#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511985.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_4511985
loop_
_publ_author_name
'Bays, John Timothy'
'Priyadarshani, Nilusha'
'Jeletic, Matthew S.'
'Hulley, Elliot B.'
'Miller, Deanna L.'
'Linehan, John C.'
'Shaw, Wendy J.'
_publ_contact_author_name
;
;
_publ_section_title
;
 The Influence of the Second and Outer Coordination Spheres on
 Rh(diphosphine)2 CO2 Hydrogenation Catalysts
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              140903144432009
_journal_paper_doi               10.1021/cs5009199
_journal_year                    2014
_chemical_formula_moiety         '2(C27 H27 N P2 Rh0.5), C F3 O3 S'
_chemical_formula_sum            'C55 H54 F3 N2 O3 P4 Rh S'
_chemical_formula_weight         1106.85
_chemical_name_systematic        Rh(PNMeP)(OTf)2
_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_date             2014-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.23 svn.r2948 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                93.743(4)
_cell_angle_beta                 95.848(5)
_cell_angle_gamma                109.218(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1175(10)
_cell_length_b                   13.2349(11)
_cell_length_c                   18.0440(16)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.82
_cell_measurement_theta_min      2.81
_cell_volume                     2480.1(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            118433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         42.721
_diffrn_reflns_theta_min         1.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0553 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9058.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_recrystallization_method 'evaporation of tetrahydrofuran'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         35714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+0.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26165
_reflns_number_total             35714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs5009199_si_002.cif
_cod_data_source_block           '[Rh(PNMeP)2]OTf'
_cod_database_code               4511985
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C42(H42A,H42B), C40(H40A,H40B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C26(H26), C19(H19), C25(H25), C39(H39), C46(H46), C17(H17),
 C30(H30), C36(H36), C31(H31), C33(H33), C24(H24), C20(H20), C27(H27), C23(H23),
  C4(H4), C5(H5), C12(H12), C3(H3), C9(H9), C6(H6), C2(H2), C8(H8), C11(H11),
 C10(H10), C45(H45), C51(H51), C53(H53), C54(H54), C50(H50), C18(H18), C48(H48),
  C37(H37), C32(H32), C35(H35), C38(H38), C29(H29), C44(H44), C47(H47), C52(H52)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C14(H14A,H14B,H14C)
;
_olex2_exptl_crystal_mounting_method 'mounted on nylon loop'
_olex2_submission_original_sample_id TB_001
_olex2_submission_special_instructions 'No special instructions were received'
#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
Rh1 Rh 1.0000 1.0000 1.0000 0.00779(2) Uani 1 2 d S T P
Rh2 Rh 0.5000 0.5000 0.5000 0.00788(2) Uani 1 2 d S T P
N1 N 0.64815(8) 0.97822(6) 0.93233(5) 0.01274(15) Uani 1 1 d . . .
S1 S 0.83937(3) 0.89616(2) 0.69992(2) 0.01823(5) Uani 1 1 d . . .
P3 P 0.46125(2) 0.39430(2) 0.59786(2) 0.00978(4) Uani 1 1 d . . .
P4 P 0.68528(2) 0.46639(2) 0.48064(2) 0.00926(4) Uani 1 1 d . . .
P1 P 0.89425(2) 1.12018(2) 0.96703(2) 0.00944(4) Uani 1 1 d . . .
P2 P 0.79925(2) 0.86743(2) 0.99334(2) 0.00961(4) Uani 1 1 d . . .
F2 F 1.01057(11) 0.95024(10) 0.60702(7) 0.0644(4) Uani 1 1 d . . .
F1 F 0.99769(10) 1.08281(7) 0.67563(6) 0.0435(3) Uani 1 1 d . . .
O3 O 0.93887(12) 0.88362(9) 0.75154(8) 0.0444(3) Uani 1 1 d . . .
F3 F 0.85149(12) 1.00504(10) 0.58359(6) 0.0611(4) Uani 1 1 d . . .
O1 O 0.76592(11) 0.95481(8) 0.73170(6) 0.0337(2) Uani 1 1 d . . .
O2 O 0.76528(9) 0.80277(7) 0.64983(7) 0.0306(2) Uani 1 1 d . . .
C16 C 0.79277(10) 0.91611(8) 1.14478(6) 0.01447(18) Uani 1 1 d . . .
H16 H 0.8785 0.9577 1.1450 0.017 Uiso 1 1 calc R . .
C1 C 0.97139(9) 1.23152(7) 0.91338(6) 0.01181(16) Uani 1 1 d . . .
C26 C 0.80619(12) 0.60301(9) 0.86632(7) 0.0195(2) Uani 1 1 d . . .
H26 H 0.8379 0.5908 0.8221 0.023 Uiso 1 1 calc R . .
C19 C 0.53883(11) 0.79089(9) 1.14589(7) 0.0193(2) Uani 1 1 d . . .
H19 H 0.4539 0.7478 1.1463 0.023 Uiso 1 1 calc R . .
C21 C 0.72197(9) 0.85894(7) 1.07846(6) 0.01193(16) Uani 1 1 d . . .
C25 C 0.74244(12) 0.51677(8) 0.90365(8) 0.0218(2) Uani 1 1 d . . .
H25 H 0.7309 0.4468 0.8844 0.026 Uiso 1 1 calc R . .
C22 C 0.77917(9) 0.72732(7) 0.96215(6) 0.01152(16) Uani 1 1 d . . .
C34 C 0.46963(9) 0.47430(7) 0.68566(6) 0.01086(15) Uani 1 1 d . . .
C39 C 0.54131(10) 0.58377(7) 0.69284(6) 0.01325(17) Uani 1 1 d . . .
H39 H 0.5817 0.6139 0.6529 0.016 Uiso 1 1 calc R . .
C46 C 0.96555(11) 0.54043(9) 0.69925(6) 0.01618(18) Uani 1 1 d . . .
H46 H 1.0229 0.5576 0.7432 0.019 Uiso 1 1 calc R . .
C17 C 0.73780(12) 0.91237(9) 1.21113(7) 0.0185(2) Uani 1 1 d . . .
H17 H 0.7862 0.9521 1.2550 0.022 Uiso 1 1 calc R . .
C28 C 0.54980(10) 0.30705(8) 0.63050(6) 0.01389(18) Uani 1 1 d . . .
C30 C 0.59927(14) 0.14231(10) 0.61528(9) 0.0273(3) Uani 1 1 d . . .
H30 H 0.5875 0.0773 0.5875 0.033 Uiso 1 1 calc R . .
C36 C 0.42419(11) 0.49385(9) 0.81265(7) 0.0178(2) Uani 1 1 d . . .
H36 H 0.3853 0.4639 0.8531 0.021 Uiso 1 1 calc R . .
C31 C 0.68163(14) 0.17170(11) 0.68172(9) 0.0277(3) Uani 1 1 d . . .
H31 H 0.7242 0.1263 0.6991 0.033 Uiso 1 1 calc R . .
C33 C 0.63506(10) 0.33643(9) 0.69676(7) 0.01659(19) Uani 1 1 d . . .
H33 H 0.6486 0.4019 0.7244 0.020 Uiso 1 1 calc R . .
C24 C 0.69616(12) 0.53541(8) 0.96954(7) 0.0201(2) Uani 1 1 d . . .
H24 H 0.6518 0.4776 0.9941 0.024 Uiso 1 1 calc R . .
C20 C 0.59275(10) 0.79635(8) 1.07952(7) 0.01585(19) Uani 1 1 d . . .
H20 H 0.5430 0.7583 1.0355 0.019 Uiso 1 1 calc R . .
C27 C 0.82289(10) 0.70751(8) 0.89467(6) 0.01468(18) Uani 1 1 d . . .
H27 H 0.8635 0.7647 0.8685 0.018 Uiso 1 1 calc R . .
C23 C 0.71537(11) 0.63997(7) 0.99940(6) 0.01557(19) Uani 1 1 d . . .
H23 H 0.6856 0.6518 1.0444 0.019 Uiso 1 1 calc R . .
C55 C 0.92851(15) 0.98753(11) 0.63809(8) 0.0304(3) Uani 1 1 d . . .
C4 C 1.08876(11) 1.39348(8) 0.82610(7) 0.0188(2) Uani 1 1 d . . .
H4 H 1.1299 1.4475 0.7976 0.023 Uiso 1 1 calc R . .
C5 C 1.05661(11) 1.41997(8) 0.89495(7) 0.0184(2) Uani 1 1 d . . .
H5 H 1.0730 1.4917 0.9118 0.022 Uiso 1 1 calc R . .
C12 C 0.87264(10) 1.16866(8) 1.11663(6) 0.01354(17) Uani 1 1 d . . .
H12 H 0.9237 1.1265 1.1265 0.016 Uiso 1 1 calc R . .
C3 C 1.05967(12) 1.28635(9) 0.79954(7) 0.0194(2) Uani 1 1 d . . .
H3 H 1.0804 1.2684 0.7530 0.023 Uiso 1 1 calc R . .
C9 C 0.72457(11) 1.29694(8) 1.08905(7) 0.0171(2) Uani 1 1 d . . .
H9 H 0.6759 1.3411 1.0797 0.020 Uiso 1 1 calc R . .
C7 C 0.83986(9) 1.18473(7) 1.04301(6) 0.01107(16) Uani 1 1 d . . .
C6 C 0.99971(10) 1.33959(7) 0.93911(7) 0.01532(19) Uani 1 1 d . . .
H6 H 0.9805 1.3580 0.9860 0.018 Uiso 1 1 calc R . .
C2 C 0.99945(11) 1.20554(8) 0.84263(6) 0.01578(19) Uani 1 1 d . . .
H2 H 0.9778 1.1337 0.8240 0.019 Uiso 1 1 calc R . .
C8 C 0.76453(10) 1.25000(8) 1.02987(6) 0.01449(18) Uani 1 1 d . . .
H8 H 0.7413 1.2618 0.9811 0.017 Uiso 1 1 calc R . .
C11 C 0.83047(11) 1.21451(9) 1.17580(7) 0.01703(19) Uani 1 1 d . . .
H11 H 0.8522 1.2020 1.2247 0.020 Uiso 1 1 calc R . .
C10 C 0.75625(11) 1.27878(8) 1.16204(7) 0.0179(2) Uani 1 1 d . . .
H10 H 0.7279 1.3096 1.2015 0.022 Uiso 1 1 calc R . .
C45 C 0.90700(11) 0.61301(8) 0.67578(6) 0.01614(19) Uani 1 1 d . . .
H45 H 0.9251 0.6788 0.7040 0.019 Uiso 1 1 calc R . .
C51 C 0.77526(12) 0.22119(9) 0.37559(7) 0.0199(2) Uani 1 1 d . . .
H51 H 0.8489 0.2079 0.3644 0.024 Uiso 1 1 calc R . .
C53 C 0.54512(12) 0.16273(8) 0.37031(7) 0.0208(2) Uani 1 1 d . . .
H53 H 0.4647 0.1114 0.3546 0.025 Uiso 1 1 calc R . .
C43 C 0.79541(9) 0.48900(7) 0.56666(6) 0.01096(15) Uani 1 1 d . . .
C54 C 0.55552(10) 0.25922(8) 0.41085(6) 0.01505(18) Uani 1 1 d . . .
H54 H 0.4818 0.2713 0.4231 0.018 Uiso 1 1 calc R . .
C50 C 0.78535(11) 0.31818(8) 0.41422(6) 0.01474(18) Uani 1 1 d . . .
H50 H 0.8657 0.3707 0.4277 0.018 Uiso 1 1 calc R . .
C18 C 0.61047(12) 0.84906(9) 1.21142(7) 0.0198(2) Uani 1 1 d . . .
H18 H 0.5735 0.8458 1.2556 0.024 Uiso 1 1 calc R . .
C48 C 0.85428(10) 0.41653(8) 0.59076(6) 0.01258(16) Uani 1 1 d . . .
H48 H 0.8372 0.3509 0.5624 0.015 Uiso 1 1 calc R . .
C49 C 0.67544(10) 0.33780(7) 0.43320(6) 0.01197(16) Uani 1 1 d . . .
C37 C 0.49472(11) 0.60310(9) 0.81874(7) 0.0184(2) Uani 1 1 d . . .
H37 H 0.5028 0.6460 0.8631 0.022 Uiso 1 1 calc R . .
C32 C 0.70024(12) 0.26907(10) 0.72208(8) 0.0227(2) Uani 1 1 d . . .
H32 H 0.7566 0.2898 0.7664 0.027 Uiso 1 1 calc R . .
C35 C 0.41164(10) 0.42956(8) 0.74691(6) 0.01453(18) Uani 1 1 d . . .
H35 H 0.3647 0.3565 0.7432 0.017 Uiso 1 1 calc R . .
C38 C 0.55296(11) 0.64811(8) 0.75873(7) 0.0176(2) Uani 1 1 d . . .
H38 H 0.5997 0.7213 0.7627 0.021 Uiso 1 1 calc R . .
C29 C 0.53372(12) 0.20897(9) 0.58943(7) 0.0198(2) Uani 1 1 d . . .
H29 H 0.4788 0.1882 0.5445 0.024 Uiso 1 1 calc R . .
N2 N 0.79949(8) 0.67013(6) 0.45434(5) 0.01333(15) Uani 1 1 d . . .
C13 C 0.74389(10) 1.06365(7) 0.90175(6) 0.01286(17) Uani 1 1 d . . .
H13A H 0.7095 1.1205 0.8913 0.015 Uiso 1 1 calc R . .
H13B H 0.7622 1.0353 0.8549 0.015 Uiso 1 1 calc R . .
C42 C 0.79467(10) 0.56272(7) 0.42649(6) 0.01226(16) Uani 1 1 d . . .
H42A H 0.8798 0.5570 0.4336 0.015 Uiso 1 1 calc R . .
H42B H 0.7625 0.5477 0.3735 0.015 Uiso 1 1 calc R . .
C40 C 0.29693(10) 0.29368(7) 0.58460(6) 0.01310(17) Uani 1 1 d . . .
H40A H 0.2981 0.2290 0.5566 0.016 Uiso 1 1 calc R . .
H40B H 0.2725 0.2750 0.6333 0.016 Uiso 1 1 calc R . .
C15 C 0.67330(10) 0.87753(7) 0.92243(6) 0.01323(17) Uani 1 1 d . . .
H15A H 0.6989 0.8701 0.8731 0.016 Uiso 1 1 calc R . .
H15B H 0.5945 0.8184 0.9245 0.016 Uiso 1 1 calc R . .
C41 C 0.92700(11) 0.75047(9) 0.45923(8) 0.0212(2) Uani 1 1 d . . .
H41A H 0.9540 0.7552 0.4103 0.032 Uiso 1 1 calc GR . .
H41B H 0.9865 0.7301 0.4922 0.032 Uiso 1 1 calc GR . .
H41C H 0.9247 0.8191 0.4784 0.032 Uiso 1 1 calc GR . .
C14 C 0.51831(11) 0.96546(9) 0.89798(8) 0.0229(2) Uani 1 1 d . . .
H14A H 0.5105 0.9464 0.8450 0.034 Uiso 1 1 calc GR . .
H14B H 0.5022 1.0319 0.9068 0.034 Uiso 1 1 calc GR . .
H14C H 0.4569 0.9097 0.9196 0.034 Uiso 1 1 calc GR . .
C44 C 0.82174(10) 0.58717(8) 0.61029(6) 0.01328(17) Uani 1 1 d . . .
H44 H 0.7816 0.6353 0.5952 0.016 Uiso 1 1 calc R . .
C47 C 0.93823(10) 0.44236(8) 0.65697(6) 0.01459(18) Uani 1 1 d . . .
H47 H 0.9765 0.3935 0.6731 0.018 Uiso 1 1 calc R . .
C52 C 0.65470(14) 0.14346(9) 0.35351(7) 0.0235(2) Uani 1 1 d . . .
H52 H 0.6480 0.0785 0.3274 0.028 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_3
P1 Rh1 P1 180.0 2_777 .
P2 Rh1 P1 91.989(11) . 2_777
P2 Rh1 P1 88.011(11) . .
P2 Rh1 P1 88.010(11) 2_777 2_777
P2 Rh1 P1 91.990(11) 2_777 .
P2 Rh1 P2 180.0 . 2_777
P3 Rh2 P3 180.0 . 2_666
P4 Rh2 P3 93.919(10) 2_666 2_666
P4 Rh2 P3 86.083(10) . 2_666
P4 Rh2 P3 93.916(10) . .
P4 Rh2 P3 86.082(10) 2_666 .
P4 Rh2 P4 180.0 2_666 .
C13 N1 C14 110.97(8) . .
C15 N1 C13 110.67(8) . .
C15 N1 C14 110.66(8) . .
O3 S1 O1 114.59(8) . .
O3 S1 O2 115.92(7) . .
O3 S1 C55 102.97(7) . .
O1 S1 O2 114.81(7) . .
O1 S1 C55 102.83(7) . .
O2 S1 C55 103.14(7) . .
C34 P3 Rh2 111.50(3) . .
C34 P3 C28 100.18(5) . .
C34 P3 C40 104.22(5) . .
C28 P3 Rh2 127.06(3) . .
C28 P3 C40 98.41(5) . .
C40 P3 Rh2 112.61(3) . .
C43 P4 Rh2 112.37(3) . .
C43 P4 C49 106.90(5) . .
C43 P4 C42 97.84(5) . .
C49 P4 Rh2 119.81(3) . .
C49 P4 C42 101.65(5) . .
C42 P4 Rh2 115.56(3) . .
C1 P1 Rh1 119.68(3) . .
C1 P1 C13 96.28(5) . .
C7 P1 Rh1 116.70(3) . .
C7 P1 C1 103.68(4) . .
C7 P1 C13 100.76(5) . .
C13 P1 Rh1 116.30(3) . .
C21 P2 Rh1 116.03(3) . .
C21 P2 C22 104.32(4) . .
C21 P2 C15 102.12(5) . .
C22 P2 Rh1 119.73(3) . .
C22 P2 C15 95.42(5) . .
C15 P2 Rh1 116.01(3) . .
C21 C16 H16 119.4 . .
C21 C16 C17 121.22(10) . .
C17 C16 H16 119.4 . .
C6 C1 P1 123.35(8) . .
C2 C1 P1 117.64(7) . .
C2 C1 C6 118.99(8) . .
C25 C26 H26 119.9 . .
C25 C26 C27 120.30(11) . .
C27 C26 H26 119.9 . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C18 C19 C20 120.50(10) . .
C16 C21 P2 119.17(7) . .
C16 C21 C20 118.34(9) . .
C20 C21 P2 122.49(9) . .
C26 C25 H25 120.2 . .
C24 C25 C26 119.61(10) . .
C24 C25 H25 120.2 . .
C27 C22 P2 117.50(7) . .
C23 C22 P2 123.61(8) . .
C23 C22 C27 118.75(9) . .
C39 C34 P3 118.22(7) . .
C39 C34 C35 118.94(10) . .
C35 C34 P3 122.79(7) . .
C34 C39 H39 119.6 . .
C38 C39 C34 120.74(9) . .
C38 C39 H39 119.6 . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C47 C46 C45 119.85(11) . .
C16 C17 H17 120.1 . .
C18 C17 C16 119.70(11) . .
C18 C17 H17 120.1 . .
C33 C28 P3 121.07(8) . .
C33 C28 C29 118.07(10) . .
C29 C28 P3 120.86(9) . .
C31 C30 H30 119.7 . .
C31 C30 C29 120.69(13) . .
C29 C30 H30 119.7 . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C35 C36 C37 120.33(10) . .
C30 C31 H31 120.3 . .
C32 C31 C30 119.42(11) . .
C32 C31 H31 120.3 . .
C28 C33 H33 119.5 . .
C32 C33 C28 120.91(11) . .
C32 C33 H33 119.5 . .
C25 C24 H24 119.8 . .
C25 C24 C23 120.50(9) . .
C23 C24 H24 119.8 . .
C19 C20 C21 120.41(11) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C26 C27 C22 120.50(9) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.30(10) . .
C24 C23 H23 119.8 . .
F2 C55 S1 111.94(11) . .
F2 C55 F1 106.59(12) . .
F1 C55 S1 111.04(10) . .
F3 C55 S1 111.80(10) . .
F3 C55 F2 107.77(14) . .
F3 C55 F1 107.45(13) . .
C5 C4 H4 120.0 . .
C5 C4 C3 119.95(9) . .
C3 C4 H4 120.0 . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.22(10) . .
C6 C5 H5 119.9 . .
C7 C12 H12 119.4 . .
C7 C12 C11 121.12(10) . .
C11 C12 H12 119.4 . .
C4 C3 H3 120.0 . .
C4 C3 C2 120.00(11) . .
C2 C3 H3 120.0 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.67(11) . .
C10 C9 H9 119.7 . .
C12 C7 P1 119.53(8) . .
C12 C7 C8 118.24(10) . .
C8 C7 P1 122.23(8) . .
C1 C6 H6 119.8 . .
C5 C6 C1 120.31(11) . .
C5 C6 H6 119.8 . .
C1 C2 C3 120.45(10) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C9 C8 C7 120.43(10) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C12 C11 H11 120.0 . .
C10 C11 C12 120.02(11) . .
C10 C11 H11 120.0 . .
C9 C10 H10 120.3 . .
C11 C10 C9 119.49(11) . .
C11 C10 H10 120.3 . .
C46 C45 H45 120.0 . .
C44 C45 C46 119.93(10) . .
C44 C45 H45 120.0 . .
C50 C51 H51 120.0 . .
C50 C51 C52 119.96(11) . .
C52 C51 H51 120.0 . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C52 C53 C54 119.85(11) . .
C48 C43 P4 124.63(8) . .
C48 C43 C44 119.17(10) . .
C44 C43 P4 116.20(8) . .
C53 C54 H54 119.7 . .
C53 C54 C49 120.61(11) . .
C49 C54 H54 119.7 . .
C51 C50 H50 119.8 . .
C51 C50 C49 120.49(10) . .
C49 C50 H50 119.8 . .
C19 C18 C17 119.80(10) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C43 C48 H48 120.0 . .
C47 C48 C43 119.99(10) . .
C47 C48 H48 120.0 . .
C54 C49 P4 119.60(8) . .
C54 C49 C50 118.88(10) . .
C50 C49 P4 121.39(8) . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.07(11) . .
C38 C37 H37 120.0 . .
C31 C32 C33 120.38(13) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.12(9) . .
C36 C35 H35 119.9 . .
C39 C38 C37 119.78(10) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C28 C29 H29 119.7 . .
C30 C29 C28 120.52(13) . .
C30 C29 H29 119.7 . .
C40 N2 C42 114.35(9) 2_666 .
C40 N2 C41 111.22(8) 2_666 .
C41 N2 C42 113.12(9) . .
N1 C13 P1 111.77(7) . .
N1 C13 H13A 109.3 . .
N1 C13 H13B 109.3 . .
P1 C13 H13A 109.3 . .
P1 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
P4 C42 H42A 110.3 . .
P4 C42 H42B 110.3 . .
N2 C42 P4 106.90(7) . .
N2 C42 H42A 110.3 . .
N2 C42 H42B 110.3 . .
H42A C42 H42B 108.6 . .
P3 C40 H40A 108.7 . .
P3 C40 H40B 108.7 . .
N2 C40 P3 114.08(6) 2_666 .
N2 C40 H40A 108.7 2_666 .
N2 C40 H40B 108.7 2_666 .
H40A C40 H40B 107.6 . .
N1 C15 P2 113.47(7) . .
N1 C15 H15A 108.9 . .
N1 C15 H15B 108.9 . .
P2 C15 H15A 108.9 . .
P2 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
N2 C41 H41A 109.5 . .
N2 C41 H41B 109.5 . .
N2 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C45 C44 C43 120.50(10) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C46 C47 C48 120.55(10) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C51 C52 H52 119.9 . .
C53 C52 C51 120.17(11) . .
C53 C52 H52 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 P1 2.3406(3) .
Rh1 P1 2.3405(3) 2_777
Rh1 P2 2.3268(3) 2_777
Rh1 P2 2.3268(3) .
Rh2 P3 2.3112(3) .
Rh2 P3 2.3113(3) 2_666
Rh2 P4 2.3006(3) 2_666
Rh2 P4 2.3006(3) .
N1 C13 1.4576(11) .
N1 C15 1.4527(13) .
N1 C14 1.4629(15) .
S1 O3 1.4318(12) .
S1 O1 1.4327(11) .
S1 O2 1.4336(10) .
S1 C55 1.8171(13) .
P3 C34 1.8236(11) .
P3 C28 1.8353(10) .
P3 C40 1.8536(10) .
P4 C43 1.8190(11) .
P4 C49 1.8191(10) .
P4 C42 1.8555(9) .
P1 C1 1.8352(9) .
P1 C7 1.8251(10) .
P1 C13 1.8444(11) .
P2 C21 1.8269(10) .
P2 C22 1.8360(10) .
P2 C15 1.8428(11) .
F2 C55 1.325(2) .
F1 C55 1.3358(16) .
F3 C55 1.320(2) .
C16 H16 0.9300 .
C16 C21 1.3864(16) .
C16 C17 1.3951(15) .
C1 C6 1.3955(14) .
C1 C2 1.3927(16) .
C26 H26 0.9300 .
C26 C25 1.3871(16) .
C26 C27 1.3886(15) .
C19 H19 0.9300 .
C19 C20 1.3885(15) .
C19 C18 1.3823(19) .
C21 C20 1.4052(14) .
C25 H25 0.9300 .
C25 C24 1.3818(19) .
C22 C27 1.3964(15) .
C22 C23 1.3966(12) .
C34 C39 1.3947(13) .
C34 C35 1.4025(13) .
C39 H39 0.9300 .
C39 C38 1.3855(16) .
C46 H46 0.9300 .
C46 C45 1.3908(16) .
C46 C47 1.3867(16) .
C17 H17 0.9300 .
C17 C18 1.3882(16) .
C28 C33 1.3946(17) .
C28 C29 1.4002(16) .
C30 H30 0.9300 .
C30 C31 1.381(2) .
C30 C29 1.3910(17) .
C36 H36 0.9300 .
C36 C37 1.3904(16) .
C36 C35 1.3809(16) .
C31 H31 0.9300 .
C31 C32 1.380(2) .
C33 H33 0.9300 .
C33 C32 1.3927(16) .
C24 H24 0.9300 .
C24 C23 1.3912(15) .
C20 H20 0.9300 .
C27 H27 0.9300 .
C23 H23 0.9300 .
C4 H4 0.9300 .
C4 C5 1.3820(18) .
C4 C3 1.3866(17) .
C5 H5 0.9300 .
C5 C6 1.3918(13) .
C12 H12 0.9300 .
C12 C7 1.3899(15) .
C12 C11 1.3902(16) .
C3 H3 0.9300 .
C3 C2 1.3928(13) .
C9 H9 0.9300 .
C9 C8 1.3840(16) .
C9 C10 1.3853(18) .
C7 C8 1.4023(14) .
C6 H6 0.9300 .
C2 H2 0.9300 .
C8 H8 0.9300 .
C11 H11 0.9300 .
C11 C10 1.3835(17) .
C10 H10 0.9300 .
C45 H45 0.9300 .
C45 C44 1.3846(16) .
C51 H51 0.9300 .
C51 C50 1.3852(16) .
C51 C52 1.3942(18) .
C53 H53 0.9300 .
C53 C54 1.3939(16) .
C53 C52 1.3823(19) .
C43 C48 1.3954(14) .
C43 C44 1.4010(14) .
C54 H54 0.9300 .
C54 C49 1.3945(14) .
C50 H50 0.9300 .
C50 C49 1.4001(15) .
C18 H18 0.9300 .
C48 H48 0.9300 .
C48 C47 1.3873(16) .
C37 H37 0.9300 .
C37 C38 1.3854(16) .
C32 H32 0.9300 .
C35 H35 0.9300 .
C38 H38 0.9300 .
C29 H29 0.9300 .
N2 C42 1.4585(13) .
N2 C40 1.4495(14) 2_666
N2 C41 1.4553(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C40 N2 1.4495(14) 2_666
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C44 H44 0.9300 .
C47 H47 0.9300 .
C52 H52 0.9300 .
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
Rh1 P1 C1 C6 -120.70(9) . .
Rh1 P1 C1 C2 61.05(10) . .
Rh1 P1 C7 C12 5.85(8) . .
Rh1 P1 C7 C8 -173.62(7) . .
Rh1 P1 C13 N1 60.10(8) . .
Rh1 P2 C21 C16 -11.22(9) . .
Rh1 P2 C21 C20 168.80(7) . .
Rh1 P2 C22 C27 -51.84(10) . .
Rh1 P2 C22 C23 132.64(8) . .
Rh1 P2 C15 N1 -58.87(8) . .
Rh2 P3 C34 C39 -23.67(9) . .
Rh2 P3 C34 C35 159.01(8) . .
Rh2 P3 C28 C33 105.66(8) . .
Rh2 P3 C28 C29 -74.27(9) . .
Rh2 P3 C40 N2 -33.37(9) . 2_666
Rh2 P4 C43 C48 130.84(7) . .
Rh2 P4 C43 C44 -49.63(7) . .
Rh2 P4 C49 C54 -1.88(10) . .
Rh2 P4 C49 C50 173.97(7) . .
Rh2 P4 C42 N2 42.63(8) . .
P3 C34 C39 C38 -178.84(9) . .
P3 C34 C35 C36 178.29(9) . .
P3 C28 C33 C32 178.77(8) . .
P3 C28 C29 C30 -178.74(9) . .
P4 C43 C48 C47 179.16(7) . .
P4 C43 C44 C45 -178.31(7) . .
P1 C1 C6 C5 -179.02(9) . .
P1 C1 C2 C3 -179.07(9) . .
P1 C7 C8 C9 179.59(7) . .
P2 C21 C20 C19 178.85(8) . .
P2 C22 C27 C26 -177.47(9) . .
P2 C22 C23 C24 175.52(9) . .
O3 S1 C55 F2 56.02(13) . .
O3 S1 C55 F1 -62.97(13) . .
O3 S1 C55 F3 177.04(12) . .
O1 S1 C55 F2 175.38(11) . .
O1 S1 C55 F1 56.39(13) . .
O1 S1 C55 F3 -63.59(13) . .
O2 S1 C55 F2 -64.94(12) . .
O2 S1 C55 F1 176.07(11) . .
O2 S1 C55 F3 56.09(13) . .
C16 C21 C20 C19 -1.13(15) . .
C16 C17 C18 C19 -0.50(17) . .
C1 P1 C7 C12 -128.00(8) . .
C1 P1 C7 C8 52.53(9) . .
C1 P1 C13 N1 -172.32(7) . .
C26 C25 C24 C23 -1.3(2) . .
C21 P2 C22 C27 176.31(9) . .
C21 P2 C22 C23 0.79(11) . .
C21 P2 C15 N1 68.29(7) . .
C21 C16 C17 C18 1.02(16) . .
C25 C26 C27 C22 1.89(18) . .
C25 C24 C23 C22 1.47(19) . .
C22 P2 C21 C16 122.73(8) . .
C22 P2 C21 C20 -57.24(10) . .
C22 P2 C15 N1 174.22(7) . .
C34 P3 C28 C33 -21.37(8) . .
C34 P3 C28 C29 158.70(8) . .
C34 P3 C40 N2 87.62(8) . 2_666
C34 C39 C38 C37 1.12(18) . .
C39 C34 C35 C36 1.00(16) . .
C46 C45 C44 C43 -1.05(15) . .
C17 C16 C21 P2 179.82(8) . .
C17 C16 C21 C20 -0.21(15) . .
C28 P3 C34 C39 113.12(9) . .
C28 P3 C34 C35 -64.20(10) . .
C28 P3 C40 N2 -169.56(8) . 2_666
C28 C33 C32 C31 0.14(15) . .
C30 C31 C32 C33 1.03(17) . .
C36 C37 C38 C39 -0.38(18) . .
C31 C30 C29 C28 -0.20(17) . .
C33 C28 C29 C30 1.34(15) . .
C20 C19 C18 C17 -0.83(17) . .
C27 C26 C25 C24 -0.36(19) . .
C27 C22 C23 C24 0.05(17) . .
C23 C22 C27 C26 -1.72(17) . .
C4 C5 C6 C1 -1.79(17) . .
C4 C3 C2 C1 -1.85(18) . .
C5 C4 C3 C2 -0.76(18) . .
C12 C7 C8 C9 0.11(14) . .
C12 C11 C10 C9 -0.02(15) . .
C3 C4 C5 C6 2.57(18) . .
C7 P1 C1 C6 11.44(10) . .
C7 P1 C1 C2 -166.80(9) . .
C7 P1 C13 N1 -67.07(8) . .
C7 C12 C11 C10 -1.04(15) . .
C6 C1 C2 C3 2.61(17) . .
C2 C1 C6 C5 -0.79(16) . .
C8 C9 C10 C11 1.12(16) . .
C11 C12 C7 P1 -178.51(7) . .
C11 C12 C7 C8 0.99(14) . .
C10 C9 C8 C7 -1.16(15) . .
C45 C46 C47 C48 0.94(15) . .
C51 C50 C49 P4 -177.54(9) . .
C51 C50 C49 C54 -1.66(16) . .
C53 C54 C49 P4 175.97(9) . .
C53 C54 C49 C50 0.01(16) . .
C43 P4 C49 C54 127.35(8) . .
C43 P4 C49 C50 -56.79(9) . .
C43 P4 C42 N2 -76.83(8) . .
C43 C48 C47 C46 -0.73(14) . .
C54 C53 C52 C51 -1.39(19) . .
C50 C51 C52 C53 -0.25(19) . .
C18 C19 C20 C21 1.66(17) . .
C48 C43 C44 C45 1.25(14) . .
C49 P4 C43 C48 -2.55(9) . .
C49 P4 C43 C44 176.98(7) . .
C49 P4 C42 N2 174.03(7) . .
C37 C36 C35 C34 -0.28(18) . .
C35 C34 C39 C38 -1.42(16) . .
C35 C36 C37 C38 -0.03(19) . .
C29 C28 C33 C32 -1.31(14) . .
C29 C30 C31 C32 -1.00(18) . .
C13 N1 C15 P2 80.58(9) . .
C13 P1 C1 C6 114.16(10) . .
C13 P1 C1 C2 -64.09(9) . .
C13 P1 C7 C12 132.75(8) . .
C13 P1 C7 C8 -46.72(8) . .
C42 P4 C43 C48 -107.31(8) . .
C42 P4 C43 C44 72.22(8) . .
C42 P4 C49 C54 -130.63(9) . .
C42 P4 C49 C50 45.22(10) . .
C40 P3 C34 C39 -145.41(8) . .
C40 P3 C34 C35 37.27(10) . .
C40 P3 C28 C33 -127.57(8) . .
C40 P3 C28 C29 52.51(9) . .
C40 N2 C42 P4 -89.97(8) 2_666 .
C15 N1 C13 P1 -80.53(10) . .
C15 P2 C21 C16 -138.38(8) . .
C15 P2 C21 C20 41.64(9) . .
C15 P2 C22 C27 72.32(9) . .
C15 P2 C22 C23 -103.20(10) . .
C41 N2 C42 P4 141.33(8) . .
C14 N1 C13 P1 156.21(8) . .
C14 N1 C15 P2 -155.98(8) . .
C44 C43 C48 C47 -0.36(13) . .
C47 C46 C45 C44 -0.04(15) . .
C52 C51 C50 C49 1.79(17) . .
C52 C53 C54 C49 1.51(17) . .
