# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb2
_audit_block_doi                 10.5517/ccdc.csd.cc1pnz1c
_database_code_depnum_ccdc_archive 'CCDC 1569283'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7SC05058E 2018
_audit_update_record             
;
2017-08-16 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C25 H28 N3 Rh, 1.15(F6 P), F4.28 P0.85, 0.5(O), 0.82(F)'
_chemical_formula_sum            'C25 H28 F12 N3 O0.50 P2 Rh'
_chemical_formula_weight         771.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F6 P Rh'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.84864(19)
_cell_length_b                   10.1712(3)
_cell_length_c                   16.1627(3)
_cell_angle_alpha                101.363(2)
_cell_angle_beta                 90.9323(17)
_cell_angle_gamma                109.801(2)
_cell_volume                     1487.41(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17759
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.5970
_cell_measurement_theta_min      4.6600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.018
_diffrn_reflns_theta_min         4.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    6.25    --  -41.71 -38.00-120.00   99
  2  ω    -66.00  33.00   1.00    6.25    --  -41.71  38.00  60.00   99
  3  ω    -70.00  31.00   1.00    6.25    --  -41.71  57.00 150.00  101
  4  ω     17.00 116.00   1.00    6.25    --   41.71  38.00-120.00   99
  5  ω     18.00  98.00   1.00    6.25    --   41.71-125.00  30.00   80
  6  ω     42.00 143.00   1.00   25.00    --  114.00 -61.00-120.00  101
  7  ω     86.00 178.00   1.00   25.00    --  114.00  30.00-150.00   92
  8  ω     38.00 116.00   1.00   25.00    --  114.00-111.00-120.00   78
  9  ω     38.00 116.00   1.00   25.00    --  114.00-111.00  60.00   78
 10  ω     38.00 147.00   1.00   25.00    --  114.00 -77.00 120.00  109
 11  ω     38.00 142.00   1.00   25.00    --  114.00 -30.00 -60.00  104
 12  ω     41.00 140.00   1.00   25.00    --  114.00 -45.00  30.00   99
 13  ω     32.00 167.00   1.00   25.00    --  114.00 -15.00-180.00  135
 14  ω   -115.00 -14.00   1.00    6.25    --  -41.71 -57.00 120.00  101
 15  ω   -118.00  -9.00   1.00    6.25    --  -41.71 -77.00  60.00  109
 16  ω     -4.00  83.00   1.00    6.25    --   41.71 -99.00 -90.00   87
 17  ω      9.00 118.00   1.00    6.25    --   41.71  77.00   0.00  109
 18  ω     85.00 178.00   1.00   25.00    --  114.00  61.00  90.00   93
 19  ω     61.00 178.00   1.00   25.00    --  114.00  15.00 120.00  117
 20  ω     86.00 178.00   1.00   25.00    --  114.00  30.00 -60.00   92
 21  ω     81.00 178.00   1.00   25.00    --  114.00  77.00 120.00   97
 22  ω     86.00 178.00   1.00   25.00    --  114.00  30.00   0.00   92
 23  ω     85.00 178.00   1.00   25.00    --  114.00  61.00 -60.00   93
 24  ω     88.00 178.00   1.00   25.00    --  114.00  45.00  30.00   90
 25  ω     88.00 178.00   1.00   25.00    --  114.00  45.00-120.00   90
 26  ω    -70.00  31.00   1.00    6.25    --  -41.71  57.00 -90.00  101
 27  ω      9.00 118.00   1.00    6.25    --   41.71  77.00  90.00  109
 28  ω      9.00 118.00   1.00    6.25    --   41.71  77.00 -90.00  109
 29  ω      9.00 118.00   1.00    6.25    --   41.71  77.00 150.00  109
 30  ω     81.00 178.00   1.00   25.00    --  114.00  77.00  30.00   97
 31  ω     85.00 178.00   1.00   25.00    --  114.00  61.00-120.00   93
 32  ω     81.00 178.00   1.00   25.00    --  114.00  77.00 -30.00   97
 33  ω     85.00 178.00   1.00   25.00    --  114.00  61.00 120.00   93
 34  ω     85.00 178.00   1.00   25.00    --  114.00  61.00 150.00   93
 35  ω     85.00 178.00   1.00   25.00    --  114.00  61.00-150.00   93
 36  ω     85.00 178.00   1.00   25.00    --  114.00  61.00  60.00   93
 37  ω     88.00 178.00   1.00   25.00    --  114.00  45.00-150.00   90
 38  ω   -115.00 -14.00   1.00    6.25    --  -41.71 -57.00 150.00  101
 39  ω    -70.00  31.00   1.00    6.25    --  -41.71  57.00-180.00  101
 40  ω     17.00 116.00   1.00    6.25    --   41.71  38.00 -60.00   99
 41  ω     14.00 115.00   1.00    6.25    --   41.71  57.00   0.00  101
 42  ω     81.00 178.00   1.00   25.00    --  114.00  77.00-120.00   97
 43  ω     32.00 109.00   1.00   25.00    --  114.00 -95.00 -30.00   77
 44  ω     81.00 178.00   1.00   25.00    --  114.00  77.00 -90.00   97
 45  ω     81.00 178.00   1.00   25.00    --  114.00  77.00 150.00   97
 46  ω     85.00 178.00   1.00   25.00    --  114.00  61.00   0.00   93
 47  ω     85.00 178.00   1.00   25.00    --  114.00  61.00  30.00   93
 48  ω     81.00 178.00   1.00   25.00    --  114.00  77.00  90.00   97
 49  ω     81.00 178.00   1.00   25.00    --  114.00  77.00  60.00   97
 50  ω     17.00 116.00   1.00    6.25    --   41.71  38.00-180.00   99
 51  ω      9.00 118.00   1.00    6.25    --   41.71  77.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0329375000
_diffrn_orient_matrix_UB_12      0.0403260000
_diffrn_orient_matrix_UB_13      -0.0831623000
_diffrn_orient_matrix_UB_21      0.1587447000
_diffrn_orient_matrix_UB_22      0.0294880000
_diffrn_orient_matrix_UB_23      -0.0198204000
_diffrn_orient_matrix_UB_31      -0.0397628000
_diffrn_orient_matrix_UB_32      -0.1570949000
_diffrn_orient_matrix_UB_33      -0.0471207000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5711
_reflns_number_total             6273
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.046
_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)+(0.0601P)²+2.0805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
The asymmetric unit contains the Rh complex, two PF6 counter ions and a partially occupied water molecule.
No hydrogens were located on the water molecule.
The complex was modeled as disordered over two closely related positions. The occupancy was originally 
linked to a free variable that settled around 85:15 and the occupancy of the components was fixed at this 
value for the rest of the refinement.
The PF6 counter ion (P20_F26) was modeled as disordered over two closely related positions again linked to 
85:15 occupancy. Additionally, the major component was also modelled as disordered where the components were 
related by a rotation about the meridian. The occupancy of these components (F23-F26 : F23A-F26A) was linked 
to a free variable which refined to 76:24 (of the 85% occupancy).
Minor components were refined isotropically and several DFIX, DANG and SIMU restraints were used to give the minor 
components reasonable bond lengths, angles and thermal parameters.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P30-F31 = P30-F32 = P30-F33 = P30-F34 = P30-F35 = P30-F36
 1.58 with sigma of 0.02
 P20-F21 = P20-F22 = P20-F23A = P20-F24A = P20-F25A = P20-F26A
 1.58 with sigma of 0.02
 F31-F33 = F31-F34 = F31-F35 = F31-F36 = F32-F33 = F32-F34
 2.23 with sigma of 0.04
 F32-F35 = F32-F36 = F33-F35 = F33-F36 = F34-F35 = F34-F36
 2.23 with sigma of 0.04
 F21-F23A = F21-F24A = F21-F25A = F21-F26A = F22-F23A = F22-F24A
 2.23 with sigma of 0.04
 F22-F25A = F22-F26A = F23A-F25A = F23A-F26A = F24A-F25A = F24A-F26A
 2.23 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P30 \\sim F35 \\sim F31 \\sim F32 \\sim F36 \\sim F34 \\sim F33: within 1.7A
with sigma of 0.008 and sigma for terminal atoms of 0.016
4. Others
 Sof(F24A)=Sof(F25A)=Sof(F23A)=Sof(F26A)=0.85*(1-FVAR(2))
 Sof(F23)=Sof(F24)=Sof(F26)=Sof(F25)=0.85*FVAR(2)
 Fixed Sof: Rh1(0.85) P20(0.85) N1(0.85) N12(0.85) C6(0.85) N13(0.85)
 F21(0.85) C7(0.85) C22(0.85) C5(0.85) H5(0.85) F22(0.85) C21(0.85) C8(0.85)
 H8(0.85) C23(0.85) C2(0.85) H2(0.85) C9(0.85) H9(0.85) C20(0.85) C27(0.85)
 H27A(0.85) H27B(0.85) H27C(0.85) C15(0.85) H15(0.85) C18(0.85) H18(0.85)
 C26(0.85) H26A(0.85) H26B(0.85) H26C(0.85) C11(0.85) H11(0.85) C4(0.85)
 H4(0.85) C19(0.85) C16(0.85) H16(0.85) C24(0.85) H24A(0.85) H24B(0.85)
 H24C(0.85) C3(0.85) H3(0.85) C17(0.85) H17(0.85) C14(0.85) H14(0.85) C10(0.85)
 H10(0.85) C28(0.85) H28A(0.85) H28B(0.85) H28C(0.85) C25(0.85) H25A(0.85)
 H25B(0.85) H25C(0.85) O1(0.5) Rh(0.15) N0AA(0.15) C2AA(0.15) H2AA(0.15)
 C6AA(0.15) H6AA(0.15) C9AA(0.15) H9AA(0.15) C0BA(0.15) H0BA(0.15) C19A(0.15)
 C20A(0.15) C21A(0.15) C22A(0.15) C23A(0.15) C24A(0.15) H24D(0.15) H24E(0.15)
 H24F(0.15) C25A(0.15) H25D(0.15) H25E(0.15) H25F(0.15) C26A(0.15) H26D(0.15)
 H26E(0.15) H26F(0.15) C27A(0.15) H27D(0.15) H27E(0.15) H27F(0.15) C28A(0.15)
 H28D(0.15) H28E(0.15) H28F(0.15) C1BA(0.15) H1BA(0.15) N1A(0.15) C2A(0.15)
 H2A(0.15) C3A(0.15) H3A(0.15) C4A(0.15) H4A(0.15) C5A(0.15) H5A(0.15)
 C6A(0.15) N12A(0.15) C7A(0.15) C8A(0.15) H8A(0.15) C9A(0.15) H9A(0.15)
 C10A(0.15) H10A(0.15) C11A(0.15) H11A(0.15) P30(0.15) F35(0.15) F31(0.15)
 F32(0.15) F36(0.15) F34(0.15) F33(0.15)
5.a Me refined with riding coordinates:
 C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C2(H2), C9(H9), C15(H15), C18(H18), C11(H11), C4(H4),
 C16(H16), C3(H3), C17(H17), C14(H14), C10(H10), C2AA(H2AA), C6AA(H6AA),
 C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
 C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A)
5.c Fitted hexagon refined as free rotating group:
 N1A(C2A,C3A,C4A,C5A,C6A), N12A(C7A,C8A,C9A,C10A,C11A)
5.d Cp* refined as free rotating group:
 C19A(C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A)
5.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C25(H25A,H25B,H25C), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F),
 C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.59973(3) 0.52949(3) 0.24829(2) 0.03749(11) Uani 0.85 1 d . . P A 1
P10 P 0.20818(11) 0.86663(13) 0.11492(9) 0.0603(3) Uani 1 1 d . . . . .
P20 P 0.94910(19) 0.2153(2) 0.35789(11) 0.0669(4) Uani 0.85 1 d D . P B 1
F12 F 0.2903(4) 0.8018(4) 0.1713(2) 0.0837(9) Uani 1 1 d . . . . .
N1 N 0.6336(4) 0.6678(5) 0.1633(3) 0.0420(8) Uani 0.85 1 d . . P A 1
F13 F 0.1611(4) 0.7203(4) 0.0463(3) 0.1075(14) Uani 1 1 d . . . . .
F16 F 0.3511(3) 0.9252(4) 0.0688(2) 0.0942(10) Uani 1 1 d . . . . .
N12 N 0.4105(4) 0.4363(5) 0.1642(3) 0.0437(9) Uani 0.85 1 d . . P A 1
F14 F 0.2540(4) 1.0115(4) 0.1833(3) 0.1048(12) Uani 1 1 d . . . . .
F11 F 0.1253(3) 0.9294(4) 0.0548(2) 0.0885(10) Uani 1 1 d . . . . .
C6 C 0.5204(5) 0.6405(8) 0.1060(3) 0.0435(11) Uani 0.85 1 d . . P A 1
F15 F 0.0653(4) 0.8123(5) 0.1581(3) 0.1197(15) Uani 1 1 d . . . . .
N13 N 0.4867(4) 0.6538(4) 0.3175(2) 0.0443(8) Uani 0.85 1 d . . P A 1
F21 F 0.7766(4) 0.1725(6) 0.3575(4) 0.1062(15) Uani 0.85 1 d D . P B 1
C7 C 0.3940(5) 0.5103(7) 0.1071(3) 0.0449(11) Uani 0.85 1 d . . P A 1
C22 C 0.7908(4) 0.4678(5) 0.2336(3) 0.0422(9) Uani 0.85 1 d . . P A 1
C5 C 0.5247(7) 0.7289(7) 0.0506(4) 0.0543(12) Uani 0.85 1 d . . P A 1
H5 H 0.4443 0.7080 0.0107 0.065 Uiso 0.85 1 calc R . P A 1
F22 F 1.1202(4) 0.2588(6) 0.3597(3) 0.1190(17) Uani 0.85 1 d D . P B 1
C21 C 0.6691(4) 0.3443(5) 0.2383(3) 0.0429(9) Uani 0.85 1 d . . P A 1
C8 C 0.2676(6) 0.4661(6) 0.0535(4) 0.0551(12) Uani 0.85 1 d . . P A 1
H8 H 0.2578 0.5198 0.0134 0.066 Uiso 0.85 1 calc R . P A 1
C23 C 0.8104(4) 0.5728(5) 0.3117(3) 0.0435(9) Uani 0.85 1 d . . P A 1
C2 C 0.7509(5) 0.7849(5) 0.1664(4) 0.0508(10) Uani 0.85 1 d . . P A 1
H2 H 0.8298 0.8056 0.2072 0.061 Uiso 0.85 1 calc R . P A 1
C9 C 0.1575(5) 0.3435(6) 0.0597(5) 0.0619(15) Uani 0.85 1 d . . P A 1
H9 H 0.0705 0.3115 0.0235 0.074 Uiso 0.85 1 calc R . P A 1
C20 C 0.6112(4) 0.3741(5) 0.3184(3) 0.0453(9) Uani 0.85 1 d . . P A 1
F23 F 0.9598(7) 0.2141(10) 0.4550(3) 0.105(3) Uani 0.645(10) 1 d . . P B 1
C27 C 0.8893(6) 0.4830(7) 0.1655(3) 0.0535(12) Uani 0.85 1 d . . P A 1
H27A H 0.8426 0.4094 0.1146 0.080 Uiso 0.85 1 calc GR . P A 1
H27B H 0.9792 0.4716 0.1839 0.080 Uiso 0.85 1 calc GR . P A 1
H27C H 0.9115 0.5779 0.1527 0.080 Uiso 0.85 1 calc GR . P A 1
C15 C 0.4771(8) 0.8772(7) 0.3888(5) 0.0716(17) Uani 0.85 1 d . . P A 1
H15 H 0.5208 0.9785 0.4034 0.086 Uiso 0.85 1 calc R . P A 1
C18 C 0.3574(5) 0.5903(6) 0.3448(3) 0.0512(10) Uani 0.85 1 d . . P A 1
H18 H 0.3151 0.4889 0.3296 0.061 Uiso 0.85 1 calc R . P A 1
C26 C 0.6166(6) 0.2093(6) 0.1734(4) 0.0578(12) Uani 0.85 1 d . . P A 1
H26A H 0.5110 0.1778 0.1630 0.087 Uiso 0.85 1 calc GR . P A 1
H26B H 0.6432 0.1357 0.1935 0.087 Uiso 0.85 1 calc GR . P A 1
H26C H 0.6609 0.2249 0.1206 0.087 Uiso 0.85 1 calc GR . P A 1
F24 F 0.9336(7) 0.2294(11) 0.2632(5) 0.120(3) Uani 0.645(10) 1 d . . P B 1
C11 C 0.3010(5) 0.3173(6) 0.1704(4) 0.0530(11) Uani 0.85 1 d . . P A 1
H11 H 0.3116 0.2659 0.2117 0.064 Uiso 0.85 1 calc R . P A 1
C4 C 0.6459(8) 0.8470(8) 0.0536(4) 0.0619(13) Uani 0.85 1 d . . P A 1
H4 H 0.6506 0.9083 0.0155 0.074 Uiso 0.85 1 calc R . P A 1
C19 C 0.7010(4) 0.5132(5) 0.3637(3) 0.0457(9) Uani 0.85 1 d . . P A 1
C16 C 0.3445(6) 0.8118(7) 0.4160(4) 0.0751(16) Uani 0.85 1 d . . P A 1
H16 H 0.2958 0.8664 0.4496 0.090 Uiso 0.85 1 calc R . P A 1
C24 C 0.6873(6) 0.5813(6) 0.4518(3) 0.0613(13) Uani 0.85 1 d . . P A 1
H24A H 0.7314 0.6855 0.4600 0.092 Uiso 0.85 1 calc GR . P A 1
H24B H 0.7368 0.5479 0.4918 0.092 Uiso 0.85 1 calc GR . P A 1
H24C H 0.5846 0.5556 0.4618 0.092 Uiso 0.85 1 calc GR . P A 1
C3 C 0.7607(6) 0.8765(6) 0.1120(4) 0.0598(13) Uani 0.85 1 d . . P A 1
H3 H 0.8453 0.9583 0.1150 0.072 Uiso 0.85 1 calc R . P A 1
C17 C 0.2840(6) 0.6647(6) 0.3933(4) 0.0646(13) Uani 0.85 1 d . . P A 1
H17 H 0.1926 0.6158 0.4111 0.078 Uiso 0.85 1 calc R . P A 1
C14 C 0.5474(5) 0.7968(5) 0.3405(3) 0.0563(11) Uani 0.85 1 d . . P A 1
H14 H 0.6400 0.8434 0.3232 0.068 Uiso 0.85 1 calc R . P A 1
C10 C 0.1727(5) 0.2671(6) 0.1180(4) 0.0608(14) Uani 0.85 1 d . . P A 1
H10 H 0.0972 0.1816 0.1225 0.073 Uiso 0.85 1 calc R . P A 1
F26 F 0.9243(10) 0.0499(7) 0.3348(8) 0.126(4) Uani 0.645(10) 1 d . . P B 1
C28 C 0.9333(5) 0.7122(6) 0.3386(3) 0.0569(11) Uani 0.85 1 d . . P A 1
H28A H 0.9855 0.7362 0.2895 0.085 Uiso 0.85 1 calc GR . P A 1
H28B H 0.9995 0.7040 0.3816 0.085 Uiso 0.85 1 calc GR . P A 1
H28C H 0.8952 0.7876 0.3624 0.085 Uiso 0.85 1 calc GR . P A 1
F25 F 0.9574(9) 0.3775(7) 0.3845(7) 0.135(4) Uani 0.645(10) 1 d . . P B 1
C25 C 0.4915(5) 0.2700(6) 0.3537(4) 0.0584(12) Uani 0.85 1 d . . P A 1
H25A H 0.4282 0.3186 0.3811 0.088 Uiso 0.85 1 calc GR . P A 1
H25B H 0.5330 0.2328 0.3953 0.088 Uiso 0.85 1 calc GR . P A 1
H25C H 0.4350 0.1907 0.3076 0.088 Uiso 0.85 1 calc GR . P A 1
O1 O 0.8148(13) -0.0550(12) 0.5141(8) 0.128(4) Uani 0.5 1 d . . P . .
Rh Rh 0.54877(18) 0.57253(18) 0.26792(10) 0.0319(3) Uiso 0.15 1 d . . P C 2
N0AA N 0.6637(17) 0.4481(18) 0.2018(10) 0.028(3) Uiso 0.15 1 d . . P C 2
C2AA C 0.601(2) 0.308(2) 0.1805(12) 0.033(4) Uiso 0.15 1 d . . P C 2
H2AA H 0.5039 0.2659 0.1927 0.039 Uiso 0.15 1 calc R . P C 2
C6AA C 0.812(3) 0.278(3) 0.1258(15) 0.044(5) Uiso 0.15 1 d . . P C 2
H6AA H 0.8636 0.2204 0.0984 0.053 Uiso 0.15 1 calc R . P C 2
C9AA C 0.674(3) 0.215(3) 0.1393(17) 0.045(5) Uiso 0.15 1 d . . P C 2
H9AA H 0.6269 0.1141 0.1227 0.054 Uiso 0.15 1 calc R . P C 2
C0BA C 0.800(2) 0.503(2) 0.1881(13) 0.031(4) Uiso 0.15 1 d . . P C 2
H0BA H 0.8455 0.6034 0.2054 0.037 Uiso 0.15 1 calc R . P C 2
C19A C 0.6237(14) 0.5498(15) 0.3907(9) 0.052(6) Uiso 0.15 1 d . . P C 2
C20A C 0.6551(14) 0.6970(14) 0.3914(10) 0.074(9) Uiso 0.15 1 d G . P C 2
C21A C 0.5222(17) 0.7174(15) 0.3754(11) 0.059(6) Uiso 0.15 1 d G . P C 2
C22A C 0.4088(14) 0.5828(16) 0.3647(10) 0.079(12) Uiso 0.15 1 d G . P C 2
C23A C 0.4715(14) 0.4793(14) 0.3741(9) 0.056(6) Uiso 0.15 1 d G . P C 2
C24A C 0.7330(18) 0.481(2) 0.4050(15) 0.076(9) Uiso 0.15 1 d G . P C 2
H24D H 0.6939 0.3787 0.3776 0.114 Uiso 0.15 1 calc GR . P C 2
H24E H 0.7534 0.4909 0.4659 0.114 Uiso 0.15 1 calc GR . P C 2
H24F H 0.8228 0.5271 0.3806 0.114 Uiso 0.15 1 calc GR . P C 2
C25A C 0.8036(17) 0.8117(18) 0.4067(17) 0.107(14) Uiso 0.15 1 d G . P C 2
H25D H 0.7949 0.9039 0.4038 0.160 Uiso 0.15 1 calc R . P C 2
H25E H 0.8475 0.8180 0.4628 0.160 Uiso 0.15 1 calc R . P C 2
H25F H 0.8647 0.7876 0.3633 0.160 Uiso 0.15 1 calc R . P C 2
C26A C 0.505(2) 0.8576(17) 0.3705(18) 0.075(16) Uiso 0.15 1 d G . P C 2
H26D H 0.5888 0.9164 0.3465 0.112 Uiso 0.15 1 calc GR . P C 2
H26E H 0.4974 0.9083 0.4275 0.112 Uiso 0.15 1 calc GR . P C 2
H26F H 0.4165 0.8390 0.3343 0.112 Uiso 0.15 1 calc GR . P C 2
C27A C 0.2495(15) 0.555(2) 0.3464(17) 0.088(11) Uiso 0.15 1 d G . P C 2
H27D H 0.1946 0.4529 0.3420 0.133 Uiso 0.15 1 calc R . P C 2
H27E H 0.2166 0.6118 0.3925 0.133 Uiso 0.15 1 calc R . P C 2
H27F H 0.2338 0.5814 0.2929 0.133 Uiso 0.15 1 calc R . P C 2
C28A C 0.3906(19) 0.3218(15) 0.3677(16) 0.080(10) Uiso 0.15 1 d G . P C 2
H28D H 0.3751 0.2715 0.3081 0.119 Uiso 0.15 1 calc GR . P C 2
H28E H 0.2968 0.3087 0.3910 0.119 Uiso 0.15 1 calc GR . P C 2
H28F H 0.4475 0.2830 0.3999 0.119 Uiso 0.15 1 calc GR . P C 2
C1BA C 0.883(3) 0.425(3) 0.1504(17) 0.036(6) Uiso 0.15 1 d . . P C 2
H1BA H 0.9821 0.4701 0.1420 0.043 Uiso 0.15 1 calc R . P C 2
N1A N 0.6215(18) 0.7069(17) 0.1857(10) 0.029(5) Uiso 0.15 1 d . . P C 2
C2A C 0.7515(17) 0.822(2) 0.2037(10) 0.055(8) Uiso 0.15 1 d G . P C 2
H2A H 0.8123 0.8369 0.2534 0.066 Uiso 0.15 1 calc R . P C 2
C3A C 0.792(2) 0.9154(19) 0.1488(13) 0.048(7) Uiso 0.15 1 d G . P C 2
H3A H 0.8813 0.9940 0.1611 0.057 Uiso 0.15 1 calc R . P C 2
C4A C 0.703(3) 0.894(2) 0.0761(11) 0.047(7) Uiso 0.15 1 d G . P C 2
H4A H 0.7314 0.9573 0.0386 0.057 Uiso 0.15 1 calc R . P C 2
C5A C 0.573(2) 0.778(2) 0.0582(10) 0.035(6) Uiso 0.15 1 d G . P C 2
H5A H 0.5126 0.7636 0.0085 0.042 Uiso 0.15 1 calc R . P C 2
C6A C 0.5325(18) 0.6852(19) 0.1130(12) 0.041(10) Uiso 0.15 1 d G . P C 2
N12A N 0.3935(19) 0.480(2) 0.1674(10) 0.032(6) Uiso 0.15 1 d . . P C 2
C7A C 0.4098(19) 0.5585(18) 0.1047(12) 0.032(7) Uiso 0.15 1 d G . P C 2
C8A C 0.308(2) 0.511(2) 0.0348(11) 0.049(8) Uiso 0.15 1 d G . P C 2
H8A H 0.3192 0.5652 -0.0080 0.058 Uiso 0.15 1 calc R . P C 2
C9A C 0.190(2) 0.385(3) 0.0276(12) 0.062(9) Uiso 0.15 1 d G . P C 2
H9A H 0.1206 0.3532 -0.0201 0.074 Uiso 0.15 1 calc R . P C 2
C10A C 0.174(2) 0.307(2) 0.0903(16) 0.061(12) Uiso 0.15 1 d G . P C 2
H10A H 0.0932 0.2206 0.0854 0.073 Uiso 0.15 1 calc R . P C 2
C11A C 0.276(2) 0.354(2) 0.1602(13) 0.069(13) Uiso 0.15 1 d G . P C 2
H11A H 0.2644 0.2999 0.2030 0.083 Uiso 0.15 1 calc R . P C 2
P30 P 0.8996(10) 0.1812(10) 0.3746(5) 0.054(2) Uiso 0.15 1 d D U P D 3
F35 F 0.857(3) 0.077(2) 0.4364(13) 0.097(6) Uiso 0.15 1 d D U P D 3
F31 F 0.976(3) 0.084(2) 0.3197(15) 0.076(7) Uiso 0.15 1 d D U P D 3
F32 F 0.839(3) 0.289(3) 0.4275(17) 0.134(9) Uiso 0.15 1 d D U P D 3
F36 F 0.946(3) 0.287(3) 0.3092(16) 0.081(6) Uiso 0.15 1 d D U P D 3
F34 F 1.053(2) 0.259(2) 0.4262(15) 0.097(6) Uiso 0.15 1 d D U P D 3
F33 F 0.758(2) 0.102(3) 0.3127(15) 0.107(8) Uiso 0.15 1 d D U P D 3
F24A F 0.978(2) 0.345(2) 0.3129(15) 0.102(7) Uiso 0.205(10) 1 d D . P B 2
F25A F 0.970(2) 0.318(2) 0.4458(11) 0.106(7) Uiso 0.205(10) 1 d D . P B 2
F23A F 0.938(3) 0.093(3) 0.409(2) 0.178(15) Uiso 0.205(10) 1 d D . P B 2
F26A F 0.941(2) 0.110(2) 0.2715(12) 0.123(9) Uiso 0.205(10) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.106(4) . ?
Rh1 N12 2.105(3) . ?
Rh1 N13 2.127(4) . ?
Rh1 C22 2.179(4) . ?
Rh1 C21 2.190(4) . ?
Rh1 C23 2.164(4) . ?
Rh1 C20 2.149(4) . ?
Rh1 C19 2.163(4) . ?
P10 F12 1.579(3) . ?
P10 F13 1.589(3) . ?
P10 F16 1.591(3) . ?
P10 F14 1.577(4) . ?
P10 F11 1.610(3) . ?
P10 F15 1.559(3) . ?
P20 F21 1.604(4) . ?
P20 F22 1.589(4) . ?
P20 F23 1.574(5) . ?
P20 F24 1.575(7) . ?
P20 F26 1.582(7) . ?
P20 F25 1.594(7) . ?
N1 C6 1.354(6) . ?
N1 C2 1.341(6) . ?
N12 C7 1.341(7) . ?
N12 C11 1.344(6) . ?
C6 C7 1.482(9) . ?
C6 C5 1.381(7) . ?
N13 C18 1.344(6) . ?
N13 C14 1.342(6) . ?
C7 C8 1.391(6) . ?
C22 C21 1.429(6) . ?
C22 C23 1.446(6) . ?
C22 C27 1.476(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(9) . ?
C21 C20 1.442(6) . ?
C21 C26 1.479(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(8) . ?
C23 C19 1.423(6) . ?
C23 C28 1.497(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(10) . ?
C20 C19 1.430(6) . ?
C20 C25 1.500(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.374(10) . ?
C15 C14 1.381(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.366(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(9) . ?
C19 C24 1.485(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Rh N0AA 2.121(16) . ?
Rh C19A 2.187(14) . ?
Rh C20A 2.173(16) . ?
Rh C21A 2.127(16) . ?
Rh C22A 2.112(15) . ?
Rh C23A 2.150(14) . ?
Rh N1A 2.057(13) . ?
Rh N12A 2.051(15) . ?
N0AA C2AA 1.32(3) . ?
N0AA C0BA 1.31(3) . ?
C2AA H2AA 0.9500 . ?
C2AA C9AA 1.44(3) . ?
C6AA H6AA 0.9500 . ?
C6AA C9AA 1.33(4) . ?
C6AA C1BA 1.39(4) . ?
C9AA H9AA 0.9500 . ?
C0BA H0BA 0.9500 . ?
C0BA C1BA 1.39(3) . ?
C19A C20A 1.4200 . ?
C19A C23A 1.4200 . ?
C19A C24A 1.5095 . ?
C20A C21A 1.4200 . ?
C20A C25A 1.5095 . ?
C21A C22A 1.4200 . ?
C21A C26A 1.5095 . ?
C22A C23A 1.4200 . ?
C22A C27A 1.5095 . ?
C23A C28A 1.5095 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C1BA H1BA 0.9500 . ?
N1A C2A 1.3900 . ?
N1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.42(2) . ?
N12A C7A 1.3900 . ?
N12A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
P30 F35 1.557(15) . ?
P30 F31 1.581(16) . ?
P30 F32 1.543(16) . ?
P30 F36 1.617(16) . ?
P30 F34 1.581(16) . ?
P30 F33 1.567(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N13 86.67(16) . . ?
N1 Rh1 C22 100.24(16) . . ?
N1 Rh1 C21 126.76(17) . . ?
N1 Rh1 C23 106.03(15) . . ?
N1 Rh1 C20 164.58(17) . . ?
N1 Rh1 C19 139.63(16) . . ?
N12 Rh1 N1 77.05(16) . . ?
N12 Rh1 N13 85.45(16) . . ?
N12 Rh1 C22 123.94(17) . . ?
N12 Rh1 C21 99.52(17) . . ?
N12 Rh1 C23 162.58(17) . . ?
N12 Rh1 C20 107.88(17) . . ?
N12 Rh1 C19 143.07(17) . . ?
N13 Rh1 C22 150.58(15) . . ?
N13 Rh1 C21 146.53(16) . . ?
N13 Rh1 C23 111.69(15) . . ?
N13 Rh1 C20 108.08(16) . . ?
N13 Rh1 C19 91.71(16) . . ?
C22 Rh1 C21 38.17(16) . . ?
C23 Rh1 C22 38.90(16) . . ?
C23 Rh1 C21 64.61(16) . . ?
C20 Rh1 C22 64.72(16) . . ?
C20 Rh1 C21 38.81(17) . . ?
C20 Rh1 C23 64.88(16) . . ?
C20 Rh1 C19 38.72(17) . . ?
C19 Rh1 C22 64.53(16) . . ?
C19 Rh1 C21 64.54(17) . . ?
C19 Rh1 C23 38.38(16) . . ?
F12 P10 F13 88.97(19) . . ?
F12 P10 F16 89.92(18) . . ?
F12 P10 F11 178.1(2) . . ?
F13 P10 F16 89.5(2) . . ?
F13 P10 F11 89.39(19) . . ?
F16 P10 F11 89.18(19) . . ?
F14 P10 F12 91.1(2) . . ?
F14 P10 F13 179.6(3) . . ?
F14 P10 F16 90.9(2) . . ?
F14 P10 F11 90.6(2) . . ?
F15 P10 F12 92.3(2) . . ?
F15 P10 F13 90.7(3) . . ?
F15 P10 F16 177.8(2) . . ?
F15 P10 F14 88.9(3) . . ?
F15 P10 F11 88.6(2) . . ?
F22 P20 F21 179.2(3) . . ?
F22 P20 F25 93.0(4) . . ?
F23 P20 F21 90.0(3) . . ?
F23 P20 F22 89.3(3) . . ?
F23 P20 F24 174.5(5) . . ?
F23 P20 F26 90.1(5) . . ?
F23 P20 F25 87.9(5) . . ?
F24 P20 F21 87.9(3) . . ?
F24 P20 F22 92.8(3) . . ?
F24 P20 F26 94.9(5) . . ?
F24 P20 F25 86.9(5) . . ?
F26 P20 F21 87.7(4) . . ?
F26 P20 F22 92.6(4) . . ?
F26 P20 F25 174.0(5) . . ?
F25 P20 F21 86.6(4) . . ?
C6 N1 Rh1 115.6(4) . . ?
C2 N1 Rh1 125.5(3) . . ?
C2 N1 C6 118.6(4) . . ?
C7 N12 Rh1 116.6(3) . . ?
C7 N12 C11 118.9(4) . . ?
C11 N12 Rh1 124.1(4) . . ?
N1 C6 C7 115.5(5) . . ?
N1 C6 C5 121.5(6) . . ?
C5 C6 C7 123.1(5) . . ?
C18 N13 Rh1 120.7(3) . . ?
C14 N13 Rh1 120.9(3) . . ?
C14 N13 C18 118.3(4) . . ?
N12 C7 C6 114.7(4) . . ?
N12 C7 C8 121.8(6) . . ?
C8 C7 C6 123.6(5) . . ?
C21 C22 Rh1 71.3(2) . . ?
C21 C22 C23 108.1(4) . . ?
C21 C22 C27 126.7(4) . . ?
C23 C22 Rh1 70.0(2) . . ?
C23 C22 C27 124.9(4) . . ?
C27 C22 Rh1 128.6(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C22 C21 Rh1 70.5(2) . . ?
C22 C21 C20 107.6(4) . . ?
C22 C21 C26 125.6(4) . . ?
C20 C21 Rh1 69.0(2) . . ?
C20 C21 C26 126.8(4) . . ?
C26 C21 Rh1 127.4(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8 120.6 . . ?
C22 C23 Rh1 71.1(2) . . ?
C22 C23 C28 126.8(4) . . ?
C19 C23 Rh1 70.8(2) . . ?
C19 C23 C22 107.8(4) . . ?
C19 C23 C28 125.1(4) . . ?
C28 C23 Rh1 129.1(3) . . ?
N1 C2 H2 118.9 . . ?
N1 C2 C3 122.1(5) . . ?
C3 C2 H2 118.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C21 C20 Rh1 72.1(2) . . ?
C21 C20 C25 126.0(4) . . ?
C19 C20 Rh1 71.2(2) . . ?
C19 C20 C21 108.1(4) . . ?
C19 C20 C25 125.3(4) . . ?
C25 C20 Rh1 129.0(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.5(6) . . ?
C14 C15 H15 119.8 . . ?
N13 C18 H18 118.5 . . ?
N13 C18 C17 123.0(5) . . ?
C17 C18 H18 118.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N12 C11 H11 119.0 . . ?
N12 C11 C10 121.9(6) . . ?
C10 C11 H11 119.0 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C23 C19 Rh1 70.8(2) . . ?
C23 C19 C20 108.4(4) . . ?
C23 C19 C24 125.6(4) . . ?
C20 C19 Rh1 70.1(2) . . ?
C20 C19 C24 125.9(4) . . ?
C24 C19 Rh1 127.1(3) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(5) . . ?
C17 C16 H16 120.9 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N13 C14 C15 121.0(5) . . ?
N13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N0AA Rh C19A 92.0(5) . . ?
N0AA Rh C20A 113.5(6) . . ?
N0AA Rh C21A 152.1(6) . . ?
N0AA Rh C23A 106.2(6) . . ?
C20A Rh C19A 38.0(2) . . ?
C21A Rh C19A 64.3(4) . . ?
C21A Rh C20A 38.5(3) . . ?
C21A Rh C23A 65.0(4) . . ?
C22A Rh N0AA 144.2(6) . . ?
C22A Rh C19A 64.6(3) . . ?
C22A Rh C20A 64.8(4) . . ?
C22A Rh C21A 39.1(3) . . ?
C22A Rh C23A 38.9(2) . . ?
C23A Rh C19A 38.2(2) . . ?
C23A Rh C20A 64.2(3) . . ?
N1A Rh N0AA 86.4(7) . . ?
N1A Rh C19A 137.4(6) . . ?
N1A Rh C20A 105.2(6) . . ?
N1A Rh C21A 100.9(6) . . ?
N1A Rh C22A 129.3(7) . . ?
N1A Rh C23A 165.8(6) . . ?
N12A Rh N0AA 86.0(7) . . ?
N12A Rh C19A 144.6(6) . . ?
N12A Rh C20A 160.3(7) . . ?
N12A Rh C21A 121.9(7) . . ?
N12A Rh C22A 97.9(7) . . ?
N12A Rh C23A 108.9(6) . . ?
N12A Rh N1A 77.9(7) . . ?
C2AA N0AA Rh 119.4(13) . . ?
C0BA N0AA Rh 122.8(14) . . ?
C0BA N0AA C2AA 117.4(17) . . ?
N0AA C2AA H2AA 118.6 . . ?
N0AA C2AA C9AA 122.9(19) . . ?
C9AA C2AA H2AA 118.6 . . ?
C9AA C6AA H6AA 118.8 . . ?
C9AA C6AA C1BA 122(3) . . ?
C1BA C6AA H6AA 118.8 . . ?
C2AA C9AA H9AA 121.8 . . ?
C6AA C9AA C2AA 116(2) . . ?
C6AA C9AA H9AA 121.8 . . ?
N0AA C0BA H0BA 117.3 . . ?
N0AA C0BA C1BA 125(2) . . ?
C1BA C0BA H0BA 117.3 . . ?
C20A C19A Rh 70.5(5) . . ?
C20A C19A C23A 108.0 . . ?
C20A C19A C24A 126.0 . . ?
C23A C19A Rh 69.5(5) . . ?
C23A C19A C24A 126.0 . . ?
C24A C19A Rh 125.7(5) . . ?
C19A C20A Rh 71.5(5) . . ?
C19A C20A C21A 108.0 . . ?
C19A C20A C25A 126.0 . . ?
C21A C20A Rh 69.0(5) . . ?
C21A C20A C25A 126.0 . . ?
C25A C20A Rh 125.1(5) . . ?
C20A C21A Rh 72.5(5) . . ?
C20A C21A C26A 126.0 . . ?
C22A C21A Rh 69.9(5) . . ?
C22A C21A C20A 108.0 . . ?
C22A C21A C26A 126.0 . . ?
C26A C21A Rh 123.3(4) . . ?
C21A C22A Rh 71.0(5) . . ?
C21A C22A C23A 108.0 . . ?
C21A C22A C27A 126.0 . . ?
C23A C22A Rh 72.0(5) . . ?
C23A C22A C27A 126.0 . . ?
C27A C22A Rh 122.7(5) . . ?
C19A C23A Rh 72.3(5) . . ?
C19A C23A C22A 108.0 . . ?
C19A C23A C28A 126.0 . . ?
C22A C23A Rh 69.1(5) . . ?
C22A C23A C28A 126.0 . . ?
C28A C23A Rh 124.2(5) . . ?
C19A C24A H24D 109.5 . . ?
C19A C24A H24E 109.5 . . ?
C19A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C20A C25A H25D 109.5 . . ?
C20A C25A H25E 109.5 . . ?
C20A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C26A H26D 109.5 . . ?
C21A C26A H26E 109.5 . . ?
C21A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C6AA C1BA H1BA 122.3 . . ?
C0BA C1BA C6AA 115(2) . . ?
C0BA C1BA H1BA 122.3 . . ?
C2A N1A Rh 121.9(10) . . ?
C2A N1A C6A 120.0 . . ?
C6A N1A Rh 118.0(10) . . ?
N1A C2A H2A 120.0 . . ?
C3A C2A N1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N1A C6A C7A 110.8(14) . . ?
C5A C6A N1A 120.0 . . ?
C5A C6A C7A 129.1(14) . . ?
C7A N12A Rh 114.0(11) . . ?
C7A N12A C11A 120.0 . . ?
C11A N12A Rh 126.0(11) . . ?
N12A C7A C6A 118.7(15) . . ?
N12A C7A C8A 120.0 . . ?
C8A C7A C6A 121.3(15) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
N12A C11A H11A 120.0 . . ?
C10A C11A N12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
F35 P30 F31 90.8(12) . . ?
F35 P30 F36 178.5(14) . . ?
F35 P30 F34 89.5(12) . . ?
F35 P30 F33 95.1(13) . . ?
F31 P30 F36 87.7(12) . . ?
F32 P30 F35 93.4(13) . . ?
F32 P30 F31 174.0(15) . . ?
F32 P30 F36 88.0(13) . . ?
F32 P30 F34 91.2(14) . . ?
F32 P30 F33 94.6(14) . . ?
F34 P30 F31 84.6(12) . . ?
F34 P30 F36 90.2(13) . . ?
F33 P30 F31 89.2(13) . . ?
F33 P30 F36 85.1(13) . . ?
F33 P30 F34 172.4(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.006
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js7
_audit_block_doi                 10.5517/ccdc.csd.cc1jnnys
_database_code_depnum_ccdc_archive 'CCDC 1420046'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 Cl N2 Rh, F6 P'
_chemical_formula_sum            'C27 H29 Cl F6 N2 P Rh'
_chemical_formula_weight         664.85

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.9555(8)
_cell_length_b                   11.5878(4)
_cell_length_c                   17.1391(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.061(6)
_cell_angle_gamma                90.00
_cell_volume                     2846.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
The crystal was mounted on a glass fibre using silica grease and the 
data recorded at room temperature.
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of four sets of exposures with 
different φ angles for the crystal; each 10 s exposure covered 
1.0° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached.
The PF6 was modelled as disorded over two positions around P10.
These refined to an occupancy ratio of 78:22.
SIMU and DFIX restraints were used to give the disordered PF6 
chemically reasonably bond lengths and thermal parameters.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            29284
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         30.63
_reflns_number_total             8079
_reflns_number_gt                6655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+1.9015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8079
_refine_ls_number_parameters     374
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.804250(12) 0.165005(16) 0.549589(11) 0.03530(7) Uani 1 1 d . . .
Cl1 Cl 0.82735(6) 0.21528(9) 0.42596(5) 0.0735(3) Uani 1 1 d . . .
C214 C 0.6884(2) 0.4040(3) 0.4631(2) 0.0608(8) Uani 1 1 d . . .
H21A H 0.6322 0.4438 0.4544 0.091 Uiso 1 1 calc R . .
H21B H 0.6825 0.3747 0.4085 0.091 Uiso 1 1 calc R . .
H21C H 0.7401 0.4564 0.4868 0.091 Uiso 1 1 calc R . .
N101 N 0.95148(14) 0.14776(19) 0.62018(13) 0.0415(5) Uani 1 1 d . . .
C102 C 1.0120(2) 0.2309(3) 0.6654(2) 0.0578(7) Uani 1 1 d . . .
H102 H 0.9892 0.3042 0.6674 0.069 Uiso 1 1 calc R . .
C103 C 1.1075(2) 0.2116(3) 0.7091(2) 0.0661(9) Uani 1 1 d . . .
H103 H 1.1471 0.2714 0.7399 0.079 Uiso 1 1 calc R . .
C104 C 1.14366(19) 0.1047(3) 0.70727(18) 0.0604(8) Uani 1 1 d . . .
C105 C 1.08146(18) 0.0194(3) 0.66068(17) 0.0525(7) Uani 1 1 d . . .
H105 H 1.1033 -0.0543 0.6581 0.063 Uiso 1 1 calc R . .
C106 C 0.98674(17) 0.0426(2) 0.61778(14) 0.0398(5) Uani 1 1 d . . .
C107 C 0.91841(17) -0.0439(2) 0.56519(15) 0.0403(5) Uani 1 1 d . . .
C108 C 0.9422(2) -0.1564(2) 0.5551(2) 0.0502(6) Uani 1 1 d . . .
H108 H 1.0039 -0.1805 0.5837 0.060 Uiso 1 1 calc R . .
C109 C 0.8738(2) -0.2328(3) 0.5024(2) 0.0591(8) Uani 1 1 d . . .
C110 C 0.7841(2) -0.1918(3) 0.4602(2) 0.0658(9) Uani 1 1 d . . .
H110 H 0.7366 -0.2401 0.4233 0.079 Uiso 1 1 calc R . .
C111 C 0.7642(2) -0.0794(3) 0.4724(2) 0.0587(8) Uani 1 1 d . . .
H111 H 0.7031 -0.0533 0.4428 0.070 Uiso 1 1 calc R . .
N112 N 0.82939(14) -0.00628(19) 0.52531(13) 0.0430(5) Uani 1 1 d . . .
C113 C 0.8990(3) -0.3563(3) 0.4938(4) 0.0900(13) Uani 1 1 d . . .
H11A H 0.8515 -0.3894 0.4418 0.135 Uiso 1 1 calc R . .
H11B H 0.9039 -0.3999 0.5432 0.135 Uiso 1 1 calc R . .
H11C H 0.9577 -0.3581 0.4907 0.135 Uiso 1 1 calc R . .
C114 C 1.2468(2) 0.0789(4) 0.7533(2) 0.0898(15) Uani 1 1 d . . .
H11D H 1.2608 0.0146 0.7257 0.135 Uiso 1 1 calc R . .
H11E H 1.2637 0.0603 0.8129 0.135 Uiso 1 1 calc R . .
H11F H 1.2813 0.1453 0.7505 0.135 Uiso 1 1 calc R . .
C201 C 0.8701(2) 0.0699(3) 0.77178(18) 0.0544(7) Uani 1 1 d . . .
H201 H 0.8811 0.0255 0.7320 0.065 Uiso 1 1 calc R . .
C202 C 0.9149(2) 0.0434(3) 0.8592(2) 0.0671(9) Uani 1 1 d . . .
H202 H 0.9556 -0.0191 0.8779 0.081 Uiso 1 1 calc R . .
C203 C 0.8996(2) 0.1086(3) 0.9187(2) 0.0666(9) Uani 1 1 d . . .
H203 H 0.9312 0.0918 0.9776 0.080 Uiso 1 1 calc R . .
C204 C 0.8375(3) 0.1987(3) 0.89055(19) 0.0635(8) Uani 1 1 d . . .
H204 H 0.8260 0.2417 0.9306 0.076 Uiso 1 1 calc R . .
C205 C 0.7921(2) 0.2263(3) 0.80337(17) 0.0514(6) Uani 1 1 d . . .
H205 H 0.7502 0.2876 0.7850 0.062 Uiso 1 1 calc R . .
C206 C 0.80910(18) 0.1623(2) 0.74299(16) 0.0412(5) Uani 1 1 d . . .
C207 C 0.76050(17) 0.1957(2) 0.65020(15) 0.0379(5) Uani 1 1 d . . .
C208 C 0.76856(18) 0.3058(2) 0.61435(16) 0.0401(5) Uani 1 1 d . . .
C209 C 0.70454(18) 0.3057(2) 0.52502(16) 0.0432(5) Uani 1 1 d . . .
C210 C 0.65713(17) 0.1971(2) 0.50356(16) 0.0417(5) Uani 1 1 d . . .
C211 C 0.68978(17) 0.1302(2) 0.58189(16) 0.0404(5) Uani 1 1 d . . .
C212 C 0.6533(2) 0.0153(3) 0.5923(2) 0.0573(7) Uani 1 1 d . . .
H21D H 0.6058 0.0260 0.6117 0.086 Uiso 1 1 calc R . .
H21E H 0.7034 -0.0296 0.6344 0.086 Uiso 1 1 calc R . .
H21F H 0.6274 -0.0245 0.5376 0.086 Uiso 1 1 calc R . .
C213 C 0.5798(2) 0.1645(3) 0.4170(2) 0.0587(8) Uani 1 1 d . . .
H21G H 0.5227 0.1999 0.4105 0.088 Uiso 1 1 calc R . .
H21H H 0.5724 0.0821 0.4137 0.088 Uiso 1 1 calc R . .
H21I H 0.5948 0.1906 0.3715 0.088 Uiso 1 1 calc R . .
C215 C 0.8271(2) 0.4057(2) 0.66439(19) 0.0533(7) Uani 1 1 d . . .
H21J H 0.7900 0.4567 0.6806 0.080 Uiso 1 1 calc R . .
H21K H 0.8500 0.4465 0.6289 0.080 Uiso 1 1 calc R . .
H21L H 0.8788 0.3778 0.7157 0.080 Uiso 1 1 calc R . .
P10 P 0.49988(7) -0.22326(10) 0.30447(8) 0.0799(3) Uani 1 1 d DU . .
F11 F 0.4332(2) -0.2571(3) 0.3510(2) 0.0984(12) Uani 0.786(5) 1 d PU A 1
F12 F 0.5660(3) -0.2020(6) 0.2622(3) 0.1455(19) Uani 0.786(5) 1 d PU A 1
F13 F 0.4472(3) -0.3202(4) 0.2377(3) 0.1137(16) Uani 0.786(5) 1 d PU A 1
F14 F 0.5545(3) -0.1368(5) 0.3806(4) 0.163(2) Uani 0.786(5) 1 d PU A 1
F15 F 0.4303(3) -0.1283(5) 0.2562(5) 0.165(3) Uani 0.786(5) 1 d PU A 1
F16 F 0.5700(2) -0.3221(4) 0.3654(3) 0.1167(15) Uani 0.786(5) 1 d PU A 1
F11A F 0.4188(10) -0.1456(13) 0.2922(10) 0.105(5) Uiso 0.214(5) 1 d PD A 2
F12A F 0.5790(13) -0.2763(19) 0.2802(14) 0.162(9) Uiso 0.214(5) 1 d PD A 2
F13A F 0.4376(19) -0.324(2) 0.2625(18) 0.212(17) Uiso 0.214(5) 1 d PD A 2
F14A F 0.5634(13) -0.1006(15) 0.3122(14) 0.155(7) Uiso 0.214(5) 1 d PD A 2
F15A F 0.4613(13) -0.1654(13) 0.1991(9) 0.135(6) Uiso 0.214(5) 1 d PD A 2
F16A F 0.5588(11) -0.2283(19) 0.3924(9) 0.132(6) Uiso 0.214(5) 1 d PD A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N112 2.102(2) . ?
Rh1 N101 2.127(2) . ?
Rh1 C210 2.155(2) . ?
Rh1 C207 2.155(2) . ?
Rh1 C211 2.167(2) . ?
Rh1 C208 2.184(2) . ?
Rh1 C209 2.186(2) . ?
Rh1 Cl1 2.3773(7) . ?
C214 C209 1.500(4) . ?
C214 H21A 0.9600 . ?
C214 H21B 0.9600 . ?
C214 H21C 0.9600 . ?
N101 C102 1.344(4) . ?
N101 C106 1.351(3) . ?
C102 C103 1.388(4) . ?
C102 H102 0.9300 . ?
C103 C104 1.373(5) . ?
C103 H103 0.9300 . ?
C104 C105 1.380(4) . ?
C104 C114 1.509(4) . ?
C105 C106 1.386(3) . ?
C105 H105 0.9300 . ?
C106 C107 1.463(4) . ?
C107 N112 1.350(3) . ?
C107 C108 1.390(4) . ?
C108 C109 1.387(4) . ?
C108 H108 0.9300 . ?
C109 C110 1.374(5) . ?
C109 C113 1.512(4) . ?
C110 C111 1.378(4) . ?
C110 H110 0.9300 . ?
C111 N112 1.339(3) . ?
C111 H111 0.9300 . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C201 C202 1.382(4) . ?
C201 C206 1.383(4) . ?
C201 H201 0.9300 . ?
C202 C203 1.375(5) . ?
C202 H202 0.9300 . ?
C203 C204 1.373(5) . ?
C203 H203 0.9300 . ?
C204 C205 1.382(4) . ?
C204 H204 0.9300 . ?
C205 C206 1.394(4) . ?
C205 H205 0.9300 . ?
C206 C207 1.482(3) . ?
C207 C211 1.435(3) . ?
C207 C208 1.446(3) . ?
C208 C209 1.419(3) . ?
C208 C215 1.498(4) . ?
C209 C210 1.431(4) . ?
C210 C211 1.435(4) . ?
C210 C213 1.503(4) . ?
C211 C212 1.495(4) . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
C215 H21J 0.9600 . ?
C215 H21K 0.9600 . ?
C215 H21L 0.9600 . ?
P10 F16A 1.384(13) . ?
P10 F13A 1.495(16) . ?
P10 F11A 1.512(13) . ?
P10 F15 1.523(4) . ?
P10 F12 1.539(4) . ?
P10 F13 1.560(3) . ?
P10 F14 1.571(4) . ?
P10 F12A 1.614(15) . ?
P10 F16 1.621(4) . ?
P10 F11 1.633(3) . ?
P10 F14A 1.716(14) . ?
P10 F15A 1.764(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N112 Rh1 N101 76.40(8) . . ?
N112 Rh1 C210 111.23(9) . . ?
N101 Rh1 C210 167.85(9) . . ?
N112 Rh1 C207 118.10(9) . . ?
N101 Rh1 C207 103.02(9) . . ?
C210 Rh1 C207 65.22(9) . . ?
N112 Rh1 C211 97.49(9) . . ?
N101 Rh1 C211 132.96(9) . . ?
C210 Rh1 C211 38.79(10) . . ?
C207 Rh1 C211 38.78(9) . . ?
N112 Rh1 C208 156.99(9) . . ?
N101 Rh1 C208 104.50(9) . . ?
C210 Rh1 C208 64.66(9) . . ?
C207 Rh1 C208 38.92(9) . . ?
C211 Rh1 C208 64.65(9) . . ?
N112 Rh1 C209 148.43(9) . . ?
N101 Rh1 C209 135.09(9) . . ?
C210 Rh1 C209 38.49(10) . . ?
C207 Rh1 C209 64.34(9) . . ?
C211 Rh1 C209 64.15(10) . . ?
C208 Rh1 C209 37.89(9) . . ?
N112 Rh1 Cl1 86.40(6) . . ?
N101 Rh1 Cl1 88.00(6) . . ?
C210 Rh1 Cl1 101.65(7) . . ?
C207 Rh1 Cl1 154.73(7) . . ?
C211 Rh1 Cl1 138.73(7) . . ?
C208 Rh1 Cl1 116.56(7) . . ?
C209 Rh1 Cl1 91.74(7) . . ?
C209 C214 H21A 109.5 . . ?
C209 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C209 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C102 N101 C106 117.5(2) . . ?
C102 N101 Rh1 126.54(19) . . ?
C106 N101 Rh1 115.98(16) . . ?
N101 C102 C103 122.4(3) . . ?
N101 C102 H102 118.8 . . ?
C103 C102 H102 118.8 . . ?
C104 C103 C102 120.4(3) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 117.2(3) . . ?
C103 C104 C114 122.7(3) . . ?
C105 C104 C114 120.1(3) . . ?
C104 C105 C106 120.5(3) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
N101 C106 C105 122.1(2) . . ?
N101 C106 C107 115.4(2) . . ?
C105 C106 C107 122.5(2) . . ?
N112 C107 C108 121.6(2) . . ?
N112 C107 C106 115.1(2) . . ?
C108 C107 C106 123.3(2) . . ?
C109 C108 C107 120.0(3) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C110 C109 C108 117.5(3) . . ?
C110 C109 C113 122.4(3) . . ?
C108 C109 C113 120.1(3) . . ?
C109 C110 C111 120.1(3) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
N112 C111 C110 122.7(3) . . ?
N112 C111 H111 118.7 . . ?
C110 C111 H111 118.7 . . ?
C111 N112 C107 118.0(2) . . ?
C111 N112 Rh1 124.93(19) . . ?
C107 N112 Rh1 117.02(17) . . ?
C109 C113 H11A 109.5 . . ?
C109 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C109 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C104 C114 H11D 109.5 . . ?
C104 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C104 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C202 C201 C206 120.5(3) . . ?
C202 C201 H201 119.8 . . ?
C206 C201 H201 119.8 . . ?
C203 C202 C201 120.4(3) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 119.6(3) . . ?
C204 C203 H203 120.2 . . ?
C202 C203 H203 120.2 . . ?
C203 C204 C205 120.7(3) . . ?
C203 C204 H204 119.6 . . ?
C205 C204 H204 119.6 . . ?
C204 C205 C206 119.9(3) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C201 C206 C205 118.9(2) . . ?
C201 C206 C207 122.6(2) . . ?
C205 C206 C207 118.5(2) . . ?
C211 C207 C208 107.7(2) . . ?
C211 C207 C206 126.2(2) . . ?
C208 C207 C206 125.7(2) . . ?
C211 C207 Rh1 71.04(13) . . ?
C208 C207 Rh1 71.64(13) . . ?
C206 C207 Rh1 127.94(17) . . ?
C209 C208 C207 107.6(2) . . ?
C209 C208 C215 126.2(2) . . ?
C207 C208 C215 126.0(2) . . ?
C209 C208 Rh1 71.10(14) . . ?
C207 C208 Rh1 69.44(13) . . ?
C215 C208 Rh1 129.17(18) . . ?
C208 C209 C210 109.1(2) . . ?
C208 C209 C214 125.5(3) . . ?
C210 C209 C214 125.4(2) . . ?
C208 C209 Rh1 71.01(14) . . ?
C210 C209 Rh1 69.59(14) . . ?
C214 C209 Rh1 125.95(19) . . ?
C209 C210 C211 107.5(2) . . ?
C209 C210 C213 125.9(2) . . ?
C211 C210 C213 126.2(3) . . ?
C209 C210 Rh1 71.92(14) . . ?
C211 C210 Rh1 71.04(14) . . ?
C213 C210 Rh1 127.48(19) . . ?
C207 C211 C210 108.0(2) . . ?
C207 C211 C212 125.5(2) . . ?
C210 C211 C212 126.3(2) . . ?
C207 C211 Rh1 70.18(13) . . ?
C210 C211 Rh1 70.16(14) . . ?
C212 C211 Rh1 127.76(19) . . ?
C211 C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C210 C213 H21G 109.5 . . ?
C210 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C210 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C208 C215 H21J 109.5 . . ?
C208 C215 H21K 109.5 . . ?
H21J C215 H21K 109.5 . . ?
C208 C215 H21L 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
F16A P10 F13A 118.8(14) . . ?
F16A P10 F11A 107.9(10) . . ?
F13A P10 F11A 92.9(12) . . ?
F16A P10 F15 127.3(10) . . ?
F13A P10 F15 97.5(12) . . ?
F11A P10 F15 28.3(6) . . ?
F16A P10 F12 104.0(7) . . ?
F13A P10 F12 110.2(11) . . ?
F11A P10 F12 124.1(7) . . ?
F15 P10 F12 96.7(3) . . ?
F16A P10 F13 131.2(9) . . ?
F13A P10 F13 19.1(11) . . ?
F11A P10 F13 100.0(7) . . ?
F15 P10 F13 95.3(3) . . ?
F12 P10 F13 91.7(3) . . ?
F16A P10 F14 42.1(8) . . ?
F13A P10 F14 155.0(11) . . ?
F11A P10 F14 82.2(6) . . ?
F15 P10 F14 89.8(4) . . ?
F12 P10 F14 92.5(3) . . ?
F13 P10 F14 173.0(4) . . ?
F16A P10 F12A 91.8(10) . . ?
F13A P10 F12A 90.5(13) . . ?
F11A P10 F12A 155.3(10) . . ?
F15 P10 F12A 127.0(9) . . ?
F12 P10 F12A 33.3(7) . . ?
F13 P10 F12A 76.6(8) . . ?
F14 P10 F12A 104.2(8) . . ?
F16A P10 F16 47.4(8) . . ?
F13A P10 F16 83.3(12) . . ?
F11A P10 F16 144.7(7) . . ?
F15 P10 F16 172.9(3) . . ?
F12 P10 F16 89.6(3) . . ?
F13 P10 F16 87.8(3) . . ?
F14 P10 F16 86.7(3) . . ?
F12A P10 F16 60.0(8) . . ?
F16A P10 F11 74.6(7) . . ?
F13A P10 F11 67.1(11) . . ?
F11A P10 F11 60.7(6) . . ?
F15 P10 F11 87.9(3) . . ?
F12 P10 F11 175.1(3) . . ?
F13 P10 F11 85.9(2) . . ?
F14 P10 F11 89.4(3) . . ?
F12A P10 F11 141.8(9) . . ?
F16 P10 F11 86.0(2) . . ?
F16A P10 F14A 81.7(9) . . ?
F13A P10 F14A 158.0(13) . . ?
F11A P10 F14A 87.6(9) . . ?
F15 P10 F14A 73.1(7) . . ?
F12 P10 F14A 53.1(7) . . ?
F13 P10 F14A 139.7(7) . . ?
F14 P10 F14A 46.8(6) . . ?
F12A P10 F14A 80.3(9) . . ?
F16 P10 F14A 108.6(7) . . ?
F11 P10 F14A 130.6(8) . . ?
F16A P10 F15A 153.6(10) . . ?
F13A P10 F15A 86.8(12) . . ?
F11A P10 F15A 74.8(8) . . ?
F15 P10 F15A 47.7(6) . . ?
F12 P10 F15A 57.4(7) . . ?
F13 P10 F15A 71.9(6) . . ?
F14 P10 F15A 115.1(6) . . ?
F12A P10 F15A 80.9(9) . . ?
F16 P10 F15A 139.4(6) . . ?
F11 P10 F15A 125.6(7) . . ?
F14A P10 F15A 72.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js17
_audit_block_doi                 10.5517/ccdc.csd.cc1jnp3z
_database_code_depnum_ccdc_archive 'CCDC 1420051'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2014-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H25 Cl N2 Rh, 2(F3 P0.5), C H4 O'
_chemical_formula_sum            'C28 H29 Cl F6 N2 O P Rh'
_chemical_formula_weight         692.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F6 P Rh'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.20707(8)
_cell_length_b                   10.08952(12)
_cell_length_c                   17.2032(3)
_cell_angle_alpha                82.3397(11)
_cell_angle_beta                 81.4575(11)
_cell_angle_gamma                84.0175(9)
_cell_volume                     1390.96(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41298
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.0630
_cell_measurement_theta_min      2.5200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86143
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.376
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -99.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega  -57.00   42.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -38.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  -99.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   77.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
  7 omega  -84.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  141.0000  -65.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega  -90.00  -33.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  149.0000 -168.2064 57

#__ type_ start__ end____ width___ exp.time_
 10 omega  -11.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579   57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  178.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579  178.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega  -77.00  -22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  129.0000  122.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega  -88.00  -32.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  147.0000 -151.9336 56

#__ type_ start__ end____ width___ exp.time_
 15 omega  -75.00  -19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  126.0000   34.1273 56

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega  -71.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -120.0000 162

#__ type_ start__ end____ width___ exp.time_
 18 omega  -71.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -180.0000 176

#__ type_ start__ end____ width___ exp.time_
 19 omega  -71.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -150.0000 176

#__ type_ start__ end____ width___ exp.time_
 20 omega -106.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954    0.0000 -180.0000 176

#__ type_ start__ end____ width___ exp.time_
 21 omega  -77.00  -22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  129.0000   17.4126 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0305874000
_diffrn_orient_matrix_UB_12      0.0686191000
_diffrn_orient_matrix_UB_13      -0.0029616000
_diffrn_orient_matrix_UB_21      0.0105589000
_diffrn_orient_matrix_UB_22      0.0028667000
_diffrn_orient_matrix_UB_23      -0.0418495000
_diffrn_orient_matrix_UB_31      -0.0815347000
_diffrn_orient_matrix_UB_32      -0.0187726000
_diffrn_orient_matrix_UB_33      0.0018636000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8447
_reflns_number_total             9499
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0294P)²+0.8061P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          
;
 The asymmetric unit contains the Rh complex, a solvent methanol 
and two PF6 counterion, each siting on inversion centres.
Disorder in P20 was modeled over three positions related by rotations about 
the F21-P20 bond. The disordered fluorides were given fixed partial occupancy 
based on their thermal parameters. Only the major disordered component (F22/F23) 
was refined aniostropically.
The hydrogen was located on O30 and was allowed to refine freely but given thermal 
parameters Uiso 1.5 times the Ueqiv of O30. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All F(H) groups
2. Others
 Fixed Sof: F22(0.55) F23(0.55) F23A(0.3) F22A(0.3) F22B(0.15) F23B(0.15)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C9(H9), C11(H11), C6(H6), C2(H2), C4(H4), C19(H19),
 C18(H18), C16(H16), C3(H3), C15(H15), C17(H17)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.34684(2) 0.71708(2) 0.24951(2) 0.01925(4) Uani 1 1 d . . . . .
Cl1 Cl 0.59191(5) 0.56451(4) 0.24013(2) 0.02959(8) Uani 1 1 d . . . . .
P10 P 1.0000 1.0000 0.5000 0.02285(10) Uani 1 2 d S T P . .
P20 P 1.0000 1.0000 0.0000 0.02683(12) Uani 1 2 d S T P . .
F12 F 0.82544(12) 0.95824(11) 0.54611(6) 0.0349(2) Uani 1 1 d . . . . .
F11 F 1.01249(15) 0.87481(11) 0.45033(7) 0.0380(2) Uani 1 1 d . . . . .
F13 F 1.09134(13) 0.90842(11) 0.56680(7) 0.0366(2) Uani 1 1 d . . . . .
F21 F 0.87889(18) 1.13316(14) 0.00256(9) 0.0584(4) Uani 1 1 d . . . . .
N12 N 0.25032(15) 0.57537(13) 0.34239(7) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.42872(15) 0.77777(13) 0.34860(8) 0.0219(2) Uani 1 1 d . . . . .
C8 C 0.24180(18) 0.50524(16) 0.48345(9) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.2888(2) 0.53100(18) 0.55696(10) 0.0290(3) Uani 1 1 d . . . . .
H7 H 0.2565 0.4740 0.6041 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1224(2) 0.37701(16) 0.40192(10) 0.0279(3) Uani 1 1 d . . . . .
H10 H 0.0664 0.3022 0.3956 0.034 Uiso 1 1 calc R . . . .
C9 C 0.15696(19) 0.39498(16) 0.47513(10) 0.0276(3) Uani 1 1 d . . . . .
H9 H 0.1238 0.3333 0.5200 0.033 Uiso 1 1 calc R . . . .
C11 C 0.17028(19) 0.46965(16) 0.33644(10) 0.0256(3) Uani 1 1 d . . . . .
H11 H 0.1448 0.4567 0.2860 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3780(2) 0.63483(18) 0.56003(10) 0.0289(3) Uani 1 1 d . . . . .
H6 H 0.4068 0.6499 0.6094 0.035 Uiso 1 1 calc R . . . .
O30 O 0.5523(2) 0.2343(2) 0.26574(13) 0.0607(5) Uani 1 1 d . . . . .
C5 C 0.43009(19) 0.72283(16) 0.49018(9) 0.0243(3) Uani 1 1 d . . . . .
C13 C 0.28666(17) 0.59256(14) 0.41486(9) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.5266(2) 0.87498(16) 0.34908(10) 0.0270(3) Uani 1 1 d . . . . .
H2 H 0.5593 0.9290 0.3008 0.032 Uiso 1 1 calc R . . . .
F22 F 0.9454(4) 0.9813(4) 0.09368(14) 0.0584(8) Uani 0.55 1 d . . . A 1
C24 C 0.3649(2) 0.88398(16) 0.15671(9) 0.0252(3) Uani 1 1 d . . . . .
C4 C 0.5342(2) 0.82550(17) 0.48833(11) 0.0295(3) Uani 1 1 d . . . . .
H4 H 0.5707 0.8429 0.5356 0.035 Uiso 1 1 calc R . . . .
F23 F 0.8420(3) 0.9269(3) -0.0122(3) 0.0614(10) Uani 0.55 1 d . . . A 1
C14 C 0.38212(17) 0.70197(15) 0.41806(9) 0.0205(3) Uani 1 1 d . . . . .
C21 C 0.20806(19) 0.70585(15) 0.15474(9) 0.0225(3) Uani 1 1 d . . . . .
C19 C -0.0095(2) 0.58309(18) 0.11712(10) 0.0305(3) Uani 1 1 d . . . . .
H19 H -0.0822 0.6626 0.1189 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1516(2) 0.58249(16) 0.13377(9) 0.0253(3) Uani 1 1 d . . . . .
C25 C 0.3585(2) 0.76472(16) 0.12126(9) 0.0247(3) Uani 1 1 d . . . . .
C18 C -0.0635(3) 0.4673(2) 0.09788(12) 0.0401(4) Uani 1 1 d . . . . .
H18 H -0.1736 0.4678 0.0868 0.048 Uiso 1 1 calc R . . . .
C22 C 0.11699(18) 0.79450(15) 0.20924(9) 0.0223(3) Uani 1 1 d . . . . .
C27 C 0.4968(2) 0.98002(18) 0.13414(12) 0.0355(4) Uani 1 1 d . . . . .
H27A H 0.4887 1.0410 0.1746 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.4819 1.0321 0.0830 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.6058 0.9296 0.1300 0.053 Uiso 1 1 calc GR . . . .
C29 C -0.04919(19) 0.77716(18) 0.25638(10) 0.0283(3) Uani 1 1 d . . . . .
H29A H -0.0683 0.6817 0.2652 0.042 Uiso 1 1 calc GR . . . .
H29B H -0.1347 0.8272 0.2274 0.042 Uiso 1 1 calc GR . . . .
H29C H -0.0536 0.8111 0.3075 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.2010(3) 0.34990(19) 0.11090(12) 0.0395(4) Uani 1 1 d . . . . .
H16 H 0.2731 0.2701 0.1086 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4862(2) 0.71466(19) 0.05786(10) 0.0342(4) Uani 1 1 d . . . . .
H26A H 0.5927 0.7478 0.0613 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.4526 0.7471 0.0059 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.4971 0.6163 0.0650 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.5827(2) 0.90026(17) 0.41794(11) 0.0305(3) Uani 1 1 d . . . . .
H3 H 0.6543 0.9692 0.4159 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2574(2) 0.46465(18) 0.13063(10) 0.0322(3) Uani 1 1 d . . . . .
H15 H 0.3675 0.4631 0.1419 0.039 Uiso 1 1 calc R . . . .
C23 C 0.21405(19) 0.90372(15) 0.20989(9) 0.0237(3) Uani 1 1 d . . . . .
C28 C 0.1648(2) 1.02145(17) 0.25503(11) 0.0309(3) Uani 1 1 d . . . . .
H28A H 0.0961 0.9932 0.3049 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.1019 1.0910 0.2235 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.2641 1.0574 0.2663 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.0414(3) 0.3511(2) 0.09474(12) 0.0430(5) Uani 1 1 d . . . . .
H17 H 0.0036 0.2723 0.0815 0.052 Uiso 1 1 calc R . . . .
C31 C 0.7239(3) 0.2000(3) 0.24852(18) 0.0595(7) Uani 1 1 d . . . . .
H31A H 0.7497 0.1770 0.1942 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.7568 0.1227 0.2855 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.7843 0.2763 0.2539 0.089 Uiso 1 1 calc GR . . . .
F23A F 0.8710(7) 0.9380(5) -0.0413(3) 0.0289(10) Uiso 0.3 1 d . . . A 2
F22A F 0.9258(7) 0.9293(6) 0.0830(4) 0.0422(12) Uiso 0.3 1 d . . . A 2
F22B F 0.9024(13) 0.8891(11) 0.0596(7) 0.054(2) Uiso 0.15 1 d . . . A 3
F23B F 1.0791(12) 1.0434(9) 0.0721(6) 0.044(2) Uiso 0.15 1 d . . . B 3
H30 H 0.541(4) 0.322(3) 0.2525(18) 0.066 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.4011(4) . ?
Rh1 N12 2.1156(12) . ?
Rh1 N1 2.1064(13) . ?
Rh1 C24 2.1614(15) . ?
Rh1 C21 2.1439(14) . ?
Rh1 C25 2.1846(15) . ?
Rh1 C22 2.1413(14) . ?
Rh1 C23 2.1562(15) . ?
P10 F12 1.5994(10) . ?
P10 F12 1.5995(10) 2_776 ?
P10 F11 1.6034(10) . ?
P10 F11 1.6034(10) 2_776 ?
P10 F13 1.6015(10) . ?
P10 F13 1.6015(10) 2_776 ?
P20 F21 1.5872(12) 2_775 ?
P20 F21 1.5872(12) . ?
P20 F22 1.599(2) 2_775 ?
P20 F22 1.599(2) . ?
P20 F23 1.609(3) . ?
P20 F23 1.609(3) 2_775 ?
P20 F23A 1.581(5) 2_775 ?
P20 F23A 1.581(5) . ?
P20 F22A 1.575(6) . ?
P20 F22A 1.575(6) 2_775 ?
P20 F22B 1.607(10) . ?
P20 F22B 1.607(10) 2_775 ?
N12 C11 1.3323(19) . ?
N12 C13 1.3608(19) . ?
N1 C2 1.332(2) . ?
N1 C14 1.3567(19) . ?
C8 C7 1.438(2) . ?
C8 C9 1.406(2) . ?
C8 C13 1.402(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.350(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(2) . ?
C10 C11 1.400(2) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.434(2) . ?
O30 C31 1.412(3) . ?
O30 H30 0.89(3) . ?
C5 C4 1.404(2) . ?
C5 C14 1.404(2) . ?
C13 C14 1.430(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C24 C25 1.429(2) . ?
C24 C27 1.502(2) . ?
C24 C23 1.439(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.367(3) . ?
C21 C20 1.478(2) . ?
C21 C25 1.435(2) . ?
C21 C22 1.454(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C18 1.388(3) . ?
C20 C15 1.400(2) . ?
C25 C26 1.497(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C22 C29 1.494(2) . ?
C22 C23 1.427(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C16 C17 1.377(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C23 C28 1.493(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Rh1 Cl1 85.75(4) . . ?
N12 Rh1 C24 162.10(6) . . ?
N12 Rh1 C21 104.74(5) . . ?
N12 Rh1 C25 139.93(6) . . ?
N12 Rh1 C22 97.37(5) . . ?
N12 Rh1 C23 124.12(5) . . ?
N1 Rh1 Cl1 86.77(4) . . ?
N1 Rh1 N12 77.96(5) . . ?
N1 Rh1 C24 107.02(6) . . ?
N1 Rh1 C21 162.41(5) . . ?
N1 Rh1 C25 142.08(6) . . ?
N1 Rh1 C22 123.08(5) . . ?
N1 Rh1 C23 98.24(5) . . ?
C24 Rh1 Cl1 111.43(4) . . ?
C24 Rh1 C25 38.38(6) . . ?
C21 Rh1 Cl1 110.67(4) . . ?
C21 Rh1 C24 65.33(6) . . ?
C21 Rh1 C25 38.70(6) . . ?
C21 Rh1 C23 65.61(6) . . ?
C25 Rh1 Cl1 93.56(4) . . ?
C22 Rh1 Cl1 150.04(4) . . ?
C22 Rh1 C24 65.31(6) . . ?
C22 Rh1 C21 39.67(6) . . ?
C22 Rh1 C25 65.07(6) . . ?
C22 Rh1 C23 38.80(6) . . ?
C23 Rh1 Cl1 150.12(4) . . ?
C23 Rh1 C24 38.93(6) . . ?
C23 Rh1 C25 64.61(6) . . ?
F12 P10 F12 180.0 . 2_776 ?
F12 P10 F11 90.00(6) 2_776 2_776 ?
F12 P10 F11 90.00(6) . 2_776 ?
F12 P10 F11 90.00(6) . . ?
F12 P10 F11 90.00(6) 2_776 . ?
F12 P10 F13 90.30(6) . 2_776 ?
F12 P10 F13 90.30(6) 2_776 . ?
F12 P10 F13 89.70(6) 2_776 2_776 ?
F12 P10 F13 89.70(6) . . ?
F11 P10 F11 180.0 2_776 . ?
F13 P10 F11 90.28(6) 2_776 2_776 ?
F13 P10 F11 90.28(6) . . ?
F13 P10 F11 89.72(6) . 2_776 ?
F13 P10 F11 89.72(6) 2_776 . ?
F13 P10 F13 180.0 . 2_776 ?
F21 P20 F21 180.00(9) 2_775 . ?
F21 P20 F22 96.03(12) . 2_775 ?
F21 P20 F22 83.97(12) 2_775 2_775 ?
F21 P20 F22 96.03(12) 2_775 . ?
F21 P20 F22 83.97(12) . . ?
F21 P20 F23 86.32(13) . . ?
F21 P20 F23 93.68(13) . 2_775 ?
F21 P20 F23 93.68(13) 2_775 . ?
F21 P20 F23 86.32(13) 2_775 2_775 ?
F21 P20 F22B 75.5(4) 2_775 . ?
F21 P20 F22B 104.5(4) 2_775 2_775 ?
F21 P20 F22B 75.5(4) . 2_775 ?
F21 P20 F22B 104.5(4) . . ?
F22 P20 F22 180.0 . 2_775 ?
F22 P20 F23 89.8(2) . 2_775 ?
F22 P20 F23 90.2(2) . . ?
F22 P20 F23 89.8(2) 2_775 . ?
F22 P20 F23 90.2(2) 2_775 2_775 ?
F23 P20 F23 180.0 . 2_775 ?
F23A P20 F21 91.46(19) 2_775 . ?
F23A P20 F21 91.46(19) . 2_775 ?
F23A P20 F21 88.54(19) 2_775 2_775 ?
F23A P20 F21 88.54(19) . . ?
F23A P20 F23A 180.0 2_775 . ?
F22A P20 F21 96.1(2) . . ?
F22A P20 F21 83.9(2) . 2_775 ?
F22A P20 F21 96.1(2) 2_775 2_775 ?
F22A P20 F21 83.9(2) 2_775 . ?
F22A P20 F23A 90.4(3) . . ?
F22A P20 F23A 89.6(3) . 2_775 ?
F22A P20 F23A 90.4(3) 2_775 2_775 ?
F22A P20 F23A 89.6(3) 2_775 . ?
F22A P20 F22A 180.0 . 2_775 ?
F22B P20 F22B 180.0 . 2_775 ?
C11 N12 Rh1 127.51(11) . . ?
C11 N12 C13 118.29(13) . . ?
C13 N12 Rh1 114.03(10) . . ?
C2 N1 Rh1 127.34(11) . . ?
C2 N1 C14 118.15(14) . . ?
C14 N1 Rh1 114.39(10) . . ?
C9 C8 C7 124.10(14) . . ?
C13 C8 C7 118.65(15) . . ?
C13 C8 C9 117.22(15) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.08(15) . . ?
C6 C7 H7 119.5 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.59(15) . . ?
C11 C10 H10 120.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.61(14) . . ?
C10 C9 H9 120.2 . . ?
N12 C11 C10 122.26(15) . . ?
N12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.27(15) . . ?
C5 C6 H6 119.4 . . ?
C31 O30 H30 104.0(19) . . ?
C4 C5 C6 123.93(15) . . ?
C14 C5 C6 118.74(15) . . ?
C14 C5 C4 117.24(15) . . ?
N12 C13 C8 123.01(14) . . ?
N12 C13 C14 116.70(13) . . ?
C8 C13 C14 120.21(14) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.36(16) . . ?
C3 C2 H2 118.8 . . ?
C25 C24 Rh1 71.69(8) . . ?
C25 C24 C27 125.28(15) . . ?
C25 C24 C23 108.02(14) . . ?
C27 C24 Rh1 129.37(12) . . ?
C23 C24 Rh1 70.34(8) . . ?
C23 C24 C27 126.28(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.44(15) . . ?
C3 C4 H4 120.3 . . ?
N1 C14 C5 123.02(14) . . ?
N1 C14 C13 116.92(13) . . ?
C5 C14 C13 119.99(14) . . ?
C20 C21 Rh1 125.94(10) . . ?
C25 C21 Rh1 72.18(9) . . ?
C25 C21 C20 126.19(14) . . ?
C25 C21 C22 107.32(13) . . ?
C22 C21 Rh1 70.07(8) . . ?
C22 C21 C20 126.39(14) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.87(17) . . ?
C19 C20 C21 119.62(15) . . ?
C19 C20 C15 119.37(16) . . ?
C15 C20 C21 121.00(15) . . ?
C24 C25 Rh1 69.93(9) . . ?
C24 C25 C21 108.49(14) . . ?
C24 C25 C26 124.72(15) . . ?
C21 C25 Rh1 69.11(8) . . ?
C21 C25 C26 126.75(15) . . ?
C26 C25 Rh1 128.38(12) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.57(19) . . ?
C17 C18 H18 119.7 . . ?
C21 C22 Rh1 70.26(8) . . ?
C21 C22 C29 126.91(14) . . ?
C29 C22 Rh1 124.49(11) . . ?
C23 C22 Rh1 71.16(8) . . ?
C23 C22 C21 107.90(13) . . ?
C23 C22 C29 125.19(14) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.47(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(15) . . ?
C4 C3 H3 120.1 . . ?
C20 C15 H15 120.1 . . ?
C16 C15 C20 119.83(18) . . ?
C16 C15 H15 120.1 . . ?
C24 C23 Rh1 70.73(8) . . ?
C24 C23 C28 125.69(14) . . ?
C22 C23 Rh1 70.04(8) . . ?
C22 C23 C24 108.20(14) . . ?
C22 C23 C28 126.06(14) . . ?
C28 C23 Rh1 126.96(11) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.88(18) . . ?
C16 C17 H17 120.1 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O30 H30 Cl1 0.89(3) 2.50(3) 3.345(2) 161(3) .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N12 C11 C10 175.26(12) . . . . ?
Rh1 N12 C13 C8 -176.55(11) . . . . ?
Rh1 N12 C13 C14 0.31(16) . . . . ?
Rh1 N1 C2 C3 -175.28(12) . . . . ?
Rh1 N1 C14 C5 177.30(11) . . . . ?
Rh1 N1 C14 C13 0.46(16) . . . . ?
Rh1 C24 C25 C21 58.51(10) . . . . ?
Rh1 C24 C25 C26 -123.44(16) . . . . ?
Rh1 C24 C23 C22 -60.29(10) . . . . ?
Rh1 C24 C23 C28 122.22(15) . . . . ?
Rh1 C21 C20 C19 135.24(14) . . . . ?
Rh1 C21 C20 C15 -44.5(2) . . . . ?
Rh1 C21 C25 C24 -59.01(11) . . . . ?
Rh1 C21 C25 C26 122.99(16) . . . . ?
Rh1 C21 C22 C29 -118.88(15) . . . . ?
Rh1 C21 C22 C23 61.55(10) . . . . ?
Rh1 C22 C23 C24 60.73(10) . . . . ?
Rh1 C22 C23 C28 -121.79(15) . . . . ?
N12 C13 C14 N1 -0.52(19) . . . . ?
N12 C13 C14 C5 -177.46(13) . . . . ?
N1 C2 C3 C4 -1.4(3) . . . . ?
C8 C7 C6 C5 -0.4(2) . . . . ?
C8 C13 C14 N1 176.44(13) . . . . ?
C8 C13 C14 C5 -0.5(2) . . . . ?
C7 C8 C9 C10 -177.93(15) . . . . ?
C7 C8 C13 N12 178.89(13) . . . . ?
C7 C8 C13 C14 2.1(2) . . . . ?
C7 C6 C5 C4 -174.55(16) . . . . ?
C7 C6 C5 C14 2.0(2) . . . . ?
C9 C8 C7 C6 176.38(15) . . . . ?
C9 C8 C13 N12 0.7(2) . . . . ?
C9 C8 C13 C14 -176.10(13) . . . . ?
C9 C10 C11 N12 0.6(2) . . . . ?
C11 N12 C13 C8 -0.9(2) . . . . ?
C11 N12 C13 C14 175.98(13) . . . . ?
C11 C10 C9 C8 -0.8(2) . . . . ?
C6 C5 C4 C3 177.13(15) . . . . ?
C6 C5 C14 N1 -178.31(14) . . . . ?
C6 C5 C14 C13 -1.6(2) . . . . ?
C5 C4 C3 C2 0.8(2) . . . . ?
C13 N12 C11 C10 0.2(2) . . . . ?
C13 C8 C7 C6 -1.7(2) . . . . ?
C13 C8 C9 C10 0.2(2) . . . . ?
C2 N1 C14 C5 1.1(2) . . . . ?
C2 N1 C14 C13 -175.79(13) . . . . ?
C4 C5 C14 N1 -1.5(2) . . . . ?
C4 C5 C14 C13 175.24(14) . . . . ?
C14 N1 C2 C3 0.4(2) . . . . ?
C14 C5 C4 C3 0.5(2) . . . . ?
C21 C20 C15 C16 179.86(16) . . . . ?
C21 C22 C23 Rh1 -60.97(10) . . . . ?
C21 C22 C23 C24 -0.25(16) . . . . ?
C21 C22 C23 C28 177.23(14) . . . . ?
C19 C20 C15 C16 0.1(3) . . . . ?
C19 C18 C17 C16 0.1(3) . . . . ?
C20 C21 C25 Rh1 -121.92(15) . . . . ?
C20 C21 C25 C24 179.07(14) . . . . ?
C20 C21 C25 C26 1.1(2) . . . . ?
C20 C21 C22 Rh1 120.55(15) . . . . ?
C20 C21 C22 C29 1.7(2) . . . . ?
C20 C21 C22 C23 -177.90(14) . . . . ?
C20 C19 C18 C17 -0.3(3) . . . . ?
C25 C24 C23 Rh1 62.16(10) . . . . ?
C25 C24 C23 C22 1.87(17) . . . . ?
C25 C24 C23 C28 -175.62(14) . . . . ?
C25 C21 C20 C19 -131.19(17) . . . . ?
C25 C21 C20 C15 49.0(2) . . . . ?
C25 C21 C22 Rh1 -63.00(10) . . . . ?
C25 C21 C22 C29 178.12(14) . . . . ?
C25 C21 C22 C23 -1.45(16) . . . . ?
C18 C19 C20 C21 -179.59(16) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
C22 C21 C20 C19 44.6(2) . . . . ?
C22 C21 C20 C15 -135.19(17) . . . . ?
C22 C21 C25 Rh1 61.63(10) . . . . ?
C22 C21 C25 C24 2.62(16) . . . . ?
C22 C21 C25 C26 -175.38(15) . . . . ?
C27 C24 C25 Rh1 125.75(16) . . . . ?
C27 C24 C25 C21 -175.74(15) . . . . ?
C27 C24 C25 C26 2.3(3) . . . . ?
C27 C24 C23 Rh1 -124.98(17) . . . . ?
C27 C24 C23 C22 174.73(15) . . . . ?
C27 C24 C23 C28 -2.8(3) . . . . ?
C29 C22 C23 Rh1 119.44(15) . . . . ?
C29 C22 C23 C24 -179.83(14) . . . . ?
C29 C22 C23 C28 -2.4(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C23 C24 C25 Rh1 -61.29(10) . . . . ?
C23 C24 C25 C21 -2.79(17) . . . . ?
C23 C24 C25 C26 175.26(15) . . . . ?
C17 C16 C15 C20 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js8
_audit_block_doi                 10.5517/ccdc.csd.cc1jnnzt
_database_code_depnum_ccdc_archive 'CCDC 1420047'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Cl N2 Rh, F6 P'
_chemical_formula_sum            'C20 H23 Cl F6 N2 P Rh'
_chemical_formula_weight         574.73

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pmn2(1)
_symmetry_space_group_name_Hall  'P 2ac -2'

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

_cell_length_a                   12.9507(9)
_cell_length_b                   8.3100(7)
_cell_length_c                   10.5094(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1131.03(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4042
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      30.09

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
The crystal was mounted on a glass fibre using silica grease and the 
data recorded at room temperature. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of four sets of exposures with 
different φ angles for the crystal; each 8 s exposure covered 
1.0° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached. 

The metal sits on the mirror plane which biects the 
bipy and Cp* ligand.
The PF6 sits on the mirror plane and was modelled as disordered about 
P10 with F11 and F12 of one component and F11A and F12A of the minor 
component lying on the mirror plane.
The occupancy refined to a ratio of 65:35. SIMU restraints were 
used to give the fluorines similar thermal parameters..

The Flack parameter refined to 0.06(5)
The Hooft y parameter refined to 0.04(3) (Olex)
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            5948
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         30.13
_reflns_number_total             2381
_reflns_number_gt                2262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 739 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     182
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 1.0000 0.74006(3) 0.83616(9) 0.03719(11) Uani 1 2 d S . .
Cl1 Cl 1.0000 1.01965(15) 0.77999(14) 0.0588(3) Uani 1 2 d S . .
N101 N 0.8992(2) 0.8028(4) 0.9852(3) 0.0435(6) Uani 1 1 d . . .
C102 C 0.7960(3) 0.8013(5) 0.9767(4) 0.0551(9) Uani 1 1 d . . .
H102 H 0.7655 0.7669 0.9013 0.066 Uiso 1 1 calc R . .
C103 C 0.7334(3) 0.8492(6) 1.0762(5) 0.0660(11) Uani 1 1 d . . .
H103 H 0.6618 0.8460 1.0684 0.079 Uiso 1 1 calc R . .
C104 C 0.7789(4) 0.9017(5) 1.1870(4) 0.0679(11) Uani 1 1 d . . .
H104 H 0.7385 0.9353 1.2552 0.081 Uiso 1 1 calc R . .
C105 C 0.8834(3) 0.9039(5) 1.1957(4) 0.0599(10) Uani 1 1 d . . .
H105 H 0.9149 0.9389 1.2702 0.072 Uiso 1 1 calc R . .
C106 C 0.9436(3) 0.8540(4) 1.0932(3) 0.0457(7) Uani 1 1 d . . .
C201 C 1.0000 0.6667(7) 0.6388(5) 0.0569(13) Uani 1 2 d S . .
C202 C 0.9116(3) 0.6033(5) 0.7004(4) 0.0560(10) Uani 1 1 d . . .
C203 C 0.9447(2) 0.5001(4) 0.8000(4) 0.0501(9) Uani 1 1 d . . .
C204 C 0.8787(4) 0.4027(5) 0.8878(5) 0.0774(13) Uani 1 1 d . . .
H20A H 0.8647 0.2999 0.8499 0.116 Uiso 1 1 calc R . .
H20B H 0.8149 0.4582 0.9029 0.116 Uiso 1 1 calc R . .
H20C H 0.9143 0.3874 0.9671 0.116 Uiso 1 1 calc R . .
C205 C 0.8023(4) 0.6261(8) 0.6572(6) 0.099(2) Uani 1 1 d . . .
H20D H 0.7862 0.5480 0.5929 0.148 Uiso 1 1 calc R . .
H20E H 0.7943 0.7324 0.6228 0.148 Uiso 1 1 calc R . .
H20F H 0.7565 0.6125 0.7282 0.148 Uiso 1 1 calc R . .
C206 C 1.0000 0.7785(11) 0.5269(8) 0.111(4) Uani 1 2 d S . .
H20G H 1.0000 0.7169 0.4496 0.167 Uiso 1 2 calc SR . .
H20H H 1.0605 0.8451 0.5297 0.167 Uiso 0.50 1 calc PR . .
H20I H 0.9395 0.8451 0.5297 0.167 Uiso 0.50 1 calc PR . .
P10 P 1.0000 0.3551(2) 0.3245(2) 0.0664(4) Uani 1 2 d S . .
F11 F 1.0000 0.1841(14) 0.3962(11) 0.123(3) Uani 0.648(8) 2 d SPU A 1
F12 F 1.0000 0.5004(13) 0.2349(11) 0.152(4) Uani 0.648(8) 2 d SPU A 1
F13 F 0.9169(8) 0.2687(9) 0.2373(12) 0.136(4) Uani 0.648(8) 1 d PU A 1
F14 F 1.0857(6) 0.4251(10) 0.4072(9) 0.128(3) Uani 0.648(8) 1 d PU A 1
F11A F 1.0000 0.347(4) 0.189(2) 0.160(6) Uani 0.352(8) 2 d SPU A 2
F12A F 1.0000 0.368(3) 0.4795(17) 0.143(6) Uani 0.352(8) 2 d SPU A 2
F13A F 1.0805(9) 0.5018(15) 0.3341(19) 0.118(4) Uani 0.352(8) 1 d PU A 2
F14A F 1.0841(10) 0.2310(12) 0.350(3) 0.106(5) Uani 0.352(8) 1 d PU A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N101 2.105(3) 4_755 ?
Rh1 N101 2.105(3) . ?
Rh1 C203 2.153(3) . ?
Rh1 C203 2.153(3) 4_755 ?
Rh1 C202 2.154(3) . ?
Rh1 C202 2.154(3) 4_755 ?
Rh1 C201 2.162(5) . ?
Rh1 Cl1 2.3972(14) . ?
N101 C102 1.340(5) . ?
N101 C106 1.342(4) . ?
C102 C103 1.382(6) . ?
C102 H102 0.9300 . ?
C103 C104 1.376(6) . ?
C103 H103 0.9300 . ?
C104 C105 1.357(6) . ?
C104 H104 0.9300 . ?
C105 C106 1.392(5) . ?
C105 H105 0.9300 . ?
C106 C106 1.461(7) 4_755 ?
C201 C202 1.417(5) . ?
C201 C202 1.417(5) 4_755 ?
C201 C206 1.498(10) . ?
C202 C203 1.419(6) . ?
C202 C205 1.499(5) . ?
C203 C203 1.433(6) 4_755 ?
C203 C204 1.496(5) . ?
C204 H20A 0.9600 . ?
C204 H20B 0.9600 . ?
C204 H20C 0.9600 . ?
C205 H20D 0.9600 . ?
C205 H20E 0.9600 . ?
C205 H20F 0.9600 . ?
C206 H20G 0.9600 . ?
C206 H20H 0.9600 . ?
C206 H20I 0.9600 . ?
P10 F11A 1.43(2) . ?
P10 F14A 1.523(10) . ?
P10 F14A 1.523(10) 4_755 ?
P10 F14 1.526(6) . ?
P10 F14 1.526(6) 4_755 ?
P10 F12 1.531(10) . ?
P10 F13 1.585(7) . ?
P10 F13 1.585(7) 4_755 ?
P10 F13A 1.607(10) . ?
P10 F13A 1.607(10) 4_755 ?
P10 F11 1.609(11) . ?
P10 F12A 1.633(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N101 Rh1 N101 76.68(16) 4_755 . ?
N101 Rh1 C203 124.57(14) 4_755 . ?
N101 Rh1 C203 98.89(12) . . ?
N101 Rh1 C203 98.89(12) 4_755 4_755 ?
N101 Rh1 C203 124.57(14) . 4_755 ?
C203 Rh1 C203 38.88(18) . 4_755 ?
N101 Rh1 C202 162.45(15) 4_755 . ?
N101 Rh1 C202 107.11(13) . . ?
C203 Rh1 C202 38.47(16) . . ?
C203 Rh1 C202 64.58(14) 4_755 . ?
N101 Rh1 C202 107.11(13) 4_755 4_755 ?
N101 Rh1 C202 162.45(15) . 4_755 ?
C203 Rh1 C202 64.58(14) . 4_755 ?
C203 Rh1 C202 38.47(16) 4_755 4_755 ?
C202 Rh1 C202 64.19(19) . 4_755 ?
N101 Rh1 C201 141.61(8) 4_755 . ?
N101 Rh1 C201 141.61(8) . . ?
C203 Rh1 C201 64.50(19) . . ?
C203 Rh1 C201 64.50(19) 4_755 . ?
C202 Rh1 C201 38.33(14) . . ?
C202 Rh1 C201 38.33(14) 4_755 . ?
N101 Rh1 Cl1 86.74(9) 4_755 . ?
N101 Rh1 Cl1 86.74(9) . . ?
C203 Rh1 Cl1 148.68(12) . . ?
C203 Rh1 Cl1 148.68(12) 4_755 . ?
C202 Rh1 Cl1 110.39(13) . . ?
C202 Rh1 Cl1 110.39(13) 4_755 . ?
C201 Rh1 Cl1 92.11(17) . . ?
C102 N101 C106 119.2(3) . . ?
C102 N101 Rh1 124.5(3) . . ?
C106 N101 Rh1 116.2(2) . . ?
N101 C102 C103 122.1(4) . . ?
N101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 118.7(4) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C105 C104 C103 119.2(4) . . ?
C105 C104 H104 120.4 . . ?
C103 C104 H104 120.4 . . ?
C104 C105 C106 120.2(4) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
N101 C106 C105 120.6(3) . . ?
N101 C106 C106 115.39(19) . 4_755 ?
C105 C106 C106 124.0(2) . 4_755 ?
C202 C201 C202 107.7(5) . 4_755 ?
C202 C201 C206 126.1(3) . . ?
C202 C201 C206 126.1(3) 4_755 . ?
C202 C201 Rh1 70.5(2) . . ?
C202 C201 Rh1 70.5(2) 4_755 . ?
C206 C201 Rh1 125.3(5) . . ?
C201 C202 C203 108.6(3) . . ?
C201 C202 C205 125.3(5) . . ?
C203 C202 C205 125.8(4) . . ?
C201 C202 Rh1 71.2(2) . . ?
C203 C202 Rh1 70.74(19) . . ?
C205 C202 Rh1 129.5(3) . . ?
C202 C203 C203 107.5(2) . 4_755 ?
C202 C203 C204 127.6(4) . . ?
C203 C203 C204 124.8(3) 4_755 . ?
C202 C203 Rh1 70.8(2) . . ?
C203 C203 Rh1 70.56(9) 4_755 . ?
C204 C203 Rh1 125.6(3) . . ?
C203 C204 H20A 109.5 . . ?
C203 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
C203 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C202 C205 H20D 109.5 . . ?
C202 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C202 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C201 C206 H20G 109.5 . . ?
C201 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C201 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
F11A P10 F14A 98.0(15) . . ?
F11A P10 F14A 98.0(15) . 4_755 ?
F14A P10 F14A 91.3(12) . 4_755 ?
F11A P10 F14 126.0(7) . . ?
F14A P10 F14 68.8(8) . . ?
F14A P10 F14 132.9(13) 4_755 . ?
F11A P10 F14 126.0(7) . 4_755 ?
F14A P10 F14 132.9(13) . 4_755 ?
F14A P10 F14 68.8(8) 4_755 4_755 ?
F14 P10 F14 93.4(7) . 4_755 ?
F11A P10 F12 54.9(12) . . ?
F14A P10 F12 129.8(10) . . ?
F14A P10 F12 129.8(10) 4_755 . ?
F14 P10 F12 92.9(5) . . ?
F14 P10 F12 92.9(5) 4_755 . ?
F11A P10 F13 53.2(8) . . ?
F14A P10 F13 106.2(8) . . ?
F14A P10 F13 46.2(13) 4_755 . ?
F14 P10 F13 175.0(4) . . ?
F14 P10 F13 90.4(5) 4_755 . ?
F12 P10 F13 90.1(5) . . ?
F11A P10 F13 53.2(8) . 4_755 ?
F14A P10 F13 46.2(13) . 4_755 ?
F14A P10 F13 106.2(8) 4_755 4_755 ?
F14 P10 F13 90.4(5) . 4_755 ?
F14 P10 F13 175.0(4) 4_755 4_755 ?
F12 P10 F13 90.1(5) . 4_755 ?
F13 P10 F13 85.6(8) . 4_755 ?
F11A P10 F13A 95.7(12) . . ?
F14A P10 F13A 92.2(7) . . ?
F14A P10 F13A 165.1(13) 4_755 . ?
F14 P10 F13A 37.1(6) . . ?
F14 P10 F13A 98.4(5) 4_755 . ?
F12 P10 F13A 56.0(7) . . ?
F13 P10 F13A 145.1(9) . . ?
F13 P10 F13A 86.5(5) 4_755 . ?
F11A P10 F13A 95.7(12) . 4_755 ?
F14A P10 F13A 165.1(13) . 4_755 ?
F14A P10 F13A 92.2(7) 4_755 4_755 ?
F14 P10 F13A 98.4(5) . 4_755 ?
F14 P10 F13A 37.1(6) 4_755 4_755 ?
F12 P10 F13A 56.0(7) . 4_755 ?
F13 P10 F13A 86.5(5) . 4_755 ?
F13 P10 F13A 145.1(9) 4_755 4_755 ?
F13A P10 F13A 80.8(10) . 4_755 ?
F11A P10 F11 115.1(14) . . ?
F14A P10 F11 47.2(8) . . ?
F14A P10 F11 47.2(8) 4_755 . ?
F14 P10 F11 94.0(5) . . ?
F14 P10 F11 94.0(5) 4_755 . ?
F12 P10 F11 170.0(7) . . ?
F13 P10 F11 82.6(5) . . ?
F13 P10 F11 82.6(5) 4_755 . ?
F13A P10 F11 129.8(8) . . ?
F13A P10 F11 129.8(8) 4_755 . ?
F11A P10 F12A 179.1(14) . . ?
F14A P10 F12A 82.6(13) . . ?
F14A P10 F12A 82.6(13) 4_755 . ?
F14 P10 F12A 53.6(5) . . ?
F14 P10 F12A 53.6(5) 4_755 . ?
F12 P10 F12A 124.2(11) . . ?
F13 P10 F12A 127.3(7) . . ?
F13 P10 F12A 127.3(7) 4_755 . ?
F13A P10 F12A 83.6(10) . . ?
F13A P10 F12A 83.6(10) 4_755 . ?
F11 P10 F12A 65.8(10) . . ?

_diffrn_measured_fraction_theta_max 0.902
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js12
_audit_block_doi                 10.5517/ccdc.csd.cc1jnp0w
_database_code_depnum_ccdc_archive 'CCDC 1420048'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H29 Cl N2 Rh, F6 P, C3 H6 O'
_chemical_formula_sum            'C36 H35 Cl F6 N2 O P Rh'
_chemical_formula_weight         794.99

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7508(4)
_cell_length_b                   14.4955(6)
_cell_length_c                   14.5101(6)
_cell_angle_alpha                84.910(3)
_cell_angle_beta                 74.415(4)
_cell_angle_gamma                82.382(3)
_cell_volume                     1754.53(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    568(2)
_cell_measurement_reflns_used    8579
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
  The crystal was mounted on a glass fibre with silicon greas and the 
data recorded at room temperature.
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of five sets of exposures with 
different φ angles for the crystal; each 25 s exposure covered 
1.0° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached. 

The PF6 counter ion was modelled as disordered over two positions 
about the phosphorus and refined to an occupancy of 61:39 major to minor.
Several SIMU restraints were used to give the disordered components and 
the solvent reasonable thermal parameters.
;

_diffrn_ambient_temperature      568(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            18176
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         30.63
_reflns_number_total             9416
_reflns_number_gt                8101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+0.4204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9416
_refine_ls_number_parameters     494
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.21725(2) 0.243100(12) 0.810701(12) 0.03633(7) Uani 1 1 d . . .
Cl1 Cl -0.05684(8) 0.27544(5) 0.89637(5) 0.05389(17) Uani 1 1 d . . .
N101 N 0.2349(3) 0.12200(15) 0.90358(15) 0.0430(5) Uani 1 1 d . . .
C102 C 0.2818(4) 0.1139(2) 0.9838(2) 0.0540(7) Uani 1 1 d . . .
H102 H 0.3128 0.1659 1.0042 0.065 Uiso 1 1 calc R . .
C103 C 0.2861(4) 0.0296(2) 1.0390(2) 0.0631(8) Uani 1 1 d . . .
H103 H 0.3204 0.0262 1.0947 0.076 Uiso 1 1 calc R . .
C104 C 0.2403(4) -0.0474(2) 1.0111(2) 0.0618(8) Uani 1 1 d . . .
H104 H 0.2428 -0.1034 1.0476 0.074 Uiso 1 1 calc R . .
C105 C 0.1893(3) -0.0415(2) 0.9266(2) 0.0522(6) Uani 1 1 d . . .
C106 C 0.1384(4) -0.1175(2) 0.8905(3) 0.0660(9) Uani 1 1 d . . .
H106 H 0.1406 -0.1756 0.9233 0.079 Uiso 1 1 calc R . .
C107 C 0.0881(5) -0.1070(2) 0.8112(3) 0.0702(9) Uani 1 1 d . . .
H107 H 0.0555 -0.1579 0.7898 0.084 Uiso 1 1 calc R . .
C108 C 0.0831(4) -0.0192(2) 0.7578(2) 0.0596(7) Uani 1 1 d . . .
C109 C 0.0263(6) -0.0030(3) 0.6761(3) 0.0791(11) Uani 1 1 d . . .
H109 H -0.0103 -0.0509 0.6523 0.095 Uiso 1 1 calc R . .
C110 C 0.0251(6) 0.0839(3) 0.6312(3) 0.0811(11) Uani 1 1 d . . .
H110 H -0.0132 0.0956 0.5769 0.097 Uiso 1 1 calc R . .
C111 C 0.0812(5) 0.1550(2) 0.6668(2) 0.0643(8) Uani 1 1 d . . .
H111 H 0.0792 0.2138 0.6356 0.077 Uiso 1 1 calc R . .
N112 N 0.1374(3) 0.14177(15) 0.74381(15) 0.0472(5) Uani 1 1 d . . .
C113 C 0.1364(3) 0.05637(18) 0.79030(19) 0.0468(6) Uani 1 1 d . . .
C114 C 0.1887(3) 0.04577(17) 0.87526(18) 0.0436(5) Uani 1 1 d . . .
C201 C 0.5255(4) 0.4034(2) 1.2566(2) 0.0596(7) Uani 1 1 d . . .
H201 H 0.6056 0.3580 1.2281 0.072 Uiso 1 1 calc R . .
C202 C 0.5269(5) 0.4373(3) 1.3432(3) 0.0732(10) Uani 1 1 d . . .
H202 H 0.6078 0.4144 1.3723 0.088 Uiso 1 1 calc R . .
C203 C 0.4107(5) 0.5039(3) 1.3854(2) 0.0722(10) Uani 1 1 d . . .
H203 H 0.4114 0.5256 1.4437 0.087 Uiso 1 1 calc R . .
C204 C 0.2923(5) 0.5391(3) 1.3419(2) 0.0705(9) Uani 1 1 d . . .
H204 H 0.2139 0.5853 1.3702 0.085 Uiso 1 1 calc R . .
C205 C 0.2897(4) 0.5057(2) 1.2561(2) 0.0604(7) Uani 1 1 d . . .
H205 H 0.2091 0.5300 1.2271 0.073 Uiso 1 1 calc R . .
C206 C 0.4048(3) 0.4370(2) 1.21253(19) 0.0489(6) Uani 1 1 d . . .
C207 C 0.3997(3) 0.40250(18) 1.11984(18) 0.0446(5) Uani 1 1 d . . .
C208 C 0.2518(3) 0.3881(2) 1.10566(19) 0.0473(6) Uani 1 1 d . . .
H208 H 0.1603 0.3949 1.1562 0.057 Uiso 1 1 calc R . .
C209 C 0.2407(3) 0.36421(19) 1.01818(19) 0.0459(6) Uani 1 1 d . . .
H209 H 0.1419 0.3550 1.0103 0.055 Uiso 1 1 calc R . .
C210 C 0.3762(3) 0.35359(17) 0.94113(18) 0.0401(5) Uani 1 1 d . . .
C211 C 0.5241(3) 0.36239(18) 0.9564(2) 0.0444(5) Uani 1 1 d . . .
H211 H 0.6165 0.3518 0.9071 0.053 Uiso 1 1 calc R . .
C212 C 0.5342(3) 0.38691(19) 1.0447(2) 0.0470(6) Uani 1 1 d . . .
H212 H 0.6337 0.3930 1.0535 0.056 Uiso 1 1 calc R . .
C213 C 0.3625(3) 0.33739(16) 0.84456(17) 0.0385(5) Uani 1 1 d . . .
C214 C 0.2526(3) 0.39050(17) 0.79714(18) 0.0410(5) Uani 1 1 d . . .
C215 C 0.2771(3) 0.35546(18) 0.70473(18) 0.0443(5) Uani 1 1 d . . .
C216 C 0.4101(3) 0.28310(19) 0.69249(18) 0.0471(6) Uani 1 1 d . . .
C217 C 0.4620(3) 0.27120(18) 0.77814(18) 0.0425(5) Uani 1 1 d . . .
C218 C 0.5992(3) 0.2048(2) 0.7944(2) 0.0571(7) Uani 1 1 d . . .
H21A H 0.6961 0.2336 0.7713 0.086 Uiso 1 1 calc R . .
H21B H 0.6076 0.1496 0.7607 0.086 Uiso 1 1 calc R . .
H21C H 0.5823 0.1885 0.8617 0.086 Uiso 1 1 calc R . .
C219 C 0.4816(4) 0.2303(3) 0.6037(2) 0.0691(9) Uani 1 1 d . . .
H21D H 0.5642 0.2629 0.5615 0.104 Uiso 1 1 calc R . .
H21E H 0.4002 0.2252 0.5719 0.104 Uiso 1 1 calc R . .
H21F H 0.5261 0.1692 0.6208 0.104 Uiso 1 1 calc R . .
C220 C 0.1904(4) 0.3946(2) 0.6317(2) 0.0623(8) Uani 1 1 d . . .
H22A H 0.2200 0.4557 0.6091 0.094 Uiso 1 1 calc R . .
H22B H 0.0774 0.3986 0.6601 0.094 Uiso 1 1 calc R . .
H22C H 0.2182 0.3548 0.5789 0.094 Uiso 1 1 calc R . .
C221 C 0.1346(4) 0.47141(19) 0.8348(2) 0.0543(7) Uani 1 1 d . . .
H22D H 0.1276 0.5167 0.7832 0.081 Uiso 1 1 calc R . .
H22E H 0.1685 0.4992 0.8826 0.081 Uiso 1 1 calc R . .
H22F H 0.0318 0.4504 0.8628 0.081 Uiso 1 1 calc R . .
P10 P 0.03966(13) 0.71768(6) 0.59048(7) 0.0709(2) Uani 1 1 d . . .
F11 F -0.1111(9) 0.6784(7) 0.5757(8) 0.165(4) Uani 0.615(9) 1 d P A 1
F12 F 0.1826(8) 0.7672(7) 0.5939(6) 0.127(3) Uani 0.615(9) 1 d P A 1
F13 F -0.0602(8) 0.8190(4) 0.5869(6) 0.119(2) Uani 0.615(9) 1 d P A 1
F14 F 0.1274(18) 0.6208(6) 0.5820(8) 0.175(6) Uani 0.615(9) 1 d P A 1
F15 F -0.0200(13) 0.7087(8) 0.6948(4) 0.156(4) Uani 0.615(9) 1 d P A 1
F16 F 0.0995(9) 0.7312(4) 0.4717(3) 0.117(2) Uani 0.615(9) 1 d P A 1
F11A F -0.018(3) 0.6331(8) 0.6504(11) 0.206(9) Uani 0.385(9) 1 d P A 2
F12A F 0.1169(18) 0.8111(8) 0.5499(10) 0.148(5) Uani 0.385(9) 1 d P A 2
F13A F -0.0800(10) 0.7843(10) 0.6710(12) 0.133(5) Uani 0.385(9) 1 d P A 2
F14A F 0.1928(17) 0.6522(10) 0.5383(9) 0.128(5) Uani 0.385(9) 1 d P A 2
F15A F -0.055(2) 0.7279(9) 0.5249(11) 0.167(7) Uani 0.385(9) 1 d P A 2
F16A F 0.147(2) 0.7209(14) 0.6728(13) 0.193(8) Uani 0.385(9) 1 d P A 2
C301 C 0.4282(10) 0.1721(5) 0.2287(5) 0.1489(14) Uani 1 1 d U . .
H30A H 0.4504 0.2229 0.2595 0.223 Uiso 1 1 calc R . .
H30B H 0.3230 0.1852 0.2191 0.223 Uiso 1 1 calc R . .
H30C H 0.5051 0.1647 0.1679 0.223 Uiso 1 1 calc R . .
C302 C 0.4378(10) 0.0839(5) 0.2907(6) 0.1447(12) Uani 1 1 d U . .
O302 O 0.4392(6) 0.0149(3) 0.2552(3) 0.1449(12) Uani 1 1 d U . .
C303 C 0.4593(10) 0.0931(5) 0.3797(5) 0.1559(14) Uani 1 1 d U . .
H30D H 0.5553 0.0555 0.3860 0.234 Uiso 1 1 calc R . .
H30E H 0.3698 0.0729 0.4281 0.234 Uiso 1 1 calc R . .
H30F H 0.4679 0.1572 0.3871 0.234 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N112 2.116(2) . ?
Rh1 N101 2.131(2) . ?
Rh1 C217 2.152(2) . ?
Rh1 C215 2.154(2) . ?
Rh1 C213 2.154(2) . ?
Rh1 C216 2.157(2) . ?
Rh1 C214 2.184(2) . ?
Rh1 Cl1 2.3919(7) . ?
N101 C102 1.326(3) . ?
N101 C114 1.357(3) . ?
C102 C103 1.402(4) . ?
C102 H102 0.9300 . ?
C103 C104 1.363(5) . ?
C103 H103 0.9300 . ?
C104 C105 1.404(5) . ?
C104 H104 0.9300 . ?
C105 C114 1.410(4) . ?
C105 C106 1.430(5) . ?
C106 C107 1.329(5) . ?
C106 H106 0.9300 . ?
C107 C108 1.433(5) . ?
C107 H107 0.9300 . ?
C108 C109 1.394(5) . ?
C108 C113 1.409(4) . ?
C109 C110 1.365(5) . ?
C109 H109 0.9300 . ?
C110 C111 1.391(4) . ?
C110 H110 0.9300 . ?
C111 N112 1.326(4) . ?
C111 H111 0.9300 . ?
N112 C113 1.356(3) . ?
C113 C114 1.415(4) . ?
C201 C206 1.390(4) . ?
C201 C202 1.393(5) . ?
C201 H201 0.9300 . ?
C202 C203 1.360(6) . ?
C202 H202 0.9300 . ?
C203 C204 1.373(6) . ?
C203 H203 0.9300 . ?
C204 C205 1.383(4) . ?
C204 H204 0.9300 . ?
C205 C206 1.382(4) . ?
C205 H205 0.9300 . ?
C206 C207 1.489(4) . ?
C207 C212 1.381(4) . ?
C207 C208 1.408(4) . ?
C208 C209 1.376(4) . ?
C208 H208 0.9300 . ?
C209 C210 1.396(4) . ?
C209 H209 0.9300 . ?
C210 C211 1.393(3) . ?
C210 C213 1.479(3) . ?
C211 C212 1.389(4) . ?
C211 H211 0.9300 . ?
C212 H212 0.9300 . ?
C213 C214 1.434(3) . ?
C213 C217 1.449(3) . ?
C214 C215 1.428(4) . ?
C214 C221 1.493(3) . ?
C215 C216 1.443(4) . ?
C215 C220 1.495(4) . ?
C216 C217 1.423(4) . ?
C216 C219 1.500(4) . ?
C217 C218 1.493(4) . ?
C218 H21A 0.9600 . ?
C218 H21B 0.9600 . ?
C218 H21C 0.9600 . ?
C219 H21D 0.9600 . ?
C219 H21E 0.9600 . ?
C219 H21F 0.9600 . ?
C220 H22A 0.9600 . ?
C220 H22B 0.9600 . ?
C220 H22C 0.9600 . ?
C221 H22D 0.9600 . ?
C221 H22E 0.9600 . ?
C221 H22F 0.9600 . ?
P10 F15A 1.405(8) . ?
P10 F15 1.462(5) . ?
P10 F11A 1.500(9) . ?
P10 F14 1.507(8) . ?
P10 F12 1.536(5) . ?
P10 F11 1.576(6) . ?
P10 F14A 1.586(12) . ?
P10 F12A 1.589(10) . ?
P10 F13 1.610(5) . ?
P10 F13A 1.634(8) . ?
P10 F16 1.664(5) . ?
P10 F16A 1.713(9) . ?
C301 C302 1.503(10) . ?
C301 H30A 0.9600 . ?
C301 H30B 0.9600 . ?
C301 H30C 0.9600 . ?
C302 O302 1.163(7) . ?
C302 C303 1.373(9) . ?
C303 H30D 0.9600 . ?
C303 H30E 0.9600 . ?
C303 H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N112 Rh1 N101 77.48(8) . . ?
N112 Rh1 C217 123.82(9) . . ?
N101 Rh1 C217 97.94(9) . . ?
N112 Rh1 C215 106.66(9) . . ?
N101 Rh1 C215 162.52(10) . . ?
C217 Rh1 C215 65.42(10) . . ?
N112 Rh1 C213 162.69(9) . . ?
N101 Rh1 C213 105.69(9) . . ?
C217 Rh1 C213 39.32(9) . . ?
C215 Rh1 C213 65.36(9) . . ?
N112 Rh1 C216 98.72(9) . . ?
N101 Rh1 C216 124.04(10) . . ?
C217 Rh1 C216 38.57(10) . . ?
C215 Rh1 C216 39.12(10) . . ?
C213 Rh1 C216 65.15(9) . . ?
N112 Rh1 C214 141.67(9) . . ?
N101 Rh1 C214 140.81(9) . . ?
C217 Rh1 C214 64.80(9) . . ?
C215 Rh1 C214 38.44(9) . . ?
C213 Rh1 C214 38.60(9) . . ?
C216 Rh1 C214 64.43(10) . . ?
N112 Rh1 Cl1 85.54(7) . . ?
N101 Rh1 Cl1 88.93(6) . . ?
C217 Rh1 Cl1 150.63(7) . . ?
C215 Rh1 Cl1 108.19(8) . . ?
C213 Rh1 Cl1 111.33(7) . . ?
C216 Rh1 Cl1 146.97(8) . . ?
C214 Rh1 Cl1 92.06(7) . . ?
C102 N101 C114 118.2(2) . . ?
C102 N101 Rh1 128.04(19) . . ?
C114 N101 Rh1 113.72(16) . . ?
N101 C102 C103 122.1(3) . . ?
N101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 120.1(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 119.4(3) . . ?
C103 C104 H104 120.3 . . ?
C105 C104 H104 120.3 . . ?
C104 C105 C114 117.0(3) . . ?
C104 C105 C106 124.3(3) . . ?
C114 C105 C106 118.7(3) . . ?
C107 C106 C105 121.5(3) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C106 C107 C108 121.5(3) . . ?
C106 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
C109 C108 C113 117.6(3) . . ?
C109 C108 C107 124.2(3) . . ?
C113 C108 C107 118.3(3) . . ?
C110 C109 C108 119.4(3) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C109 C110 C111 120.0(3) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
N112 C111 C110 122.3(3) . . ?
N112 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C111 N112 C113 118.5(2) . . ?
C111 N112 Rh1 127.1(2) . . ?
C113 N112 Rh1 114.30(17) . . ?
N112 C113 C108 122.3(3) . . ?
N112 C113 C114 117.2(2) . . ?
C108 C113 C114 120.4(2) . . ?
N101 C114 C105 123.2(2) . . ?
N101 C114 C113 117.3(2) . . ?
C105 C114 C113 119.5(3) . . ?
C206 C201 C202 120.3(3) . . ?
C206 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C203 C202 C201 120.5(3) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C202 C203 C204 120.0(3) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 C205 120.0(3) . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 121.1(3) . . ?
C206 C205 H205 119.4 . . ?
C204 C205 H205 119.4 . . ?
C205 C206 C201 118.1(3) . . ?
C205 C206 C207 120.1(2) . . ?
C201 C206 C207 121.8(3) . . ?
C212 C207 C208 117.8(2) . . ?
C212 C207 C206 122.7(2) . . ?
C208 C207 C206 119.4(2) . . ?
C209 C208 C207 121.0(2) . . ?
C209 C208 H208 119.5 . . ?
C207 C208 H208 119.5 . . ?
C208 C209 C210 120.7(2) . . ?
C208 C209 H209 119.7 . . ?
C210 C209 H209 119.7 . . ?
C211 C210 C209 118.5(2) . . ?
C211 C210 C213 120.7(2) . . ?
C209 C210 C213 120.8(2) . . ?
C212 C211 C210 120.4(2) . . ?
C212 C211 H211 119.8 . . ?
C210 C211 H211 119.8 . . ?
C207 C212 C211 121.5(2) . . ?
C207 C212 H212 119.3 . . ?
C211 C212 H212 119.3 . . ?
C214 C213 C217 107.4(2) . . ?
C214 C213 C210 125.1(2) . . ?
C217 C213 C210 127.4(2) . . ?
C214 C213 Rh1 71.80(14) . . ?
C217 C213 Rh1 70.25(13) . . ?
C210 C213 Rh1 126.53(17) . . ?
C215 C214 C213 108.7(2) . . ?
C215 C214 C221 124.5(2) . . ?
C213 C214 C221 126.7(2) . . ?
C215 C214 Rh1 69.67(13) . . ?
C213 C214 Rh1 69.60(13) . . ?
C221 C214 Rh1 128.22(19) . . ?
C214 C215 C216 107.4(2) . . ?
C214 C215 C220 125.2(3) . . ?
C216 C215 C220 127.1(3) . . ?
C214 C215 Rh1 71.90(14) . . ?
C216 C215 Rh1 70.56(14) . . ?
C220 C215 Rh1 127.65(19) . . ?
C217 C216 C215 108.5(2) . . ?
C217 C216 C219 126.1(3) . . ?
C215 C216 C219 125.4(3) . . ?
C217 C216 Rh1 70.51(14) . . ?
C215 C216 Rh1 70.33(14) . . ?
C219 C216 Rh1 125.4(2) . . ?
C216 C217 C213 107.9(2) . . ?
C216 C217 C218 125.7(2) . . ?
C213 C217 C218 126.4(2) . . ?
C216 C217 Rh1 70.91(14) . . ?
C213 C217 Rh1 70.43(13) . . ?
C218 C217 Rh1 126.1(2) . . ?
C217 C218 H21A 109.5 . . ?
C217 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
C217 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
C216 C219 H21D 109.5 . . ?
C216 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C216 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C215 C220 H22A 109.5 . . ?
C215 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C215 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C214 C221 H22D 109.5 . . ?
C214 C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C214 C221 H22F 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
F15A P10 F15 125.6(9) . . ?
F15A P10 F11A 101.5(9) . . ?
F15 P10 F11A 52.7(6) . . ?
F15A P10 F14 106.7(7) . . ?
F15 P10 F14 94.6(6) . . ?
F11A P10 F14 54.9(7) . . ?
F15A P10 F12 131.1(8) . . ?
F15 P10 F12 93.7(4) . . ?
F11A P10 F12 126.8(10) . . ?
F14 P10 F12 96.4(7) . . ?
F15A P10 F11 40.8(5) . . ?
F15 P10 F11 92.0(6) . . ?
F11A P10 F11 61.5(8) . . ?
F14 P10 F11 89.2(7) . . ?
F12 P10 F11 171.6(6) . . ?
F15A P10 F14A 103.0(9) . . ?
F15 P10 F14A 119.6(7) . . ?
F11A P10 F14A 87.5(9) . . ?
F14 P10 F14A 32.6(6) . . ?
F12 P10 F14A 74.8(6) . . ?
F11 P10 F14A 107.5(6) . . ?
F15A P10 F12A 92.5(8) . . ?
F15 P10 F12A 114.9(6) . . ?
F11A P10 F12A 165.3(9) . . ?
F14 P10 F12A 125.3(8) . . ?
F12 P10 F12A 40.5(4) . . ?
F11 P10 F12A 131.2(8) . . ?
F14A P10 F12A 93.9(8) . . ?
F15A P10 F13 66.0(6) . . ?
F15 P10 F13 91.3(5) . . ?
F11A P10 F13 126.6(9) . . ?
F14 P10 F13 172.5(5) . . ?
F12 P10 F13 87.9(4) . . ?
F11 P10 F13 85.9(5) . . ?
F14A P10 F13 144.9(6) . . ?
F12A P10 F13 55.5(5) . . ?
F15A P10 F13A 97.2(9) . . ?
F15 P10 F13A 45.8(5) . . ?
F11A P10 F13A 89.8(8) . . ?
F14 P10 F13A 140.2(8) . . ?
F12 P10 F13A 90.9(4) . . ?
F11 P10 F13A 88.7(4) . . ?
F14A P10 F13A 159.7(7) . . ?
F12A P10 F13A 83.8(7) . . ?
F13 P10 F13A 45.5(6) . . ?
F15A P10 F16 52.1(7) . . ?
F15 P10 F16 177.3(5) . . ?
F11A P10 F16 128.2(7) . . ?
F14 P10 F16 87.7(5) . . ?
F12 P10 F16 87.5(4) . . ?
F11 P10 F16 86.5(5) . . ?
F14A P10 F16 63.1(6) . . ?
F12A P10 F16 64.6(6) . . ?
F13 P10 F16 86.3(3) . . ?
F13A P10 F16 131.8(7) . . ?
F15A P10 F16A 172.3(8) . . ?
F15 P10 F16A 53.3(7) . . ?
F11A P10 F16A 83.6(12) . . ?
F14 P10 F16A 81.0(6) . . ?
F12 P10 F16A 45.2(8) . . ?
F11 P10 F16A 142.4(10) . . ?
F14A P10 F16A 82.9(7) . . ?
F12A P10 F16A 82.0(9) . . ?
F13 P10 F16A 106.3(5) . . ?
F13A P10 F16A 76.9(6) . . ?
F16 P10 F16A 128.7(9) . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O302 C302 C303 127.0(8) . . ?
O302 C302 C301 116.3(8) . . ?
C303 C302 C301 116.3(6) . . ?
C302 C303 H30D 109.5 . . ?
C302 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C302 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.869
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js13
_audit_block_doi                 10.5517/ccdc.csd.cc1jnp1x
_database_code_depnum_ccdc_archive 'CCDC 1420049'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 Cl N2 Rh, F6 P, 2(C3 H6 O)'
_chemical_formula_sum            'C31 H37 Cl F6 N2 O2 P Rh'
_chemical_formula_weight         752.96

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.51582(16)
_cell_length_b                   13.5384(4)
_cell_length_c                   14.2569(3)
_cell_angle_alpha                94.5969(19)
_cell_angle_beta                 92.9146(16)
_cell_angle_gamma                92.6758(18)
_cell_volume                     1634.16(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7046
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      31.30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'

_exptl_special_details           
; 
  The temperature of the crystal was controlled using the Oxford 
Cryosystem Cryostream Cobra. 
The data collection nominally covered over a hemisphere of 
Reciprocal space, by a combination of eight sets of exposures with 
different φ angles for the crystal; each 5 s exposure covered 
1.0° in ω. 
The crystal-to-detector distance was 5.5 cm. 
Crystal decay was found to be negligible by by repeating the initial 
frames at the end of data collection and analyzing the duplicate 
reflections. 
  
Hydrogen atoms were added at calculated positions and refined using 
a riding model.  Anisotropic displacement parameters were used for all 
non-H atoms; H-atoms were given isotropic displacement parameter equal 
to 1.2 (or 1.5 for methyl H-atoms) times the equivalent isotropic 
displacement parameter of the atom to which they are attached. 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            20346
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         31.37
_reflns_number_total             9604
_reflns_number_gt                8114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.5947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9604
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.734513(17) 0.131716(12) 0.234247(11) 0.01638(5) Uani 1 1 d . . .
Cl1 Cl 0.83509(6) 0.18637(4) 0.09165(4) 0.02369(11) Uani 1 1 d . . .
N1 N 0.7315(2) -0.01502(14) 0.17375(12) 0.0218(4) Uani 1 1 d . . .
C2 C 0.8558(3) -0.07294(18) 0.17479(16) 0.0280(5) Uani 1 1 d . . .
H2 H 0.9543 -0.0457 0.2016 0.034 Uiso 1 1 calc R . .
C3 C 0.8445(3) -0.17055(19) 0.13809(17) 0.0356(6) Uani 1 1 d . . .
H3 H 0.9342 -0.2097 0.1392 0.043 Uiso 1 1 calc R . .
C4 C 0.7015(4) -0.2104(2) 0.09985(18) 0.0395(6) Uani 1 1 d . . .
H4 H 0.6907 -0.2780 0.0755 0.047 Uiso 1 1 calc R . .
C5 C 0.5736(3) -0.1511(2) 0.09728(17) 0.0336(6) Uani 1 1 d . . .
H5 H 0.4743 -0.1773 0.0706 0.040 Uiso 1 1 calc R . .
C6 C 0.5918(3) -0.05358(18) 0.13378(15) 0.0239(5) Uani 1 1 d . . .
C7 C 0.4666(2) 0.01794(18) 0.12966(15) 0.0237(5) Uani 1 1 d . . .
C8 C 0.3145(3) -0.0062(2) 0.09047(16) 0.0329(6) Uani 1 1 d . . .
H8 H 0.2843 -0.0724 0.0672 0.039 Uiso 1 1 calc R . .
C9 C 0.2091(3) 0.0677(2) 0.08617(17) 0.0360(6) Uani 1 1 d . . .
H9 H 0.1049 0.0524 0.0605 0.043 Uiso 1 1 calc R . .
C10 C 0.2546(3) 0.1634(2) 0.11899(16) 0.0342(6) Uani 1 1 d . . .
H10 H 0.1834 0.2150 0.1151 0.041 Uiso 1 1 calc R . .
C11 C 0.4064(3) 0.1831(2) 0.15786(16) 0.0278(5) Uani 1 1 d . . .
H11 H 0.4384 0.2492 0.1806 0.033 Uiso 1 1 calc R . .
N12 N 0.50988(19) 0.11127(15) 0.16433(12) 0.0220(4) Uani 1 1 d . . .
C13 C 0.6522(3) 0.39451(18) 0.23553(16) 0.0268(5) Uani 1 1 d . . .
H13 H 0.7183 0.3677 0.1892 0.032 Uiso 1 1 calc R . .
C14 C 0.5735(3) 0.47989(19) 0.22027(19) 0.0344(6) Uani 1 1 d . . .
H14 H 0.5859 0.5113 0.1637 0.041 Uiso 1 1 calc R . .
C15 C 0.4769(3) 0.5192(2) 0.2874(2) 0.0381(6) Uani 1 1 d . . .
H15 H 0.4234 0.5777 0.2771 0.046 Uiso 1 1 calc R . .
C16 C 0.4584(3) 0.4729(2) 0.36975(19) 0.0357(6) Uani 1 1 d . . .
H16 H 0.3914 0.4998 0.4155 0.043 Uiso 1 1 calc R . .
C17 C 0.5367(3) 0.38789(18) 0.38587(17) 0.0280(5) Uani 1 1 d . . .
H17 H 0.5236 0.3569 0.4426 0.034 Uiso 1 1 calc R . .
C18 C 0.6348(2) 0.34768(16) 0.31875(15) 0.0203(4) Uani 1 1 d . . .
C19 C 0.7172(2) 0.25659(16) 0.33565(14) 0.0187(4) Uani 1 1 d . . .
C20 C 0.6488(2) 0.16749(16) 0.37107(14) 0.0183(4) Uani 1 1 d . . .
C21 C 0.7688(2) 0.09834(16) 0.37907(14) 0.0189(4) Uani 1 1 d . . .
C22 C 0.9130(2) 0.14373(16) 0.34879(14) 0.0185(4) Uani 1 1 d . . .
C23 C 0.8817(2) 0.24090(16) 0.32498(14) 0.0191(4) Uani 1 1 d . . .
C24 C 1.0023(2) 0.31504(18) 0.29607(16) 0.0249(5) Uani 1 1 d . . .
H24A H 1.0298 0.2965 0.2313 0.037 Uiso 1 1 calc R . .
H24B H 1.0967 0.3161 0.3385 0.037 Uiso 1 1 calc R . .
H24C H 0.9592 0.3810 0.2995 0.037 Uiso 1 1 calc R . .
C25 C 1.0721(2) 0.10086(19) 0.35313(17) 0.0266(5) Uani 1 1 d . . .
H25A H 1.0598 0.0286 0.3542 0.040 Uiso 1 1 calc R . .
H25B H 1.1320 0.1289 0.4104 0.040 Uiso 1 1 calc R . .
H25C H 1.1286 0.1170 0.2977 0.040 Uiso 1 1 calc R . .
C26 C 0.7508(3) -0.00164(18) 0.41504(16) 0.0267(5) Uani 1 1 d . . .
H26A H 0.6461 -0.0315 0.3953 0.040 Uiso 1 1 calc R . .
H26B H 0.7631 0.0047 0.4840 0.040 Uiso 1 1 calc R . .
H26C H 0.8314 -0.0440 0.3895 0.040 Uiso 1 1 calc R . .
C27 C 0.4819(2) 0.15007(18) 0.39598(16) 0.0251(5) Uani 1 1 d . . .
H27A H 0.4139 0.1919 0.3604 0.038 Uiso 1 1 calc R . .
H27B H 0.4735 0.1668 0.4636 0.038 Uiso 1 1 calc R . .
H27C H 0.4489 0.0801 0.3803 0.038 Uiso 1 1 calc R . .
C28 C 0.2385(3) 0.2777(2) 0.6553(2) 0.0511(8) Uani 1 1 d . . .
H28A H 0.1500 0.2357 0.6732 0.077 Uiso 1 1 calc R . .
H28B H 0.2705 0.3272 0.7076 0.077 Uiso 1 1 calc R . .
H28C H 0.3271 0.2366 0.6407 0.077 Uiso 1 1 calc R . .
O29 O 0.2281(3) 0.2988(3) 0.49504(17) 0.0802(9) Uani 1 1 d . . .
C29 C 0.1902(3) 0.3285(2) 0.57172(19) 0.0354(6) Uani 1 1 d . . .
C30 C 0.0943(4) 0.4158(3) 0.5871(3) 0.0640(10) Uani 1 1 d . . .
H30A H 0.0868 0.4503 0.5294 0.096 Uiso 1 1 calc R . .
H30B H 0.1439 0.4608 0.6386 0.096 Uiso 1 1 calc R . .
H30C H -0.0114 0.3941 0.6037 0.096 Uiso 1 1 calc R . .
C31 C 0.0950(4) 0.5064(3) 0.1196(2) 0.0621(10) Uani 1 1 d . . .
H31A H 0.0378 0.4415 0.1100 0.093 Uiso 1 1 calc R . .
H31B H 0.0240 0.5584 0.1044 0.093 Uiso 1 1 calc R . .
H31C H 0.1345 0.5180 0.1855 0.093 Uiso 1 1 calc R . .
O32 O 0.2699(3) 0.43423(19) 0.0142(2) 0.0738(8) Uani 1 1 d . . .
C32 C 0.2299(3) 0.5080(2) 0.0570(2) 0.0410(6) Uani 1 1 d . . .
C33 C 0.3133(4) 0.6059(2) 0.0502(2) 0.0444(7) Uani 1 1 d . . .
H33A H 0.4137 0.5960 0.0210 0.067 Uiso 1 1 calc R . .
H33B H 0.3331 0.6395 0.1135 0.067 Uiso 1 1 calc R . .
H33C H 0.2481 0.6466 0.0117 0.067 Uiso 1 1 calc R . .
P10 P 0.74242(7) 0.19733(5) 0.67283(5) 0.02731(13) Uani 1 1 d . . .
F11 F 0.8529(2) 0.28628(15) 0.72252(14) 0.0591(5) Uani 1 1 d . . .
F12 F 0.63259(19) 0.10847(14) 0.62254(15) 0.0610(5) Uani 1 1 d . . .
F13 F 0.60538(18) 0.22991(14) 0.73814(12) 0.0503(4) Uani 1 1 d . . .
F14 F 0.8807(2) 0.16411(15) 0.60776(14) 0.0640(6) Uani 1 1 d . . .
F15 F 0.8025(2) 0.12682(17) 0.74926(15) 0.0721(6) Uani 1 1 d . . .
F16 F 0.6828(2) 0.26769(16) 0.59673(13) 0.0667(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.0998(19) . ?
Rh1 N12 2.1076(17) . ?
Rh1 C20 2.144(2) . ?
Rh1 C19 2.150(2) . ?
Rh1 C21 2.157(2) . ?
Rh1 C22 2.1647(19) . ?
Rh1 C23 2.187(2) . ?
Rh1 Cl1 2.4027(5) . ?
N1 C2 1.347(3) . ?
N1 C6 1.356(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.476(3) . ?
C7 N12 1.347(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 N12 1.348(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.477(3) . ?
C19 C23 1.440(3) . ?
C19 C20 1.453(3) . ?
C20 C21 1.424(3) . ?
C20 C27 1.495(3) . ?
C21 C22 1.449(3) . ?
C21 C26 1.490(3) . ?
C22 C23 1.419(3) . ?
C22 C25 1.499(3) . ?
C23 C24 1.499(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.472(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O29 C29 1.199(3) . ?
C29 C30 1.476(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.490(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O32 C32 1.201(3) . ?
C32 C33 1.486(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
P10 F16 1.5801(19) . ?
P10 F15 1.5861(19) . ?
P10 F13 1.5862(16) . ?
P10 F12 1.5890(18) . ?
P10 F11 1.5896(18) . ?
P10 F14 1.5946(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N12 76.70(7) . . ?
N1 Rh1 C20 121.88(8) . . ?
N12 Rh1 C20 95.25(7) . . ?
N1 Rh1 C19 161.07(7) . . ?
N12 Rh1 C19 105.06(7) . . ?
C20 Rh1 C19 39.55(8) . . ?
N1 Rh1 C21 96.99(8) . . ?
N12 Rh1 C21 120.43(7) . . ?
C20 Rh1 C21 38.67(8) . . ?
C19 Rh1 C21 65.56(8) . . ?
N1 Rh1 C22 106.48(8) . . ?
N12 Rh1 C22 159.08(7) . . ?
C20 Rh1 C22 65.21(7) . . ?
C19 Rh1 C22 65.18(8) . . ?
C21 Rh1 C22 39.17(7) . . ?
N1 Rh1 C23 141.65(7) . . ?
N12 Rh1 C23 141.57(8) . . ?
C20 Rh1 C23 64.91(8) . . ?
C19 Rh1 C23 38.77(8) . . ?
C21 Rh1 C23 64.56(8) . . ?
C22 Rh1 C23 38.04(8) . . ?
N1 Rh1 Cl1 88.82(5) . . ?
N12 Rh1 Cl1 88.64(5) . . ?
C20 Rh1 Cl1 149.16(6) . . ?
C19 Rh1 Cl1 109.98(6) . . ?
C21 Rh1 Cl1 150.93(6) . . ?
C22 Rh1 Cl1 111.91(6) . . ?
C23 Rh1 Cl1 93.58(6) . . ?
C2 N1 C6 118.8(2) . . ?
C2 N1 Rh1 124.69(16) . . ?
C6 N1 Rh1 116.46(15) . . ?
N1 C2 C3 122.0(2) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 121.4(2) . . ?
N1 C6 C7 114.6(2) . . ?
C5 C6 C7 124.0(2) . . ?
N12 C7 C8 121.1(2) . . ?
N12 C7 C6 115.08(18) . . ?
C8 C7 C6 123.8(2) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N12 C11 C10 121.9(2) . . ?
N12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C7 N12 C11 119.27(19) . . ?
C7 N12 Rh1 116.17(15) . . ?
C11 N12 Rh1 124.43(16) . . ?
C14 C13 C18 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C18 C13 H13 119.8 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 119.0(2) . . ?
C17 C18 C19 120.0(2) . . ?
C13 C18 C19 120.98(19) . . ?
C23 C19 C20 106.95(18) . . ?
C23 C19 C18 126.75(19) . . ?
C20 C19 C18 126.23(18) . . ?
C23 C19 Rh1 72.01(12) . . ?
C20 C19 Rh1 70.02(12) . . ?
C18 C19 Rh1 125.47(14) . . ?
C21 C20 C19 108.29(17) . . ?
C21 C20 C27 125.07(19) . . ?
C19 C20 C27 126.64(19) . . ?
C21 C20 Rh1 71.15(11) . . ?
C19 C20 Rh1 70.43(11) . . ?
C27 C20 Rh1 124.54(14) . . ?
C20 C21 C22 107.85(18) . . ?
C20 C21 C26 126.17(18) . . ?
C22 C21 C26 125.96(18) . . ?
C20 C21 Rh1 70.19(11) . . ?
C22 C21 Rh1 70.70(11) . . ?
C26 C21 Rh1 126.08(15) . . ?
C23 C22 C21 108.05(17) . . ?
C23 C22 C25 125.51(19) . . ?
C21 C22 C25 126.04(19) . . ?
C23 C22 Rh1 71.84(11) . . ?
C21 C22 Rh1 70.13(11) . . ?
C25 C22 Rh1 129.30(15) . . ?
C22 C23 C19 108.79(18) . . ?
C22 C23 C24 124.97(19) . . ?
C19 C23 C24 126.2(2) . . ?
C22 C23 Rh1 70.11(12) . . ?
C19 C23 Rh1 69.22(11) . . ?
C24 C23 Rh1 127.86(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O29 C29 C28 120.5(3) . . ?
O29 C29 C30 122.4(3) . . ?
C28 C29 C30 117.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O32 C32 C33 121.4(3) . . ?
O32 C32 C31 122.0(3) . . ?
C33 C32 C31 116.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F16 P10 F15 179.92(16) . . ?
F16 P10 F13 90.20(10) . . ?
F15 P10 F13 89.83(11) . . ?
F16 P10 F12 90.01(12) . . ?
F15 P10 F12 90.07(12) . . ?
F13 P10 F12 90.82(10) . . ?
F16 P10 F11 89.81(12) . . ?
F15 P10 F11 90.11(12) . . ?
F13 P10 F11 89.51(10) . . ?
F12 P10 F11 179.62(11) . . ?
F16 P10 F14 90.22(12) . . ?
F15 P10 F14 89.76(12) . . ?
F13 P10 F14 179.58(12) . . ?
F12 P10 F14 89.21(10) . . ?
F11 P10 F14 90.46(10) . . ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        29.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js18
_audit_block_doi                 10.5517/ccdc.csd.cc1jnp40
_database_code_depnum_ccdc_archive 'CCDC 1420052'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 Cl N2 Rh, C3 H6 O, F6 P'
_chemical_formula_sum            'C34 H35 Cl F6 N2 O P Rh'
_chemical_formula_weight         770.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F6 P Cl Rh'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.40215(19)
_cell_length_b                   12.9603(3)
_cell_length_c                   15.3920(4)
_cell_angle_alpha                80.000(2)
_cell_angle_beta                 86.442(2)
_cell_angle_gamma                86.175(2)
_cell_volume                     1644.78(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11352
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.3330
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.769
_diffrn_reflns_theta_min         4.137
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   33.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   36.0000   74.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00   -1.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00    1.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega -105.00  -33.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega -107.00  -13.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00   88.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8790 -125.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega  107.00  178.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   92.00  174.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00  121.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega   63.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   87.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   85.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   44.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  112.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega  124.00  151.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00  114.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 18 omega  101.00  137.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 19 omega   57.00  104.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 20 omega   83.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega  114.00  177.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00   87.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   85.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -95.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 24 omega   62.00  114.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 25 omega   84.00  113.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega  101.00  171.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 27 omega  118.00  178.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 28 omega  -50.00   33.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 29 omega   18.00  111.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8790   57.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega   13.00  112.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8790   77.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
 31 omega   13.00  114.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       42.8790   77.0000  -30.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0085430000
_diffrn_orient_matrix_UB_12      0.1154883000
_diffrn_orient_matrix_UB_13      -0.0461888000
_diffrn_orient_matrix_UB_21      -0.1836148000
_diffrn_orient_matrix_UB_22      -0.0001151000
_diffrn_orient_matrix_UB_23      0.0032398000
_diffrn_orient_matrix_UB_31      -0.0084055000
_diffrn_orient_matrix_UB_32      0.0357579000
_diffrn_orient_matrix_UB_33      0.0906236000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6552
_reflns_number_total             6984
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.431
_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)+(0.0523P)²+0.9670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
A SIMU restraint was used to give two fluorides in the PF6 
reasonably similar thermal parameters.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
P10 \\sim F14 \\sim F13: within 1.7A with sigma of 0.0008 and sigma for
terminal atoms of 0.0016
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.79487(7) 0.58168(4) 0.41348(4) 0.02596(12) Uani 1 1 d . . . . .
Rh1 Rh 0.70910(2) 0.55200(2) 0.27544(2) 0.01892(7) Uani 1 1 d . . . . .
N1 N 0.4815(2) 0.61473(16) 0.31179(13) 0.0223(4) Uani 1 1 d . . . . .
C2 C 0.3687(3) 0.55905(19) 0.36088(16) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.3914 0.4865 0.3816 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2200(3) 0.6040(2) 0.38233(16) 0.0278(5) Uani 1 1 d . . . . .
H3 H 0.1422 0.5629 0.4173 0.033 Uiso 1 1 calc R . . . .
C4 C 0.1872(3) 0.7097(2) 0.35179(18) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.0856 0.7419 0.3647 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3033(3) 0.7679(2) 0.30245(18) 0.0304(5) Uani 1 1 d . . . . .
H5 H 0.2828 0.8407 0.2816 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4509(3) 0.71869(19) 0.28362(15) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.5864(3) 0.77420(19) 0.23689(16) 0.0256(5) Uani 1 1 d . . . . .
C8 C 0.5805(4) 0.8816(2) 0.2059(2) 0.0371(6) Uani 1 1 d . . . . .
H8 H 0.4840 0.9229 0.2118 0.045 Uiso 1 1 calc R . . . .
C9 C 0.7167(4) 0.9276(2) 0.1664(2) 0.0415(7) Uani 1 1 d . . . . .
H9 H 0.7150 1.0009 0.1447 0.050 Uiso 1 1 calc R . . . .
C10 C 0.8557(4) 0.8652(2) 0.15883(19) 0.0359(6) Uani 1 1 d . . . . .
H10 H 0.9507 0.8952 0.1320 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8543(3) 0.7589(2) 0.19083(17) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.9500 0.7164 0.1860 0.036 Uiso 1 1 calc R . . . .
N12 N 0.7218(3) 0.71347(16) 0.22861(13) 0.0240(4) Uani 1 1 d . . . . .
C13 C 0.2803(3) -0.0069(2) 0.48935(18) 0.0294(5) Uani 1 1 d . . . . .
H13 H 0.3418 -0.0282 0.4410 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1814(3) -0.0771(2) 0.5416(2) 0.0336(6) Uani 1 1 d . . . . .
H14 H 0.1758 -0.1459 0.5289 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0909(3) -0.0467(2) 0.6120(2) 0.0356(6) Uani 1 1 d . . . . .
H15 H 0.0225 -0.0945 0.6474 0.043 Uiso 1 1 calc R . . . .
C16 C 0.0999(3) 0.0531(2) 0.63094(19) 0.0349(6) Uani 1 1 d . . . . .
H16 H 0.0379 0.0736 0.6795 0.042 Uiso 1 1 calc R . . . .
C17 C 0.1997(3) 0.1237(2) 0.57894(18) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.2060 0.1920 0.5925 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2907(3) 0.09444(19) 0.50686(16) 0.0245(5) Uani 1 1 d . . . . .
C19 C 0.3945(3) 0.16939(19) 0.45007(16) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.4688(3) 0.24634(19) 0.48358(16) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.4534 0.2505 0.5446 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5647(3) 0.31689(18) 0.42935(16) 0.0233(4) Uani 1 1 d . . . . .
H21 H 0.6141 0.3686 0.4535 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5890(3) 0.31216(18) 0.33936(15) 0.0220(4) Uani 1 1 d . . . . .
C23 C 0.5167(3) 0.2342(2) 0.30575(16) 0.0268(5) Uani 1 1 d . . . . .
H23 H 0.5335 0.2291 0.2450 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4210(3) 0.1642(2) 0.36024(17) 0.0273(5) Uani 1 1 d . . . . .
H24 H 0.3726 0.1120 0.3362 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6859(3) 0.38621(17) 0.27826(15) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.6323(3) 0.44515(19) 0.19538(15) 0.0223(4) Uani 1 1 d . . . . .
C27 C 0.7641(3) 0.4999(2) 0.15087(15) 0.0236(5) Uani 1 1 d . . . . .
C28 C 0.8990(3) 0.47518(19) 0.20544(16) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.8516(3) 0.40450(18) 0.28285(15) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.9576(3) 0.3553(2) 0.35507(17) 0.0272(5) Uani 1 1 d . . . . .
H30A H 1.0420 0.4025 0.3596 0.041 Uiso 1 1 calc GR . . . .
H30B H 1.0058 0.2885 0.3418 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.8944 0.3427 0.4112 0.041 Uiso 1 1 calc GR . . . .
C31 C 1.0664(3) 0.5069(2) 0.18077(18) 0.0290(5) Uani 1 1 d . . . . .
H31A H 1.0647 0.5684 0.1337 0.044 Uiso 1 1 calc GR . . . .
H31B H 1.1296 0.4488 0.1599 0.044 Uiso 1 1 calc GR . . . .
H31C H 1.1144 0.5240 0.2325 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.7623(3) 0.5668(2) 0.06133(17) 0.0330(6) Uani 1 1 d . . . . .
H32A H 0.6551 0.5998 0.0517 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.7915 0.5231 0.0162 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.8392 0.6212 0.0574 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.4692(3) 0.4478(2) 0.16240(17) 0.0298(5) Uani 1 1 d . . . . .
H33A H 0.3928 0.4278 0.2123 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.4677 0.3986 0.1209 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.4397 0.5189 0.1323 0.045 Uiso 1 1 calc GR . . . .
C34 C 0.2461(5) 0.0656(4) 0.0690(3) 0.0640(11) Uani 1 1 d . . . . .
H34A H 0.2742 -0.0098 0.0751 0.096 Uiso 1 1 calc GR . . . .
H34B H 0.3341 0.1048 0.0374 0.096 Uiso 1 1 calc GR . . . .
H34C H 0.1493 0.0825 0.0357 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.2169(3) 0.0948(2) 0.15796(19) 0.0343(6) Uani 1 1 d . . . . .
O35 O 0.2288(3) 0.03187(17) 0.22535(15) 0.0444(5) Uani 1 1 d . . . . .
C36 C 0.1714(6) 0.2079(3) 0.1610(3) 0.0621(11) Uani 1 1 d . . . . .
H36A H 0.2468 0.2521 0.1229 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.1745 0.2205 0.2219 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.0633 0.2251 0.1404 0.093 Uiso 1 1 calc GR . . . .
P10 P 0.74383(9) 0.23936(6) 0.00888(5) 0.03615(16) Uani 1 1 d . U . . .
F11 F 0.8564(3) 0.13436(18) 0.02827(18) 0.0688(6) Uani 1 1 d . . . . .
F12 F 0.6366(4) 0.3442(2) -0.00967(19) 0.0837(9) Uani 1 1 d . . . . .
F13 F 0.7274(4) 0.2375(2) 0.11151(16) 0.0822(6) Uani 1 1 d . U . . .
F14 F 0.7730(4) 0.2427(2) -0.09444(16) 0.0770(6) Uani 1 1 d . U . . .
F15 F 0.5995(4) 0.1699(3) 0.0106(3) 0.1263(16) Uani 1 1 d . . . . .
F16 F 0.8976(4) 0.3051(2) 0.0053(2) 0.0892(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Rh1 2.3859(6) . ?
Rh1 N1 2.109(2) . ?
Rh1 N12 2.099(2) . ?
Rh1 C25 2.163(2) . ?
Rh1 C26 2.160(2) . ?
Rh1 C27 2.155(2) . ?
Rh1 C28 2.155(2) . ?
Rh1 C29 2.176(2) . ?
N1 C2 1.343(3) . ?
N1 C6 1.354(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.469(4) . ?
C7 C8 1.389(4) . ?
C7 N12 1.351(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 N12 1.346(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(4) . ?
C18 C19 1.481(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(3) . ?
C22 C23 1.400(3) . ?
C22 C25 1.471(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.449(3) . ?
C25 C29 1.436(3) . ?
C26 C27 1.429(3) . ?
C26 C33 1.486(3) . ?
C27 C28 1.439(3) . ?
C27 C32 1.495(3) . ?
C28 C29 1.424(3) . ?
C28 C31 1.499(3) . ?
C29 C30 1.495(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.486(4) . ?
C35 O35 1.208(4) . ?
C35 C36 1.497(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P10 F11 1.599(2) . ?
P10 F12 1.573(2) . ?
P10 F13 1.573(2) . ?
P10 F14 1.587(2) . ?
P10 F15 1.554(3) . ?
P10 F16 1.587(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 Cl1 87.46(6) . . ?
N1 Rh1 C25 106.56(8) . . ?
N1 Rh1 C26 97.86(8) . . ?
N1 Rh1 C27 123.16(9) . . ?
N1 Rh1 C28 161.68(9) . . ?
N1 Rh1 C29 141.91(8) . . ?
N12 Rh1 Cl1 88.18(6) . . ?
N12 Rh1 N1 76.63(8) . . ?
N12 Rh1 C25 161.15(9) . . ?
N12 Rh1 C26 122.45(9) . . ?
N12 Rh1 C27 97.20(9) . . ?
N12 Rh1 C28 106.25(9) . . ?
N12 Rh1 C29 141.46(8) . . ?
C25 Rh1 Cl1 110.38(6) . . ?
C25 Rh1 C29 38.65(8) . . ?
C26 Rh1 Cl1 149.35(7) . . ?
C26 Rh1 C25 39.18(9) . . ?
C26 Rh1 C29 64.94(9) . . ?
C27 Rh1 Cl1 149.35(7) . . ?
C27 Rh1 C25 65.21(9) . . ?
C27 Rh1 C26 38.68(9) . . ?
C27 Rh1 C28 39.00(9) . . ?
C27 Rh1 C29 64.81(9) . . ?
C28 Rh1 Cl1 110.56(7) . . ?
C28 Rh1 C25 64.91(9) . . ?
C28 Rh1 C26 65.03(9) . . ?
C28 Rh1 C29 38.38(9) . . ?
C29 Rh1 Cl1 92.50(6) . . ?
C2 N1 Rh1 124.47(16) . . ?
C2 N1 C6 119.1(2) . . ?
C6 N1 Rh1 116.39(16) . . ?
N1 C2 H2 118.9 . . ?
N1 C2 C3 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.2(2) . . ?
N1 C6 C7 114.9(2) . . ?
C5 C6 C7 123.8(2) . . ?
C8 C7 C6 123.5(2) . . ?
N12 C7 C6 114.9(2) . . ?
N12 C7 C8 121.5(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.9 . . ?
N12 C11 C10 122.1(3) . . ?
N12 C11 H11 118.9 . . ?
C7 N12 Rh1 116.83(16) . . ?
C11 N12 Rh1 124.24(17) . . ?
C11 N12 C7 118.9(2) . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C18 121.0(3) . . ?
C18 C13 H13 119.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.4(2) . . ?
C13 C18 C19 120.7(2) . . ?
C17 C18 C19 120.9(2) . . ?
C20 C19 C18 121.8(2) . . ?
C20 C19 C24 118.1(2) . . ?
C24 C19 C18 120.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 C25 122.9(2) . . ?
C23 C22 C25 118.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C22 C25 Rh1 129.39(16) . . ?
C26 C25 Rh1 70.28(13) . . ?
C26 C25 C22 124.4(2) . . ?
C29 C25 Rh1 71.17(13) . . ?
C29 C25 C22 127.7(2) . . ?
C29 C25 C26 107.6(2) . . ?
C25 C26 Rh1 70.54(12) . . ?
C25 C26 C33 126.1(2) . . ?
C27 C26 Rh1 70.48(13) . . ?
C27 C26 C25 107.9(2) . . ?
C27 C26 C33 126.1(2) . . ?
C33 C26 Rh1 124.68(17) . . ?
C26 C27 Rh1 70.84(13) . . ?
C26 C27 C28 108.0(2) . . ?
C26 C27 C32 125.4(2) . . ?
C28 C27 Rh1 70.52(13) . . ?
C28 C27 C32 126.5(2) . . ?
C32 C27 Rh1 126.43(18) . . ?
C27 C28 Rh1 70.48(13) . . ?
C27 C28 C31 126.2(2) . . ?
C29 C28 Rh1 71.61(12) . . ?
C29 C28 C27 108.4(2) . . ?
C29 C28 C31 125.1(2) . . ?
C31 C28 Rh1 129.43(17) . . ?
C25 C29 Rh1 70.17(12) . . ?
C25 C29 C30 125.9(2) . . ?
C28 C29 Rh1 70.01(13) . . ?
C28 C29 C25 108.2(2) . . ?
C28 C29 C30 125.8(2) . . ?
C30 C29 Rh1 126.90(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 C36 116.7(3) . . ?
O35 C35 C34 122.7(3) . . ?
O35 C35 C36 120.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F12 P10 F11 178.58(18) . . ?
F12 P10 F13 91.92(15) . . ?
F12 P10 F14 89.58(16) . . ?
F12 P10 F16 90.00(18) . . ?
F13 P10 F11 87.70(15) . . ?
F13 P10 F14 176.08(18) . . ?
F13 P10 F16 88.50(18) . . ?
F14 P10 F11 90.71(15) . . ?
F15 P10 F11 88.50(18) . . ?
F15 P10 F12 92.9(2) . . ?
F15 P10 F13 92.9(2) . . ?
F15 P10 F14 90.6(2) . . ?
F15 P10 F16 176.7(2) . . ?
F16 P10 F11 88.62(16) . . ?
F16 P10 F14 87.88(17) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C2 C3 -179.40(18) . . . . ?
Rh1 N1 C6 C5 178.80(19) . . . . ?
Rh1 N1 C6 C7 -4.2(3) . . . . ?
Rh1 C25 C26 C27 60.90(16) . . . . ?
Rh1 C25 C26 C33 -119.3(2) . . . . ?
Rh1 C25 C29 C28 -59.90(15) . . . . ?
Rh1 C25 C29 C30 121.8(2) . . . . ?
Rh1 C26 C27 C28 61.07(16) . . . . ?
Rh1 C26 C27 C32 -121.6(3) . . . . ?
Rh1 C27 C28 C29 61.95(15) . . . . ?
Rh1 C27 C28 C31 -125.1(2) . . . . ?
Rh1 C28 C29 C25 60.01(15) . . . . ?
Rh1 C28 C29 C30 -121.7(2) . . . . ?
N1 C2 C3 C4 0.1(4) . . . . ?
N1 C6 C7 C8 -177.5(2) . . . . ?
N1 C6 C7 N12 0.1(3) . . . . ?
C2 N1 C6 C5 -1.9(4) . . . . ?
C2 N1 C6 C7 175.0(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 N1 0.9(4) . . . . ?
C4 C5 C6 C7 -175.8(2) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 N12 177.0(2) . . . . ?
C6 N1 C2 C3 1.4(4) . . . . ?
C6 C7 C8 C9 176.9(3) . . . . ?
C6 C7 N12 Rh1 4.0(3) . . . . ?
C6 C7 N12 C11 -176.5(2) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C7 N12 Rh1 -178.2(2) . . . . ?
C8 C7 N12 C11 1.2(4) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 N12 0.5(4) . . . . ?
C10 C11 N12 Rh1 178.2(2) . . . . ?
C10 C11 N12 C7 -1.2(4) . . . . ?
N12 C7 C8 C9 -0.6(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C18 C19 C20 -148.7(2) . . . . ?
C13 C18 C19 C24 31.1(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C13 C18 C19 -179.0(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C16 C17 C18 C19 178.7(2) . . . . ?
C17 C18 C19 C20 31.8(4) . . . . ?
C17 C18 C19 C24 -148.4(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C18 C19 C20 C21 -179.4(2) . . . . ?
C18 C19 C24 C23 179.5(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C20 C21 C22 C25 178.5(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C21 C22 C25 Rh1 -36.5(3) . . . . ?
C21 C22 C25 C26 -128.3(3) . . . . ?
C21 C22 C25 C29 59.7(3) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C22 C25 C26 Rh1 124.9(2) . . . . ?
C22 C25 C26 C27 -174.2(2) . . . . ?
C22 C25 C26 C33 5.6(4) . . . . ?
C22 C25 C29 Rh1 -125.7(2) . . . . ?
C22 C25 C29 C28 174.4(2) . . . . ?
C22 C25 C29 C30 -3.9(4) . . . . ?
C23 C22 C25 Rh1 142.9(2) . . . . ?
C23 C22 C25 C26 51.1(3) . . . . ?
C23 C22 C25 C29 -120.9(3) . . . . ?
C24 C19 C20 C21 0.8(4) . . . . ?
C25 C22 C23 C24 -178.3(2) . . . . ?
C25 C26 C27 Rh1 -60.94(15) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C25 C26 C27 C32 177.4(2) . . . . ?
C26 C25 C29 Rh1 61.20(15) . . . . ?
C26 C25 C29 C28 1.3(2) . . . . ?
C26 C25 C29 C30 -177.0(2) . . . . ?
C26 C27 C28 Rh1 -61.27(16) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C31 173.6(2) . . . . ?
C27 C28 C29 Rh1 -61.23(16) . . . . ?
C27 C28 C29 C25 -1.2(3) . . . . ?
C27 C28 C29 C30 177.1(2) . . . . ?
C29 C25 C26 Rh1 -61.77(15) . . . . ?
C29 C25 C26 C27 -0.9(3) . . . . ?
C29 C25 C26 C33 178.9(2) . . . . ?
C31 C28 C29 Rh1 125.8(2) . . . . ?
C31 C28 C29 C25 -174.2(2) . . . . ?
C31 C28 C29 C30 4.1(4) . . . . ?
C32 C27 C28 Rh1 121.5(3) . . . . ?
C32 C27 C28 C29 -176.6(2) . . . . ?
C32 C27 C28 C31 -3.7(4) . . . . ?
C33 C26 C27 Rh1 119.2(2) . . . . ?
C33 C26 C27 C28 -179.7(2) . . . . ?
C33 C26 C27 C32 -2.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_js15
_audit_block_doi                 10.5517/ccdc.csd.cc1jnp2y
_database_code_depnum_ccdc_archive 'CCDC 1420050'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jinorgbio.2015.10.008 2015
2 10.1039/C7SC05058E 2018
_audit_update_record             
;
2015-08-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2014-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Cl N2 Rh, F6 P, C3 H6 O'
_chemical_formula_sum            'C36 H39 Cl F6 N2 O P Rh'
_chemical_formula_weight         799.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 F P Rh'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0233(4)
_cell_length_b                   28.1842(13)
_cell_length_c                   16.1096(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.393(4)
_cell_angle_gamma                90
_cell_volume                     3632.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5345
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9000
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.765
_diffrn_reflns_theta_min         2.512
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1417
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4141  -99.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4141  -38.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   -9.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       13.4141  -38.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   27.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.1954  -99.0000 -180.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0381038000
_diffrn_orient_matrix_UB_12      0.0187478000
_diffrn_orient_matrix_UB_13      0.0239180000
_diffrn_orient_matrix_UB_21      0.0222665000
_diffrn_orient_matrix_UB_22      -0.0161376000
_diffrn_orient_matrix_UB_23      0.0327678000
_diffrn_orient_matrix_UB_31      0.0769115000
_diffrn_orient_matrix_UB_32      -0.0046156000
_diffrn_orient_matrix_UB_33      -0.0174441000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6489
_reflns_number_total             9993
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.041
_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)+(0.0851P)²+7.4806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;

The PF6 was very disordered. The PF6 was simply modlelled as
dioredered over two positions by a rotation about P10.
The occupancy was fixed at 50:50 and the fluorines were refined
isotropically.
DFIX and DANG restraints were used on both parts to give them appropriate
P-F and F-F bond distances and angles.
The thermal ellipsoids of the solvent acetone where large and cigar shaped 
and were refined with a SIMU restraint
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P10-F11 = P10-F12 = P10-F13 = P10-F14 = P10-F15 = P10-F16
 1.6 with sigma of 0.02
 P10-F11A = P10-F12A = P10-F13A = P10-F14A = P10-F15A = P10-F16A
 1.6 with sigma of 0.02
 F11-F13 = F11-F14 = F11-F15 = F11-F16
 2.26 with sigma of 0.04
 F12-F13 = F12-F14 = F12-F15 = F12-F16
 2.26 with sigma of 0.04
 F13-F15 = F13-F16 = F14-F15 = F14-F16
 2.26 with sigma of 0.04
 F11A-F13A = F11A-F14A = F11A-F15A = F11A-F16A
 2.26 with sigma of 0.04
 F12A-F13A = F12A-F14A = F12A-F15A = F12A-F16A
 2.26 with sigma of 0.04
 F13A-F15A = F13A-F16A = F14A-F15A = F14A-F16A
 2.26 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim O37: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
4. Others
 Fixed Sof: F11(0.5) F12(0.5) F13(0.5) F14(0.5) F15(0.5) F16(0.5) F11A(0.5)
 F12A(0.5) F13A(0.5) F14A(0.5) F15A(0.5) F16A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.67880(15) 0.54818(4) 0.38864(8) 0.0310(3) Uani 1 1 d . . . . .
N1 N 1.0325(5) 0.57071(15) 0.3449(2) 0.0256(8) Uani 1 1 d . . . . .
Rh1 Rh 0.83304(4) 0.61783(2) 0.35971(2) 0.02233(12) Uani 1 1 d . . . . .
C2 C 1.0733(6) 0.55200(19) 0.2728(3) 0.0304(11) Uani 1 1 d . . . . .
H2 H 1.0209 0.5641 0.2223 0.036 Uiso 1 1 calc R . . . .
C3 C 1.1881(6) 0.51605(19) 0.2690(3) 0.0306(11) Uani 1 1 d . . . . .
H3 H 1.2126 0.5036 0.2165 0.037 Uiso 1 1 calc R . . . .
C4 C 1.2687(6) 0.49782(18) 0.3415(3) 0.0289(10) Uani 1 1 d . . . . .
C5 C 1.2288(6) 0.51787(17) 0.4162(3) 0.0258(10) Uani 1 1 d . . . . .
H5 H 1.2820 0.5067 0.4672 0.031 Uiso 1 1 calc R . . . .
C6 C 1.1119(5) 0.55406(16) 0.4167(3) 0.0226(9) Uani 1 1 d . . . . .
C7 C 1.0596(6) 0.57617(17) 0.4932(3) 0.0240(9) Uani 1 1 d . . . . .
C8 C 1.1246(6) 0.56311(17) 0.5723(3) 0.0259(10) Uani 1 1 d . . . . .
H8 H 1.2073 0.5390 0.5785 0.031 Uiso 1 1 calc R . . . .
C9 C 1.0699(6) 0.58501(17) 0.6423(3) 0.0257(10) Uani 1 1 d . . . . .
C10 C 0.9476(6) 0.62020(18) 0.6296(3) 0.0275(10) Uani 1 1 d . . . . .
H10 H 0.9058 0.6361 0.6757 0.033 Uiso 1 1 calc R . . . .
C11 C 0.8884(6) 0.63157(17) 0.5498(3) 0.0255(10) Uani 1 1 d . . . . .
H11 H 0.8055 0.6556 0.5422 0.031 Uiso 1 1 calc R . . . .
N12 N 0.9422(5) 0.61038(14) 0.4818(2) 0.0236(8) Uani 1 1 d . . . . .
C13 C 1.1410(7) 0.5718(2) 0.7279(3) 0.0352(12) Uani 1 1 d . . . . .
H13A H 1.1789 0.5387 0.7280 0.053 Uiso 1 1 calc GR . . . .
H13B H 1.0548 0.5754 0.7674 0.053 Uiso 1 1 calc GR . . . .
H13C H 1.2358 0.5926 0.7444 0.053 Uiso 1 1 calc GR . . . .
C14 C 1.3944(6) 0.45801(19) 0.3394(4) 0.0365(12) Uani 1 1 d . . . . .
H14A H 1.3467 0.4321 0.3046 0.055 Uiso 1 1 calc GR . . . .
H14B H 1.4219 0.4463 0.3961 0.055 Uiso 1 1 calc GR . . . .
H14C H 1.4960 0.4698 0.3163 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.2398(7) 0.70132(19) 0.6951(3) 0.0348(12) Uani 1 1 d . . . . .
H15 H 0.3285 0.6797 0.7088 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1171(8) 0.7085(2) 0.7502(3) 0.0410(14) Uani 1 1 d . . . . .
H16 H 0.1236 0.6923 0.8020 0.049 Uiso 1 1 calc R . . . .
C17 C -0.0147(8) 0.7391(2) 0.7299(4) 0.0467(15) Uani 1 1 d . . . . .
H17 H -0.1015 0.7426 0.7664 0.056 Uiso 1 1 calc R . . . .
C18 C -0.0199(7) 0.7643(2) 0.6570(4) 0.0437(14) Uani 1 1 d . . . . .
H18 H -0.1088 0.7859 0.6441 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1054(7) 0.7585(2) 0.6011(3) 0.0379(13) Uani 1 1 d . . . . .
H19 H 0.1025 0.7766 0.5513 0.045 Uiso 1 1 calc R . . . .
C20 C 0.2327(6) 0.72602(18) 0.6195(3) 0.0303(11) Uani 1 1 d . . . . .
C21 C 0.3513(6) 0.71409(19) 0.5551(3) 0.0296(11) Uani 1 1 d . . . . .
C22 C 0.3834(6) 0.66657(18) 0.5385(3) 0.0307(11) Uani 1 1 d . . . . .
H22 H 0.3360 0.6425 0.5706 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4837(6) 0.65413(18) 0.4758(3) 0.0305(11) Uani 1 1 d . . . . .
H23 H 0.5031 0.6216 0.4644 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5565(6) 0.68936(18) 0.4292(3) 0.0271(10) Uani 1 1 d . . . . .
C25 C 0.5265(7) 0.73651(18) 0.4473(3) 0.0334(12) Uani 1 1 d . . . . .
H25 H 0.5770 0.7607 0.4168 0.040 Uiso 1 1 calc R . . . .
C26 C 0.4241(7) 0.74878(19) 0.5091(3) 0.0338(12) Uani 1 1 d . . . . .
H26 H 0.4037 0.7813 0.5201 0.041 Uiso 1 1 calc R . . . .
C27 C 0.6633(6) 0.67652(17) 0.3610(3) 0.0270(10) Uani 1 1 d . . . . .
C28 C 0.8287(6) 0.69436(17) 0.3500(3) 0.0269(10) Uani 1 1 d . . . . .
C29 C 0.8822(6) 0.67480(19) 0.2743(3) 0.0310(11) Uani 1 1 d . . . . .
C30 C 0.7496(6) 0.64483(19) 0.2377(3) 0.0282(10) Uani 1 1 d . . . . .
C31 C 0.6142(6) 0.64678(18) 0.2892(3) 0.0271(10) Uani 1 1 d . . . . .
C32 C 0.4485(6) 0.6229(2) 0.2715(3) 0.0352(12) Uani 1 1 d . . . . .
H32A H 0.4660 0.5893 0.2595 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.3882 0.6380 0.2232 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.3827 0.6259 0.3200 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.7460(8) 0.6198(2) 0.1556(3) 0.0421(14) Uani 1 1 d . . . . .
H33A H 0.8587 0.6195 0.1360 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.6698 0.6365 0.1151 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.7073 0.5872 0.1621 0.063 Uiso 1 1 calc GR . . . .
C34 C 1.0432(7) 0.6853(2) 0.2372(4) 0.0416(14) Uani 1 1 d . . . . .
H34A H 1.1328 0.6886 0.2817 0.062 Uiso 1 1 calc GR . . . .
H34B H 1.0324 0.7150 0.2054 0.062 Uiso 1 1 calc GR . . . .
H34C H 1.0701 0.6594 0.2000 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.9280(7) 0.72739(19) 0.4062(3) 0.0374(12) Uani 1 1 d . . . . .
H35A H 0.8883 0.7257 0.4622 0.056 Uiso 1 1 calc GR . . . .
H35B H 0.9150 0.7598 0.3849 0.056 Uiso 1 1 calc GR . . . .
H35C H 1.0462 0.7184 0.4086 0.056 Uiso 1 1 calc GR . . . .
C36 C 1.196(2) 0.5482(6) -0.0249(8) 0.160(4) Uani 1 1 d . U . . .
H36A H 1.2926 0.5281 -0.0091 0.240 Uiso 1 1 calc GR . . . .
H36B H 1.2021 0.5595 -0.0821 0.240 Uiso 1 1 calc GR . . . .
H36C H 1.0928 0.5298 -0.0213 0.240 Uiso 1 1 calc GR . . . .
C37 C 1.1945(16) 0.5881(6) 0.0306(7) 0.127(3) Uani 1 1 d . U . . .
O37 O 1.1735(9) 0.5892(3) 0.1004(4) 0.119(2) Uani 1 1 d . U . . .
C38 C 1.2070(17) 0.6322(5) -0.0183(8) 0.142(4) Uani 1 1 d . U . . .
H38A H 1.3235 0.6373 -0.0306 0.213 Uiso 1 1 calc GR . . . .
H38B H 1.1692 0.6592 0.0138 0.213 Uiso 1 1 calc GR . . . .
H38C H 1.1367 0.6295 -0.0706 0.213 Uiso 1 1 calc GR . . . .
P10 P 0.3179(3) 0.36815(8) 0.12586(13) 0.0631(5) Uani 1 1 d D . . . .
F11 F 0.2112(11) 0.4120(3) 0.1626(6) 0.075(3) Uiso 0.5 1 d D . P A 1
F12 F 0.4214(19) 0.3280(5) 0.0917(10) 0.141(6) Uiso 0.5 1 d D . P A 1
F13 F 0.3608(14) 0.3532(4) 0.2265(6) 0.104(3) Uiso 0.5 1 d D . P A 1
F14 F 0.2813(19) 0.3910(5) 0.0385(7) 0.132(5) Uiso 0.5 1 d D . P A 1
F15 F 0.4646(13) 0.4048(4) 0.1479(7) 0.095(3) Uiso 0.5 1 d D . P A 1
F16 F 0.1516(14) 0.3383(4) 0.1231(8) 0.116(4) Uiso 0.5 1 d D . P A 1
F11A F 0.4821(15) 0.3680(5) 0.1797(8) 0.131(5) Uiso 0.5 1 d D . P A 2
F12A F 0.1729(18) 0.3673(6) 0.0476(8) 0.144(5) Uiso 0.5 1 d D . P A 2
F13A F 0.4088(17) 0.3439(5) 0.0510(8) 0.125(5) Uiso 0.5 1 d D . P A 2
F14A F 0.1923(14) 0.3835(4) 0.1830(7) 0.103(4) Uiso 0.5 1 d D . P A 2
F15A F 0.375(3) 0.4184(5) 0.0949(13) 0.206(8) Uiso 0.5 1 d D . P A 2
F16A F 0.287(2) 0.3113(4) 0.1434(9) 0.153(6) Uiso 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Rh1 2.3855(13) . ?
N1 Rh1 2.107(4) . ?
N1 C2 1.339(6) . ?
N1 C6 1.361(6) . ?
Rh1 N12 2.101(4) . ?
Rh1 C27 2.144(5) . ?
Rh1 C28 2.163(5) . ?
Rh1 C29 2.170(5) . ?
Rh1 C30 2.165(5) . ?
Rh1 C31 2.175(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 C5 1.389(7) . ?
C4 C14 1.510(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 C7 1.470(6) . ?
C7 C8 1.390(6) . ?
C7 N12 1.350(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 C10 1.399(7) . ?
C9 C13 1.499(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9500 . ?
C11 N12 1.348(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.390(7) . ?
C15 C20 1.400(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 C21 1.499(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(7) . ?
C24 C25 1.386(7) . ?
C24 C27 1.488(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.443(7) . ?
C27 C31 1.458(7) . ?
C28 C29 1.434(7) . ?
C28 C35 1.487(7) . ?
C29 C30 1.447(7) . ?
C29 C34 1.495(7) . ?
C30 C31 1.418(7) . ?
C30 C33 1.496(7) . ?
C31 C32 1.498(7) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.437(18) . ?
C37 O37 1.150(10) . ?
C37 C38 1.479(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
P10 F11 1.639(8) . ?
P10 F12 1.531(12) . ?
P10 F13 1.684(10) . ?
P10 F14 1.555(11) . ?
P10 F15 1.587(10) . ?
P10 F16 1.575(10) . ?
P10 F11A 1.521(11) . ?
P10 F12A 1.649(12) . ?
P10 F13A 1.609(11) . ?
P10 F14A 1.481(10) . ?
P10 F15A 1.578(14) . ?
P10 F16A 1.650(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 Rh1 125.8(3) . . ?
C2 N1 C6 118.2(4) . . ?
C6 N1 Rh1 115.5(3) . . ?
N1 Rh1 Cl1 85.03(11) . . ?
N1 Rh1 C27 167.42(17) . . ?
N1 Rh1 C28 128.95(17) . . ?
N1 Rh1 C29 102.60(17) . . ?
N1 Rh1 C30 107.65(16) . . ?
N1 Rh1 C31 140.07(17) . . ?
N12 Rh1 Cl1 85.43(11) . . ?
N12 Rh1 N1 77.12(15) . . ?
N12 Rh1 C27 106.72(17) . . ?
N12 Rh1 C28 99.83(16) . . ?
N12 Rh1 C29 125.76(18) . . ?
N12 Rh1 C30 164.24(17) . . ?
N12 Rh1 C31 142.01(17) . . ?
C27 Rh1 Cl1 107.07(14) . . ?
C27 Rh1 C28 39.14(18) . . ?
C27 Rh1 C29 65.28(18) . . ?
C27 Rh1 C30 65.51(18) . . ?
C27 Rh1 C31 39.45(19) . . ?
C28 Rh1 Cl1 146.00(13) . . ?
C28 Rh1 C29 38.65(19) . . ?
C28 Rh1 C30 65.27(19) . . ?
C28 Rh1 C31 65.18(18) . . ?
C29 Rh1 Cl1 148.74(14) . . ?
C29 Rh1 C31 64.53(18) . . ?
C30 Rh1 Cl1 109.73(14) . . ?
C30 Rh1 C29 39.01(19) . . ?
C30 Rh1 C31 38.13(18) . . ?
C31 Rh1 Cl1 90.04(14) . . ?
N1 C2 H2 118.7 . . ?
N1 C2 C3 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C14 121.6(5) . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C14 121.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 121.4(4) . . ?
N1 C6 C7 114.9(4) . . ?
C5 C6 C7 123.6(4) . . ?
C8 C7 C6 123.0(4) . . ?
N12 C7 C6 115.4(4) . . ?
N12 C7 C8 121.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 117.3(4) . . ?
C8 C9 C13 121.1(4) . . ?
C10 C9 C13 121.6(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 118.4 . . ?
N12 C11 C10 123.3(4) . . ?
N12 C11 H11 118.4 . . ?
C7 N12 Rh1 115.8(3) . . ?
C11 N12 Rh1 125.5(3) . . ?
C11 N12 C7 118.0(4) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C20 120.0(5) . . ?
C20 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C21 120.3(5) . . ?
C19 C20 C15 119.7(5) . . ?
C19 C20 C21 119.7(5) . . ?
C22 C21 C20 119.0(5) . . ?
C26 C21 C20 121.9(5) . . ?
C26 C21 C22 119.0(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 120.7(4) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C27 120.5(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C24 C27 Rh1 126.7(3) . . ?
C28 C27 Rh1 71.1(3) . . ?
C28 C27 C24 126.4(4) . . ?
C28 C27 C31 107.3(4) . . ?
C31 C27 Rh1 71.4(3) . . ?
C31 C27 C24 126.1(4) . . ?
C27 C28 Rh1 69.7(3) . . ?
C27 C28 C35 126.8(5) . . ?
C29 C28 Rh1 71.0(3) . . ?
C29 C28 C27 108.0(4) . . ?
C29 C28 C35 125.3(5) . . ?
C35 C28 Rh1 125.1(3) . . ?
C28 C29 Rh1 70.4(3) . . ?
C28 C29 C30 108.2(4) . . ?
C28 C29 C34 126.0(5) . . ?
C30 C29 Rh1 70.3(3) . . ?
C30 C29 C34 125.7(5) . . ?
C34 C29 Rh1 127.3(4) . . ?
C29 C30 Rh1 70.7(3) . . ?
C29 C30 C33 126.7(5) . . ?
C31 C30 Rh1 71.3(3) . . ?
C31 C30 C29 108.1(4) . . ?
C31 C30 C33 124.9(5) . . ?
C33 C30 Rh1 128.3(4) . . ?
C27 C31 Rh1 69.1(3) . . ?
C27 C31 C32 126.2(4) . . ?
C30 C31 Rh1 70.6(3) . . ?
C30 C31 C27 108.3(4) . . ?
C30 C31 C32 125.4(5) . . ?
C32 C31 Rh1 126.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C36 C37 C38 108.8(10) . . ?
O37 C37 C36 129.6(15) . . ?
O37 C37 C38 121.3(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F11 P10 F13 85.1(5) . . ?
F12 P10 F11 178.6(7) . . ?
F12 P10 F13 94.9(7) . . ?
F12 P10 F14 92.9(8) . . ?
F12 P10 F15 98.5(7) . . ?
F12 P10 F16 94.4(8) . . ?
F14 P10 F11 86.9(6) . . ?
F14 P10 F13 170.0(7) . . ?
F14 P10 F15 91.0(7) . . ?
F14 P10 F16 95.5(7) . . ?
F15 P10 F11 80.1(5) . . ?
F15 P10 F13 81.6(6) . . ?
F16 P10 F11 87.1(6) . . ?
F16 P10 F13 90.2(6) . . ?
F16 P10 F15 165.3(6) . . ?
F11A P10 F12A 164.9(8) . . ?
F11A P10 F13A 90.2(7) . . ?
F11A P10 F15A 85.6(9) . . ?
F11A P10 F16A 92.0(8) . . ?
F12A P10 F16A 90.6(8) . . ?
F13A P10 F12A 75.8(7) . . ?
F13A P10 F16A 78.4(7) . . ?
F14A P10 F11A 104.3(7) . . ?
F14A P10 F12A 90.3(7) . . ?
F14A P10 F13A 163.6(7) . . ?
F14A P10 F15A 99.3(8) . . ?
F14A P10 F16A 93.3(7) . . ?
F15A P10 F12A 88.6(9) . . ?
F15A P10 F13A 89.2(9) . . ?
F15A P10 F16A 167.4(9) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
