40 C41 H41 119.2 . .
C5 C41 H41 119.2 . .
C606 C601 C602 118.7(3) . .
C606 C601 C600 120.9(3) . .
C602 C601 C600 120.4(3) . .
C603 C602 C601 120.9(4) . .
C603 C602 H602 119.5 . .
C601 C602 H602 119.5 . .
C604 C603 C602 119.9(4) . .
C604 C603 H603 120.0 . .
C602 C603 H603 120.0 . .
C603 C604 C605 120.0(4) . .
C603 C604 H604 120.0 . .
C605 C604 H604 120.0 . .
C606 C605 C604 119.5(4) . .
C606 C605 H605 120.3 . .
C604 C605 H605 120.3 . .
C601 C606 C605 120.9(4) . .
C601 C606 H606 119.6 . .
C605 C606 H606 119.6 . .
C103 C104 C105 121.5(2) . .
C103 C104 H104 119.3 . .
C105 C104 H104 119.3 . .
C1 C103 C104 121.5(2) . .
C1 C103 P1 114.2(2) . .
C104 C103 P1 123.2(2) . .
C104 C105 C3 116.8(3) . .
C104 C105 C30 119.1(2) . .
C3 C105 C30 124.0(2) . .
C401 C406 C405 120.4(11) . .
C401 C406 H406 119.8 . .
C405 C406 H406 119.8 . .
C405 C404 C403 119.2(10) . .
C405 C404 H404 120.4 . .
C403 C404 H404 120.4 . .
C404 C405 C406 120.6(10) . .
C404 C405 H405 119.7 . .
C406 C405 H405 119.7 . .
C402 C401 C406 118.7(9) . .
C402 C401 C400 120.2(9) . .
C406 C401 C400 121.1(10) . .
C401 C400 H40A 109.5 . .
C401 C400 H40B 109.5 . .
H40A C400 H40B 109.5 . .
C401 C400 H40C 109.5 . .
H40A C400 H40C 109.5 . .
H40B C400 H40C 109.5 . .
C404 C403 C402 120.9(10) . .
C404 C403 H403 119.5 . .
C402 C403 H403 119.5 . .
C401 C402 C403 120.2(11) . .
C401 C402 H402 119.9 . .
C403 C402 H402 119.9 . .
C601 C600 H60A 109.5 . .
C601 C600 H60B 109.5 . .
H60A C600 H60B 109.5 . .
C601 C600 H60C 109.5 . .
H60A C600 H60C 109.5 . .
H60B C600 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh2 C4 2.095(3) .
Rh2 P1 2.2279(7) .
Rh2 P2 2.2465(7) .
Rh2 Cl1 2.4222(6) 2_776
Rh2 Cl1 2.4570(6) .
Rh2 Cl3 2.4893(6) .
Cl1 Rh2 2.4222(6) 2_776
P1 C103 1.807(3) .
P1 C18 1.814(3) .
P1 C24 1.836(3) .
C102 C5 1.393(4) .
C102 C34 1.408(4) .
C102 P2 1.815(3) .
P2 C6 1.826(3) .
P2 C12 1.836(3) .
C1 C103 1.396(4) .
C1 C2 1.399(4) .
C1 C4 1.524(4) .
C2 C3 1.386(4) .
C2 H2 0.9500 .
C3 C105 1.399(4) .
C3 H3 0.9500 .
C4 C5 1.521(4) .
C4 H4 1.0000 .
C5 C41 1.406(4) .
C6 C11 1.393(4) .
C6 C7 1.399(4) .
C7 C8 1.389(4) .
C7 H7 0.9500 .
C8 C9 1.388(4) .
C8 H8 0.9500 .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 C11 1.395(4) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.388(4) .
C12 C13 1.396(4) .
C13 C14 1.390(4) .
C13 H13 0.9500 .
C14 C15 1.379(4) .
C14 H14 0.9500 .
C15 C16 1.381(4) .
C15 H15 0.9500 .
C16 C17 1.390(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.396(4) .
C18 C19 1.402(4) .
C19 C20 1.393(4) .
C19 H19 0.9500 .
C20 C21 1.386(4) .
C20 H20 0.9500 .
C21 C22 1.383(4) .
C21 H21 0.9500 .
C22 C23 1.398(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.396(4) .
C24 C29 1.399(4) .
C25 C26 1.379(4) .
C25 H25 0.9500 .
C26 C27 1.388(4) .
C26 H26 0.9500 .
C27 C28 1.390(4) .
C27 H27 0.9500 .
C28 C29 1.393(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.530(4) .
C30 C105 1.534(4) .
C30 C32 1.537(4) .
C30 C33 1.538(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.388(4) .
C34 H34 0.9500 .
C35 C40 1.399(4) .
C35 C36 1.536(4) .
C36 C39 1.530(4) .
C36 C37 1.531(4) .
C36 C38 1.536(4) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.381(4) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C601 C606 1.378(5) .
C601 C602 1.383(5) .
C601 C600 1.502(5) .
C602 C603 1.374(5) .
C602 H602 0.9500 .
C603 C604 1.371(7) .
C603 H603 0.9500 .
C604 C605 1.386(7) .
C604 H604 0.9500 .
C605 C606 1.380(6) .
C605 H605 0.9500 .
C606 H606 0.9500 .
C104 C103 1.395(4) .
C104 C105 1.397(4) .
C104 H104 0.9500 .
C406 C401 1.393(12) .
C406 C405 1.404(12) .
C406 H406 0.9500 .
C404 C405 1.354(13) .
C404 C403 1.390(13) .
C404 H404 0.9500 .
C405 H405 0.9500 .
C401 C402 1.377(15) .
C401 C400 1.504(11) .
C400 H40A 0.9800 .
C400 H40B 0.9800 .
C400 H40C 0.9800 .
C403 C402 1.395(14) .
C403 H403 0.9500 .
C402 H402 0.9500 .
C600 H60A 0.9800 .
C600 H60B 0.9800 .
C600 H60C 0.9800 .
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
C5 C102 P2 C6 -135.27(19)
C34 C102 P2 C6 46.0(3)
C5 C102 P2 C12 116.9(2)
C34 C102 P2 C12 -61.9(2)
C5 C102 P2 Rh2 1.3(2)
C34 C102 P2 Rh2 -177.4(2)
C103 C1 C2 C3 1.8(4)
C4 C1 C2 C3 179.0(2)
C1 C2 C3 C105 0.1(4)
C103 C1 C4 C5 -102.3(3)
C2 C1 C4 C5 80.5(3)
C103 C1 C4 Rh2 25.9(3)
C2 C1 C4 Rh2 -151.3(2)
C34 C102 C5 C41 1.1(4)
P2 C102 C5 C41 -177.7(2)
C34 C102 C5 C4 179.8(2)
P2 C102 C5 C4 1.0(3)
C1 C4 C5 C102 123.3(3)
Rh2 C4 C5 C102 -3.1(3)
C1 C4 C5 C41 -58.0(3)
Rh2 C4 C5 C41 175.5(2)
C102 P2 C6 C11 -158.4(2)
C12 P2 C6 C11 -46.1(2)
Rh2 P2 C6 C11 79.8(2)
C102 P2 C6 C7 19.6(3)
C12 P2 C6 C7 131.8(2)
Rh2 P2 C6 C7 -102.3(2)
C11 C6 C7 C8 3.0(4)
P2 C6 C7 C8 -174.9(2)
C6 C7 C8 C9 -0.7(4)
C7 C8 C9 C10 -2.0(5)
C8 C9 C10 C11 2.3(5)
C7 C6 C11 C10 -2.7(4)
P2 C6 C11 C10 175.3(2)
C9 C10 C11 C6 0.1(4)
C102 P2 C12 C17 11.1(3)
C6 P2 C12 C17 -99.7(2)
Rh2 P2 C12 C17 122.8(2)
C102 P2 C12 C13 -165.2(2)
C6 P2 C12 C13 84.0(2)
Rh2 P2 C12 C13 -53.5(2)
C17 C12 C13 C14 0.0(4)
P2 C12 C13 C14 176.4(2)
C12 C13 C14 C15 0.7(4)
C13 C14 C15 C16 -0.6(4)
C14 C15 C16 C17 -0.1(4)
C13 C12 C17 C16 -0.7(4)
P2 C12 C17 C16 -177.0(2)
C15 C16 C17 C12 0.7(4)
C103 P1 C18 C23 8.0(3)
C24 P1 C18 C23 -101.0(2)
Rh2 P1 C18 C23 127.2(2)
C103 P1 C18 C19 -175.8(2)
C24 P1 C18 C19 75.1(2)
Rh2 P1 C18 C19 -56.6(2)
C23 C18 C19 C20 2.4(4)
P1 C18 C19 C20 -173.9(2)
C18 C19 C20 C21 -1.5(4)
C19 C20 C21 C22 -0.6(5)
C20 C21 C22 C23 1.8(5)
C19 C18 C23 C22 -1.2(4)
P1 C18 C23 C22 174.9(2)
C21 C22 C23 C18 -0.9(4)
C103 P1 C24 C25 -150.9(2)
C18 P1 C24 C25 -37.5(2)
Rh2 P1 C24 C25 98.4(2)
C103 P1 C24 C29 27.2(2)
C18 P1 C24 C29 140.5(2)
Rh2 P1 C24 C29 -83.5(2)
C29 C24 C25 C26 -1.7(4)
P1 C24 C25 C26 176.5(2)
C24 C25 C26 C27 -0.3(4)
C25 C26 C27 C28 1.8(4)
C26 C27 C28 C29 -1.3(4)
C27 C28 C29 C24 -0.7(4)
C25 C24 C29 C28 2.1(4)
P1 C24 C29 C28 -176.0(2)
C5 C102 C34 C35 -0.4(4)
P2 C102 C34 C35 178.3(2)
C102 C34 C35 C40 -0.4(4)
C102 C34 C35 C36 177.1(2)
C34 C35 C36 C39 -102.4(3)
C40 C35 C36 C39 75.0(3)
C34 C35 C36 C37 17.2(4)
C40 C35 C36 C37 -165.3(3)
C34 C35 C36 C38 137.8(3)
C40 C35 C36 C38 -44.7(4)
C34 C35 C40 C41 0.4(4)
C36 C35 C40 C41 -177.2(3)
C35 C40 C41 C5 0.3(5)
C102 C5 C41 C40 -1.1(4)
C4 C5 C41 C40 -179.8(3)
C606 C601 C602 C603 -0.4(5)
C600 C601 C602 C603 179.2(4)
C601 C602 C603 C604 -0.3(6)
C602 C603 C604 C605 1.0(6)
C603 C604 C605 C606 -1.0(7)
C602 C601 C606 C605 0.4(6)
C600 C601 C606 C605 -179.2(4)
C604 C605 C606 C601 0.2(7)
C2 C1 C103 C104 -2.6(4)
C4 C1 C103 C104 -179.9(2)
C2 C1 C103 P1 165.90(19)
C4 C1 C103 P1 -11.4(3)
C105 C104 C103 C1 1.5(4)
C105 C104 C103 P1 -165.9(2)
C18 P1 C103 C1 124.05(19)
C24 P1 C103 C1 -127.7(2)
Rh2 P1 C103 C1 -7.3(2)
C18 P1 C103 C104 -67.7(2)
C24 P1 C103 C104 40.6(2)
Rh2 P1 C103 C104 160.99(19)
C103 C104 C105 C3 0.5(4)
C103 C104 C105 C30 176.6(2)
C2 C3 C105 C104 -1.2(4)
C2 C3 C105 C30 -177.2(3)
C31 C30 C105 C104 172.7(3)
C32 C30 C105 C104 -66.7(3)
C33 C30 C105 C104 52.6(3)
C31 C30 C105 C3 -11.4(4)
C32 C30 C105 C3 109.2(3)
C33 C30 C105 C3 -131.5(3)
C403 C404 C405 C406 0.8(13)
C401 C406 C405 C404 -0.7(14)
C405 C406 C401 C402 -0.3(16)
C405 C406 C401 C400 178.3(8)
C405 C404 C403 C402 -0.1(13)
C406 C401 C402 C403 1.0(15)
C400 C401 C402 C403 -177.6(8)
C404 C403 C402 C401 -0.9(14)
