# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ljw-378_scale
_database_code_depnum_ccdc_archive 'CCDC 2222022'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end


_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 N2 P2 Rh, C6 H6'
_chemical_formula_sum            'C51 H41 N2 P2 Rh'
_chemical_formula_weight         846.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H41 N2 P2 Rh'
_chemical_oxdiff_usercomment     benzene/pent
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'
N N 0.0311 0.0180 '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      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                   9.81730(10)
_cell_length_b                   25.6987(3)
_cell_length_c                   16.1102(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0220(10)
_cell_angle_gamma                90
_cell_volume                     4033.99(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18307
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5450
_cell_measurement_theta_min      4.8480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 2 0.0653
0 -16 -2 0.0567
-3 4 -8 0.1189
3 -7 7 0.1508
0 9 -9 0.0413
0 -9 9 0.0572
-5 4 7 0.1631
5 -4 -7 0.1786
0 5 10 0.0559
0 -5 -10 0.0384
-6 -5 0 0.1826
4 12 -3 0.1411

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.095
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1140 16.4278 1.8414 0.1769 0.7465 0.6415
-0.1669 -16.1869 -2.4808 -0.1886 -0.7948 -0.5768
-3.4389 3.8526 -7.7109 -0.1332 -0.5490 0.8252
3.3317 -6.9048 7.0625 0.0937 0.3830 -0.9190
0.1015 9.3918 -8.5899 -0.5397 -0.0451 0.8406
-0.1836 -9.2636 8.6566 0.5528 0.0461 -0.8320
-4.8940 4.1143 7.1167 0.9766 0.0774 0.2006
4.9195 -4.2834 -7.0222 -0.9736 -0.0771 -0.2148
-0.0145 4.8233 9.9421 0.6580 0.6959 -0.2878
0.0417 -4.9580 -9.9217 -0.6598 -0.6978 0.2787
-6.0152 -5.3758 0.4904 0.6372 -0.7436 0.2026
4.0878 12.1695 -3.2677 -0.5989 0.7013 0.3866

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -77.00   1.00    1.00    --  -36.95 -38.00  60.00   26
  2  ω    -44.00 -18.00   1.00    1.00    --  -36.95 -38.00  60.00   26
  3  ω      9.00  76.00   1.00    1.00    --   36.95 -99.00-150.00   67
  4  ω     65.00  90.00   1.00    1.00    --   36.95-125.00-180.00   25
  5  ω     20.00 104.00   1.00    1.00    --   36.95  38.00  30.00   84
  6  ω     35.00  99.00   1.00    1.00    --   36.95  57.00 -60.00   64
  7  ω     39.00  64.00   1.00    1.00    --   36.95 -77.00 150.00   25
  8  ω     39.00  86.00   1.00    1.00    --   36.95-125.00  90.00   47
  9  ω     51.00  76.00   1.00    1.00    --   36.95 -99.00  60.00   25
 10  ω     10.00  36.00   1.00    1.00    --   36.95 -99.00  60.00   26
 11  ω    -15.00  23.00   1.00    1.00    --   36.95 -77.00 150.00   38
 12  ω    101.00 144.00   1.00    2.50    --  111.00 178.00 120.00   43
 13  ω     66.00  94.00   1.00    2.50    --  111.00 178.00 120.00   28
 14  ω     41.00 135.00   1.00    2.50    --  111.00 -25.00   0.00   94
 15  ω    115.00 141.00   1.00    2.50    --  111.00 111.00 -90.00   26
 16  ω     43.00 105.00   1.00    2.50    --  111.00 -50.00   0.00   62
 17  ω    105.00 162.00   1.00    2.50    --  111.00  77.00   0.00   57
 18  ω     61.00  87.00   1.00    2.50    --  111.00 -92.00 120.00   26
 19  ω     72.00 172.00   1.00    2.50    --  111.00  12.00   0.00  100
 20  ω    119.00 149.00   1.00    2.50    --  111.00 -12.00 -60.00   30
 21  ω    118.00 157.00   1.00    2.50    --  111.00  25.00  60.00   39
 22  ω     54.00  81.00   1.00    2.50    --  111.00 -50.00-120.00   27
 23  ω     54.00  80.00   1.00    2.50    --  111.00 -12.00 -60.00   26
 24  ω     46.00  81.00   1.00    2.50    --  111.00 -92.00  30.00   35
 25  ω    150.00 178.00   1.00    2.50    --  111.00  38.00  30.00   28
 26  ω    152.00 177.00   1.00    2.50    --  111.00 111.00 -90.00   25
 27  ω     99.00 124.00   1.00    2.50    --  111.00  38.00  30.00   25
 28  ω     92.00 125.00   1.00    2.50    --  111.00 -38.00-150.00   33
 29  ω     56.00  82.00   1.00    2.50    --  111.00 -92.00 -60.00   26
 30  ω     64.00 100.00   1.00    2.50    --  111.00 -92.00  60.00   36
 31  ω     45.00  70.00   1.00    2.50    --  111.00 -12.00 120.00   25
 32  ω     75.00 100.00   1.00    2.50    --  111.00 -56.00-164.00   25
 33  ω    119.00 145.00   1.00    2.50    --  111.00 178.00-120.00   26
 34  ω     43.00  79.00   1.00    2.50    --  111.00 -38.00-150.00   36
 35  ω    118.00 143.00   1.00    2.50    --  111.00 -12.00 120.00   25
 36  ω     81.00 106.00   1.00    2.50    --  111.00-111.00   0.00   25
 37  ω    149.00 174.00   1.00    2.50    --  111.00 111.00  90.00   25
 38  ω     85.00 127.00   1.00    2.50    --  111.00 178.00 -30.00   42
 39  ω     44.00 104.00   1.00    2.50    --  111.00 -92.00-150.00   60
 40  ω    102.00 140.00   1.00    2.50    --  111.00  38.00 -60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1031547000
_diffrn_orient_matrix_UB_12      0.0028005000
_diffrn_orient_matrix_UB_13      0.0646718000
_diffrn_orient_matrix_UB_21      0.0916280000
_diffrn_orient_matrix_UB_22      0.0404136000
_diffrn_orient_matrix_UB_23      0.0505221000
_diffrn_orient_matrix_UB_31      -0.0772678000
_diffrn_orient_matrix_UB_32      0.0441700000
_diffrn_orient_matrix_UB_33      -0.0504845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             7932
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.052
_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)+(0.0536P)²+6.1365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C49) = Uanis(C48) = Uanis(C47) = Uanis(C46) = Uanis(C51) = Uanis(C50)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C41(H41), C19(H19), C18(H18), C23(H23), C27(H27), C14(H14),
 C15(H15), C24(H24), C11(H11), C29(H29), C39(H39), C9(H9), C37(H37), C33(H33),
 C7(H7), C17(H17), C25(H25), C38(H38), C45(H45), C42(H42), C10(H10), C26(H26),
 C35(H35), C43(H43), C44(H44), C36(H36), C8(H8), C32(H32), C30(H30), C31(H31),
 C48(H48), C51(H51), C47(H47), C46(H46), C49(H49), C50(H50)
;
_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
Rh01 Rh 0.73809(2) 0.35583(2) 0.61679(2) 0.01967(7) Uani 1 1 d . . . . .
P1 P 0.82946(7) 0.33377(2) 0.50162(4) 0.01975(13) Uani 1 1 d . . . . .
P2 P 0.65277(7) 0.39799(3) 0.71934(4) 0.02165(14) Uani 1 1 d . . . . .
N2 N 0.6752(2) 0.46891(8) 0.59789(13) 0.0216(4) Uani 1 1 d . . . . .
N1 N 0.8101(2) 0.43862(8) 0.49964(13) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.7437(3) 0.42734(10) 0.56855(16) 0.0211(5) Uani 1 1 d . . . . .
C40 C 0.5005(3) 0.38142(11) 0.76822(17) 0.0274(6) Uani 1 1 d . . . . .
C12 C 0.8156(3) 0.48789(10) 0.46241(16) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.6585(3) 0.51796(10) 0.55921(16) 0.0227(5) Uani 1 1 d . . . . .
C13 C 0.8959(3) 0.49846(11) 0.39973(18) 0.0288(6) Uani 1 1 d . . . . .
H13 H 0.954918 0.473182 0.383318 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9832(3) 0.29439(10) 0.49880(16) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.7332(3) 0.52780(10) 0.49109(16) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.6195(3) 0.19072(11) 0.70256(17) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.7107(3) 0.28222(10) 0.65978(16) 0.0245(5) Uani 1 1 d . . . . .
C41 C 0.4418(3) 0.33265(12) 0.75682(19) 0.0315(6) Uani 1 1 d . . . . .
H41 H 0.482462 0.307531 0.726337 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7111(3) 0.30885(11) 0.41467(17) 0.0258(5) Uani 1 1 d . . . . .
C19 C 0.5753(3) 0.55646(11) 0.58600(18) 0.0273(6) Uani 1 1 d . . . . .
H19 H 0.524399 0.550091 0.629962 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7269(3) 0.57753(11) 0.45206(18) 0.0277(6) Uani 1 1 d . . . . .
C18 C 0.5685(3) 0.60546(11) 0.5461(2) 0.0327(6) Uani 1 1 d . . . . .
H18 H 0.512304 0.631148 0.564215 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6769(3) 0.23977(11) 0.68143(18) 0.0290(6) Uani 1 1 d . . . . .
C23 C 1.0290(3) 0.27982(11) 0.42365(17) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.976343 0.287593 0.373197 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0619(3) 0.28215(11) 0.57395(17) 0.0287(6) Uani 1 1 d . . . . .
H27 H 1.031372 0.291386 0.624337 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7782(3) 0.41618(11) 0.80769(16) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.8882(3) 0.54763(12) 0.36076(19) 0.0336(6) Uani 1 1 d . . . . .
H14 H 0.940870 0.554126 0.317661 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5996(3) 0.46024(10) 0.66958(16) 0.0238(5) Uani 1 1 d . . . . .
H5A H 0.501765 0.459662 0.651091 0.029 Uiso 1 1 calc R U . . .
H5B H 0.618048 0.488348 0.709557 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8898(3) 0.39699(10) 0.46691(17) 0.0243(5) Uani 1 1 d . . . . .
H4A H 0.986330 0.401377 0.486990 0.029 Uiso 1 1 calc R U . . .
H4B H 0.879001 0.398381 0.406292 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8049(3) 0.58601(11) 0.38495(19) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.799541 0.617817 0.357200 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1523(3) 0.25385(12) 0.42377(18) 0.0331(6) Uani 1 1 d . . . . .
H24 H 1.182443 0.244117 0.373482 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6824(3) 0.15738(12) 0.76432(19) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.766646 0.166455 0.793592 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6960(4) 0.32920(15) 0.3343(2) 0.0409(7) Uani 1 1 d . . . . .
H29 H 0.751964 0.356472 0.321227 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8592(3) 0.46053(13) 0.80699(19) 0.0332(6) Uani 1 1 d . . . . .
H39 H 0.845501 0.483344 0.761925 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4961(4) 0.09631(13) 0.7397(2) 0.0375(7) Uani 1 1 d . . . . .
H9 H 0.455586 0.065004 0.752055 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9840(3) 0.43765(14) 0.9394(2) 0.0393(7) Uani 1 1 d . . . . .
H37 H 1.051756 0.444976 0.983395 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6269(3) 0.26782(12) 0.4325(2) 0.0355(7) Uani 1 1 d . . . . .
H33 H 0.635216 0.253758 0.486028 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4925(3) 0.17495(13) 0.6605(2) 0.0377(7) Uani 1 1 d . . . . .
H7 H 0.447927 0.196418 0.619303 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6422(3) 0.61611(11) 0.4815(2) 0.0335(6) Uani 1 1 d . . . . .
H17 H 0.636630 0.648883 0.456888 0.040 Uiso 1 1 calc R U . . .
C25 C 1.2309(3) 0.24235(13) 0.4988(2) 0.0347(7) Uani 1 1 d . . . . .
H25 H 1.314387 0.225232 0.498784 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9606(3) 0.47116(14) 0.8730(2) 0.0402(7) Uani 1 1 d . . . . .
H38 H 1.012906 0.501269 0.872039 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4394(4) 0.41865(14) 0.8146(2) 0.0454(9) Uani 1 1 d . . . . .
H45 H 0.479750 0.451246 0.823421 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3213(3) 0.32117(13) 0.7912(2) 0.0374(7) Uani 1 1 d . . . . .
H42 H 0.282378 0.288228 0.784113 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6204(3) 0.11091(12) 0.7823(2) 0.0358(7) Uani 1 1 d . . . . .
H10 H 0.663459 0.089287 0.823808 0.043 Uiso 1 1 calc R U . . .
C26 C 1.1855(3) 0.25631(13) 0.57412(19) 0.0357(7) Uani 1 1 d . . . . .
H26 H 1.238057 0.248283 0.624481 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8037(4) 0.38253(13) 0.8750(2) 0.0408(7) Uani 1 1 d . . . . .
H35 H 0.751431 0.352443 0.876581 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2598(4) 0.35843(14) 0.8357(2) 0.0415(8) Uani 1 1 d . . . . .
H43 H 0.178841 0.350783 0.857697 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3186(4) 0.40728(16) 0.8476(3) 0.0513(10) Uani 1 1 d . . . . .
H44 H 0.277234 0.432434 0.877598 0.062 Uiso 1 1 calc R U . . .
C36 C 0.9065(4) 0.39305(14) 0.9404(2) 0.0465(8) Uani 1 1 d . . . . .
H36 H 0.922777 0.369900 0.984897 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4323(4) 0.12863(16) 0.6784(2) 0.0436(8) Uani 1 1 d . . . . .
H8 H 0.348492 0.119056 0.649162 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5304(3) 0.24780(16) 0.3704(3) 0.0499(10) Uani 1 1 d . . . . .
H32 H 0.475263 0.220020 0.382257 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5978(4) 0.30908(19) 0.2729(2) 0.0562(11) Uani 1 1 d . . . . .
H30 H 0.588111 0.323127 0.219290 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5164(4) 0.26916(19) 0.2910(3) 0.0571(12) Uani 1 1 d . . . . .
H31 H 0.450737 0.256029 0.249881 0.069 Uiso 1 1 calc R U . . .
C48 C 0.3126(8) 0.4082(3) 1.0982(5) 0.1098(10) Uani 1 1 d . . . . .
H48 H 0.230149 0.407909 1.121082 0.132 Uiso 1 1 calc R U . . .
C51 C 0.5651(8) 0.4047(3) 1.0422(5) 0.1098(10) Uani 1 1 d . . . . .
H51 H 0.655563 0.400795 1.031456 0.132 Uiso 1 1 calc R U . . .
C47 C 0.3640(8) 0.3652(3) 1.0734(5) 0.1098(10) Uani 1 1 d . . . . .
H47 H 0.315669 0.334401 1.077851 0.132 Uiso 1 1 calc R U . . .
C46 C 0.4808(8) 0.3633(3) 1.0423(5) 0.1098(10) Uani 1 1 d . . . . .
H46 H 0.506729 0.332213 1.019348 0.132 Uiso 1 1 calc R U . . .
C49 C 0.3829(8) 0.4549(3) 1.0901(4) 0.1098(10) Uani 1 1 d . . . . .
H49 H 0.345131 0.486152 1.105316 0.132 Uiso 1 1 calc R U . . .
C50 C 0.5109(8) 0.4546(3) 1.0590(4) 0.1098(10) Uani 1 1 d . . . . .
H50 H 0.557459 0.485222 1.049943 0.132 Uiso 1 1 calc R U . . .


_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
Rh01 P1 2.2305(6) . ?
Rh01 P2 2.2234(6) . ?
Rh01 C1 1.999(3) . ?
Rh01 C2 2.044(3) . ?
P1 C22 1.822(3) . ?
P1 C28 1.823(3) . ?
P1 C4 1.839(3) . ?
P2 C40 1.824(3) . ?
P2 C34 1.825(3) . ?
P2 C5 1.836(3) . ?
N2 C1 1.377(3) . ?
N2 C20 1.407(3) . ?
N2 C5 1.465(3) . ?
N1 C1 1.385(3) . ?
N1 C12 1.405(3) . ?
N1 C4 1.461(3) . ?
C40 C41 1.382(4) . ?
C40 C45 1.393(4) . ?
C12 C13 1.382(4) . ?
C12 C21 1.418(4) . ?
C20 C21 1.415(4) . ?
C20 C19 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.391(4) . ?
C21 C16 1.422(4) . ?
C6 C3 1.439(4) . ?
C6 C11 1.398(4) . ?
C6 C7 1.404(4) . ?
C2 C3 1.204(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.412(4) . ?
C16 C15 1.416(4) . ?
C16 C17 1.413(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.365(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(4) . ?
C34 C39 1.391(4) . ?
C34 C35 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 H15 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.387(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C9 C8 1.380(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(5) . ?
C37 C36 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(5) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C38 H38 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.389(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(5) . ?
C44 H44 0.9300 . ?
C36 H36 0.9300 . ?
C8 H8 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.383(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(7) . ?
C31 H31 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.298(10) . ?
C48 C49 1.399(11) . ?
C51 H51 0.9300 . ?
C51 C46 1.347(11) . ?
C51 C50 1.429(10) . ?
C47 H47 0.9300 . ?
C47 C46 1.307(10) . ?
C46 H46 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.409(9) . ?
C50 H50 0.9300 . ?

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
P2 Rh01 P1 165.52(3) . . ?
C1 Rh01 P1 82.94(7) . . ?
C1 Rh01 P2 82.63(8) . . ?
C1 Rh01 C2 173.71(11) . . ?
C2 Rh01 P1 97.45(7) . . ?
C2 Rh01 P2 97.02(7) . . ?
C22 P1 Rh01 125.48(9) . . ?
C22 P1 C28 103.75(12) . . ?
C22 P1 C4 100.63(12) . . ?
C28 P1 Rh01 116.42(9) . . ?
C28 P1 C4 105.98(13) . . ?
C4 P1 Rh01 101.86(8) . . ?
C40 P2 Rh01 127.62(10) . . ?
C40 P2 C34 103.51(12) . . ?
C40 P2 C5 100.81(13) . . ?
C34 P2 Rh01 115.14(9) . . ?
C34 P2 C5 104.25(13) . . ?
C5 P2 Rh01 102.30(8) . . ?
C1 N2 C20 125.4(2) . . ?
C1 N2 C5 118.0(2) . . ?
C20 N2 C5 116.3(2) . . ?
C1 N1 C12 125.3(2) . . ?
C1 N1 C4 117.4(2) . . ?
C12 N1 C4 117.1(2) . . ?
N2 C1 Rh01 122.83(19) . . ?
N2 C1 N1 114.2(2) . . ?
N1 C1 Rh01 122.85(18) . . ?
C41 C40 P2 120.3(2) . . ?
C41 C40 C45 119.6(3) . . ?
C45 C40 P2 120.0(2) . . ?
N1 C12 C21 117.4(2) . . ?
C13 C12 N1 123.0(2) . . ?
C13 C12 C21 119.7(2) . . ?
N2 C20 C21 117.4(2) . . ?
C19 C20 N2 122.9(2) . . ?
C19 C20 C21 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C23 C22 P1 121.8(2) . . ?
C27 C22 P1 118.6(2) . . ?
C27 C22 C23 119.4(2) . . ?
C12 C21 C16 120.1(2) . . ?
C20 C21 C12 119.6(2) . . ?
C20 C21 C16 120.3(2) . . ?
C11 C6 C3 123.6(3) . . ?
C11 C6 C7 117.1(3) . . ?
C7 C6 C3 119.3(3) . . ?
C3 C2 Rh01 171.5(3) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C29 C28 P1 124.7(2) . . ?
C29 C28 C33 118.7(3) . . ?
C33 C28 P1 116.5(2) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C15 C16 C21 118.5(3) . . ?
C17 C16 C21 118.5(3) . . ?
C17 C16 C15 123.0(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C2 C3 C6 172.8(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C39 C34 P2 122.4(2) . . ?
C35 C34 P2 119.4(2) . . ?
C35 C34 C39 118.0(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
P2 C5 H5A 109.8 . . ?
P2 C5 H5B 109.8 . . ?
N2 C5 P2 109.40(17) . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
P1 C4 H4A 109.8 . . ?
P1 C4 H4B 109.8 . . ?
N1 C4 P1 109.30(17) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C36 C37 H37 120.3 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.0 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(8) . . ?
C49 C48 H48 120.4 . . ?
C46 C51 H51 121.2 . . ?
C46 C51 C50 117.7(7) . . ?
C50 C51 H51 121.2 . . ?
C48 C47 H47 118.6 . . ?
C48 C47 C46 122.8(9) . . ?
C46 C47 H47 118.6 . . ?
C51 C46 H46 118.6 . . ?
C47 C46 C51 122.7(8) . . ?
C47 C46 H46 118.6 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(8) . . ?
C50 C49 H49 120.0 . . ?
C51 C50 H50 121.9 . . ?
C49 C50 C51 116.2(8) . . ?
C49 C50 H50 121.9 . . ?

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
Rh01 P1 C22 C23 176.16(19) . . . . ?
Rh01 P1 C22 C27 -8.9(3) . . . . ?
Rh01 P1 C28 C29 124.7(2) . . . . ?
Rh01 P1 C28 C33 -52.6(2) . . . . ?
Rh01 P1 C4 N1 -24.34(19) . . . . ?
Rh01 P2 C40 C41 15.2(3) . . . . ?
Rh01 P2 C40 C45 -162.3(2) . . . . ?
Rh01 P2 C34 C39 82.3(2) . . . . ?
Rh01 P2 C34 C35 -91.5(3) . . . . ?
Rh01 P2 C5 N2 -21.74(19) . . . . ?
P1 C22 C23 C24 174.3(2) . . . . ?
P1 C22 C27 C26 -174.3(2) . . . . ?
P1 C28 C29 C30 -176.8(3) . . . . ?
P1 C28 C33 C32 177.7(2) . . . . ?
P2 C40 C41 C42 -176.9(2) . . . . ?
P2 C40 C45 C44 176.0(3) . . . . ?
P2 C34 C39 C38 -175.3(2) . . . . ?
P2 C34 C35 C36 174.7(3) . . . . ?
N2 C20 C21 C12 2.8(4) . . . . ?
N2 C20 C21 C16 -176.5(2) . . . . ?
N2 C20 C19 C18 177.3(3) . . . . ?
N1 C12 C13 C14 175.0(3) . . . . ?
N1 C12 C21 C20 4.9(4) . . . . ?
N1 C12 C21 C16 -175.7(2) . . . . ?
C1 N2 C20 C21 -9.0(4) . . . . ?
C1 N2 C20 C19 172.3(2) . . . . ?
C1 N2 C5 P2 14.4(3) . . . . ?
C1 N1 C12 C13 172.4(3) . . . . ?
C1 N1 C12 C21 -8.1(4) . . . . ?
C1 N1 C4 P1 21.1(3) . . . . ?
C40 P2 C34 C39 -133.9(2) . . . . ?
C40 P2 C34 C35 52.2(3) . . . . ?
C40 P2 C5 N2 -154.39(18) . . . . ?
C40 C41 C42 C43 0.7(5) . . . . ?
C40 C45 C44 C43 1.2(7) . . . . ?
C12 N1 C1 Rh01 179.00(19) . . . . ?
C12 N1 C1 N2 2.6(4) . . . . ?
C12 N1 C4 P1 -163.56(19) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C12 C21 C16 C15 -0.4(4) . . . . ?
C12 C21 C16 C17 179.1(3) . . . . ?
C20 N2 C1 Rh01 -170.07(19) . . . . ?
C20 N2 C1 N1 6.3(4) . . . . ?
C20 N2 C5 P2 -172.46(18) . . . . ?
C20 C21 C16 C15 179.0(3) . . . . ?
C20 C21 C16 C17 -1.5(4) . . . . ?
C20 C19 C18 C17 -0.2(4) . . . . ?
C13 C12 C21 C20 -175.6(3) . . . . ?
C13 C12 C21 C16 3.8(4) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C22 P1 C28 C29 -93.2(3) . . . . ?
C22 P1 C28 C33 89.5(2) . . . . ?
C22 P1 C4 N1 -154.34(18) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C27 C26 C25 -0.2(5) . . . . ?
C21 C12 C13 C14 -4.4(4) . . . . ?
C21 C20 C19 C18 -1.3(4) . . . . ?
C21 C16 C15 C14 -2.4(4) . . . . ?
C21 C16 C17 C18 0.0(4) . . . . ?
C6 C11 C10 C9 0.4(5) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C41 C40 C45 C44 -1.5(6) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
C28 P1 C22 C23 38.7(3) . . . . ?
C28 P1 C22 C27 -146.3(2) . . . . ?
C28 P1 C4 N1 97.88(19) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C28 C33 C32 C31 -1.0(5) . . . . ?
C19 C20 C21 C12 -178.4(2) . . . . ?
C19 C20 C21 C16 2.2(4) . . . . ?
C19 C18 C17 C16 0.8(5) . . . . ?
C3 C6 C11 C10 179.1(3) . . . . ?
C3 C6 C7 C8 -179.6(3) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C27 C22 C23 C24 -0.6(4) . . . . ?
C34 P2 C40 C41 -122.3(3) . . . . ?
C34 P2 C40 C45 60.3(3) . . . . ?
C34 P2 C5 N2 98.52(19) . . . . ?
C34 C39 C38 C37 1.1(5) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C5 P2 C40 C41 130.1(3) . . . . ?
C5 P2 C40 C45 -47.4(3) . . . . ?
C5 P2 C34 C39 -28.9(3) . . . . ?
C5 P2 C34 C35 157.3(3) . . . . ?
C5 N2 C1 Rh01 2.3(3) . . . . ?
C5 N2 C1 N1 178.7(2) . . . . ?
C5 N2 C20 C21 178.4(2) . . . . ?
C5 N2 C20 C19 -0.2(4) . . . . ?
C4 P1 C22 C23 -70.8(3) . . . . ?
C4 P1 C22 C27 104.1(2) . . . . ?
C4 P1 C28 C29 12.3(3) . . . . ?
C4 P1 C28 C33 -165.0(2) . . . . ?
C4 N1 C1 Rh01 -6.1(3) . . . . ?
C4 N1 C1 N2 177.6(2) . . . . ?
C4 N1 C12 C13 -2.5(4) . . . . ?
C4 N1 C12 C21 177.0(2) . . . . ?
C15 C16 C17 C18 179.5(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C39 C34 C35 C36 0.6(5) . . . . ?
C33 C28 C29 C30 0.5(5) . . . . ?
C33 C32 C31 C30 1.0(5) . . . . ?
C7 C6 C11 C10 0.0(5) . . . . ?
C17 C16 C15 C14 178.1(3) . . . . ?
C38 C37 C36 C35 -0.9(6) . . . . ?
C45 C40 C41 C42 0.5(5) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
C35 C34 C39 C38 -1.4(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C48 C47 C46 C51 7.8(14) . . . . ?
C48 C49 C50 C51 -3.8(11) . . . . ?
C47 C48 C49 C50 -2.9(12) . . . . ?
C46 C51 C50 C49 11.9(11) . . . . ?
C49 C48 C47 C46 1.4(13) . . . . ?
C50 C51 C46 C47 -14.4(13) . . . . ?


_ins_header                      
;
TITL LJW-378_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.817271  25.698731  16.110162  90.0000  97.0220  90.0000
ZERR    4.00   0.000100   0.000260   0.000174   0.0000   0.0010   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N P Rh
UNIT 200.00 164.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.678



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_ljw-rhtmsdimer_scale
_database_code_depnum_ccdc_archive 'CCDC 2222024'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H82 N4 O2 P4 Rh2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C98 H94 N4 O2 P4 Rh2 Si2'
_chemical_formula_weight         1745.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Si 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'
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'
Si Si 0.2541 0.3302 '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                   12.7185(5)
_cell_length_b                   14.3038(6)
_cell_length_c                   14.4821(6)
_cell_angle_alpha                64.079(4)
_cell_angle_beta                 66.091(4)
_cell_angle_gamma                74.274(4)
_cell_volume                     2152.08(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6886
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3940
_cell_measurement_theta_min      3.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 8 5 0.0156
-8 0 -4 0.0461
0 -8 -5 0.0420
8 0 4 0.0636
0 -5 5 0.0314
1 4 -5 0.0281

_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.3467 8.0351 4.6608 0.1643 0.6944 0.7006
-7.7822 0.1283 -4.1498 -0.0928 -0.3791 0.9207
0.3646 -8.3485 -5.4058 -0.1834 -0.7735 -0.6067
7.7406 -0.3364 3.9875 0.0876 0.3573 -0.9299
0.1628 -4.5058 5.3075 0.9139 -0.2175 -0.3427
0.9499 4.1226 -5.3385 -0.9555 0.2279 0.1873

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16125
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.694
_diffrn_reflns_theta_min         3.596
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -20.00   1.00    5.00    --  -36.95 -57.00  30.00   80
  2  ω    -86.00 -20.00   1.00    5.00    --  -36.95 125.00  90.00   66
  3  ω     24.00 106.00   1.00    5.00    --   36.95  38.00   0.00   82
  4  ω     35.00 106.00   1.00    5.00    --   36.95  19.00-120.00   71
  5  ω     38.00  89.00   1.00    5.00    --   36.95-125.00  30.00   51
  6  ω    -30.00  47.00   1.00    5.00    --   36.95 -57.00-120.00   77
  7  ω     37.00  81.00   1.00    5.00    --   36.95-125.00-120.00   44
  8  ω     23.00  95.00   1.00    5.00    --   36.95  38.00 150.00   72
  9  ω     97.00 177.00   1.00   20.00    --  111.00  38.00-120.00   80
 10  ω     70.00 105.00   1.00   20.00    --  111.00-111.00 -90.00   35
 11  ω     65.00 128.00   1.00   20.00    --  111.00 -38.00 -90.00   63
 12  ω    109.00 154.00   1.00   20.00    --  111.00  77.00   0.00   45
 13  ω     42.00  70.00   1.00   20.00    --  111.00-111.00 120.00   28
 14  ω     84.00 109.00   1.00   20.00    --  111.00-111.00 120.00   25
 15  ω     93.00 178.00   1.00   20.00    --  111.00  64.00 -30.00   85
 16  ω    106.00 137.00   1.00   20.00    --  111.00  77.00 120.00   31
 17  ω     55.00  99.00   1.00   20.00    --  111.00 -92.00 150.00   44
 18  ω    111.00 178.00   1.00   20.00    --  111.00  77.00  90.00   67
 19  ω     43.00 109.00   1.00   20.00    --  111.00 -50.00-180.00   66
 20  ω     49.00 109.00   1.00   20.00    --  111.00-111.00-150.00   60
 21  ω     42.00 119.00   1.00   20.00    --  111.00 -38.00  60.00   77
 22  ω     48.00 109.00   1.00   20.00    --  111.00-111.00 -30.00   61
 23  ω     52.00 133.00   1.00   20.00    --  111.00 -77.00   0.00   81
 24  ω    140.00 175.00   1.00   20.00    --  111.00  64.00  60.00   35
 25  ω     57.00 108.00   1.00   20.00    --  111.00-111.00   0.00   51
 26  ω    119.00 158.00   1.00   20.00    --  111.00 111.00-180.00   39
 27  ω     97.00 127.00   1.00   20.00    --  111.00  64.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0546133000
_diffrn_orient_matrix_UB_12      -0.0600115000
_diffrn_orient_matrix_UB_13      0.1229228000
_diffrn_orient_matrix_UB_21      0.0369676000
_diffrn_orient_matrix_UB_22      0.0784284000
_diffrn_orient_matrix_UB_23      0.0244588000
_diffrn_orient_matrix_UB_31      -0.1159231000
_diffrn_orient_matrix_UB_32      0.0691169000
_diffrn_orient_matrix_UB_33      -0.0023330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7397
_reflns_number_total             8522
_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 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.017
_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)+(0.0290P)²+0.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C39(H39), C27(H27), C16(H16), C43(H43), C31(H31), C15(H15),
 C14(H14), C37(H37), C35(H35), C10(H10), C25(H25), C22(H22), C30(H30), C28(H28),
  C12(H12), C42(H42), C29(H29), C11(H11), C40(H40), C41(H41), C23(H23),
 C33(H33), C36(H36), C24(H24), C34(H34), C45(H45), C49(H49), C46(H46), C44(H44),
  C48(H48), C47(H47)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_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 0.70677(2) 0.53934(2) 0.22614(2) 0.01936(5) Uani 1 1 d . . . . .
P1 P 0.51573(5) 0.52912(5) 0.26536(5) 0.01914(12) Uani 1 1 d . . . . .
P2 P 0.11265(5) 0.43499(5) 0.79406(5) 0.01994(12) Uani 1 1 d . . . . .
Si1 Si 0.61812(7) 0.91443(6) 0.18222(7) 0.03282(16) Uani 1 1 d . . . . .
O005 O 0.77846(19) 0.35509(18) 0.1567(2) 0.0415(5) Uani 1 1 d . . . . .
N1 N 0.29742(17) 0.58051(17) 0.40930(17) 0.0221(4) Uani 1 1 d . . . . .
N2 N 0.14239(17) 0.50498(17) 0.57121(18) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.4635(2) 0.6001(2) 0.1501(2) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.0594(2) 0.5797(2) 0.5321(2) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.2213(2) 0.6669(2) 0.3682(2) 0.0234(5) Uani 1 1 d . . . . .
C18 C 0.1001(2) 0.6634(2) 0.4310(2) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.1146(2) 0.41734(19) 0.6723(2) 0.0228(5) Uani 1 1 d . . . . .
H8A H 0.170187 0.357644 0.663435 0.027 Uiso 1 1 calc R U . . .
H8B H 0.038949 0.400457 0.687293 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5253(2) 0.6803(2) 0.0646(2) 0.0282(5) Uani 1 1 d . . . . .
H21 H 0.594018 0.690836 0.065222 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4746(2) 0.3972(2) 0.3256(2) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.4216(2) 0.5905(2) 0.3658(2) 0.0234(5) Uani 1 1 d . . . . .
H7A H 0.450312 0.560842 0.426688 0.028 Uiso 1 1 calc R U . . .
H7B H 0.430777 0.664472 0.332045 0.028 Uiso 1 1 calc R U . . .
C38 C -0.0048(2) 0.5401(2) 0.8064(2) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.6594(2) 0.6815(2) 0.2396(2) 0.0261(5) Uani 1 1 d . . . . .
C39 C -0.1163(2) 0.5223(3) 0.8795(3) 0.0347(6) Uani 1 1 d . . . . .
H39 H -0.131793 0.455560 0.930716 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0182(2) 0.7444(2) 0.3893(2) 0.0267(5) Uani 1 1 d . . . . .
C32 C 0.0558(2) 0.3159(2) 0.9042(2) 0.0238(5) Uani 1 1 d . . . . .
C27 C 0.4696(2) 0.3483(2) 0.2633(2) 0.0308(6) Uani 1 1 d . . . . .
H27 H 0.482591 0.385159 0.189183 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0585(2) 0.5744(2) 0.5842(2) 0.0254(5) Uani 1 1 d . . . . .
H16 H -0.085288 0.518376 0.648668 0.030 Uiso 1 1 calc R U . . .
C43 C 0.0179(2) 0.6417(2) 0.7333(2) 0.0299(6) Uani 1 1 d . . . . .
H43 H 0.092772 0.654739 0.686244 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7535(2) 0.4213(2) 0.1875(2) 0.0287(5) Uani 1 1 d . . . . .
C31 C 0.4581(2) 0.3394(2) 0.4357(2) 0.0298(5) Uani 1 1 d . . . . .
H31 H 0.463254 0.370307 0.478242 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1380(2) 0.6532(2) 0.5401(2) 0.0287(5) Uani 1 1 d . . . . .
H15 H -0.216899 0.648286 0.575602 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1017(2) 0.7366(2) 0.4464(2) 0.0303(6) Uani 1 1 d . . . . .
H14 H -0.155793 0.788727 0.419735 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0781(3) 0.2820(3) 1.0009(3) 0.0391(7) Uani 1 1 d . . . . .
H37 H 0.120891 0.320289 1.008119 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0256(3) 0.1336(2) 1.0776(3) 0.0376(7) Uani 1 1 d . . . . .
H35 H -0.052938 0.073183 1.135533 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2585(2) 0.5325(2) 0.5278(2) 0.0252(5) Uani 1 1 d . . . . .
H19A H 0.310542 0.470180 0.550277 0.030 Uiso 1 1 calc R U . . .
H19B H 0.260999 0.580943 0.557109 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2561(2) 0.7493(2) 0.2723(2) 0.0311(6) Uani 1 1 d . . . . .
H10 H 0.334423 0.751516 0.231979 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6368(2) 0.7724(2) 0.2299(2) 0.0295(5) Uani 1 1 d . . . . .
C25 C 0.3611(2) 0.5841(2) 0.1481(3) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.318882 0.530553 0.204865 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4853(3) 0.7452(3) -0.0219(2) 0.0378(7) Uani 1 1 d . . . . .
H22 H 0.526403 0.799685 -0.078335 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4340(3) 0.2360(2) 0.4830(3) 0.0385(7) Uani 1 1 d . . . . .
H30 H 0.422094 0.198661 0.556790 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4455(3) 0.2453(2) 0.3100(3) 0.0384(7) Uani 1 1 d . . . . .
H28 H 0.441237 0.214078 0.267321 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0589(3) 0.8280(2) 0.2898(3) 0.0363(6) Uani 1 1 d . . . . .
H12 H 0.006256 0.881513 0.262296 0.044 Uiso 1 1 calc R U . . .
C42 C -0.0714(3) 0.7235(3) 0.7307(3) 0.0406(7) Uani 1 1 d . . . . .
H42 H -0.056426 0.791099 0.681798 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4276(3) 0.1887(2) 0.4200(3) 0.0387(7) Uani 1 1 d . . . . .
H29 H 0.411591 0.119720 0.451205 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1745(3) 0.8311(2) 0.2336(3) 0.0387(7) Uani 1 1 d . . . . .
H11 H 0.199989 0.887611 0.169257 0.046 Uiso 1 1 calc R U . . .
C40 C -0.2043(3) 0.6052(3) 0.8752(4) 0.0497(9) Uani 1 1 d . . . . .
H40 H -0.278927 0.593235 0.923471 0.060 Uiso 1 1 calc R U . . .
C41 C -0.1826(3) 0.7039(3) 0.8010(4) 0.0496(9) Uani 1 1 d . . . . .
H41 H -0.242839 0.758109 0.797733 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3843(3) 0.7284(3) -0.0237(3) 0.0443(8) Uani 1 1 d . . . . .
H23 H 0.357777 0.770933 -0.081913 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0076(3) 0.2564(3) 0.8963(3) 0.0455(8) Uani 1 1 d . . . . .
H33 H -0.023568 0.277488 0.832352 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0376(3) 0.1920(3) 1.0864(3) 0.0462(8) Uani 1 1 d . . . . .
H36 H 0.053057 0.170474 1.150632 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3228(3) 0.6484(3) 0.0609(3) 0.0448(8) Uani 1 1 d . . . . .
H24 H 0.254764 0.637515 0.059285 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0475(3) 0.1657(3) 0.9824(3) 0.0531(10) Uani 1 1 d . . . . .
H34 H -0.089497 0.126468 0.975528 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7514(4) 0.1259(3) 0.3843(4) 0.0613(11) Uani 1 1 d . . . . .
H45 H 0.718748 0.156936 0.329181 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4685(3) 0.9629(3) 0.2502(3) 0.0620(12) Uani 1 1 d . . . . .
H4A H 0.414699 0.940956 0.234633 0.093 Uiso 1 1 calc R U . . .
H4B H 0.460284 1.037927 0.223849 0.093 Uiso 1 1 calc R U . . .
H4C H 0.453053 0.934942 0.327398 0.093 Uiso 1 1 calc R U . . .
C49 C 0.7986(4) 0.1349(3) 0.5234(4) 0.0639(12) Uani 1 1 d . . . . .
H49 H 0.798111 0.172581 0.562138 0.077 Uiso 1 1 calc R U . . .
C46 C 0.8014(4) 0.0245(3) 0.4086(4) 0.0653(12) Uani 1 1 d . . . . .
H46 H 0.804092 -0.013355 0.369118 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6487(4) 0.9654(3) 0.0328(3) 0.0667(13) Uani 1 1 d . . . . .
H6A H 0.728656 0.945809 -0.002319 0.100 Uiso 1 1 calc R U . . .
H6B H 0.632792 1.040292 0.006001 0.100 Uiso 1 1 calc R U . . .
H6C H 0.600588 0.936458 0.017609 0.100 Uiso 1 1 calc R U . . .
C44 C 0.7496(3) 0.1816(3) 0.4417(4) 0.0641(13) Uani 1 1 d . . . . .
H44 H 0.715599 0.250602 0.425770 0.077 Uiso 1 1 calc R U . . .
C48 C 0.8471(5) 0.0342(4) 0.5468(4) 0.0771(15) Uani 1 1 d . . . . .
H48 H 0.880347 0.002847 0.601462 0.093 Uiso 1 1 calc R U . . .
C5 C 0.7231(5) 0.9583(3) 0.2102(5) 0.0805(16) Uani 1 1 d . . . . .
H5A H 0.707261 0.932350 0.287334 0.121 Uiso 1 1 calc R U . . .
H5B H 0.715835 1.033364 0.181700 0.121 Uiso 1 1 calc R U . . .
H5C H 0.800330 0.931821 0.176063 0.121 Uiso 1 1 calc R U . . .
C47 C 0.8474(6) -0.0213(4) 0.4909(5) 0.087(2) Uani 1 1 d . . . . .
H47 H 0.879167 -0.090946 0.508763 0.105 Uiso 1 1 calc R U . . .


_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 P1 2.2910(6) . ?
Rh1 P2 2.3053(6) 2_666 ?
Rh1 C2 2.030(3) . ?
Rh1 C1 1.879(3) . ?
P1 C20 1.819(3) . ?
P1 C26 1.823(3) . ?
P1 C7 1.859(2) . ?
P2 C8 1.877(3) . ?
P2 C38 1.823(2) . ?
P2 C32 1.824(3) . ?
Si1 C3 1.818(3) . ?
Si1 C4 1.853(4) . ?
Si1 C6 1.859(4) . ?
Si1 C5 1.859(4) . ?
O005 C1 1.135(4) . ?
N1 C9 1.413(3) . ?
N1 C7 1.466(3) . ?
N1 C19 1.458(3) . ?
N2 C17 1.386(3) . ?
N2 C8 1.434(3) . ?
N2 C19 1.441(3) . ?
C20 C21 1.388(4) . ?
C20 C25 1.396(4) . ?
C17 C18 1.427(4) . ?
C17 C16 1.386(3) . ?
C9 C18 1.439(3) . ?
C9 C10 1.365(4) . ?
C18 C13 1.427(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C26 C27 1.389(4) . ?
C26 C31 1.393(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C38 C39 1.393(4) . ?
C38 C43 1.397(4) . ?
C2 C3 1.209(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(4) . ?
C13 C14 1.417(4) . ?
C13 C12 1.414(4) . ?
C32 C37 1.390(4) . ?
C32 C33 1.386(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.406(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.393(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.361(4) . ?
C14 H14 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.380(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C35 C34 1.370(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.414(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.364(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.383(5) . ?
C29 H29 0.9300 . ?
C11 H11 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.368(6) . ?
C41 H41 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C34 H34 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.366(6) . ?
C45 C44 1.372(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C44 1.384(7) . ?
C49 C48 1.353(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C44 H44 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.357(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C47 H47 0.9300 . ?

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
P1 Rh1 P2 170.33(2) . 2_666 ?
C2 Rh1 P1 88.47(7) . . ?
C2 Rh1 P2 83.43(7) . 2_666 ?
C1 Rh1 P1 91.63(8) . . ?
C1 Rh1 P2 97.28(8) . 2_666 ?
C1 Rh1 C2 169.80(11) . . ?
C20 P1 Rh1 114.44(8) . . ?
C20 P1 C26 106.56(12) . . ?
C20 P1 C7 103.79(11) . . ?
C26 P1 Rh1 115.57(8) . . ?
C26 P1 C7 104.89(12) . . ?
C7 P1 Rh1 110.54(8) . . ?
C8 P2 Rh1 111.28(8) . 2_666 ?
C38 P2 Rh1 117.82(9) . 2_666 ?
C38 P2 C8 102.31(11) . . ?
C38 P2 C32 105.77(12) . . ?
C32 P2 Rh1 115.97(8) . 2_666 ?
C32 P2 C8 101.67(12) . . ?
C3 Si1 C4 110.72(16) . . ?
C3 Si1 C6 107.34(17) . . ?
C3 Si1 C5 109.54(17) . . ?
C4 Si1 C6 110.2(2) . . ?
C4 Si1 C5 109.8(3) . . ?
C5 Si1 C6 109.3(2) . . ?
C9 N1 C7 118.8(2) . . ?
C9 N1 C19 113.6(2) . . ?
C19 N1 C7 110.63(19) . . ?
C17 N2 C8 123.3(2) . . ?
C17 N2 C19 117.7(2) . . ?
C8 N2 C19 116.2(2) . . ?
C21 C20 P1 116.7(2) . . ?
C21 C20 C25 119.4(2) . . ?
C25 C20 P1 123.7(2) . . ?
N2 C17 C18 117.0(2) . . ?
N2 C17 C16 123.3(2) . . ?
C16 C17 C18 119.7(2) . . ?
N1 C9 C18 116.4(2) . . ?
C10 C9 N1 123.9(2) . . ?
C10 C9 C18 119.7(2) . . ?
C17 C18 C9 121.9(2) . . ?
C17 C18 C13 119.1(2) . . ?
C13 C18 C9 119.0(2) . . ?
P2 C8 H8A 108.3 . . ?
P2 C8 H8B 108.3 . . ?
N2 C8 P2 116.12(18) . . ?
N2 C8 H8A 108.3 . . ?
N2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C27 C26 P1 122.0(2) . . ?
C27 C26 C31 118.4(3) . . ?
C31 C26 P1 119.3(2) . . ?
P1 C7 H7A 107.9 . . ?
P1 C7 H7B 107.9 . . ?
N1 C7 P1 117.70(17) . . ?
N1 C7 H7A 107.9 . . ?
N1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C39 C38 P2 123.0(2) . . ?
C39 C38 C43 119.4(3) . . ?
C43 C38 P2 117.5(2) . . ?
C3 C2 Rh1 169.7(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C14 C13 C18 119.1(3) . . ?
C12 C13 C18 118.9(2) . . ?
C12 C13 C14 121.9(3) . . ?
C37 C32 P2 118.5(2) . . ?
C33 C32 P2 123.5(2) . . ?
C33 C32 C37 118.0(3) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
O005 C1 Rh1 174.1(3) . . ?
C26 C31 H31 119.6 . . ?
C26 C31 C30 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
N2 C19 N1 111.5(2) . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C2 C3 Si1 166.9(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C46 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C44 119.8(4) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C45 C44 C49 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C49 C44 H44 120.1 . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.3(5) . . ?
C47 C48 H48 119.8 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47 119.7 . . ?

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 P1 C20 C21 -22.2(2) . . . . ?
Rh1 P1 C20 C25 163.6(2) . . . . ?
Rh1 P1 C26 C27 -95.6(2) . . . . ?
Rh1 P1 C26 C31 78.3(2) . . . . ?
Rh1 P1 C7 N1 -173.31(16) . . . . ?
Rh1 P2 C8 N2 -63.23(18) 2_666 . . . ?
Rh1 P2 C38 C39 -138.7(2) 2_666 . . . ?
Rh1 P2 C38 C43 46.0(2) 2_666 . . . ?
Rh1 P2 C32 C37 37.1(3) 2_666 . . . ?
Rh1 P2 C32 C33 -142.1(3) 2_666 . . . ?
Rh1 C2 C3 Si1 -5(2) . . . . ?
P1 C20 C21 C22 -173.7(2) . . . . ?
P1 C20 C25 C24 174.1(2) . . . . ?
P1 C26 C27 C28 175.7(2) . . . . ?
P1 C26 C31 C30 -175.8(2) . . . . ?
P2 C38 C39 C40 -172.4(2) . . . . ?
P2 C38 C43 C42 172.9(2) . . . . ?
P2 C32 C37 C36 -179.6(3) . . . . ?
P2 C32 C33 C34 179.2(3) . . . . ?
N1 C9 C18 C17 3.0(4) . . . . ?
N1 C9 C18 C13 -175.1(2) . . . . ?
N1 C9 C10 C11 177.2(3) . . . . ?
N2 C17 C18 C9 4.2(4) . . . . ?
N2 C17 C18 C13 -177.8(2) . . . . ?
N2 C17 C16 C15 179.8(2) . . . . ?
C20 P1 C26 C27 32.8(2) . . . . ?
C20 P1 C26 C31 -153.4(2) . . . . ?
C20 P1 C7 N1 63.5(2) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C20 C25 C24 C23 -0.3(5) . . . . ?
C17 N2 C8 P2 -94.1(3) . . . . ?
C17 N2 C19 N1 -47.6(3) . . . . ?
C17 C18 C13 C14 -3.4(4) . . . . ?
C17 C18 C13 C12 179.1(3) . . . . ?
C17 C16 C15 C14 -0.5(4) . . . . ?
C9 N1 C7 P1 -102.3(2) . . . . ?
C9 N1 C19 N2 53.7(3) . . . . ?
C9 C18 C13 C14 174.8(2) . . . . ?
C9 C18 C13 C12 -2.8(4) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C18 C17 C16 C15 -2.6(4) . . . . ?
C18 C9 C10 C11 -0.2(4) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C18 C13 C12 C11 0.7(5) . . . . ?
C8 P2 C38 C39 98.9(2) . . . . ?
C8 P2 C38 C43 -76.4(2) . . . . ?
C8 P2 C32 C37 157.9(2) . . . . ?
C8 P2 C32 C33 -21.2(3) . . . . ?
C8 N2 C17 C18 179.1(2) . . . . ?
C8 N2 C17 C16 -3.2(4) . . . . ?
C8 N2 C19 N1 150.8(2) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C26 P1 C20 C21 -151.2(2) . . . . ?
C26 P1 C20 C25 34.6(3) . . . . ?
C26 P1 C7 N1 -48.1(2) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C26 C31 C30 C29 0.9(4) . . . . ?
C7 P1 C20 C21 98.3(2) . . . . ?
C7 P1 C20 C25 -75.9(2) . . . . ?
C7 P1 C26 C27 142.5(2) . . . . ?
C7 P1 C26 C31 -43.7(2) . . . . ?
C7 N1 C9 C18 -164.7(2) . . . . ?
C7 N1 C9 C10 17.8(4) . . . . ?
C7 N1 C19 N2 -169.7(2) . . . . ?
C38 P2 C8 N2 63.5(2) . . . . ?
C38 P2 C32 C37 -95.5(2) . . . . ?
C38 P2 C32 C33 85.3(3) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C38 C43 C42 C41 0.2(5) . . . . ?
C39 C38 C43 C42 -2.6(4) . . . . ?
C39 C40 C41 C42 -1.8(6) . . . . ?
C13 C12 C11 C10 1.7(5) . . . . ?
C32 P2 C8 N2 172.69(17) . . . . ?
C32 P2 C38 C39 -7.1(3) . . . . ?
C32 P2 C38 C43 177.6(2) . . . . ?
C32 C37 C36 C35 0.2(6) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C27 C26 C31 C30 -1.8(4) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C16 C17 C18 C9 -173.6(2) . . . . ?
C16 C17 C18 C13 4.5(4) . . . . ?
C16 C15 C14 C13 1.7(4) . . . . ?
C43 C38 C39 C40 2.8(4) . . . . ?
C43 C42 C41 C40 2.0(5) . . . . ?
C31 C26 C27 C28 1.8(4) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C14 C13 C12 C11 -176.8(3) . . . . ?
C37 C32 C33 C34 0.1(5) . . . . ?
C19 N1 C9 C18 -32.0(3) . . . . ?
C19 N1 C9 C10 150.5(3) . . . . ?
C19 N1 C7 P1 123.7(2) . . . . ?
C19 N2 C17 C18 18.9(3) . . . . ?
C19 N2 C17 C16 -163.4(2) . . . . ?
C19 N2 C8 P2 66.3(3) . . . . ?
C10 C9 C18 C17 -179.4(2) . . . . ?
C10 C9 C18 C13 2.5(4) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C33 C32 C37 C36 -0.4(5) . . . . ?
C36 C35 C34 C33 -0.6(6) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C45 C46 C47 C48 -2.0(10) . . . . ?
C4 Si1 C3 C2 132.7(10) . . . . ?
C49 C48 C47 C46 1.6(11) . . . . ?
C46 C45 C44 C49 0.1(7) . . . . ?
C6 Si1 C3 C2 12.5(11) . . . . ?
C44 C45 C46 C47 1.1(8) . . . . ?
C44 C49 C48 C47 -0.3(9) . . . . ?
C48 C49 C44 C45 -0.5(7) . . . . ?
C5 Si1 C3 C2 -106.1(11) . . . . ?


_ins_header                      
;
TITL LJW-RhTMSdimer_scale in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  12.718500  14.303772  14.482125  64.0791  66.0910  74.2738
ZERR   20.00   0.000488   0.000635   0.000583   0.0042   0.0038   0.0036
LATT -1
SFAC C H N O Si P Rh
UNIT 20.00 20.00 20.00 20.00 20.00 20.00 20.00
TREF
HKLF 4
END
;
_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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.874



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_ljw-340
_database_code_depnum_ccdc_archive 'CCDC 2222051'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Cl N2 P2 Rh S, C H Cl3'
_chemical_formula_sum            'C39 H33 Cl4 N2 P2 Rh S'
_chemical_formula_weight         868.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H25 Cl N2 P2 Rh S'
_chemical_oxdiff_usercomment     'CDCl3/EtOH liquid diff 5C'
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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                   12.1459(6)
_cell_length_b                   12.7759(8)
_cell_length_c                   13.1675(7)
_cell_angle_alpha                70.396(5)
_cell_angle_beta                 77.844(4)
_cell_angle_gamma                84.928(4)
_cell_volume                     1881.32(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9440
_cell_measurement_theta_min      4.6840
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.359
_exptl_absorpt_coefficient_mu    7.852
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 -4 0.0407
3 0 8 0.0890
-3 2 -7 0.0612
1 8 4 0.0314
-7 0 1 0.0295
7 0 -1 0.0386
5 6 6 0.0413
5 -5 2 0.0531
-3 -7 -6 0.0318

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1789 -8.1569 -4.2547 -0.2848 -0.1158 0.9516
3.4531 0.1397 7.8291 -0.8056 -0.3359 -0.4881
-3.2259 1.8752 -6.9227 0.8910 0.3708 0.2618
1.0565 8.2064 3.9877 0.3171 0.1293 -0.9395
-7.4487 -0.2440 1.0005 0.4767 -0.8762 0.0714
7.3334 -0.2128 -1.3922 -0.4780 0.8783 -0.0091
4.6239 6.2145 6.1756 -0.2746 0.2130 -0.9377
5.2565 -4.9494 2.1703 -0.9642 0.1253 0.2338
-3.4842 -7.0460 -5.9909 0.1058 -0.1491 0.9831

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13600
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.702
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 108.00   1.00    4.50    --   37.17  19.00  90.00   85
  2  ω    -21.00  57.00   1.00    4.50    --   37.17 -77.00   0.00   78
  3  ω     21.00 101.00   1.00    4.50    --   37.17  57.00-150.00   80
  4  ω    -26.00  52.00   1.00    4.50    --   37.17 -57.00 -90.00   78
  5  ω     20.00 104.00   1.00    4.50    --   37.17  57.00 150.00   84
  6  ω     30.00  91.00   1.00    4.50    --   37.17-125.00 -90.00   61
  7  ω      6.00  73.00   1.00    4.50    --   37.17 -99.00  60.00   67
  8  ω    151.00 178.00   1.00   22.50    --  111.00  50.00   0.00   27
  9  ω     94.00 148.00   1.00   22.50    --  111.00  50.00   0.00   54
 10  ω     41.00 109.00   1.00   22.50    --  111.00-111.00 -90.00   68
 11  ω     69.00 109.00   1.00   22.50    --  111.00-111.00 120.00   40
 12  ω    116.00 178.00   1.00   22.50    --  111.00  77.00  30.00   62
 13  ω    112.00 174.00   1.00   22.50    --  111.00 111.00  60.00   62
 14  ω     46.00 128.00   1.00   22.50    --  111.00 -50.00  30.00   82
 15  ω     56.00 103.00   1.00   22.50    --  111.00 -92.00 -90.00   47
 16  ω     92.00 177.00   1.00   22.50    --  111.00  38.00 120.00   85
 17  ω     62.00 109.00   1.00   22.50    --  111.00-111.00  60.00   47
 18  ω    105.00 173.00   1.00   22.50    --  111.00 111.00 -60.00   68
 19  ω     59.00 104.00   1.00   22.50    --  111.00 -92.00 150.00   45
 20  ω     68.00 106.00   1.00   22.50    --  111.00 -92.00 -30.00   38
 21  ω     47.00 114.00   1.00   22.50    --  111.00 -38.00 -30.00   67
 22  ω    107.00 175.00   1.00   22.50    --  111.00 111.00 -30.00   68
 23  ω     46.00 114.00   1.00   22.50    --  111.00 -50.00 -90.00   68
 24  ω    105.00 178.00   1.00   22.50    --  111.00  25.00  60.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0762164000
_diffrn_orient_matrix_UB_12      0.0828348000
_diffrn_orient_matrix_UB_13      -0.0707560000
_diffrn_orient_matrix_UB_21      0.1040814000
_diffrn_orient_matrix_UB_22      0.0459119000
_diffrn_orient_matrix_UB_23      -0.0896336000
_diffrn_orient_matrix_UB_31      -0.0140993000
_diffrn_orient_matrix_UB_32      -0.0861476000
_diffrn_orient_matrix_UB_33      -0.0545863000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5998
_reflns_number_total             7420
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+1.9679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C5A-C6A = C10A-C11A
 1.37 with sigma of 0.02
 C5A-C14A = C6A-C7A = C8A-C9A = C9A-C14A = C9A-C10A = C11A-C12A = C13A-C14A
 1.42 with sigma of 0.02
 C7A-C8A = C12A-C13A
 1.38 with sigma of 0.02
 C36A-C35A = C35A-C34A
 1.36 with sigma of 0.02
 C37A-C38A
 1.38 with sigma of 0.02
 C37A-C36A = C34A-C33A = C33A-C38A
 1.37 with sigma of 0.02
 C16A-C17A = C19A-C20A = C20A-C15A
 1.37 with sigma of 0.02
 C16A-C15A
 1.38 with sigma of 0.02
 C17A-C18A = C18A-C19A
 1.36 with sigma of 0.02
 C24A-C25A = C21A-C22A = C22A-C23A
 1.37 with sigma of 0.02
 C24A-C23A
 1.38 with sigma of 0.02
 C25A-C26A = C26A-C21A
 1.36 with sigma of 0.02
 C5A-C9A = C8A-C14A = C9A-C13A
 2.45 with sigma of 0.04
 C7A-C9A = C9A-C11A = C12A-C14A
 2.43 with sigma of 0.04
 C5A-C7A = C6A-C8A = C10A-C12A = C11A-C13A
 2.42 with sigma of 0.04
 C5A-C13A = C8A-C10A
 2.48 with sigma of 0.04
 C36A-C34A
 2.36 with sigma of 0.04
 C37A-C35A = C35A-C33A = C34A-C38A
 2.37 with sigma of 0.04
 C37A-C33A
 2.38 with sigma of 0.04
 C16A-C20A
 2.38 with sigma of 0.04
 C16A-C18A = C18A-C20A = C19A-C15A
 2.37 with sigma of 0.04
 C17A-C19A
 2.36 with sigma of 0.04
 C24A-C26A = C26A-C22A = C21A-C23A
 2.37 with sigma of 0.04
 C24A-C22A
 2.38 with sigma of 0.04
 C25A-C21A
 2.36 with sigma of 0.04
 C5A-C6A \\sim C6A-C7A \\sim C7A-C8A \\sim C8A-C9A \\sim C5A-C14A \\sim
C9A-C10A \\sim C10A-C11A ~
 C11A-C12A \\sim C13A-C14A \\sim C12A-C13A \\sim C9A-C14A
 with sigma of 0.02
 C10A-C12A \\sim C9A-C11A \\sim C11A-C13A \\sim C8A-C10A \\sim C12A-C14A \\sim
C7A-C9A \\sim C6A-C8A ~
 C5A-C13A \\sim C5A-C7A \\sim C6A-C14A
 with sigma of 0.04
 C5A-C9A \\sim C8A-C14A \\sim C10A-C14A \\sim C9A-C13A
 with sigma of 0.04
 C37A-C36A \\sim C36A-C35A \\sim C35A-C34A \\sim C34A-C33A \\sim C33A-C38A
\\sim C38A-C37A
 with sigma of 0.02
 C37A-C33A \\sim C37A-C35A \\sim C33A-C35A \\sim C34A-C36A \\sim C34A-C38A
\\sim C38A-C36A
 with sigma of 0.04
 C16A-C17A \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C20A \\sim C20A-C15A
\\sim C15A-C16A
 with sigma of 0.02
 C16A-C20A \\sim C16A-C18A \\sim C20A-C18A \\sim C19A-C17A \\sim C19A-C15A
\\sim C15A-C17A
 with sigma of 0.04
 C24A-C22A \\sim C24A-C26A \\sim C22A-C26A \\sim C21A-C25A \\sim C21A-C23A
\\sim C23A-C25A
 with sigma of 0.04
 C24A-C25A \\sim C25A-C26A \\sim C26A-C21A \\sim C21A-C22A \\sim C22A-C23A
\\sim C23A-C24A
 with sigma of 0.02
3. Restrained planarity
 C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A
 with sigma of 0.1
 C37A, C36A, C35A, C34A, C33A, C38A
 with sigma of 0.1
 C16A, C17A, C18A, C19A, C20A, C15A
 with sigma of 0.1
 C24A, C25A, C26A, C21A, C22A, C23A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A
\\sim C13A \\sim C14A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C37A \\sim C36A \\sim C35A \\sim C34A \\sim C33A \\sim C38A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C15A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C24A \\sim C25A \\sim C26A \\sim C21A \\sim C22A \\sim C23A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C14B) = Uanis(C14A)
5. Rigid body (RIGU) restrains
 C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, C36A, C35A, C34A, C33A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16A, C17A, C18A, C19A, C20A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24A, C25A, C26A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N1B(0.5) Cl3A(0.5) N2A(0.5) Cl4B(0.5) H3AA(0.5) H3AB(0.5)
 H3BC(0.5) H3BD(0.5) H2BC(0.5) H2BD(0.5) H2AA(0.5) H2AB(0.5) Cl4A(0.5)
 Cl3B(0.5) H39(0.5) H39A(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) C19B(0.5) H19B(0.5)
 C18B(0.5) H18B(0.5) C17B(0.5) H17B(0.5) C16B(0.5) H16B(0.5) C15B(0.5)
 C20B(0.5) H20B(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5)
 H18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20A(0.5) C15A(0.5) C5A(0.5) C6A(0.5)
 H6A(0.5) C7A(0.5) H7A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) C10A(0.5) H10A(0.5)
 C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C14A(0.5) C5B(0.5) C6B(0.5)
 H6B(0.5) C7B(0.5) H7B(0.5) C8B(0.5) H8B(0.5) C9B(0.5) C10B(0.5) H10B(0.5)
 C11B(0.5) H11B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) C14B(0.5) C4A(0.5) H4AA(0.5)
 H4AB(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5)
 C21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) C24B(0.5) H24B(0.5)
 C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C21B(0.5) C22B(0.5) H22B(0.5)
 C23B(0.5) H23B(0.5) C35B(0.5) H35B(0.5) C36B(0.5) H36B(0.5) C37B(0.5)
 H37B(0.5) C38B(0.5) H38B(0.5) C33B(0.5) C34B(0.5) H34B(0.5) C37A(0.5)
 H37A(0.5) C36A(0.5) H36A(0.5) C35A(0.5) H35A(0.5) C34A(0.5) H34A(0.5)
 C33A(0.5) C38A(0.5) H38A(0.5) N2B(0.5) N1A(0.5)
7.a Ternary CH refined with riding coordinates:
 C39(H39), C39(H39A)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C2(H2BC,H2BD), C2(H2AA,H2AB), C4B(H4BA,H4BB),
 C4A(H4AA,H4AB)
7.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C29(H29), C32(H32), C31(H31), C19B(H19B), C18B(H18B),
 C17B(H17B), C16B(H16B), C20B(H20B), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C20A(H20A), C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C12A(H12A), C6B(H6B), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C12B(H12B),
 C24A(H24A), C25A(H25A), C26A(H26A), C22A(H22A), C23A(H23A), C24B(H24B),
 C25B(H25B), C26B(H26B), C22B(H22B), C23B(H23B), C35B(H35B), C36B(H36B),
 C37B(H37B), C38B(H38B), C34B(H34B), C37A(H37A), C36A(H36A), C35A(H35A),
 C34A(H34A), C38A(H38A)
;
_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 0.55641(3) 0.71849(2) 0.26007(2) 0.03876(11) Uani 1 1 d . . . . .
P1 P 0.58339(9) 0.53508(8) 0.26448(8) 0.0371(2) Uani 1 1 d . . . . .
P2 P 0.46703(11) 0.09973(8) 0.73664(9) 0.0442(3) Uani 1 1 d . . . . .
Cl1 Cl 0.69973(12) 0.69904(10) 0.36422(12) 0.0625(3) Uani 1 1 d . . . . .
S1 S 0.36771(14) 0.74803(11) 0.10096(14) 0.0680(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9449(3) 0.2777(2) 0.5838(3) 0.1361(10) Uani 1 1 d . . . . .
N1B N 0.6655(18) 0.3339(19) 0.3906(16) 0.034(3) Uani 0.5 1 d . . P A 2
Cl3A Cl 1.0278(4) 0.1593(4) 0.7767(4) 0.1101(14) Uani 0.5 1 d . . P B 1
N2A N 0.569(2) 0.153(2) 0.5084(19) 0.042(4) Uani 0.5 1 d . . P A 1
Cl4B Cl 1.0373(4) 0.4533(4) 0.6465(7) 0.140(2) Uani 0.5 1 d . . P B 2
C1 C 0.4538(4) 0.7347(3) 0.1763(4) 0.0466(10) Uani 1 1 d . . . . .
C30 C 0.7712(8) -0.1080(6) 0.8545(7) 0.094(2) Uani 1 1 d . . . . .
H30 H 0.833952 -0.150432 0.875325 0.113 Uiso 1 1 calc R U . . .
C28 C 0.6921(5) 0.0618(4) 0.7502(4) 0.0604(13) Uani 1 1 d . . . . .
H28 H 0.700880 0.134576 0.702848 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7851(6) 0.0003(6) 0.7821(6) 0.0780(18) Uani 1 1 d . . . . .
H29 H 0.856471 0.030637 0.755620 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4841(6) 0.0949(5) 0.5938(4) 0.0639(15) Uani 1 1 d . . . . .
H3AA H 0.493828 0.017260 0.598659 0.077 Uiso 0.5 1 calc R U P A 1
H3AB H 0.413012 0.119941 0.570269 0.077 Uiso 0.5 1 calc R U P A 1
H3BC H 0.486310 0.018390 0.594963 0.077 Uiso 0.5 1 calc R U P A 2
H3BD H 0.421258 0.133119 0.560808 0.077 Uiso 0.5 1 calc R U P A 2
C2 C 0.6398(6) 0.4468(4) 0.3864(5) 0.0662(16) Uani 1 1 d . . . . .
H2BC H 0.707764 0.480153 0.388217 0.079 Uiso 0.5 1 calc R U P A 2
H2BD H 0.585190 0.446713 0.451844 0.079 Uiso 0.5 1 calc R U P A 2
H2AA H 0.716162 0.470377 0.376669 0.079 Uiso 0.5 1 calc R U P A 1
H2AB H 0.596371 0.465229 0.449146 0.079 Uiso 0.5 1 calc R U P A 1
C27 C 0.5862(5) 0.0174(4) 0.7873(4) 0.0558(12) Uani 1 1 d . . . . .
Cl4A Cl 0.9371(7) 0.3781(7) 0.7441(10) 0.216(5) Uani 0.5 1 d . . P B 1
C32 C 0.5726(7) -0.0914(4) 0.8617(5) 0.0731(18) Uani 1 1 d . . . . .
H32 H 0.501513 -0.122351 0.888427 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6673(9) -0.1521(5) 0.8948(7) 0.099(3) Uani 1 1 d . . . . .
H31 H 0.659120 -0.223624 0.945024 0.119 Uiso 1 1 calc R U . . .
Cl3B Cl 0.9507(6) 0.2499(7) 0.8091(5) 0.162(3) Uani 0.5 1 d . . P B 2
C39 C 1.0163(7) 0.3014(8) 0.6775(9) 0.106(3) Uani 1 1 d . . . . .
H39 H 1.090384 0.333910 0.641443 0.127 Uiso 0.5 1 calc R U P B 1
H39A H 1.090823 0.265263 0.670151 0.127 Uiso 0.5 1 calc R U P B 2
C4B C 0.5649(8) 0.2495(7) 0.4424(8) 0.045(2) Uani 0.5 1 d . . P A 2
H4BA H 0.499540 0.286415 0.472838 0.054 Uiso 0.5 1 calc R U P A 2
H4BB H 0.545264 0.227337 0.384935 0.054 Uiso 0.5 1 calc R U P A 2
C19B C 0.2783(14) 0.3986(11) 0.3344(14) 0.065(3) Uani 0.5 1 d . . P C 2
H19B H 0.219123 0.378954 0.394491 0.078 Uiso 0.5 1 calc R U P C 2
C18B C 0.2722(12) 0.3838(11) 0.2344(11) 0.078(4) Uani 0.5 1 d . . P C 2
H18B H 0.207885 0.354209 0.227733 0.094 Uiso 0.5 1 calc R U P C 2
C17B C 0.3594(13) 0.4124(10) 0.1479(10) 0.076(4) Uani 0.5 1 d . . P C 2
H17B H 0.353106 0.404704 0.081611 0.092 Uiso 0.5 1 calc R U P C 2
C16B C 0.4560(10) 0.4523(8) 0.1565(8) 0.056(2) Uani 0.5 1 d . . P C 2
H16B H 0.515997 0.467787 0.096975 0.068 Uiso 0.5 1 calc R U P C 2
C15B C 0.4673(16) 0.4705(12) 0.2518(13) 0.047(4) Uani 0.5 1 d . . P C 2
C20B C 0.3755(12) 0.4434(9) 0.3395(10) 0.051(3) Uani 0.5 1 d . . P C 2
H20B H 0.380077 0.456065 0.403997 0.061 Uiso 0.5 1 calc R U P C 2
C16A C 0.4542(9) 0.3564(7) 0.2719(8) 0.062(2) Uani 0.5 1 d D U P C 1
H16A H 0.522065 0.326311 0.245063 0.075 Uiso 0.5 1 calc R U P C 1
C17A C 0.3554(10) 0.3003(9) 0.2959(9) 0.082(3) Uani 0.5 1 d D U P C 1
H17A H 0.356264 0.233072 0.282735 0.099 Uiso 0.5 1 calc R U P C 1
C18A C 0.2562(11) 0.3425(11) 0.3388(11) 0.092(4) Uani 0.5 1 d D U P C 1
H18A H 0.189881 0.303882 0.354770 0.110 Uiso 0.5 1 calc R U P C 1
C19A C 0.2541(10) 0.4413(11) 0.3583(12) 0.074(4) Uani 0.5 1 d D U P C 1
H19A H 0.186272 0.470048 0.387026 0.089 Uiso 0.5 1 calc R U P C 1
C20A C 0.3522(8) 0.4983(10) 0.3354(9) 0.056(2) Uani 0.5 1 d D U P C 1
H20A H 0.351686 0.563750 0.351743 0.067 Uiso 0.5 1 calc R U P C 1
C15A C 0.4510(11) 0.4576(10) 0.2882(12) 0.042(3) Uani 0.5 1 d D U P C 1
C5A C 0.7649(11) 0.2941(9) 0.3946(9) 0.043(3) Uani 0.5 1 d D U P A 1
C6A C 0.8530(8) 0.3658(8) 0.3392(7) 0.055(2) Uani 0.5 1 d D U P A 1
H6A H 0.839474 0.442191 0.318260 0.067 Uiso 0.5 1 calc R U P A 1
C7A C 0.9619(8) 0.3245(9) 0.3144(9) 0.066(3) Uani 0.5 1 d D U P A 1
H7A H 1.021155 0.373448 0.280560 0.080 Uiso 0.5 1 calc R U P A 1
C8A C 0.9827(8) 0.2112(9) 0.3398(10) 0.063(3) Uani 0.5 1 d D U P A 1
H8A H 1.054808 0.184279 0.319832 0.076 Uiso 0.5 1 calc R U P A 1
C9A C 0.8943(9) 0.1370(8) 0.3957(12) 0.055(3) Uani 0.5 1 d D U P A 1
C10A C 0.9142(11) 0.0215(9) 0.4283(12) 0.067(3) Uani 0.5 1 d D U P A 1
H10A H 0.985228 -0.006757 0.406885 0.080 Uiso 0.5 1 calc R U P A 1
C11A C 0.8289(11) -0.0498(11) 0.4919(15) 0.065(4) Uani 0.5 1 d D U P A 1
H11A H 0.843132 -0.126092 0.512962 0.077 Uiso 0.5 1 calc R U P A 1
C12A C 0.7208(11) -0.0096(10) 0.5255(14) 0.054(3) Uani 0.5 1 d D U P A 1
H12A H 0.665454 -0.058276 0.572926 0.065 Uiso 0.5 1 calc R U P A 1
C13A C 0.6976(13) 0.1042(10) 0.487(2) 0.045(4) Uani 0.5 1 d D U P A 1
C14A C 0.7845(10) 0.1780(9) 0.424(2) 0.041(3) Uani 0.5 1 d D U P A 1
C5B C 0.7594(12) 0.2747(12) 0.3717(11) 0.037(3) Uani 0.5 1 d . . P A 2
C6B C 0.8512(9) 0.3272(8) 0.3013(9) 0.050(2) Uani 0.5 1 d . . P A 2
H6B H 0.847779 0.403380 0.265247 0.060 Uiso 0.5 1 calc R U P A 2
C7B C 0.9528(10) 0.2665(12) 0.2822(12) 0.066(3) Uani 0.5 1 d . . P A 2
H7B H 1.016194 0.304271 0.236313 0.080 Uiso 0.5 1 calc R U P A 2
C8B C 0.9593(10) 0.1551(11) 0.3294(12) 0.064(3) Uani 0.5 1 d . . P A 2
H8B H 1.026199 0.117065 0.313931 0.076 Uiso 0.5 1 calc R U P A 2
C9B C 0.8653(13) 0.0959(11) 0.4020(14) 0.057(3) Uani 0.5 1 d . . P A 2
C10B C 0.8694(14) -0.0220(12) 0.4500(16) 0.066(4) Uani 0.5 1 d . . P A 2
H10B H 0.936053 -0.061436 0.436998 0.079 Uiso 0.5 1 calc R U P A 2
C11B C 0.7737(13) -0.0776(10) 0.5162(13) 0.063(3) Uani 0.5 1 d . . P A 2
H11B H 0.776278 -0.154788 0.543877 0.076 Uiso 0.5 1 calc R U P A 2
C12B C 0.6737(13) -0.0218(11) 0.5428(13) 0.052(3) Uani 0.5 1 d . . P A 2
H12B H 0.610985 -0.061392 0.587756 0.062 Uiso 0.5 1 calc R U P A 2
C13B C 0.6685(15) 0.0936(14) 0.5016(17) 0.041(3) Uani 0.5 1 d . . P A 2
C14B C 0.7627(13) 0.1528(11) 0.426(2) 0.041(3) Uani 0.5 1 d . . P A 2
C4A C 0.5841(9) 0.2746(7) 0.4952(8) 0.048(2) Uani 0.5 1 d . . P A 1
H4AA H 0.510739 0.311381 0.496110 0.058 Uiso 0.5 1 calc R U P A 1
H4AB H 0.611164 0.277123 0.558597 0.058 Uiso 0.5 1 calc R U P A 1
C24A C 0.8169(10) 0.5396(10) -0.0578(8) 0.076(3) Uani 0.5 1 d D U P C 1
H24A H 0.866379 0.540163 -0.122268 0.091 Uiso 0.5 1 calc R U P C 1
C25A C 0.7105(10) 0.4996(9) -0.0365(8) 0.072(3) Uani 0.5 1 d D U P C 1
H25A H 0.687591 0.474625 -0.087291 0.086 Uiso 0.5 1 calc R U P C 1
C26A C 0.6369(9) 0.4962(8) 0.0605(7) 0.055(2) Uani 0.5 1 d D U P C 1
H26A H 0.564828 0.468798 0.074990 0.066 Uiso 0.5 1 calc R U P C 1
C21A C 0.6714(10) 0.5336(10) 0.1355(9) 0.041(3) Uani 0.5 1 d D U P C 1
C22A C 0.7774(13) 0.5756(15) 0.1117(13) 0.044(4) Uani 0.5 1 d D U P C 1
H22A H 0.799983 0.602336 0.161479 0.053 Uiso 0.5 1 calc R U P C 1
C23A C 0.851(2) 0.579(3) 0.016(2) 0.061(5) Uani 0.5 1 d D U P C 1
H23A H 0.922407 0.607524 0.000834 0.073 Uiso 0.5 1 calc R U P C 1
C24B C 0.8730(13) 0.4870(14) -0.0091(11) 0.096(6) Uani 0.5 1 d . . P C 2
H24B H 0.929737 0.478462 -0.065613 0.115 Uiso 0.5 1 calc R U P C 2
C25B C 0.8028(13) 0.4019(11) 0.0504(9) 0.079(4) Uani 0.5 1 d . . P C 2
H25B H 0.811628 0.335699 0.034410 0.095 Uiso 0.5 1 calc R U P C 2
C26B C 0.7184(10) 0.4127(8) 0.1343(8) 0.058(3) Uani 0.5 1 d . . P C 2
H26B H 0.671982 0.353022 0.175691 0.069 Uiso 0.5 1 calc R U P C 2
C21B C 0.7017(12) 0.5107(11) 0.1579(10) 0.046(3) Uani 0.5 1 d . . P C 2
C22B C 0.7700(17) 0.6047(17) 0.0974(18) 0.053(5) Uani 0.5 1 d . . P C 2
H22B H 0.756090 0.671829 0.111341 0.064 Uiso 0.5 1 calc R U P C 2
C23B C 0.861(2) 0.591(4) 0.014(2) 0.084(9) Uani 0.5 1 d . . P C 2
H23B H 0.911956 0.647748 -0.024907 0.101 Uiso 0.5 1 calc R U P C 2
C35B C 0.1845(17) -0.0282(15) 0.9742(13) 0.063(4) Uani 0.5 1 d . . P D 2
H35B H 0.154996 -0.024850 1.044243 0.076 Uiso 0.5 1 calc R U P D 2
C36B C 0.1306(14) -0.0899(13) 0.9323(13) 0.062(3) Uani 0.5 1 d . . P D 2
H36B H 0.063029 -0.124161 0.971582 0.074 Uiso 0.5 1 calc R U P D 2
C37B C 0.1776(15) -0.1000(12) 0.8321(11) 0.076(4) Uani 0.5 1 d . . P D 2
H37B H 0.144553 -0.144707 0.804296 0.091 Uiso 0.5 1 calc R U P D 2
C38B C 0.2765(13) -0.0422(11) 0.7712(9) 0.065(3) Uani 0.5 1 d . . P D 2
H38B H 0.308058 -0.051152 0.703739 0.078 Uiso 0.5 1 calc R U P D 2
C33B C 0.3280(14) 0.0257(13) 0.8059(17) 0.039(4) Uani 0.5 1 d . . P D 2
C34B C 0.2833(17) 0.0299(17) 0.9139(13) 0.052(4) Uani 0.5 1 d . . P D 2
H34B H 0.318981 0.070487 0.944029 0.063 Uiso 0.5 1 calc R U P D 2
C37A C 0.2475(10) -0.1513(10) 0.8381(8) 0.061(3) Uani 0.5 1 d D U P D 1
H37A H 0.238668 -0.216561 0.824246 0.074 Uiso 0.5 1 calc R U P D 1
C36A C 0.1664(11) -0.1179(12) 0.9121(12) 0.068(4) Uani 0.5 1 d D U P D 1
H36A H 0.102211 -0.159913 0.946962 0.081 Uiso 0.5 1 calc R U P D 1
C35A C 0.1800(15) -0.0231(14) 0.9347(13) 0.077(5) Uani 0.5 1 d D U P D 1
H35A H 0.126135 -0.001738 0.986062 0.093 Uiso 0.5 1 calc R U P D 1
C34A C 0.2735(14) 0.0402(14) 0.8809(12) 0.051(4) Uani 0.5 1 d D U P D 1
H34A H 0.280434 0.106867 0.892787 0.061 Uiso 0.5 1 calc R U P D 1
C33A C 0.3569(12) 0.0063(12) 0.8100(16) 0.036(3) Uani 0.5 1 d D U P D 1
C38A C 0.3418(9) -0.0878(8) 0.7845(8) 0.051(2) Uani 0.5 1 d D U P D 1
H38A H 0.394718 -0.107913 0.731778 0.061 Uiso 0.5 1 calc R U P D 1
N2B N 0.5932(17) 0.1511(18) 0.5281(16) 0.032(3) Uani 0.5 1 d . . P A 2
N1A N 0.6439(18) 0.324(2) 0.4179(16) 0.039(4) Uani 0.5 1 d . . P A 1


_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 P1 2.3200(10) . ?
Rh1 P2 2.3284(11) 2_666 ?
Rh1 Cl1 2.3817(12) . ?
Rh1 C1 1.786(5) . ?
P1 C2 1.852(5) . ?
P1 C15B 1.76(2) . ?
P1 C15A 1.878(13) . ?
P1 C21A 1.811(12) . ?
P1 C21B 1.870(13) . ?
P2 C3 1.870(5) . ?
P2 C27 1.820(6) . ?
P2 C33B 1.907(18) . ?
P2 C33A 1.763(16) . ?
S1 C1 1.549(5) . ?
Cl2 C39 1.765(11) . ?
N1B C2 1.43(2) . ?
N1B C4B 1.58(2) . ?
N1B C5B 1.34(3) . ?
Cl3A C39 1.861(10) . ?
N2A C3 1.40(3) . ?
N2A C13A 1.63(3) . ?
N2A C4A 1.53(3) . ?
Cl4B C39 1.874(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(10) . ?
C30 C31 1.355(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(8) . ?
C28 C27 1.376(8) . ?
C29 H29 0.9300 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 N2B 1.51(2) . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 N1A 1.48(3) . ?
C27 C32 1.406(7) . ?
Cl4A C39 1.646(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(11) . ?
C31 H31 0.9300 . ?
Cl3B C39 1.678(11) . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B N2B 1.45(2) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.41(2) . ?
C19B C20B 1.380(19) . ?
C18B H18B 0.9300 . ?
C18B C17B 1.35(2) . ?
C17B H17B 0.9300 . ?
C17B C16B 1.360(17) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.39(2) . ?
C15B C20B 1.398(17) . ?
C20B H20B 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.375(10) . ?
C16A C15A 1.376(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.366(11) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.367(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.378(10) . ?
C20A H20A 0.9300 . ?
C20A C15A 1.375(11) . ?
C5A C6A 1.384(10) . ?
C5A C14A 1.413(10) . ?
C5A N1A 1.48(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.396(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.385(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.404(9) . ?
C9A C10A 1.406(9) . ?
C9A C14A 1.409(10) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.377(10) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.404(10) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(10) . ?
C13A C14A 1.406(10) . ?
C5B C6B 1.354(17) . ?
C5B C14B 1.482(17) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.420(15) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.351(19) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.413(19) . ?
C9B C10B 1.426(19) . ?
C9B C14B 1.419(17) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.39(2) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.393(18) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.390(17) . ?
C13B C14B 1.427(18) . ?
C13B N2B 1.19(3) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A N1A 1.141(19) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.370(10) . ?
C24A C23A 1.376(12) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.385(10) . ?
C26A H26A 0.9300 . ?
C26A C21A 1.380(10) . ?
C21A C22A 1.372(11) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.373(12) . ?
C23A H23A 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.35(2) . ?
C24B C23B 1.45(4) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.375(15) . ?
C26B H26B 0.9300 . ?
C26B C21B 1.376(17) . ?
C21B C22B 1.42(2) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.43(2) . ?
C23B H23B 0.9300 . ?
C35B H35B 0.9300 . ?
C35B C36B 1.37(2) . ?
C35B C34B 1.41(2) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.367(18) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.409(17) . ?
C38B H38B 0.9300 . ?
C38B C33B 1.354(19) . ?
C33B C34B 1.43(2) . ?
C34B H34B 0.9300 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.380(10) . ?
C37A C38A 1.381(9) . ?
C36A H36A 0.9300 . ?
C36A C35A 1.371(11) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.373(11) . ?
C34A H34A 0.9300 . ?
C34A C33A 1.372(11) . ?
C33A C38A 1.389(11) . ?
C38A H38A 0.9300 . ?

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
P1 Rh1 P2 177.22(4) . 2_666 ?
P1 Rh1 Cl1 91.07(4) . . ?
P2 Rh1 Cl1 86.39(4) 2_666 . ?
C1 Rh1 P1 88.81(13) . . ?
C1 Rh1 P2 93.78(13) . 2_666 ?
C1 Rh1 Cl1 177.36(15) . . ?
C2 P1 Rh1 112.16(16) . . ?
C2 P1 C15A 98.8(5) . . ?
C2 P1 C21B 97.2(4) . . ?
C15B P1 Rh1 116.4(5) . . ?
C15B P1 C2 109.6(5) . . ?
C15B P1 C21B 104.6(7) . . ?
C15A P1 Rh1 115.2(4) . . ?
C21A P1 Rh1 108.1(4) . . ?
C21A P1 C2 113.4(4) . . ?
C21A P1 C15A 109.1(5) . . ?
C21B P1 Rh1 115.0(4) . . ?
C3 P2 Rh1 111.45(18) . 2_666 ?
C3 P2 C33B 101.8(6) . . ?
C27 P2 Rh1 118.53(17) . 2_666 ?
C27 P2 C3 103.8(3) . . ?
C27 P2 C33B 112.0(5) . . ?
C33A P2 Rh1 118.0(4) . 2_666 ?
C33A P2 C3 102.8(6) . . ?
C33A P2 C27 100.1(5) . . ?
C2 N1B C4B 116.7(14) . . ?
C5B N1B C2 135.6(17) . . ?
C5B N1B C4B 107.3(16) . . ?
C3 N2A C13A 122.9(17) . . ?
C3 N2A C4A 117.3(18) . . ?
C4A N2A C13A 104.2(16) . . ?
S1 C1 Rh1 178.2(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.7(7) . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.4 . . ?
P2 C3 H3AA 106.9 . . ?
P2 C3 H3AB 106.9 . . ?
P2 C3 H3BC 110.1 . . ?
P2 C3 H3BD 110.1 . . ?
N2A C3 P2 121.8(8) . . ?
N2A C3 H3AA 106.9 . . ?
N2A C3 H3AB 106.9 . . ?
H3AA C3 H3AB 106.7 . . ?
H3BC C3 H3BD 108.5 . . ?
N2B C3 P2 107.8(7) . . ?
N2B C3 H3BC 110.1 . . ?
N2B C3 H3BD 110.1 . . ?
P1 C2 H2BC 108.5 . . ?
P1 C2 H2BD 108.5 . . ?
P1 C2 H2AA 106.9 . . ?
P1 C2 H2AB 106.9 . . ?
N1B C2 P1 115.1(10) . . ?
N1B C2 H2BC 108.5 . . ?
N1B C2 H2BD 108.5 . . ?
H2BC C2 H2BD 107.5 . . ?
H2AA C2 H2AB 106.7 . . ?
N1A C2 P1 121.8(11) . . ?
N1A C2 H2AA 106.9 . . ?
N1A C2 H2AB 106.9 . . ?
C28 C27 P2 119.2(4) . . ?
C28 C27 C32 119.4(6) . . ?
C32 C27 P2 121.4(5) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 C27 119.0(7) . . ?
C31 C32 H32 120.5 . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
Cl2 C39 Cl3A 102.4(5) . . ?
Cl2 C39 Cl4B 111.6(5) . . ?
Cl2 C39 H39 112.0 . . ?
Cl2 C39 H39A 107.9 . . ?
Cl3A C39 H39 112.0 . . ?
Cl4B C39 H39A 107.9 . . ?
Cl4A C39 Cl2 110.1(6) . . ?
Cl4A C39 Cl3A 108.0(7) . . ?
Cl4A C39 H39 112.0 . . ?
Cl3B C39 Cl2 113.6(6) . . ?
Cl3B C39 Cl4B 107.7(7) . . ?
Cl3B C39 H39A 107.9 . . ?
N1B C4B H4BA 109.1 . . ?
N1B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.9 . . ?
N2B C4B N1B 112.3(14) . . ?
N2B C4B H4BA 109.1 . . ?
N2B C4B H4BB 109.1 . . ?
C18B C19B H19B 121.3 . . ?
C20B C19B H19B 121.3 . . ?
C20B C19B C18B 117.3(14) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B C19B 120.5(13) . . ?
C17B C18B H18B 119.8 . . ?
C18B C17B H17B 119.5 . . ?
C18B C17B C16B 121.0(12) . . ?
C16B C17B H17B 119.5 . . ?
C17B C16B H16B 119.2 . . ?
C17B C16B C15B 121.6(13) . . ?
C15B C16B H16B 119.2 . . ?
C16B C15B P1 124.2(11) . . ?
C16B C15B C20B 116.7(16) . . ?
C20B C15B P1 118.9(12) . . ?
C19B C20B C15B 122.8(14) . . ?
C19B C20B H20B 118.6 . . ?
C15B C20B H20B 118.6 . . ?
C17A C16A H16A 120.5 . . ?
C17A C16A C15A 119.1(10) . . ?
C15A C16A H16A 120.5 . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.6(10) . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.2(10) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.1(11) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.3 . . ?
C15A C20A C19A 119.4(11) . . ?
C15A C20A H20A 120.3 . . ?
C16A C15A P1 121.3(8) . . ?
C20A C15A P1 117.6(8) . . ?
C20A C15A C16A 120.5(11) . . ?
C6A C5A C14A 119.9(10) . . ?
C6A C5A N1A 126.9(13) . . ?
C14A C5A N1A 112.9(13) . . ?
C5A C6A H6A 119.8 . . ?
C5A C6A C7A 120.5(10) . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A C6A 120.6(9) . . ?
C8A C7A H7A 119.7 . . ?
C7A C8A H8A 120.2 . . ?
C7A C8A C9A 119.7(9) . . ?
C9A C8A H8A 120.2 . . ?
C8A C9A C10A 120.9(9) . . ?
C8A C9A C14A 120.1(8) . . ?
C10A C9A C14A 119.0(9) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A C9A 120.2(10) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 119.4 . . ?
C10A C11A C12A 121.2(11) . . ?
C12A C11A H11A 119.4 . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A C11A 119.1(10) . . ?
C13A C12A H12A 120.4 . . ?
C12A C13A N2A 121.0(14) . . ?
C12A C13A C14A 119.9(11) . . ?
C14A C13A N2A 119.0(13) . . ?
C9A C14A C5A 119.2(9) . . ?
C13A C14A C5A 120.4(10) . . ?
C13A C14A C9A 120.2(9) . . ?
N1B C5B C6B 119.3(14) . . ?
N1B C5B C14B 120.4(14) . . ?
C6B C5B C14B 120.3(11) . . ?
C5B C6B H6B 119.9 . . ?
C5B C6B C7B 120.3(11) . . ?
C7B C6B H6B 119.9 . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B C6B 121.4(12) . . ?
C8B C7B H7B 119.3 . . ?
C7B C8B H8B 119.7 . . ?
C7B C8B C9B 120.6(11) . . ?
C9B C8B H8B 119.7 . . ?
C8B C9B C10B 121.4(13) . . ?
C8B C9B C14B 120.4(12) . . ?
C14B C9B C10B 118.2(13) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B C9B 119.6(12) . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B H11B 118.9 . . ?
C10B C11B C12B 122.3(12) . . ?
C12B C11B H11B 118.9 . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B C11B 119.5(13) . . ?
C13B C12B H12B 120.2 . . ?
C12B C13B C14B 119.6(14) . . ?
N2B C13B C12B 125.8(18) . . ?
N2B C13B C14B 114.5(17) . . ?
C9B C14B C5B 117.0(13) . . ?
C9B C14B C13B 120.5(13) . . ?
C13B C14B C5B 122.5(12) . . ?
N2A C4A H4AA 108.2 . . ?
N2A C4A H4AB 108.2 . . ?
H4AA C4A H4AB 107.4 . . ?
N1A C4A N2A 116.4(18) . . ?
N1A C4A H4AA 108.2 . . ?
N1A C4A H4AB 108.2 . . ?
C25A C24A H24A 119.8 . . ?
C25A C24A C23A 120.3(10) . . ?
C23A C24A H24A 119.8 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.3(9) . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A H26A 120.2 . . ?
C21A C26A C25A 119.6(9) . . ?
C21A C26A H26A 120.2 . . ?
C26A C21A P1 124.1(8) . . ?
C22A C21A P1 116.6(8) . . ?
C22A C21A C26A 119.3(10) . . ?
C21A C22A H22A 119.3 . . ?
C21A C22A C23A 121.4(12) . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A C24A 119.1(13) . . ?
C22A C23A H23A 120.4 . . ?
C25B C24B H24B 119.5 . . ?
C25B C24B C23B 121.0(14) . . ?
C23B C24B H24B 119.5 . . ?
C24B C25B H25B 119.8 . . ?
C24B C25B C26B 120.4(12) . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B H26B 119.5 . . ?
C25B C26B C21B 121.0(12) . . ?
C21B C26B H26B 119.5 . . ?
C26B C21B P1 123.5(11) . . ?
C26B C21B C22B 122.0(13) . . ?
C22B C21B P1 114.4(12) . . ?
C21B C22B H22B 121.7 . . ?
C21B C22B C23B 117(2) . . ?
C23B C22B H22B 121.7 . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B C24B 119(3) . . ?
C22B C23B H23B 120.6 . . ?
C36B C35B H35B 119.2 . . ?
C36B C35B C34B 121.7(14) . . ?
C34B C35B H35B 119.2 . . ?
C35B C36B H36B 120.5 . . ?
C37B C36B C35B 119.0(14) . . ?
C37B C36B H36B 120.5 . . ?
C36B C37B H37B 120.2 . . ?
C36B C37B C38B 119.6(12) . . ?
C38B C37B H37B 120.2 . . ?
C37B C38B H38B 118.4 . . ?
C33B C38B C37B 123.3(13) . . ?
C33B C38B H38B 118.4 . . ?
C38B C33B P2 127.3(14) . . ?
C38B C33B C34B 116.9(15) . . ?
C34B C33B P2 115.1(13) . . ?
C35B C34B C33B 119.2(15) . . ?
C35B C34B H34B 120.4 . . ?
C33B C34B H34B 120.4 . . ?
C36A C37A H37A 120.1 . . ?
C36A C37A C38A 119.9(9) . . ?
C38A C37A H37A 120.1 . . ?
C37A C36A H36A 119.8 . . ?
C35A C36A C37A 120.4(11) . . ?
C35A C36A H36A 119.8 . . ?
C36A C35A H35A 120.2 . . ?
C36A C35A C34A 119.5(11) . . ?
C34A C35A H35A 120.2 . . ?
C35A C34A H34A 119.5 . . ?
C33A C34A C35A 120.9(12) . . ?
C33A C34A H34A 119.5 . . ?
C34A C33A P2 116.9(9) . . ?
C34A C33A C38A 119.4(11) . . ?
C38A C33A P2 122.6(10) . . ?
C37A C38A C33A 119.6(10) . . ?
C37A C38A H38A 120.2 . . ?
C33A C38A H38A 120.2 . . ?
C4B N2B C3 107.5(12) . . ?
C13B N2B C3 117.2(18) . . ?
C13B N2B C4B 116.9(19) . . ?
C2 N1A C5A 105.4(14) . . ?
C4A N1A C2 118.4(17) . . ?
C4A N1A C5A 122(2) . . ?

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 P1 C2 N1B -176.1(9) . . . . ?
Rh1 P1 C2 N1A 168.4(8) . . . . ?
Rh1 P1 C15B C16B 103.0(12) . . . . ?
Rh1 P1 C15B C20B -71.4(13) . . . . ?
Rh1 P1 C15A C16A 167.3(10) . . . . ?
Rh1 P1 C15A C20A -20.6(13) . . . . ?
Rh1 P1 C21A C26A -116.8(9) . . . . ?
Rh1 P1 C21A C22A 61.4(12) . . . . ?
Rh1 P1 C21B C26B -168.0(8) . . . . ?
Rh1 P1 C21B C22B 8.3(13) . . . . ?
Rh1 P2 C3 N2A 56.6(13) 2_666 . . . ?
Rh1 P2 C3 N2B 65.4(9) 2_666 . . . ?
Rh1 P2 C27 C28 -49.5(5) 2_666 . . . ?
Rh1 P2 C27 C32 131.9(4) 2_666 . . . ?
Rh1 P2 C33A C34A -11.8(17) 2_666 . . . ?
Rh1 P2 C33A C38A 156.5(11) 2_666 . . . ?
P1 C2 N1A C5A 109.7(15) . . . . ?
P1 C2 N1A C4A -110(2) . . . . ?
P1 C15B C20B C19B 176.1(10) . . . . ?
P1 C21A C22A C23A -180(2) . . . . ?
P1 C21B C22B C23B -179.4(18) . . . . ?
P2 C3 N2B C4B -115.6(10) . . . . ?
P2 C3 N2B C13B 110.3(16) . . . . ?
P2 C27 C32 C31 177.7(5) . . . . ?
P2 C33B C34B C35B -176.1(13) . . . . ?
P2 C33A C38A C37A -173.6(11) . . . . ?
N1B C4B N2B C3 163.1(11) . . . . ?
N1B C4B N2B C13B -63(2) . . . . ?
N1B C5B C6B C7B 178.3(16) . . . . ?
N1B C5B C14B C9B 179.9(19) . . . . ?
N1B C5B C14B C13B -1(3) . . . . ?
N2A C13A C14A C5A 10(4) . . . . ?
N2A C13A C14A C9A -174(2) . . . . ?
N2A C4A N1A C2 164.6(16) . . . . ?
N2A C4A N1A C5A -61(3) . . . . ?
C28 C27 C32 C31 -0.9(9) . . . . ?
C29 C30 C31 C32 2.2(13) . . . . ?
C29 C28 C27 P2 -176.6(5) . . . . ?
C29 C28 C27 C32 2.0(8) . . . . ?
C3 P2 C27 C28 74.7(4) . . . . ?
C3 P2 C27 C32 -103.9(5) . . . . ?
C3 P2 C33A C34A -134.9(14) . . . . ?
C3 P2 C33A C38A 33.4(15) . . . . ?
C3 N2A C13A C12A 22(3) . . . . ?
C3 N2A C13A C14A -161(2) . . . . ?
C3 N2A C4A N1A -170.8(18) . . . . ?
C2 P1 C15B C16B -128.3(11) . . . . ?
C2 P1 C15B C20B 57.2(12) . . . . ?
C2 P1 C15A C16A -73.0(12) . . . . ?
C2 P1 C15A C20A 99.0(11) . . . . ?
C2 P1 C21A C26A 118.2(9) . . . . ?
C2 P1 C21A C22A -63.6(13) . . . . ?
C2 P1 C21B C26B 73.5(10) . . . . ?
C2 P1 C21B C22B -110.3(12) . . . . ?
C2 N1B C4B N2B -128.0(17) . . . . ?
C2 N1B C5B C6B -26(3) . . . . ?
C2 N1B C5B C14B 154(2) . . . . ?
C27 P2 C3 N2A -72.0(12) . . . . ?
C27 P2 C3 N2B -63.3(9) . . . . ?
C27 P2 C33A C34A 118.3(14) . . . . ?
C27 P2 C33A C38A -73.4(14) . . . . ?
C27 C28 C29 C30 -1.1(10) . . . . ?
C27 C32 C31 C30 -1.2(11) . . . . ?
C31 C30 C29 C28 -1.1(12) . . . . ?
C4B N1B C2 P1 -85.6(15) . . . . ?
C4B N1B C5B C6B 161.9(12) . . . . ?
C4B N1B C5B C14B -18(2) . . . . ?
C19B C18B C17B C16B 2(2) . . . . ?
C18B C19B C20B C15B -2(2) . . . . ?
C18B C17B C16B C15B -3(2) . . . . ?
C17B C16B C15B P1 -173.1(11) . . . . ?
C17B C16B C15B C20B 1.4(19) . . . . ?
C16B C15B C20B C19B 1(2) . . . . ?
C15B P1 C2 N1B 53.0(11) . . . . ?
C15B P1 C21B C26B -39.0(12) . . . . ?
C15B P1 C21B C22B 137.2(13) . . . . ?
C20B C19B C18B C17B 0(2) . . . . ?
C16A C17A C18A C19A 0.1(15) . . . . ?
C17A C16A C15A P1 176.7(9) . . . . ?
C17A C16A C15A C20A 4.8(19) . . . . ?
C17A C18A C19A C20A -0.4(19) . . . . ?
C18A C19A C20A C15A 3(2) . . . . ?
C19A C20A C15A P1 -177.4(10) . . . . ?
C19A C20A C15A C16A -5(2) . . . . ?
C15A P1 C2 N1A 46.5(10) . . . . ?
C15A P1 C21A C26A 9.1(12) . . . . ?
C15A P1 C21A C22A -172.7(12) . . . . ?
C15A C16A C17A C18A -2.2(14) . . . . ?
C5A C6A C7A C8A 3.4(11) . . . . ?
C6A C5A C14A C9A 0(3) . . . . ?
C6A C5A C14A C13A 175.4(18) . . . . ?
C6A C5A N1A C2 -9(2) . . . . ?
C6A C5A N1A C4A -148.2(19) . . . . ?
C6A C7A C8A C9A -3.1(18) . . . . ?
C7A C8A C9A C10A -176.1(14) . . . . ?
C7A C8A C9A C14A 1(2) . . . . ?
C8A C9A C10A C11A 173.9(16) . . . . ?
C8A C9A C14A C5A 0(3) . . . . ?
C8A C9A C14A C13A -175(2) . . . . ?
C9A C10A C11A C12A 0(3) . . . . ?
C10A C9A C14A C5A 177.7(17) . . . . ?
C10A C9A C14A C13A 2(3) . . . . ?
C10A C11A C12A C13A 5(3) . . . . ?
C11A C12A C13A N2A 170.8(19) . . . . ?
C11A C12A C13A C14A -6(4) . . . . ?
C12A C13A C14A C5A -173(2) . . . . ?
C12A C13A C14A C9A 2(4) . . . . ?
C13A N2A C3 P2 84(2) . . . . ?
C13A N2A C4A N1A 50(2) . . . . ?
C14A C5A C6A C7A -1.9(14) . . . . ?
C14A C5A N1A C2 178.1(15) . . . . ?
C14A C5A N1A C4A 39(3) . . . . ?
C14A C9A C10A C11A -4(3) . . . . ?
C5B N1B C2 P1 103(3) . . . . ?
C5B N1B C4B N2B 45(2) . . . . ?
C5B C6B C7B C8B 3(2) . . . . ?
C6B C5B C14B C9B 0(3) . . . . ?
C6B C5B C14B C13B 179.7(18) . . . . ?
C6B C7B C8B C9B -2(2) . . . . ?
C7B C8B C9B C10B 178.1(16) . . . . ?
C7B C8B C9B C14B 0(2) . . . . ?
C8B C9B C10B C11B -176.6(16) . . . . ?
C8B C9B C14B C5B 1(3) . . . . ?
C8B C9B C14B C13B -178.5(18) . . . . ?
C9B C10B C11B C12B -3(3) . . . . ?
C10B C9B C14B C5B -177.5(17) . . . . ?
C10B C9B C14B C13B 3(3) . . . . ?
C10B C11B C12B C13B 0(3) . . . . ?
C11B C12B C13B C14B 5(3) . . . . ?
C11B C12B C13B N2B -171(2) . . . . ?
C12B C13B C14B C5B 174(2) . . . . ?
C12B C13B C14B C9B -6(3) . . . . ?
C12B C13B N2B C3 -13(3) . . . . ?
C12B C13B N2B C4B -143(2) . . . . ?
C14B C5B C6B C7B -2(2) . . . . ?
C14B C9B C10B C11B 2(3) . . . . ?
C14B C13B N2B C3 171.0(16) . . . . ?
C14B C13B N2B C4B 41(3) . . . . ?
C4A N2A C3 P2 -47.7(15) . . . . ?
C4A N2A C13A C12A 159(2) . . . . ?
C4A N2A C13A C14A -24(3) . . . . ?
C24A C25A C26A C21A 0.2(13) . . . . ?
C25A C24A C23A C22A 1(4) . . . . ?
C25A C26A C21A P1 179.4(8) . . . . ?
C25A C26A C21A C22A 1.2(18) . . . . ?
C26A C21A C22A C23A -1(3) . . . . ?
C21A P1 C2 N1A -68.8(10) . . . . ?
C21A P1 C15A C16A 45.6(13) . . . . ?
C21A P1 C15A C20A -142.4(11) . . . . ?
C21A C22A C23A C24A 0(5) . . . . ?
C23A C24A C25A C26A -1(2) . . . . ?
C24B C25B C26B C21B 1.6(19) . . . . ?
C25B C24B C23B C22B -3(4) . . . . ?
C25B C26B C21B P1 176.0(10) . . . . ?
C25B C26B C21B C22B 0(2) . . . . ?
C26B C21B C22B C23B -3(3) . . . . ?
C21B P1 C2 N1B -55.4(10) . . . . ?
C21B P1 C15B C16B -25.0(14) . . . . ?
C21B P1 C15B C20B 160.5(11) . . . . ?
C21B C22B C23B C24B 5(4) . . . . ?
C23B C24B C25B C26B 0(3) . . . . ?
C35B C36B C37B C38B -4(3) . . . . ?
C36B C35B C34B C33B 1(3) . . . . ?
C36B C37B C38B C33B -1(3) . . . . ?
C37B C38B C33B P2 175.2(13) . . . . ?
C37B C38B C33B C34B 5(2) . . . . ?
C38B C33B C34B C35B -5(2) . . . . ?
C33B P2 C3 N2B -179.7(9) . . . . ?
C33B P2 C27 C28 -176.3(7) . . . . ?
C33B P2 C27 C32 5.1(8) . . . . ?
C34B C35B C36B C37B 4(3) . . . . ?
C37A C36A C35A C34A 1.7(17) . . . . ?
C36A C37A C38A C33A 3.3(19) . . . . ?
C36A C35A C34A C33A -4(2) . . . . ?
C35A C34A C33A P2 174.6(13) . . . . ?
C35A C34A C33A C38A 6(3) . . . . ?
C34A C33A C38A C37A -6(2) . . . . ?
C33A P2 C3 N2A -176.0(13) . . . . ?
C33A P2 C27 C28 -179.3(6) . . . . ?
C33A P2 C27 C32 2.1(7) . . . . ?
C38A C37A C36A C35A -1.4(15) . . . . ?
N2B C13B C14B C5B -10(3) . . . . ?
N2B C13B C14B C9B 170(2) . . . . ?
N1A C5A C6A C7A -174.1(16) . . . . ?
N1A C5A C14A C9A 173(2) . . . . ?
N1A C5A C14A C13A -11(3) . . . . ?


_ins_header                      
;
TITL LJW-340_scale2 in P1 
REM P1 (#1 in standard setting)
CELL 1.54184  12.145872  12.775942  13.167544  70.3955  77.8441  84.9285
ZERR    3.00   0.000569   0.000753   0.000723   0.0052   0.0043   0.0043
LATT -1
SFAC C H N P S Cl Rh
UNIT 75.00 75.00 6.00 6.00 3.00 3.00 3.00
TREF
HKLF 4
END
;
_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.817



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_ljw-test-51_scale
_database_code_depnum_ccdc_archive 'CCDC 2222025'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;




_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N2 O P2 Rh, F6 P, C6 H6'
_chemical_formula_sum            'C44 H36 F6 N2 O P3 Rh'
_chemical_formula_weight         918.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H42F6OP3Rh
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      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                   15.2904(3)
_cell_length_b                   16.1205(5)
_cell_length_c                   19.0392(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.181(3)
_cell_angle_gamma                90
_cell_volume                     4529.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1270
_cell_measurement_theta_min      4.0410
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 9 3 0.0228
-3 -8 -5 0.0405
1 -5 10 0.0443
9 3 -6 0.0373
0 -8 7 0.0405
0 8 -8 0.0185
9 -3 -6 0.0396
2 -8 -8 0.0242
-2 8 8 0.0393
-10 -2 2 0.0469
2 4 -12 0.0134

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9816 9.4890 2.5799 0.9116 -0.2425 0.3318
-3.2585 -8.0344 -5.4970 -0.9387 -0.0454 -0.3417
0.9044 -5.1732 10.0111 0.0780 0.9965 0.0284
9.1029 3.2032 -6.0052 0.0940 -0.3238 0.9414
0.1179 -8.1220 7.4941 -0.2845 0.9571 -0.0545
0.4204 8.1131 -7.6654 0.2831 -0.9529 0.1085
9.2047 -2.6081 -6.3299 -0.3783 -0.0325 0.9251
1.5302 -8.0010 -7.9583 -0.9865 -0.0790 0.1432
-1.8772 7.9357 8.0476 0.9808 0.0787 -0.1783
-9.7069 -2.0497 2.2947 -0.1869 -0.0125 -0.9823
2.0728 3.7206 -11.5285 -0.2234 -0.9377 0.2660

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17713
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.937
_diffrn_reflns_theta_min         4.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00   14.00    --   36.65  57.00-120.00   84
  2  ω    -33.00  66.00   1.00   14.00    --   36.65 -19.00 -90.00   99
  3  ω     34.00  90.00   1.00   14.00    --   36.65-125.00 -30.00   56
  4  ω    -21.00  62.00   1.00   14.00    --   36.65 -77.00  90.00   83
  5  ω     43.00  70.00   1.00   57.50    --  109.99-111.00 120.00   27
  6  ω    115.00 178.00   1.00   57.50    --  109.99 111.00-180.00   63
  7  ω     43.00 127.00   1.00   57.50    --  109.99 -45.00-180.00   84
  8  ω    141.00 168.00   1.00   57.50    --  109.99  45.00 -30.00   27
  9  ω     76.00 176.00   1.00   57.50    --  109.99  15.00  30.00  100
 10  ω     63.00 109.00   1.00   57.50    --  109.99-111.00-120.00   46
 11  ω     93.00 121.00   1.00   57.50    --  109.99  45.00 -30.00   28
 12  ω     77.00 109.00   1.00   57.50    --  109.99-111.00 120.00   32
 13  ω     46.00 121.00   1.00   57.50    --  109.99 -45.00 -90.00   75
 14  ω     54.00 137.00   1.00   57.50    --  109.99 -77.00  90.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137810000
_diffrn_orient_matrix_UB_12      0.0788793000
_diffrn_orient_matrix_UB_13      0.0473110000
_diffrn_orient_matrix_UB_21      0.0289607000
_diffrn_orient_matrix_UB_22      -0.0534965000
_diffrn_orient_matrix_UB_23      0.0692834000
_diffrn_orient_matrix_UB_31      0.0993224000
_diffrn_orient_matrix_UB_32      0.0047588000
_diffrn_orient_matrix_UB_33      -0.0036761000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6124
_reflns_number_total             8798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.000
_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)+(0.0512P)²+3.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1G-C1L
 1.38 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.36 with sigma of 0.02
 C1H-C1I = C1I-C1J
 1.36 with sigma of 0.02
 C1G-C1H = C1J-C1K = C1K-C1L
 1.37 with sigma of 0.02
 C1A-C1B = C1D-C1E = C1E-C1F
 1.37 with sigma of 0.02
 C1A-C1F
 1.38 with sigma of 0.02
 C1H-C1J
 2.36 with sigma of 0.04
 C1A-C1C = C1C-C1E = C1D-C1F
 2.37 with sigma of 0.04
 C1A-C1E
 2.38 with sigma of 0.04
 C1G-C1I = C1I-C1K = C1J-C1L
 2.37 with sigma of 0.04
 C1G-C1K
 2.38 with sigma of 0.04
 C1B-C1D
 2.36 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 C1A-C1E \\sim C1A-C1C \\sim C1E-C1C \\sim C1D-C1B \\sim C1D-C1F \\sim C1F-C1B
 with sigma of 0.04
 C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C1L \\sim C1L-C1G
 with sigma of 0.02
 C1G-C1K \\sim C1G-C1I \\sim C1K-C1I \\sim C1J-C1H \\sim C1J-C1L \\sim C1L-C1H
 with sigma of 0.04
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
 C24-H24 \\sim C24A-H24A
 with sigma of 0.02
 C22-H23 \\sim C22A-H23A
 with sigma of 0.04
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 H25-C26 \\sim H25A-C26A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C22-H22 \\sim C22A-H22A
 with sigma of 0.02
 H22-C23 \\sim H22A-C23A
 with sigma of 0.04
 C25-H25 \\sim C25A-H25A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C26-H26 \\sim C26A-H26A
 with sigma of 0.02
 C23-H23 \\sim C23A-H23A
 with sigma of 0.02
 H25-C24 \\sim H25A-C24A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C24-H23 \\sim C24A-H23A
 with sigma of 0.04
 C21-C25 \\sim C21A-C25A
 with sigma of 0.04
 H24-C23 \\sim H24A-C23A
 with sigma of 0.04
 C26-C22 \\sim C26A-C22A
 with sigma of 0.04
 C21-H26 \\sim C21A-H26A
 with sigma of 0.04
 C21-H22 \\sim C21A-H22A
 with sigma of 0.04
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 H21-C26 \\sim H21A-C26A
 with sigma of 0.04
 H21-C22 \\sim H21A-C22A
 with sigma of 0.04
 C21-H21 \\sim C21A-H21A
 with sigma of 0.02
 C21-C26 \\sim C21A-C26A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C25-H24 \\sim C25A-H24A
 with sigma of 0.04
 C25-H26 \\sim C25A-H26A
 with sigma of 0.04
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma of 0.1
4. Rigid bond restraints
 C24, C23, C22, C21, C26, C25
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C23 \\sim C22 \\sim C21 \\sim C26: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C21) = Uanis(C22) = Uanis(C24) = Uanis(C23) = Uanis(C25) = Uanis(C26)
Uanis(C21) = Uanis(C22A) = Uanis(C22) = Uanis(C23) = Uanis(C23A) = Uanis(C24) =
Uanis(C24A) = Uanis(C25) = Uanis(C25A) = Uanis(C26) = Uanis(C26A) = Uanis(C21A)
6. Rigid body (RIGU) restrains
 C1G, C1H, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=
 Sof(C1E)=Sof(H1E)=Sof(C1F)=1-FVAR(1)
 Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=
 Sof(C1K)=Sof(H1K)=Sof(C1L)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C25A)=
 Sof(H25A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(2)
 Sof(C21)=Sof(H21)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=Sof(C26)=Sof(H26)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=FVAR(2)
8.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
8.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C6(H6), C7(H7), C28(H28), C34(H34), C32(H32), C16(H16),
 C11(H11), C8(H8), C20(H20), C29(H29), C38(H38), C18(H18), C17(H17), C37(H37),
 C36(H36), C31(H31), C30(H30), C35(H35), C19(H19), C1A(H1A), C1B(H1B), C1C(H1C),
  C1D(H1D), C1E(H1E), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J), C1K(H1K),
 C21(H21), C25(H25), C24(H24), C26(H26), C22(H22), C23(H23), C26A(H26A),
 C21A(H21A), C22A(H22A), C25A(H25A), C23A(H23A), C24A(H24A)
;
_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 0.78874(2) 0.53021(2) 0.50881(2) 0.03352(9) Uani 1 1 d . . . . .
P1 P 0.74942(7) 0.63391(7) 0.42640(6) 0.0359(2) Uani 1 1 d . . . . .
P2 P 0.80233(7) 0.40548(7) 0.56365(6) 0.0345(2) Uani 1 1 d . . . . .
P3 P 0.94587(9) 0.70467(8) 0.74922(7) 0.0495(3) Uani 1 1 d . . . . .
F4 F 1.0025(2) 0.6253(2) 0.78428(19) 0.0718(9) Uani 1 1 d . . . . .
F6 F 0.8553(2) 0.6580(2) 0.7518(2) 0.0783(10) Uani 1 1 d . . . . .
F5 F 0.9555(2) 0.74082(19) 0.82874(16) 0.0629(8) Uani 1 1 d . . . . .
O1 O 0.98914(18) 0.5681(2) 0.55883(19) 0.0487(8) Uani 1 1 d . . . . .
N1 N 0.5996(2) 0.5349(2) 0.41051(18) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.6254(2) 0.4201(2) 0.48606(18) 0.0324(7) Uani 1 1 d . . . . .
F3 F 1.0360(2) 0.7520(2) 0.74759(19) 0.0775(10) Uani 1 1 d . . . . .
F1 F 0.8890(3) 0.7841(2) 0.7149(2) 0.0826(11) Uani 1 1 d . . . . .
F2 F 0.9371(3) 0.6683(2) 0.67032(18) 0.0878(12) Uani 1 1 d . . . . .
C13 C 0.5351(3) 0.3919(3) 0.4610(2) 0.0340(9) Uani 1 1 d . . . . .
C14 C 0.4768(3) 0.4393(3) 0.4052(2) 0.0353(9) Uani 1 1 d . . . . .
C3 C 0.6299(2) 0.6104(3) 0.3817(2) 0.0361(9) Uani 1 1 d . . . . .
H3A H 0.591616 0.657452 0.388804 0.043 Uiso 1 1 calc R U . . .
H3B H 0.622441 0.603724 0.328718 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5083(3) 0.5117(3) 0.3785(2) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.6849(3) 0.3682(3) 0.5418(2) 0.0364(9) Uani 1 1 d . . . . .
H4A H 0.682593 0.310290 0.524097 0.044 Uiso 1 1 calc R U . . .
H4B H 0.663131 0.368693 0.586380 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9136(3) 0.5574(3) 0.5425(2) 0.0381(9) Uani 1 1 d . . . . .
C9 C 0.3854(3) 0.4135(3) 0.3768(2) 0.0390(10) Uani 1 1 d . . . . .
C12 C 0.5035(3) 0.3221(3) 0.4872(2) 0.0411(10) Uani 1 1 d . . . . .
H12 H 0.542647 0.290408 0.524542 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3548(3) 0.3420(3) 0.4050(3) 0.0434(10) Uani 1 1 d . . . . .
H10 H 0.293731 0.324523 0.386657 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8621(3) 0.3304(3) 0.5222(3) 0.0400(10) Uani 1 1 d . . . . .
C15 C 0.7472(3) 0.7415(3) 0.4530(3) 0.0429(10) Uani 1 1 d . . . . .
C6 C 0.4522(3) 0.5565(3) 0.3234(3) 0.0434(11) Uani 1 1 d . . . . .
H6 H 0.473825 0.605039 0.305147 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3623(3) 0.5298(3) 0.2944(3) 0.0493(11) Uani 1 1 d . . . . .
H7 H 0.323710 0.560833 0.256150 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6572(3) 0.4909(3) 0.4639(2) 0.0342(9) Uani 1 1 d . . . . .
C33 C 0.8384(3) 0.3877(3) 0.6604(2) 0.0388(9) Uani 1 1 d . . . . .
C28 C 0.8301(3) 0.3162(3) 0.4474(3) 0.0502(12) Uani 1 1 d . . . . .
H28 H 0.776226 0.342669 0.420410 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8782(3) 0.4514(3) 0.7074(2) 0.0390(10) Uani 1 1 d . . . . .
H34 H 0.892706 0.502690 0.688550 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9410(3) 0.2911(3) 0.5603(3) 0.0516(12) Uani 1 1 d . . . . .
H32 H 0.963767 0.300193 0.611126 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7991(3) 0.7657(3) 0.5209(3) 0.0454(11) Uani 1 1 d . . . . .
H16 H 0.839592 0.727285 0.550487 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4126(3) 0.2975(3) 0.4587(3) 0.0458(11) Uani 1 1 d . . . . .
H11 H 0.391067 0.248997 0.477184 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3291(3) 0.4607(3) 0.3197(3) 0.0470(11) Uani 1 1 d . . . . .
H8 H 0.268140 0.444097 0.298966 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6883(3) 0.7996(3) 0.4089(3) 0.0562(14) Uani 1 1 d . . . . .
H20 H 0.653010 0.784107 0.361877 0.067 Uiso 1 1 calc R U . . .
C29 C 0.8767(4) 0.2634(4) 0.4126(3) 0.0628(15) Uani 1 1 d . . . . .
H29 H 0.854373 0.253680 0.361786 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8201(4) 0.3124(3) 0.6893(3) 0.0568(13) Uani 1 1 d . . . . .
H38 H 0.794139 0.268258 0.657540 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7338(4) 0.9021(3) 0.5031(4) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.728750 0.956541 0.520686 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7926(4) 0.8456(3) 0.5461(3) 0.0626(15) Uani 1 1 d . . . . .
H17 H 0.828487 0.861619 0.592764 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8395(4) 0.3012(4) 0.7634(3) 0.0681(17) Uani 1 1 d . . . . .
H37 H 0.826833 0.249532 0.782685 0.082 Uiso 1 1 calc R U . . .
C36 C 0.8775(4) 0.3656(4) 0.8103(3) 0.0592(14) Uani 1 1 d . . . . .
H36 H 0.890039 0.358166 0.861477 0.071 Uiso 1 1 calc R U . . .
C31 C 0.9867(4) 0.2388(3) 0.5244(4) 0.0649(16) Uani 1 1 d . . . . .
H31 H 1.040568 0.212039 0.550909 0.078 Uiso 1 1 calc R U . . .
C30 C 0.9549(4) 0.2251(4) 0.4506(4) 0.0692(17) Uani 1 1 d . . . . .
H30 H 0.986806 0.189355 0.426294 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8967(3) 0.4394(3) 0.7824(3) 0.0528(12) Uani 1 1 d . . . . .
H35 H 0.923035 0.483097 0.814548 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6822(4) 0.8791(3) 0.4345(4) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.642557 0.918200 0.405007 0.095 Uiso 1 1 calc R U . . .
C1A C 0.8504(13) 0.5708(13) 0.3421(11) 0.056(4) Uani 0.48(3) 1 d D U P A 1
H1A H 0.848979 0.522112 0.369913 0.067 Uiso 0.48(3) 1 calc R U P A 1
C1B C 0.8970(9) 0.5705(17) 0.2884(8) 0.078(5) Uani 0.48(3) 1 d D U P A 1
H1B H 0.926580 0.521493 0.279108 0.093 Uiso 0.48(3) 1 calc R U P A 1
C1C C 0.9003(10) 0.641(2) 0.2488(7) 0.085(7) Uani 0.48(3) 1 d D U P A 1
H1C H 0.931452 0.640778 0.211737 0.101 Uiso 0.48(3) 1 calc R U P A 1
C1D C 0.8579(12) 0.713(2) 0.2631(10) 0.096(7) Uani 0.48(3) 1 d D U P A 1
H1D H 0.861873 0.762346 0.236896 0.115 Uiso 0.48(3) 1 calc R U P A 1
C1E C 0.8102(12) 0.7128(16) 0.3153(10) 0.070(5) Uani 0.48(3) 1 d D U P A 1
H1E H 0.779905 0.761624 0.323912 0.084 Uiso 0.48(3) 1 calc R U P A 1
C1F C 0.8062(16) 0.6415(14) 0.3553(11) 0.046(4) Uani 0.48(3) 1 d D U P A 1
C1G C 0.8416(14) 0.5396(14) 0.3450(9) 0.066(5) Uani 0.52(3) 1 d D U P A 2
H1G H 0.840982 0.497994 0.380159 0.079 Uiso 0.52(3) 1 calc R U P A 2
C1H C 0.8796(14) 0.5223(17) 0.2881(9) 0.092(6) Uani 0.52(3) 1 d D U P A 2
H1H H 0.904218 0.468970 0.283837 0.111 Uiso 0.52(3) 1 calc R U P A 2
C1I C 0.8812(12) 0.5822(19) 0.2384(9) 0.093(6) Uani 0.52(3) 1 d D U P A 2
H1I H 0.908322 0.570977 0.199854 0.112 Uiso 0.52(3) 1 calc R U P A 2
C1J C 0.8441(15) 0.6589(18) 0.2433(10) 0.110(7) Uani 0.52(3) 1 d D U P A 2
H1J H 0.843521 0.699847 0.207321 0.132 Uiso 0.52(3) 1 calc R U P A 2
C1K C 0.8074(15) 0.6764(13) 0.3009(10) 0.083(5) Uani 0.52(3) 1 d D U P A 2
H1K H 0.783945 0.730093 0.305689 0.100 Uiso 0.52(3) 1 calc R U P A 2
C1L C 0.8051(19) 0.6158(13) 0.3512(12) 0.056(5) Uani 0.52(3) 1 d D U P A 2
C21 C 0.6963(8) 0.1311(10) 0.4631(6) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H21 H 0.724872 0.148362 0.426797 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C25 C 0.6994(9) 0.1201(8) 0.5876(7) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H25 H 0.732395 0.121412 0.637401 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C24 C 0.6066(9) 0.1042(7) 0.5673(7) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H24 H 0.574443 0.099536 0.603602 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C26 C 0.7415(9) 0.1338(7) 0.5335(6) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H26 H 0.804537 0.145504 0.546211 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C22 C 0.6065(7) 0.1025(7) 0.4432(6) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H22 H 0.577895 0.088527 0.394092 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C23 C 0.5612(8) 0.0953(7) 0.4953(7) 0.0759(10) Uani 0.618(8) 1 d D U P B 1
H23 H 0.497969 0.084051 0.482034 0.091 Uiso 0.618(8) 1 calc DR U P B 1
C26A C 0.7678(12) 0.1251(12) 0.5172(9) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H26A H 0.827051 0.136802 0.512811 0.16(10) Uiso 0.382(8) 1 calc DR . P B 2
C21A C 0.6989(11) 0.1189(16) 0.4569(9) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H21A H 0.709808 0.107113 0.411023 0.16(10) Uiso 0.382(8) 1 calc DR . P B 2
C22A C 0.6109(11) 0.1302(12) 0.4635(9) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H22A H 0.564017 0.149872 0.423736 1.5(17) Uiso 0.382(8) 1 calc DR . P B 2
C25A C 0.7542(13) 0.1147(11) 0.5851(9) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H25A H 0.803861 0.108850 0.626928 0.12(7) Uiso 0.382(8) 1 calc DR . P B 2
C23A C 0.5938(13) 0.1118(12) 0.5303(10) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H23A H 0.534306 0.098709 0.533423 0.4(3) Uiso 0.382(8) 1 calc DR . P B 2
C24A C 0.6646(13) 0.1130(13) 0.5909(10) 0.0759(10) Uani 0.382(8) 1 d D . P B 2
H24A H 0.653354 0.112703 0.637665 0.14(8) Uiso 0.382(8) 1 calc DR . 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 P1 2.2636(11) . ?
Rh1 P2 2.2499(11) . ?
Rh1 C2 1.899(4) . ?
Rh1 C1 2.069(4) . ?
P1 C3 1.842(4) . ?
P1 C15 1.810(5) . ?
P1 C1F 1.793(15) . ?
P1 C1L 1.871(17) . ?
P2 C4 1.835(4) . ?
P2 C27 1.817(5) . ?
P2 C33 1.802(4) . ?
P3 F4 1.590(3) . ?
P3 F6 1.588(3) . ?
P3 F5 1.593(3) . ?
P3 F3 1.583(3) . ?
P3 F1 1.589(4) . ?
P3 F2 1.585(3) . ?
O1 C2 1.128(5) . ?
N1 C3 1.460(5) . ?
N1 C5 1.420(5) . ?
N1 C1 1.358(5) . ?
N2 C13 1.412(5) . ?
N2 C4 1.465(5) . ?
N2 C1 1.350(5) . ?
C13 C14 1.418(6) . ?
C13 C12 1.369(6) . ?
C14 C5 1.408(6) . ?
C14 C9 1.423(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.373(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C10 1.401(7) . ?
C9 C8 1.420(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(7) . ?
C27 C28 1.399(7) . ?
C27 C32 1.387(6) . ?
C15 C16 1.384(6) . ?
C15 C20 1.413(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(7) . ?
C33 C34 1.394(6) . ?
C33 C38 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.383(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(7) . ?
C18 C19 1.387(9) . ?
C17 H17 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.393(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.366(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(9) . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C19 H19 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.392(10) . ?
C1A C1F 1.381(10) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.373(11) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.388(11) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.378(10) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.388(10) . ?
C1G H1G 0.9500 . ?
C1G C1H 1.385(10) . ?
C1G C1L 1.368(10) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.356(10) . ?
C1I H1I 0.9500 . ?
C1I C1J 1.375(10) . ?
C1J H1J 0.9500 . ?
C1J C1K 1.385(10) . ?
C1K H1K 0.9500 . ?
C1K C1L 1.374(10) . ?
C21 H21 0.9500 . ?
C21 C26 1.338(12) . ?
C21 C22 1.404(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(16) . ?
C25 C26 1.368(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.371(16) . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.356(13) . ?
C23 H23 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C21A 1.344(14) . ?
C26A C25A 1.373(17) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.397(15) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.397(16) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.402(18) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.360(19) . ?
C24A H24A 0.9500 . ?

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
P2 Rh1 P1 163.15(4) . . ?
C2 Rh1 P1 97.14(13) . . ?
C2 Rh1 P2 95.02(13) . . ?
C2 Rh1 C1 173.26(17) . . ?
C1 Rh1 P1 83.51(12) . . ?
C1 Rh1 P2 83.07(12) . . ?
C3 P1 Rh1 102.68(14) . . ?
C3 P1 C1L 102.1(10) . . ?
C15 P1 Rh1 122.30(16) . . ?
C15 P1 C3 103.75(19) . . ?
C15 P1 C1L 114.2(7) . . ?
C1F P1 Rh1 118.7(7) . . ?
C1F P1 C3 106.4(8) . . ?
C1F P1 C15 101.2(7) . . ?
C1L P1 Rh1 108.9(6) . . ?
C4 P2 Rh1 102.79(14) . . ?
C27 P2 Rh1 112.93(15) . . ?
C27 P2 C4 104.9(2) . . ?
C33 P2 Rh1 125.64(15) . . ?
C33 P2 C4 101.5(2) . . ?
C33 P2 C27 106.5(2) . . ?
F4 P3 F5 89.47(19) . . ?
F6 P3 F4 89.4(2) . . ?
F6 P3 F5 90.45(19) . . ?
F6 P3 F1 90.4(2) . . ?
F3 P3 F4 90.8(2) . . ?
F3 P3 F6 179.2(2) . . ?
F3 P3 F5 88.76(18) . . ?
F3 P3 F1 89.3(2) . . ?
F3 P3 F2 91.0(2) . . ?
F1 P3 F4 179.5(2) . . ?
F1 P3 F5 90.03(19) . . ?
F2 P3 F4 90.1(2) . . ?
F2 P3 F6 89.8(2) . . ?
F2 P3 F5 179.5(2) . . ?
F2 P3 F1 90.4(2) . . ?
C5 N1 C3 115.6(3) . . ?
C1 N1 C3 120.6(3) . . ?
C1 N1 C5 123.8(4) . . ?
C13 N2 C4 115.3(3) . . ?
C1 N2 C13 124.5(3) . . ?
C1 N2 C4 120.1(3) . . ?
N2 C13 C14 116.5(4) . . ?
C12 C13 N2 123.3(4) . . ?
C12 C13 C14 120.2(4) . . ?
C13 C14 C9 119.3(4) . . ?
C5 C14 C13 120.7(4) . . ?
C5 C14 C9 120.0(4) . . ?
P1 C3 H3A 109.2 . . ?
P1 C3 H3B 109.2 . . ?
N1 C3 P1 111.9(3) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C14 C5 N1 116.9(4) . . ?
C6 C5 N1 122.5(4) . . ?
C6 C5 C14 120.6(4) . . ?
P2 C4 H4A 109.4 . . ?
P2 C4 H4B 109.4 . . ?
N2 C4 P2 111.3(3) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
O1 C2 Rh1 174.0(4) . . ?
C10 C9 C14 119.2(4) . . ?
C10 C9 C8 122.5(4) . . ?
C8 C9 C14 118.2(4) . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C28 C27 P2 118.0(3) . . ?
C32 C27 P2 123.0(4) . . ?
C32 C27 C28 118.8(5) . . ?
C16 C15 P1 118.9(3) . . ?
C16 C15 C20 119.2(5) . . ?
C20 C15 P1 121.6(4) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
N1 C1 Rh1 121.3(3) . . ?
N2 C1 Rh1 121.4(3) . . ?
N2 C1 N1 117.4(3) . . ?
C34 C33 P2 120.3(3) . . ?
C38 C33 P2 120.2(3) . . ?
C38 C33 C34 119.2(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.5(5) . . ?
C37 C38 H38 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C1B C1A H1A 119.8 . . ?
C1F C1A H1A 119.8 . . ?
C1F C1A C1B 120.4(11) . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.0(11) . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.1 . . ?
C1B C1C C1D 119.9(10) . . ?
C1D C1C H1C 120.1 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.1(11) . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 119.8 . . ?
C1D C1E C1F 120.4(11) . . ?
C1F C1E H1E 119.8 . . ?
C1A C1F P1 115.9(10) . . ?
C1A C1F C1E 119.3(11) . . ?
C1E C1F P1 124.8(11) . . ?
C1H C1G H1G 119.6 . . ?
C1L C1G H1G 119.6 . . ?
C1L C1G C1H 120.9(11) . . ?
C1G C1H H1H 120.3 . . ?
C1I C1H C1G 119.3(11) . . ?
C1I C1H H1H 120.3 . . ?
C1H C1I H1I 119.7 . . ?
C1H C1I C1J 120.7(10) . . ?
C1J C1I H1I 119.7 . . ?
C1I C1J H1J 120.1 . . ?
C1I C1J C1K 119.8(11) . . ?
C1K C1J H1J 120.1 . . ?
C1J C1K H1K 120.1 . . ?
C1L C1K C1J 119.7(11) . . ?
C1L C1K H1K 120.1 . . ?
C1G C1L P1 118.9(10) . . ?
C1G C1L C1K 119.6(11) . . ?
C1K C1L P1 121.5(11) . . ?
C26 C21 H21 120.3 . . ?
C26 C21 C22 119.5(11) . . ?
C22 C21 H21 120.3 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C26 C25 C24 117.7(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(11) . . ?
C23 C24 H24 119.7 . . ?
C21 C26 C25 121.9(12) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(11) . . ?
C23 C22 H22 120.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(11) . . ?
C22 C23 H23 120.0 . . ?
C21A C26A H26A 119.4 . . ?
C21A C26A C25A 121.2(16) . . ?
C25A C26A H26A 119.4 . . ?
C26A C21A H21A 120.9 . . ?
C26A C21A C22A 118.2(15) . . ?
C22A C21A H21A 120.9 . . ?
C21A C22A H22A 121.0 . . ?
C23A C22A C21A 118.0(15) . . ?
C23A C22A H22A 121.0 . . ?
C26A C25A H25A 121.0 . . ?
C26A C25A C24A 118.0(16) . . ?
C24A C25A H25A 121.0 . . ?
C22A C23A H23A 120.9 . . ?
C24A C23A C22A 118.2(16) . . ?
C24A C23A H23A 120.9 . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A C25A 120.7(16) . . ?
C23A C24A H24A 119.6 . . ?

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 P1 C3 N1 -1.3(3) . . . . ?
Rh1 P1 C15 C16 23.1(5) . . . . ?
Rh1 P1 C15 C20 -151.7(4) . . . . ?
Rh1 P1 C1F C1A 19(2) . . . . ?
Rh1 P1 C1F C1E -159.7(17) . . . . ?
Rh1 P1 C1L C1G 15(2) . . . . ?
Rh1 P1 C1L C1K -167.5(19) . . . . ?
Rh1 P2 C4 N2 11.5(3) . . . . ?
Rh1 P2 C27 C28 -54.3(4) . . . . ?
Rh1 P2 C27 C32 121.2(4) . . . . ?
Rh1 P2 C33 C34 -13.2(4) . . . . ?
Rh1 P2 C33 C38 161.6(3) . . . . ?
P1 C15 C16 C17 -173.8(4) . . . . ?
P1 C15 C20 C19 173.6(5) . . . . ?
P2 C27 C28 C29 175.9(4) . . . . ?
P2 C27 C32 C31 -175.6(4) . . . . ?
P2 C33 C34 C35 173.1(3) . . . . ?
P2 C33 C38 C37 -173.6(5) . . . . ?
N1 C5 C6 C7 -179.9(4) . . . . ?
N2 C13 C14 C5 -1.7(6) . . . . ?
N2 C13 C14 C9 179.1(3) . . . . ?
N2 C13 C12 C11 -179.2(4) . . . . ?
C13 N2 C4 P2 174.6(3) . . . . ?
C13 N2 C1 Rh1 176.1(3) . . . . ?
C13 N2 C1 N1 -4.4(6) . . . . ?
C13 C14 C5 N1 -0.7(6) . . . . ?
C13 C14 C5 C6 178.7(4) . . . . ?
C13 C14 C9 C10 0.4(6) . . . . ?
C13 C14 C9 C8 -178.3(4) . . . . ?
C13 C12 C11 C10 0.0(7) . . . . ?
C14 C13 C12 C11 -0.1(6) . . . . ?
C14 C5 C6 C7 0.7(7) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
C14 C9 C8 C7 -1.4(6) . . . . ?
C3 P1 C15 C16 138.1(4) . . . . ?
C3 P1 C15 C20 -36.7(5) . . . . ?
C3 P1 C1F C1A -96.3(15) . . . . ?
C3 P1 C1F C1E 85(2) . . . . ?
C3 P1 C1L C1G -93.5(19) . . . . ?
C3 P1 C1L C1K 84(2) . . . . ?
C3 N1 C5 C14 -179.9(3) . . . . ?
C3 N1 C5 C6 0.7(6) . . . . ?
C3 N1 C1 Rh1 1.8(5) . . . . ?
C3 N1 C1 N2 -177.6(3) . . . . ?
C5 N1 C3 P1 -179.5(3) . . . . ?
C5 N1 C1 Rh1 -178.9(3) . . . . ?
C5 N1 C1 N2 1.6(6) . . . . ?
C5 C14 C9 C10 -178.9(4) . . . . ?
C5 C14 C9 C8 2.4(6) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C4 P2 C27 C28 56.9(4) . . . . ?
C4 P2 C27 C32 -127.6(4) . . . . ?
C4 P2 C33 C34 -128.2(4) . . . . ?
C4 P2 C33 C38 46.6(4) . . . . ?
C4 N2 C13 C14 -177.8(3) . . . . ?
C4 N2 C13 C12 1.3(6) . . . . ?
C4 N2 C1 Rh1 -1.5(5) . . . . ?
C4 N2 C1 N1 178.0(4) . . . . ?
C9 C14 C5 N1 178.5(4) . . . . ?
C9 C14 C5 C6 -2.1(6) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C12 C13 C14 C5 179.2(4) . . . . ?
C12 C13 C14 C9 -0.1(6) . . . . ?
C10 C9 C8 C7 179.9(4) . . . . ?
C27 P2 C4 N2 -106.8(3) . . . . ?
C27 P2 C33 C34 122.3(4) . . . . ?
C27 P2 C33 C38 -62.9(4) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C27 C32 C31 C30 0.2(8) . . . . ?
C15 P1 C3 N1 -129.5(3) . . . . ?
C15 P1 C1F C1A 155.5(14) . . . . ?
C15 P1 C1F C1E -23(2) . . . . ?
C15 P1 C1L C1G 155.3(16) . . . . ?
C15 P1 C1L C1K -27(2) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C15 C20 C19 C18 0.2(10) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C1 N1 C3 P1 -0.2(5) . . . . ?
C1 N1 C5 C14 0.8(6) . . . . ?
C1 N1 C5 C6 -178.5(4) . . . . ?
C1 N2 C13 C14 4.5(6) . . . . ?
C1 N2 C13 C12 -176.4(4) . . . . ?
C1 N2 C4 P2 -7.5(5) . . . . ?
C33 P2 C4 N2 142.5(3) . . . . ?
C33 P2 C27 C28 163.9(4) . . . . ?
C33 P2 C27 C32 -20.6(4) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C33 C38 C37 C36 0.1(9) . . . . ?
C28 C27 C32 C31 -0.1(7) . . . . ?
C28 C29 C30 C31 0.5(9) . . . . ?
C34 C33 C38 C37 1.3(8) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C32 C31 C30 C29 -0.4(9) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C20 C15 C16 C17 1.1(8) . . . . ?
C38 C33 C34 C35 -1.8(7) . . . . ?
C38 C37 C36 C35 -0.9(9) . . . . ?
C17 C18 C19 C20 0.8(12) . . . . ?
C37 C36 C35 C34 0.4(8) . . . . ?
C19 C18 C17 C16 -0.9(11) . . . . ?
C1A C1B C1C C1D 0.8(15) . . . . ?
C1B C1A C1F P1 -179.6(14) . . . . ?
C1B C1A C1F C1E -1(2) . . . . ?
C1B C1C C1D C1E -2(2) . . . . ?
C1C C1D C1E C1F 2(3) . . . . ?
C1D C1E C1F P1 178.1(17) . . . . ?
C1D C1E C1F C1A 0(3) . . . . ?
C1F P1 C3 N1 124.2(8) . . . . ?
C1F P1 C15 C16 -111.7(9) . . . . ?
C1F P1 C15 C20 73.5(9) . . . . ?
C1F C1A C1B C1C 0.9(16) . . . . ?
C1G C1H C1I C1J -1.3(17) . . . . ?
C1H C1G C1L P1 176.9(16) . . . . ?
C1H C1G C1L C1K -1(3) . . . . ?
C1H C1I C1J C1K 2(3) . . . . ?
C1I C1J C1K C1L -3(3) . . . . ?
C1J C1K C1L P1 -175.9(19) . . . . ?
C1J C1K C1L C1G 2(3) . . . . ?
C1L P1 C3 N1 111.6(7) . . . . ?
C1L P1 C15 C16 -111.7(10) . . . . ?
C1L P1 C15 C20 73.5(11) . . . . ?
C1L C1G C1H C1I 0.7(17) . . . . ?
C21 C22 C23 C24 -9.3(18) . . . . ?
C25 C24 C23 C22 -0.5(17) . . . . ?
C24 C25 C26 C21 -0.9(19) . . . . ?
C26 C21 C22 C23 14(2) . . . . ?
C26 C25 C24 C23 5.7(17) . . . . ?
C22 C21 C26 C25 -9(2) . . . . ?
C26A C21A C22A C23A -27(3) . . . . ?
C26A C25A C24A C23A 8(3) . . . . ?
C21A C26A C25A C24A -12(3) . . . . ?
C21A C22A C23A C24A 23(3) . . . . ?
C22A C23A C24A C25A -14(3) . . . . ?
C25A C26A C21A C22A 22(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 393.8 83.0 '2 C6H6'
2 0.500 0.500 0.000 393.8 83.0 '2 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL LJW-test-51_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  15.290426  16.120485  19.039241  90.0000 105.1813  90.0000
ZERR    4.00   0.000342   0.000460   0.000649   0.0000   0.0028   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O F P Rh
UNIT 200.00 168.00 4.00 24.00 12.00 4.00
REM  CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0
TEMP -123
SIZE 0.06 0.07 0.11
TREF
HKLF 4
END
;
_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.838



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_rh_sadabss
_database_code_depnum_ccdc_archive 'CCDC 2222552'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_rh_sadabss          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.933 Why?
RESPONSE: Low data completion ratio is due to the limitations of the instrument available
at the Australian Synchrotron operating under rotation data collection with a
fixed detector and affects some high angle data. 
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H64 Cl2 N4 O2 P4 Rh2'
_chemical_formula_sum            'C76 H64 Cl2 N4 O2 P4 Rh2'
_chemical_formula_weight         1465.91
_chemical_melting_point          ?
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'
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                   11.403(2)
_cell_length_b                   12.569(3)
_cell_length_c                   12.798(3)
_cell_angle_alpha                108.38(3)
_cell_angle_beta                 106.46(3)
_cell_angle_gamma                93.84(3)
_cell_volume                     1644.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    305
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.2826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.6506.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
Low data completion ratio is due to the limitations of the instrument available
at the Australian Synchrotron operating under rotation data collection with a
fixed detector and affects some high angle data. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30342
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.102
_diffrn_reflns_theta_min         1.733
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.740
_diffrn_detector_type            'Dectris Eiger 16M'
_diffrn_detector_area_resol_mean 13.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6274
_reflns_number_total             8517
_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_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXLE (HÃ\#188;bschle, 2011)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C32(H32), C28(H28), C31(H31), C10(H10), C17(H17), C38(H38),
 C26(H26), C11(H11), C22(H22), C29(H29), C34(H34), C23(H23), C35(H35), C16(H16),
  C8(H8), C36(H36), C20(H20), C7(H7), C6(H6), C25(H25), C24(H24), C37(H37),
 C30(H30), C18(H18), C19(H19)
;
_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 0.27923(2) 0.29953(2) 0.24049(2) 0.04480(11) Uani 1 1 d . . . . .
P2 P 0.72072(8) 0.88769(7) 0.76833(8) 0.04281(19) Uani 1 1 d . . . . .
Cl1 Cl 0.47941(9) 0.29478(8) 0.22072(9) 0.0553(2) Uani 1 1 d . . . . .
P1 P 0.29558(8) 0.49109(7) 0.26482(8) 0.0451(2) Uani 1 1 d . . . . .
O1 O 0.0226(3) 0.3042(2) 0.2452(3) 0.0644(7) Uani 1 1 d . . . . .
N2 N 0.5725(3) 0.8529(2) 0.5409(2) 0.0474(6) Uani 1 1 d . . . . .
N1 N 0.4908(3) 0.6832(2) 0.3732(2) 0.0480(7) Uani 1 1 d . . . . .
C14 C 0.6067(3) 0.8463(3) 0.3624(3) 0.0477(8) Uani 1 1 d . . . . .
C12 C 0.6688(3) 1.0252(3) 0.5274(3) 0.0520(8) Uani 1 1 d . . . . .
H12 H 0.672545 1.067527 0.602731 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6175(3) 0.9105(3) 0.4800(3) 0.0472(8) Uani 1 1 d . . . . .
C27 C 0.8467(3) 0.9595(3) 0.7401(3) 0.0440(7) Uani 1 1 d . . . . .
C5 C 0.5459(3) 0.7307(3) 0.3080(3) 0.0484(8) Uani 1 1 d . . . . .
C4 C 0.5806(3) 0.9061(3) 0.6616(3) 0.0463(7) Uani 1 1 d . . . . .
H4A H 0.507191 0.874709 0.673080 0.056 Uiso 1 1 calc R U . . .
H4B H 0.580526 0.986857 0.677767 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6552(3) 0.9010(3) 0.2977(3) 0.0511(8) Uani 1 1 d . . . . .
C33 C 0.7164(3) 0.9828(3) 0.9068(3) 0.0445(7) Uani 1 1 d . . . . .
C32 C 0.8863(3) 0.9011(3) 0.6473(3) 0.0501(8) Uani 1 1 d . . . . .
H32 H 0.853629 0.824629 0.605329 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2146(3) 0.5673(3) 0.3615(3) 0.0490(8) Uani 1 1 d . . . . .
C28 C 0.8985(3) 1.0739(3) 0.8025(3) 0.0523(8) Uani 1 1 d . . . . .
H28 H 0.873880 1.113684 0.865051 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9727(4) 0.9558(3) 0.6178(3) 0.0547(9) Uani 1 1 d . . . . .
H31 H 0.998416 0.916265 0.555815 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7103(3) 1.0185(3) 0.3510(4) 0.0560(9) Uani 1 1 d . . . . .
H10 H 0.742991 1.054634 0.309781 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2446(3) 0.5255(3) 0.1328(3) 0.0492(8) Uani 1 1 d . . . . .
C17 C 0.2072(4) 0.6567(4) 0.0295(4) 0.0610(10) Uani 1 1 d . . . . .
H17 H 0.200672 0.730175 0.029732 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8185(4) 0.9988(3) 1.0056(3) 0.0539(9) Uani 1 1 d . . . . .
H38 H 0.883164 0.958580 0.999153 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2567(4) 0.5784(3) 0.4797(3) 0.0548(9) Uani 1 1 d . . . . .
H26 H 0.331620 0.556308 0.509416 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7153(3) 1.0776(3) 0.4613(4) 0.0551(9) Uani 1 1 d . . . . .
H11 H 0.750157 1.154460 0.494189 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1016(3) 0.6007(3) 0.3212(3) 0.0532(8) Uani 1 1 d . . . . .
H22 H 0.071064 0.594347 0.243608 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9860(3) 1.1289(3) 0.7725(4) 0.0546(9) Uani 1 1 d . . . . .
H29 H 1.019809 1.205069 0.814881 0.066 Uiso 1 1 calc R U . . .
C1 C 0.1216(4) 0.3004(3) 0.2451(3) 0.0524(8) Uani 1 1 d . . . . .
C34 C 0.6193(4) 1.0414(3) 0.9184(3) 0.0513(8) Uani 1 1 d . . . . .
H34 H 0.550736 1.031030 0.853764 0.062 Uiso 1 1 calc R U . . .
C23 C 0.0339(4) 0.6433(4) 0.3946(4) 0.0629(10) Uani 1 1 d . . . . .
H23 H -0.041724 0.664710 0.365893 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6251(4) 1.1161(3) 1.0277(3) 0.0558(9) Uani 1 1 d . . . . .
H35 H 0.559721 1.154841 1.035879 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2356(4) 0.6359(3) 0.1335(4) 0.0540(9) Uani 1 1 d . . . . .
H16 H 0.248517 0.695199 0.203213 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4605(3) 0.5592(3) 0.3359(3) 0.0515(8) Uani 1 1 d . . . . .
H2A H 0.492629 0.537717 0.403672 0.062 Uiso 1 1 calc R U . . .
H2B H 0.505264 0.526847 0.282614 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6438(4) 0.8383(4) 0.1810(4) 0.0589(9) Uani 1 1 d . . . . .
H8 H 0.676080 0.872922 0.138374 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7265(4) 1.1324(3) 1.1229(3) 0.0574(9) Uani 1 1 d . . . . .
H36 H 0.730065 1.183236 1.194981 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2254(4) 0.4382(3) 0.0279(3) 0.0543(9) Uani 1 1 d . . . . .
H20 H 0.231067 0.364482 0.027015 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5860(4) 0.7275(4) 0.1304(4) 0.0597(9) Uani 1 1 d . . . . .
H7 H 0.579022 0.687508 0.053520 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5365(4) 0.6728(4) 0.1933(3) 0.0577(9) Uani 1 1 d . . . . .
H6 H 0.497252 0.597271 0.157406 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1888(4) 0.6213(3) 0.5514(4) 0.0624(10) Uani 1 1 d . . . . .
H25 H 0.218602 0.628037 0.629215 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5534(4) 0.7309(3) 0.4967(3) 0.0591(10) Uani 1 1 d . . . . .
H3A H 0.504753 0.701888 0.536010 0.071 Uiso 1 1 calc R U . . .
H3B H 0.633169 0.706131 0.514149 0.071 Uiso 1 1 calc R U . . .
C24 C 0.0784(4) 0.6542(3) 0.5109(4) 0.0623(10) Uani 1 1 d . . . . .
H24 H 0.033536 0.683526 0.560565 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8230(4) 1.0743(4) 1.1128(3) 0.0585(9) Uani 1 1 d . . . . .
H37 H 0.891433 1.085798 1.177912 0.070 Uiso 1 1 calc R U . . .
C30 C 1.0228(4) 1.0712(4) 0.6805(4) 0.0584(10) Uani 1 1 d . . . . .
H30 H 1.080748 1.108384 0.659495 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1887(4) 0.5690(4) -0.0744(4) 0.0658(11) Uani 1 1 d . . . . .
H18 H 0.170082 0.583471 -0.143711 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1978(4) 0.4595(4) -0.0751(4) 0.0647(11) Uani 1 1 d . . . . .
H19 H 0.185417 0.400371 -0.144821 0.078 Uiso 1 1 calc R U . . .


_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 P2 2.3201(10) 2_666 ?
Rh1 Cl1 2.3695(11) . ?
Rh1 P1 2.3158(10) . ?
Rh1 C1 1.816(4) . ?
P2 C27 1.826(4) . ?
P2 C4 1.866(3) . ?
P2 C33 1.815(4) . ?
P1 C21 1.822(4) . ?
P1 C15 1.822(4) . ?
P1 C2 1.849(4) . ?
O1 C1 1.133(5) . ?
N2 C13 1.389(5) . ?
N2 C4 1.449(4) . ?
N2 C3 1.434(5) . ?
N1 C5 1.417(5) . ?
N1 C2 1.463(4) . ?
N1 C3 1.439(5) . ?
C14 C13 1.430(5) . ?
C14 C5 1.425(5) . ?
C14 C9 1.426(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C12 C11 1.410(5) . ?
C27 C32 1.396(5) . ?
C27 C28 1.396(5) . ?
C5 C6 1.387(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 C10 1.427(5) . ?
C9 C8 1.415(6) . ?
C33 C38 1.403(5) . ?
C33 C34 1.386(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.368(5) . ?
C21 C26 1.408(5) . ?
C21 C22 1.391(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.404(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(6) . ?
C15 C16 1.395(5) . ?
C15 C20 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C17 C18 1.383(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.384(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.371(6) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(6) . ?
C16 H16 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.363(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.411(6) . ?
C6 H6 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.364(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C24 H24 0.9300 . ?
C37 H37 0.9300 . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9300 . ?

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
P2 Rh1 Cl1 85.69(4) 2_666 . ?
P1 Rh1 P2 174.58(3) . 2_666 ?
P1 Rh1 Cl1 91.61(4) . . ?
C1 Rh1 P2 94.49(12) . 2_666 ?
C1 Rh1 Cl1 176.17(12) . . ?
C1 Rh1 P1 88.52(12) . . ?
C27 P2 Rh1 118.86(11) . 2_666 ?
C27 P2 C4 102.04(16) . . ?
C4 P2 Rh1 113.11(12) . 2_666 ?
C33 P2 Rh1 113.28(11) . 2_666 ?
C33 P2 C27 104.67(17) . . ?
C33 P2 C4 103.10(16) . . ?
C21 P1 Rh1 112.85(12) . . ?
C21 P1 C15 107.04(17) . . ?
C21 P1 C2 105.30(17) . . ?
C15 P1 Rh1 116.42(12) . . ?
C15 P1 C2 105.46(18) . . ?
C2 P1 Rh1 108.98(12) . . ?
C13 N2 C4 122.9(3) . . ?
C13 N2 C3 117.9(3) . . ?
C3 N2 C4 116.4(3) . . ?
C5 N1 C2 118.5(3) . . ?
C5 N1 C3 113.6(3) . . ?
C3 N1 C2 110.2(3) . . ?
C5 C14 C13 121.6(3) . . ?
C5 C14 C9 119.6(3) . . ?
C9 C14 C13 118.8(3) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
N2 C13 C14 116.9(3) . . ?
C12 C13 N2 123.0(3) . . ?
C12 C13 C14 120.1(3) . . ?
C32 C27 P2 119.2(3) . . ?
C28 C27 P2 122.1(3) . . ?
C28 C27 C32 118.5(3) . . ?
N1 C5 C14 117.3(3) . . ?
C6 C5 N1 123.3(3) . . ?
C6 C5 C14 119.3(4) . . ?
P2 C4 H4A 108.6 . . ?
P2 C4 H4B 108.6 . . ?
N2 C4 P2 114.5(2) . . ?
N2 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C14 C9 C10 119.2(4) . . ?
C8 C9 C14 119.0(4) . . ?
C8 C9 C10 121.8(4) . . ?
C38 C33 P2 117.5(3) . . ?
C34 C33 P2 123.2(3) . . ?
C34 C33 C38 119.2(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C26 C21 P1 119.3(3) . . ?
C22 C21 P1 122.8(3) . . ?
C22 C21 C26 117.2(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C16 C15 P1 123.2(3) . . ?
C20 C15 P1 117.2(3) . . ?
C20 C15 C16 119.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
O1 C1 Rh1 176.9(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
P1 C2 H2A 107.7 . . ?
P1 C2 H2B 107.7 . . ?
N1 C2 P1 118.3(2) . . ?
N1 C2 H2A 107.7 . . ?
N1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.4 . . ?
N2 C3 N1 112.9(3) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?

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 P2 C27 C32 43.4(3) 2_666 . . . ?
Rh1 P2 C27 C28 -141.8(2) 2_666 . . . ?
Rh1 P2 C4 N2 -66.8(3) 2_666 . . . ?
Rh1 P2 C33 C38 64.4(3) 2_666 . . . ?
Rh1 P2 C33 C34 -117.1(3) 2_666 . . . ?
Rh1 P1 C21 C26 65.5(3) . . . . ?
Rh1 P1 C21 C22 -104.6(3) . . . . ?
Rh1 P1 C15 C16 172.6(3) . . . . ?
Rh1 P1 C15 C20 -13.5(4) . . . . ?
Rh1 P1 C2 N1 -172.4(2) . . . . ?
P2 C27 C32 C31 174.2(3) . . . . ?
P2 C27 C28 C29 -174.1(3) . . . . ?
P2 C33 C38 C37 177.0(3) . . . . ?
P2 C33 C34 C35 -177.8(3) . . . . ?
P1 C21 C26 C25 -171.1(3) . . . . ?
P1 C21 C22 C23 170.4(3) . . . . ?
P1 C15 C16 C17 174.0(3) . . . . ?
P1 C15 C20 C19 -174.0(3) . . . . ?
N1 C5 C6 C7 175.5(3) . . . . ?
C14 C5 C6 C7 -0.3(5) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
C14 C9 C8 C7 0.8(5) . . . . ?
C13 N2 C4 P2 -93.3(3) . . . . ?
C13 N2 C3 N1 -45.7(5) . . . . ?
C13 C14 C5 N1 3.0(5) . . . . ?
C13 C14 C5 C6 179.1(3) . . . . ?
C13 C14 C9 C10 -1.4(5) . . . . ?
C13 C14 C9 C8 -179.4(3) . . . . ?
C13 C12 C11 C10 0.5(5) . . . . ?
C27 P2 C4 N2 62.1(3) . . . . ?
C27 P2 C33 C38 -66.6(3) . . . . ?
C27 P2 C33 C34 111.9(3) . . . . ?
C27 C32 C31 C30 0.0(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C5 N1 C2 P1 -106.2(3) . . . . ?
C5 N1 C3 N2 51.2(5) . . . . ?
C5 C14 C13 N2 3.8(5) . . . . ?
C5 C14 C13 C12 -175.0(3) . . . . ?
C5 C14 C9 C10 176.8(3) . . . . ?
C5 C14 C9 C8 -1.2(5) . . . . ?
C4 P2 C27 C32 -81.7(3) . . . . ?
C4 P2 C27 C28 93.1(3) . . . . ?
C4 P2 C33 C38 -173.0(3) . . . . ?
C4 P2 C33 C34 5.5(3) . . . . ?
C4 N2 C13 C14 178.1(3) . . . . ?
C4 N2 C13 C12 -3.1(5) . . . . ?
C4 N2 C3 N1 152.9(3) . . . . ?
C9 C14 C13 N2 -178.0(3) . . . . ?
C9 C14 C13 C12 3.2(5) . . . . ?
C9 C14 C5 N1 -175.1(3) . . . . ?
C9 C14 C5 C6 0.9(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C9 C8 C7 C6 -0.2(6) . . . . ?
C33 P2 C27 C32 171.1(2) . . . . ?
C33 P2 C27 C28 -14.1(3) . . . . ?
C33 P2 C4 N2 170.5(2) . . . . ?
C33 C38 C37 C36 1.1(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C32 C31 C30 C29 0.8(5) . . . . ?
C21 P1 C15 C16 45.3(4) . . . . ?
C21 P1 C15 C20 -140.7(3) . . . . ?
C21 P1 C2 N1 -51.1(3) . . . . ?
C21 C26 C25 C24 0.2(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C28 C27 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C10 C9 C8 C7 -177.1(4) . . . . ?
C15 P1 C21 C26 -165.1(3) . . . . ?
C15 P1 C21 C22 24.8(4) . . . . ?
C15 P1 C2 N1 61.9(3) . . . . ?
C15 C20 C19 C18 -0.3(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C38 C33 C34 C35 0.6(5) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
C26 C25 C24 C23 0.4(6) . . . . ?
C11 C12 C13 N2 178.5(3) . . . . ?
C11 C12 C13 C14 -2.7(5) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C16 C15 C20 C19 0.2(6) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C2 P1 C21 C26 -53.3(3) . . . . ?
C2 P1 C21 C22 136.7(3) . . . . ?
C2 P1 C15 C16 -66.4(4) . . . . ?
C2 P1 C15 C20 107.5(3) . . . . ?
C2 N1 C5 C14 -162.3(3) . . . . ?
C2 N1 C5 C6 21.8(5) . . . . ?
C2 N1 C3 N2 -173.0(3) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C8 C7 C6 C5 -0.1(6) . . . . ?
C20 C15 C16 C17 0.2(6) . . . . ?
C3 N2 C13 C14 17.9(4) . . . . ?
C3 N2 C13 C12 -163.3(3) . . . . ?
C3 N2 C4 P2 67.1(4) . . . . ?
C3 N1 C5 C14 -30.5(4) . . . . ?
C3 N1 C5 C6 153.6(4) . . . . ?
C3 N1 C2 P1 120.4(3) . . . . ?
C18 C17 C16 C15 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_ljw-kc8-2_scale
_database_code_depnum_ccdc_archive 'CCDC 2222038'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H64 N4 O2 P4 Rh2, 2(C4 H10 O)'
_chemical_formula_sum            'C84 H84 N4 O4 P4 Rh2'
_chemical_formula_weight         1543.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 P4 O2 Rh2'
_chemical_oxdiff_usercomment     'benz/et2o liquid r.t.'
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.9934(4)
_cell_length_b                   12.76730(10)
_cell_length_c                   23.3601(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.376(2)
_cell_angle_gamma                90
_cell_volume                     7273.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11117
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      4.0330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  0.68814
_exptl_absorpt_correction_T_min  0.66705
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             3192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 15 0.1874
-9 -4 13 0.1111
9 4 -13 0.1725
9 5 5 0.3084
-3 -3 -12 0.3049
-12 -6 6 0.1972
8 -7 2 0.1640
-7 7 -1 0.1338
-13 2 -4 0.2515
-14 2 13 0.1466

_exptl_crystal_size_max          0.642
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.286
_exptl_crystal_size_rad          0.226
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6972 -0.1122 14.5448 0.1620 0.6849 0.7104
-9.4004 -3.9663 13.0131 0.2309 0.9671 0.1068
9.3110 3.9088 -13.0980 -0.2305 -0.9658 -0.1189
8.5452 5.2139 5.1221 -0.0598 -0.2404 0.9688
-2.7814 -2.6556 -11.7697 -0.0700 -0.3024 -0.9506
-11.8879 -6.0058 6.0242 0.1996 0.8299 -0.5210
7.9327 -6.6654 2.3260 -0.7932 0.6072 0.0471
-6.6514 7.4240 -0.6851 0.7852 -0.6016 0.1465
-12.9429 1.6854 -4.0050 0.7098 -0.2488 -0.6590
-13.8173 2.3362 12.6121 0.8396 0.4578 0.2923

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21222
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.922
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 32.5190
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  68.00   1.00    1.00    --   36.98 -99.00 150.00   30
  2  ω    -13.00  46.00   1.00    1.00    --   36.98 -38.00  90.00   59
  3  ω     27.00  98.00   1.00    1.00    --   36.98  57.00-120.00   71
  4  ω     62.00 108.00   1.00    1.00    --   36.98  19.00  60.00   46
  5  ω    -32.00  54.00   1.00    1.00    --   36.98 -38.00 -60.00   86
  6  ω     28.00  89.00   1.00    1.00    --   36.98-125.00  90.00   61
  7  ω    124.00 150.00   1.00    1.00    --  111.00 111.00 150.00   26
  8  ω    107.00 174.00   1.00    1.00    --  111.00  77.00-180.00   67
  9  ω     91.00 117.00   1.00    1.00    --  111.00 -12.00   0.00   26
 10  ω    152.00 177.00   1.00    1.00    --  111.00  38.00   0.00   25
 11  ω     44.00 128.00   1.00    1.00    --  111.00 -64.00-120.00   84
 12  ω     58.00 106.00   1.00    1.00    --  111.00 -92.00  90.00   48
 13  ω     94.00 120.00   1.00    1.00    --  111.00 -77.00-150.00   26
 14  ω     97.00 130.00   1.00    1.00    --  111.00 -64.00  90.00   33
 15  ω     54.00 103.00   1.00    1.00    --  111.00 -50.00  60.00   49
 16  ω    103.00 129.00   1.00    1.00    --  111.00 -64.00  60.00   26
 17  ω    139.00 177.00   1.00    1.00    --  111.00  12.00 -30.00   38
 18  ω     82.00 124.00   1.00    1.00    --  111.00  12.00 -30.00   42
 19  ω     84.00 111.00   1.00    1.00    --  111.00 -38.00-180.00   27
 20  ω     92.00 133.00   1.00    1.00    --  111.00  38.00   0.00   41
 21  ω     43.00  96.00   1.00    1.00    --  111.00 -92.00-120.00   53
 22  ω     50.00  75.00   1.00    1.00    --  111.00 -38.00-180.00   25
 23  ω     75.00 135.00   1.00    1.00    --  111.00 -25.00   0.00   60
 24  ω     42.00  85.00   1.00    1.00    --  111.00 -38.00  90.00   43
 25  ω     90.00 115.00   1.00    1.00    --  111.00 -38.00  90.00   25
 26  ω     65.00  91.00   1.00    1.00    --  111.00 -77.00-150.00   26
 27  ω     54.00  81.00   1.00    1.00    --  111.00 -64.00  60.00   27
 28  ω     48.00  74.00   1.00    1.00    --  111.00-111.00  90.00   26
 29  ω     46.00  79.00   1.00    1.00    --  111.00 -12.00   0.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0474452000
_diffrn_orient_matrix_UB_12      0.0635205000
_diffrn_orient_matrix_UB_13      0.0028277000
_diffrn_orient_matrix_UB_21      -0.0054811000
_diffrn_orient_matrix_UB_22      -0.0817587000
_diffrn_orient_matrix_UB_23      0.0454393000
_diffrn_orient_matrix_UB_31      0.0413578000
_diffrn_orient_matrix_UB_32      0.0620465000
_diffrn_orient_matrix_UB_33      0.0569928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6907
_reflns_number_total             7280
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.072
_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)+(0.0438P)²+9.3788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C2(H2A,H2B), C13(H13A,H13B), C39(H39A,H39B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C00D(H00D), C10(H10), C4(H4), C19(H19), C6(H6), C31(H31), C30(H30),
 C28(H28), C26(H26), C9(H9), C8(H8), C00W(H00W), C34(H34), C5(H5), C35(H35),
 C36(H36), C29(H29), C33(H33), C16(H16), C24(H24), C18(H18), C22(H22), C25(H25),
  C17(H17), C23(H23)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C37(H37A,H37B,H37C)
;
_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 0.30250(2) 0.28565(2) 0.51560(2) 0.01746(6) Uani 1 1 d . . . . .
P1 P 0.34515(2) 0.16085(4) 0.59284(2) 0.01769(10) Uani 1 1 d . . . . .
P2 P 0.37492(2) 0.36327(4) 0.50492(2) 0.01878(10) Uani 1 1 d . . . . .
O1 O 0.22422(6) 0.36380(15) 0.38374(8) 0.0383(4) Uani 1 1 d . . . . .
N1 N 0.43084(7) 0.27107(13) 0.68107(8) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.45250(6) 0.41238(13) 0.62753(8) 0.0197(3) Uani 1 1 d . . . . .
C20 C 0.33337(9) 0.55859(18) 0.51465(11) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.310505 0.520666 0.527520 0.035 Uiso 1 1 calc R U . . .
O2 O 0.16422(10) 0.61412(19) 0.22817(11) 0.0608(6) Uani 1 1 d . . . . .
C7 C 0.57996(8) 0.32469(17) 0.76793(10) 0.0246(4) Uani 1 1 d . . . . .
C12 C 0.52384(8) 0.33208(15) 0.72338(9) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.36913(8) 0.50598(16) 0.49593(10) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.38591(8) 0.20374(16) 0.67614(10) 0.0217(4) Uani 1 1 d . . . . .
H14A H 0.362338 0.241224 0.690908 0.026 Uiso 1 1 calc R U . . .
H14B H 0.400361 0.142780 0.702956 0.026 Uiso 1 1 calc R U . . .
C00D C 0.29189(9) -0.03431(18) 0.57946(11) 0.0288(4) Uani 1 1 d . . . . .
H00D H 0.310825 -0.054739 0.556139 0.035 Uiso 1 1 calc R U . . .
C21 C 0.38836(9) 0.31882(17) 0.43801(10) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.50893(8) 0.40572(15) 0.67312(9) 0.0203(4) Uani 1 1 d . . . . .
C27 C 0.29954(8) 0.06594(16) 0.60529(9) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.41745(8) 0.37778(16) 0.65690(9) 0.0205(4) Uani 1 1 d . . . . .
H2A H 0.379425 0.380741 0.626013 0.025 Uiso 1 1 calc R U . . .
H2B H 0.421892 0.424627 0.691462 0.025 Uiso 1 1 calc R U . . .
C10 C 0.50203(9) 0.18487(17) 0.77462(10) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.477120 0.136621 0.776882 0.030 Uiso 1 1 calc R U . . .
C13 C 0.44503(7) 0.35454(16) 0.56989(9) 0.0202(4) Uani 1 1 d . . . . .
H13A H 0.453750 0.281392 0.580782 0.024 Uiso 1 1 calc R U . . .
H13B H 0.470848 0.381245 0.554677 0.024 Uiso 1 1 calc R U . . .
C1 C 0.24185(8) 0.33217(17) 0.43621(11) 0.0253(4) Uani 1 1 d . . . . .
C11 C 0.48450(8) 0.25966(16) 0.72746(9) 0.0197(4) Uani 1 1 d . . . . .
C4 C 0.54771(8) 0.46749(17) 0.66627(10) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.537417 0.514487 0.632713 0.031 Uiso 1 1 calc R U . . .
C32 C 0.39247(8) 0.07722(15) 0.57711(10) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.33157(10) 0.66742(19) 0.51426(12) 0.0376(6) Uani 1 1 d . . . . .
H19 H 0.307704 0.701922 0.527111 0.045 Uiso 1 1 calc R U . . .
C6 C 0.61879(9) 0.39078(19) 0.75977(11) 0.0302(5) Uani 1 1 d . . . . .
H6 H 0.655463 0.387195 0.788665 0.036 Uiso 1 1 calc R U . . .
C31 C 0.25623(9) -0.10417(19) 0.58820(12) 0.0345(5) Uani 1 1 d . . . . .
H31 H 0.251124 -0.170560 0.570183 0.041 Uiso 1 1 calc R U . . .
C30 C 0.22838(9) -0.0759(2) 0.62333(12) 0.0342(5) Uani 1 1 d . . . . .
H30 H 0.205046 -0.123286 0.629654 0.041 Uiso 1 1 calc R U . . .
C28 C 0.27016(10) 0.0942(2) 0.63967(13) 0.0355(5) Uani 1 1 d . . . . .
H28 H 0.273906 0.161303 0.656533 0.043 Uiso 1 1 calc R U . . .
C26 C 0.44066(10) 0.3020(2) 0.44123(12) 0.0345(5) Uani 1 1 d . . . . .
H26 H 0.471311 0.316082 0.478801 0.041 Uiso 1 1 calc R U . . .
C9 C 0.55740(9) 0.18084(19) 0.81949(11) 0.0300(5) Uani 1 1 d . . . . .
H9 H 0.568197 0.130852 0.851504 0.036 Uiso 1 1 calc R U . . .
C8 C 0.59542(9) 0.2487(2) 0.81689(11) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.631574 0.245154 0.847297 0.037 Uiso 1 1 calc R U . . .
C00W C 0.38719(10) 0.07336(18) 0.51522(11) 0.0292(5) Uani 1 1 d . . . . .
H00W H 0.360215 0.112944 0.483872 0.035 Uiso 1 1 calc R U . . .
C34 C 0.46658(10) -0.0471(2) 0.60761(13) 0.0393(6) Uani 1 1 d . . . . .
H34 H 0.493048 -0.088101 0.638548 0.047 Uiso 1 1 calc R U . . .
C5 C 0.60332(9) 0.45942(18) 0.71036(11) 0.0306(5) Uani 1 1 d . . . . .
H5 H 0.629542 0.501223 0.705646 0.037 Uiso 1 1 calc R U . . .
C35 C 0.46146(10) -0.04896(19) 0.54602(14) 0.0381(6) Uani 1 1 d . . . . .
H35 H 0.484759 -0.090666 0.535806 0.046 Uiso 1 1 calc R U . . .
C36 C 0.42191(11) 0.01081(19) 0.49989(13) 0.0363(5) Uani 1 1 d . . . . .
H36 H 0.418434 0.009310 0.458531 0.044 Uiso 1 1 calc R U . . .
C29 C 0.23528(11) 0.0227(2) 0.64891(14) 0.0417(6) Uani 1 1 d . . . . .
H29 H 0.216524 0.041922 0.672644 0.050 Uiso 1 1 calc R U . . .
C33 C 0.43239(9) 0.01583(19) 0.62320(11) 0.0307(5) Uani 1 1 d . . . . .
H33 H 0.436100 0.017086 0.664653 0.037 Uiso 1 1 calc R U . . .
C16 C 0.40237(10) 0.5641(2) 0.47603(14) 0.0401(6) Uani 1 1 d . . . . .
H16 H 0.426068 0.530320 0.462649 0.048 Uiso 1 1 calc R U . . .
C24 C 0.40292(12) 0.2405(2) 0.33418(12) 0.0406(6) Uani 1 1 d . . . . .
H24 H 0.407533 0.212540 0.300029 0.049 Uiso 1 1 calc R U . . .
C18 C 0.36498(11) 0.7243(2) 0.49493(15) 0.0459(7) Uani 1 1 d . . . . .
H18 H 0.363681 0.797049 0.494639 0.055 Uiso 1 1 calc R U . . .
C22 C 0.34403(12) 0.2977(3) 0.38126(13) 0.0547(9) Uani 1 1 d . . . . .
H22 H 0.308768 0.310097 0.377324 0.066 Uiso 1 1 calc R U . . .
C25 C 0.44774(11) 0.2645(2) 0.38920(12) 0.0381(6) Uani 1 1 d . . . . .
H25 H 0.482860 0.255785 0.391823 0.046 Uiso 1 1 calc R U . . .
C17 C 0.40017(11) 0.6733(2) 0.47610(17) 0.0528(8) Uani 1 1 d . . . . .
H17 H 0.422836 0.711870 0.463241 0.063 Uiso 1 1 calc R U . . .
C40 C 0.08147(15) 0.6526(3) 0.13998(17) 0.0581(8) Uani 1 1 d . . . . .
H40A H 0.099079 0.646734 0.112093 0.087 Uiso 1 1 calc R U . . .
H40B H 0.084131 0.723549 0.154666 0.087 Uiso 1 1 calc R U . . .
H40C H 0.043553 0.633512 0.117622 0.087 Uiso 1 1 calc R U . . .
C23 C 0.35116(14) 0.2579(4) 0.32962(14) 0.0633(10) Uani 1 1 d . . . . .
H23 H 0.320719 0.243102 0.291967 0.076 Uiso 1 1 calc R U . . .
C39 C 0.10902(14) 0.5809(3) 0.19554(16) 0.0568(8) Uani 1 1 d . . . . .
H39A H 0.090742 0.584337 0.223322 0.068 Uiso 1 1 calc R U . . .
H39B H 0.107575 0.509194 0.181188 0.068 Uiso 1 1 calc R U . . .
C38 C 0.19303(18) 0.5575(3) 0.28371(18) 0.0752(11) Uani 1 1 d . . . . .
H38A H 0.194383 0.484045 0.273832 0.090 Uiso 1 1 calc R U . . .
H38B H 0.174864 0.563344 0.311520 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2507(2) 0.6016(4) 0.3161(2) 0.1070(18) Uani 1 1 d . . . . .
H37A H 0.267593 0.599114 0.287377 0.160 Uiso 1 1 calc R U . . .
H37B H 0.271783 0.560790 0.353058 0.160 Uiso 1 1 calc R U . . .
H37C H 0.249063 0.672929 0.328218 0.160 Uiso 1 1 calc R U . . .


_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 Rh1 2.6065(3) 2_556 ?
Rh1 P1 2.3107(5) . ?
Rh1 P2 2.2986(5) . ?
Rh1 C1 2.052(2) 2_556 ?
Rh1 C1 1.967(2) . ?
P1 C14 1.861(2) . ?
P1 C27 1.837(2) . ?
P1 C32 1.819(2) . ?
P2 C15 1.833(2) . ?
P2 C21 1.839(2) . ?
P2 C13 1.8535(19) . ?
O1 C1 1.180(3) . ?
N1 C14 1.450(2) . ?
N1 C2 1.460(2) . ?
N1 C11 1.396(3) . ?
N2 C3 1.439(2) . ?
N2 C2 1.455(2) . ?
N2 C13 1.472(2) . ?
C20 H20 0.9300 . ?
C20 C15 1.391(3) . ?
C20 C19 1.390(3) . ?
O2 C39 1.417(4) . ?
O2 C38 1.395(4) . ?
C7 C12 1.427(3) . ?
C7 C6 1.421(3) . ?
C7 C8 1.419(3) . ?
C12 C3 1.421(3) . ?
C12 C11 1.442(3) . ?
C15 C16 1.389(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C00D H00D 0.9300 . ?
C00D C27 1.392(3) . ?
C00D C31 1.390(3) . ?
C21 C26 1.398(3) . ?
C21 C22 1.379(3) . ?
C3 C4 1.374(3) . ?
C27 C28 1.396(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(3) . ?
C10 C9 1.412(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.414(3) . ?
C32 C00W 1.391(3) . ?
C32 C33 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.364(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.364(3) . ?
C8 H8 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C36 1.390(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C34 C33 1.385(3) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.377(4) . ?
C36 H36 0.9300 . ?
C29 H29 0.9300 . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.395(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C24 C23 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(4) . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C39 1.500(5) . ?
C23 H23 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.517(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
P1 Rh1 Rh1 109.661(13) . 2_556 ?
P2 Rh1 Rh1 147.470(13) . 2_556 ?
P2 Rh1 P1 102.694(17) . . ?
C1 Rh1 Rh1 48.17(6) 2_556 2_556 ?
C1 Rh1 Rh1 50.99(6) . 2_556 ?
C1 Rh1 P1 89.07(6) 2_556 . ?
C1 Rh1 P1 151.54(6) . . ?
C1 Rh1 P2 131.16(6) 2_556 . ?
C1 Rh1 P2 99.81(6) . . ?
C1 Rh1 C1 89.10(10) . 2_556 ?
C14 P1 Rh1 119.15(7) . . ?
C27 P1 Rh1 115.79(6) . . ?
C27 P1 C14 99.47(9) . . ?
C32 P1 Rh1 113.89(7) . . ?
C32 P1 C14 103.43(9) . . ?
C32 P1 C27 102.78(9) . . ?
C15 P2 Rh1 113.97(7) . . ?
C15 P2 C21 104.33(10) . . ?
C15 P2 C13 99.24(9) . . ?
C21 P2 Rh1 116.48(7) . . ?
C21 P2 C13 99.98(9) . . ?
C13 P2 Rh1 120.17(6) . . ?
C14 N1 C2 117.54(16) . . ?
C11 N1 C14 123.65(17) . . ?
C11 N1 C2 113.59(16) . . ?
C3 N2 C2 109.20(15) . . ?
C3 N2 C13 109.51(15) . . ?
C2 N2 C13 114.66(16) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C15 120.5(2) . . ?
C38 O2 C39 112.6(3) . . ?
C6 C7 C12 118.5(2) . . ?
C8 C7 C12 119.11(19) . . ?
C8 C7 C6 122.35(19) . . ?
C7 C12 C11 119.43(18) . . ?
C3 C12 C7 118.86(18) . . ?
C3 C12 C11 121.53(18) . . ?
C20 C15 P2 118.71(17) . . ?
C16 C15 P2 122.28(18) . . ?
C16 C15 C20 118.8(2) . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
N1 C14 P1 110.92(14) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C27 C00D H00D 119.7 . . ?
C31 C00D H00D 119.7 . . ?
C31 C00D C27 120.6(2) . . ?
C26 C21 P2 124.35(17) . . ?
C22 C21 P2 118.12(18) . . ?
C22 C21 C26 117.5(2) . . ?
C12 C3 N2 119.06(17) . . ?
C4 C3 N2 119.84(18) . . ?
C4 C3 C12 121.06(18) . . ?
C00D C27 P1 121.52(16) . . ?
C00D C27 C28 118.1(2) . . ?
C28 C27 P1 120.32(17) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N2 C2 N1 111.25(16) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
P2 C13 H13A 108.7 . . ?
P2 C13 H13B 108.7 . . ?
N2 C13 P2 114.24(13) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
Rh1 C1 Rh1 80.84(8) . 2_556 ?
O1 C1 Rh1 126.78(16) . 2_556 ?
O1 C1 Rh1 152.25(17) . . ?
N1 C11 C12 115.50(18) . . ?
C10 C11 N1 125.38(19) . . ?
C10 C11 C12 119.11(18) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C00W C32 P1 117.54(16) . . ?
C00W C32 C33 118.9(2) . . ?
C33 C32 P1 123.49(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.27(19) . . ?
C5 C6 H6 119.4 . . ?
C00D C31 H31 119.7 . . ?
C30 C31 C00D 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C32 C00W H00W 119.7 . . ?
C36 C00W C32 120.5(2) . . ?
C36 C00W H00W 119.7 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C00W C36 H36 120.0 . . ?
C35 C36 C00W 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O2 C39 C40 107.5(3) . . ?
O2 C39 H39A 110.2 . . ?
O2 C39 H39B 110.2 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O2 C38 H38A 110.0 . . ?
O2 C38 H38B 110.0 . . ?
O2 C38 C37 108.3(4) . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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 P1 C14 N1 -60.58(15) . . . . ?
Rh1 P1 C27 C00D 100.24(17) . . . . ?
Rh1 P1 C27 C28 -77.79(19) . . . . ?
Rh1 P1 C32 C00W -18.43(18) . . . . ?
Rh1 P1 C32 C33 163.10(16) . . . . ?
Rh1 P2 C15 C20 18.95(19) . . . . ?
Rh1 P2 C15 C16 -166.44(18) . . . . ?
Rh1 P2 C21 C26 -139.58(19) . . . . ?
Rh1 P2 C21 C22 38.5(2) . . . . ?
Rh1 P2 C13 N2 -67.65(15) . . . . ?
P1 C27 C28 C29 179.6(2) . . . . ?
P1 C32 C00W C36 -179.80(18) . . . . ?
P1 C32 C33 C34 179.16(19) . . . . ?
P2 C15 C16 C17 -173.5(2) . . . . ?
P2 C21 C26 C25 177.6(2) . . . . ?
P2 C21 C22 C23 -176.3(3) . . . . ?
N2 C3 C4 C5 -178.74(19) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C7 C12 C3 N2 179.09(17) . . . . ?
C7 C12 C3 C4 1.4(3) . . . . ?
C7 C12 C11 N1 -178.54(18) . . . . ?
C7 C12 C11 C10 0.2(3) . . . . ?
C7 C6 C5 C4 0.9(4) . . . . ?
C12 C7 C6 C5 -0.5(3) . . . . ?
C12 C7 C8 C9 2.8(3) . . . . ?
C12 C3 C4 C5 -1.1(3) . . . . ?
C15 P2 C21 C26 93.9(2) . . . . ?
C15 P2 C21 C22 -88.1(2) . . . . ?
C15 P2 C13 N2 57.13(16) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C14 P1 C27 C00D -130.78(18) . . . . ?
C14 P1 C27 C28 51.2(2) . . . . ?
C14 P1 C32 C00W -149.24(17) . . . . ?
C14 P1 C32 C33 32.3(2) . . . . ?
C14 N1 C2 N2 -143.63(17) . . . . ?
C14 N1 C11 C12 178.08(18) . . . . ?
C14 N1 C11 C10 -0.6(3) . . . . ?
C00D C27 C28 C29 1.5(4) . . . . ?
C00D C31 C30 C29 1.1(4) . . . . ?
C21 P2 C15 C20 147.07(17) . . . . ?
C21 P2 C15 C16 -38.3(2) . . . . ?
C21 P2 C13 N2 163.59(14) . . . . ?
C21 C26 C25 C24 -1.9(4) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C3 N2 C2 N1 -57.8(2) . . . . ?
C3 N2 C13 P2 -176.42(13) . . . . ?
C3 C12 C11 N1 -3.4(3) . . . . ?
C3 C12 C11 C10 175.37(19) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C27 P1 C14 N1 172.69(14) . . . . ?
C27 P1 C32 C00W 107.61(17) . . . . ?
C27 P1 C32 C33 -70.9(2) . . . . ?
C27 C00D C31 C30 -0.9(4) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C2 N1 C14 P1 73.71(19) . . . . ?
C2 N1 C11 C12 -28.2(2) . . . . ?
C2 N1 C11 C10 153.2(2) . . . . ?
C2 N2 C3 C12 26.5(2) . . . . ?
C2 N2 C3 C4 -155.86(18) . . . . ?
C2 N2 C13 P2 60.45(19) . . . . ?
C10 C9 C8 C7 -0.8(4) . . . . ?
C13 P2 C15 C20 -110.06(17) . . . . ?
C13 P2 C15 C16 64.6(2) . . . . ?
C13 P2 C21 C26 -8.5(2) . . . . ?
C13 P2 C21 C22 169.6(2) . . . . ?
C13 N2 C3 C12 -99.8(2) . . . . ?
C13 N2 C3 C4 77.8(2) . . . . ?
C13 N2 C2 N1 65.5(2) . . . . ?
C11 N1 C14 P1 -133.49(17) . . . . ?
C11 N1 C2 N2 60.9(2) . . . . ?
C11 C12 C3 N2 3.9(3) . . . . ?
C11 C12 C3 C4 -173.72(19) . . . . ?
C11 C10 C9 C8 -1.5(4) . . . . ?
C32 P1 C14 N1 67.01(16) . . . . ?
C32 P1 C27 C00D -24.57(19) . . . . ?
C32 P1 C27 C28 157.40(19) . . . . ?
C32 C00W C36 C35 0.8(4) . . . . ?
C19 C20 C15 P2 173.89(18) . . . . ?
C19 C20 C15 C16 -0.9(3) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C6 C7 C12 C3 -0.6(3) . . . . ?
C6 C7 C12 C11 174.65(19) . . . . ?
C6 C7 C8 C9 -174.2(2) . . . . ?
C31 C00D C27 P1 -178.50(17) . . . . ?
C31 C00D C27 C28 -0.4(3) . . . . ?
C31 C30 C29 C28 0.0(4) . . . . ?
C26 C21 C22 C23 1.9(5) . . . . ?
C9 C10 C11 N1 -179.6(2) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C8 C7 C12 C3 -177.76(19) . . . . ?
C8 C7 C12 C11 -2.5(3) . . . . ?
C8 C7 C6 C5 176.5(2) . . . . ?
C00W C32 C33 C34 0.7(3) . . . . ?
C34 C35 C36 C00W 0.2(4) . . . . ?
C35 C34 C33 C32 0.3(4) . . . . ?
C33 C32 C00W C36 -1.3(3) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C25 C24 C23 C22 -1.4(6) . . . . ?
C23 C24 C25 C26 2.9(4) . . . . ?
C39 O2 C38 C37 -177.9(3) . . . . ?
C38 O2 C39 C40 175.6(3) . . . . ?


_ins_header                      
;
TITL LJW-KC8-2_scale in I2/a 
REM I2/a (#15 in standard setting)
CELL 1.54184  26.993371  12.767316  23.360090  90.0000 115.3755  90.0000
ZERR    6.00   0.000398   0.000139   0.000378   0.0000   0.0019   0.0000
LATT  2
SYMM -x+1/2, y,-z 
SFAC C H O P Rh
UNIT 360.00 360.00 12.00 24.00 12.00
TREF
HKLF 4
END
;
_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.785



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_ljw-361-a_scale
_database_code_depnum_ccdc_archive 'CCDC 2222023'
loop_
_audit_author_name
_audit_author_address
'Lachlan Watson'
;ANU
Australia
;
#Added by publCIF



_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H31 N2 P2 Rh Si, 1.5(C6 H6)'
_chemical_formula_sum            'C51 H40 N2 P2 Rh Si'
_chemical_formula_weight         873.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H41 N2 P2 Si Rh'
_chemical_oxdiff_usercomment     'benzene standing'
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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.59280(10)
_cell_length_b                   22.3888(2)
_cell_length_c                   20.17120(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.3060(10)
_cell_angle_gamma                90
_cell_volume                     4313.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23686
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8270
_cell_measurement_theta_min      4.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_T_max  0.70019
_exptl_absorpt_correction_T_min  0.68041
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 -6 0.0339
0 13 6 0.0260
6 -3 3 0.0794
-6 3 -3 0.0742
0 9 -10 0.0222
-1 -10 10 0.0202

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.049
_exptl_crystal_size_rad          0.047
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6409 -12.8840 -5.7504 -0.1512 -0.6401 -0.7533
0.1986 13.1304 5.5271 0.1643 0.6944 0.7006
5.7712 -2.9228 3.0329 -0.1671 -0.6923 0.7020
-5.7709 2.9379 -3.0265 0.1673 0.6931 -0.7012
0.2092 9.1271 -10.1763 0.9803 0.1829 -0.0741
-0.5659 -9.7564 9.6993 -0.9830 -0.1832 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.980
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  42.00   1.00    5.00    --   36.95  81.00 167.95   34
  2  ω     11.00  42.00   1.00    5.00    --   36.95  76.00 100.80   31
  3  ω      7.00  42.00   1.00    5.00    --   36.95  82.00  46.68   35
  4  ω     27.00  90.00   1.00    5.00    --   36.95-125.00 -90.00   63
  5  ω    -32.00  56.00   1.00    5.00    --   36.95 -38.00  90.00   88
  6  ω     20.00 104.00   1.00    5.00    --   36.95  57.00 -30.00   84
  7  ω      6.00  76.00   1.00    5.00    --   36.95 -99.00   0.00   70
  8  ω     27.00  90.00   1.00    5.00    --   36.95-125.00 120.00   63
  9  ω      9.00  42.00   1.00    5.00    --   36.95  80.00-157.95   33
 10  ω    -30.00  54.00   1.00    5.00    --   36.95 -57.00  90.00   84
 11  ω    103.00 178.00   1.00   20.00    --  111.00  77.00 -60.00   75
 12  ω     42.00 130.00   1.00   20.00    --  111.00 -38.00-180.00   88
 13  ω     41.00 109.00   1.00   20.00    --  111.00-111.00 120.00   68
 14  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00-120.00   64
 15  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00 -30.00   64
 16  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00 150.00   64
 17  ω     94.00 178.00   1.00   20.00    --  111.00  50.00   0.00   84
 18  ω    103.00 178.00   1.00   20.00    --  111.00  77.00-150.00   75
 19  ω     43.00 128.00   1.00   20.00    --  111.00 -50.00 -90.00   85
 20  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00-180.00   64
 21  ω     41.00 109.00   1.00   20.00    --  111.00-111.00-150.00   68
 22  ω     42.00 106.00   1.00   20.00    --  111.00 -92.00 -90.00   64
 23  ω     94.00 178.00   1.00   20.00    --  111.00  50.00  60.00   84
 24  ω     86.00 178.00   1.00   20.00    --  111.00  25.00  90.00   92
 25  ω     41.00 109.00   1.00   20.00    --  111.00-111.00 150.00   68
 26  ω     46.00 116.00   1.00   20.00    --  111.00 -50.00   0.00   70
 27  ω    150.00 178.00   1.00   20.00    --  111.00  25.00 120.00   28
 28  ω    121.00 169.00   1.00   20.00    --  111.00  64.00  90.00   48
 29  ω    138.00 163.00   1.00   20.00    --  111.00  50.00  30.00   25
 30  ω    126.00 155.00   1.00   20.00    --  111.00  42.00-130.70   29
 31  ω     82.00 115.00   1.00   20.00    --  111.00 -50.00 150.00   33
 32  ω     80.00 131.00   1.00   20.00    --  111.00 -25.00 150.00   51
 33  ω     95.00 135.00   1.00   20.00    --  111.00  50.00  30.00   40
 34  ω    115.00 171.00   1.00   20.00    --  111.00  77.00 -90.00   56
 35  ω    103.00 128.00   1.00   20.00    --  111.00  38.00  90.00   25
 36  ω     71.00 101.00   1.00   20.00    --  111.00 -77.00  90.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0227616000
_diffrn_orient_matrix_UB_12      0.0381263000
_diffrn_orient_matrix_UB_13      -0.0616715000
_diffrn_orient_matrix_UB_21      -0.1077430000
_diffrn_orient_matrix_UB_22      0.0457436000
_diffrn_orient_matrix_UB_23      0.0208348000
_diffrn_orient_matrix_UB_31      0.1177465000
_diffrn_orient_matrix_UB_32      0.0344769000
_diffrn_orient_matrix_UB_33      0.0406222000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7986
_reflns_number_total             8691
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.027
_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)+(0.0577P)²+3.0738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C18A(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C17A(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) C17B(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C33(H33), C11(H11), C8(H8), C12(H12), C9(H9), C34(H34),
 C42(H42), C20(H20), C38(H38), C39(H39), C41(H41), C40(H40), C35(H35), C36(H36),
  C22(H22), C24(H24), C21(H21), C44(H44), C23(H23), C43(H43), C45(H45),
 C48(H48), C46(H46), C47(H47), C49(H49), C51(H51), C50(H50)
3.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C16(H16A,H16B,H16C), C17B(H17D,
 H17E,H17F), C18B(H18D,H18E,H18F)
;
_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 0.28840(2) 0.33586(2) 0.36914(2) 0.01437(6) Uani 1 1 d . . . . .
P1 P 0.20377(5) 0.29120(2) 0.45520(2) 0.01575(11) Uani 1 1 d . . . . .
P2 P 0.37604(5) 0.39965(2) 0.29989(3) 0.01591(11) Uani 1 1 d . . . . .
Si1 Si 0.38397(7) 0.12978(3) 0.28661(3) 0.02615(14) Uani 1 1 d . . . . .
N2 N 0.32995(18) 0.46254(8) 0.41027(9) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.19489(18) 0.40951(8) 0.47951(9) 0.0164(3) Uani 1 1 d . . . . .
C6 C 0.1744(2) 0.45999(9) 0.51923(10) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.2664(2) 0.40935(9) 0.42355(10) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.2505(2) 0.51223(9) 0.50603(10) 0.0183(4) Uani 1 1 d . . . . .
C26 C 0.3262(2) 0.26200(11) 0.58487(11) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.0874(2) 0.45995(10) 0.56993(11) 0.0228(4) Uani 1 1 d . . . . .
H7 H 0.034811 0.426224 0.577787 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3356(2) 0.25947(9) 0.51611(11) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.4160(2) 0.46485(9) 0.35391(10) 0.0184(4) Uani 1 1 d . . . . .
H5A H 0.514378 0.464698 0.370080 0.022 Uiso 1 1 calc R U . . .
H5B H 0.396432 0.501324 0.328806 0.022 Uiso 1 1 calc R U . . .
C32 C 0.6167(2) 0.33594(10) 0.28141(12) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.3270(2) 0.25770(10) 0.32323(10) 0.0197(4) Uani 1 1 d . . . . .
C10 C 0.2439(2) 0.56353(10) 0.54739(11) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.3352(2) 0.51336(9) 0.45199(11) 0.0184(4) Uani 1 1 d . . . . .
C13 C 0.4173(2) 0.56258(10) 0.44181(12) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.475395 0.562714 0.407359 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7503(2) 0.32826(11) 0.26060(12) 0.0269(5) Uani 1 1 d . . . . .
H33 H 0.799608 0.293240 0.271136 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4352(3) 0.24024(12) 0.62894(12) 0.0294(5) Uani 1 1 d . . . . .
C19 C 0.0642(2) 0.23550(10) 0.44703(10) 0.0205(4) Uani 1 1 d . . . . .
C30 C 0.4536(3) 0.23373(10) 0.49205(12) 0.0249(4) Uani 1 1 d . . . . .
C37 C 0.2575(2) 0.42847(10) 0.23130(11) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.5424(2) 0.38842(10) 0.26492(11) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.3277(3) 0.61374(10) 0.53486(12) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.324848 0.647595 0.561410 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0786(3) 0.51124(11) 0.60981(12) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.019046 0.511020 0.643677 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4126(3) 0.61274(11) 0.48403(13) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.468288 0.645740 0.477115 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1253(2) 0.35419(10) 0.49763(11) 0.0198(4) Uani 1 1 d . . . . .
C9 C 0.1558(3) 0.56151(11) 0.59982(12) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.150111 0.594375 0.627639 0.033 Uiso 1 1 calc R U . . .
C34 C 0.8099(3) 0.37239(13) 0.22444(13) 0.0324(5) Uani 1 1 d . . . . .
H34 H 0.900157 0.367614 0.211898 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1760(2) 0.47924(11) 0.23699(13) 0.0276(5) Uani 1 1 d . . . . .
H42 H 0.187287 0.502056 0.275646 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5605(3) 0.21128(12) 0.53641(13) 0.0318(5) Uani 1 1 d . . . . .
C20 C -0.0690(3) 0.25120(12) 0.41909(13) 0.0309(5) Uani 1 1 d . . . . .
H20 H -0.088592 0.290833 0.408011 0.037 Uiso 1 1 calc R U . . .
C38 C 0.2367(3) 0.39443(12) 0.17346(12) 0.0322(5) Uani 1 1 d . . . . .
H38 H 0.289649 0.360145 0.168902 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5521(3) 0.21492(12) 0.60444(13) 0.0329(5) Uani 1 1 d . . . . .
C3 C 0.3554(2) 0.20844(10) 0.30274(11) 0.0233(4) Uani 1 1 d . . . . .
C39 C 0.1373(3) 0.41137(15) 0.12262(14) 0.0424(7) Uani 1 1 d . . . . .
H39 H 0.123785 0.388261 0.084247 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0775(3) 0.49626(13) 0.18532(15) 0.0371(6) Uani 1 1 d . . . . .
H41 H 0.024761 0.530708 0.189393 0.045 Uiso 1 1 calc R U . . .
C40 C 0.0579(3) 0.46257(14) 0.12864(14) 0.0390(6) Uani 1 1 d . . . . .
H40 H -0.008206 0.473927 0.094322 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7350(3) 0.42356(13) 0.20701(16) 0.0399(6) Uani 1 1 d . . . . .
H35 H 0.774353 0.452832 0.181856 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6011(3) 0.43171(11) 0.22677(14) 0.0329(6) Uani 1 1 d . . . . .
H36 H 0.550953 0.466131 0.214442 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1438(3) 0.14905(15) 0.42288(14) 0.0424(7) Uani 1 1 d . . . . .
H22 H -0.213353 0.120245 0.415532 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0926(3) 0.17597(11) 0.46140(13) 0.0321(5) Uani 1 1 d . . . . .
H24 H 0.181511 0.164806 0.479404 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1730(3) 0.20819(14) 0.40762(15) 0.0391(6) Uani 1 1 d . . . . .
H21 H -0.262105 0.219205 0.389695 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0028(3) 0.20222(14) 0.24134(16) 0.0399(6) Uani 1 1 d . . . . .
H44 H 0.046086 0.202469 0.284552 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0107(4) 0.13278(13) 0.44915(15) 0.0435(7) Uani 1 1 d . . . . .
H23 H 0.009555 0.092898 0.458607 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0341(3) 0.24562(14) 0.19673(16) 0.0419(7) Uani 1 1 d . . . . .
H43 H 0.099343 0.275022 0.209856 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0931(4) 0.15833(16) 0.2215(2) 0.0570(9) Uani 1 1 d . . . . .
H45 H -0.115748 0.129152 0.251560 0.068 Uiso 1 1 calc R U . . .
C48 C -0.0307(3) 0.24593(18) 0.13244(18) 0.0516(8) Uani 1 1 d . . . . .
H48 H -0.010396 0.275817 0.102804 0.062 Uiso 1 1 calc R U . . .
C46 C -0.1557(4) 0.15784(19) 0.1567(2) 0.0673(12) Uani 1 1 d . . . . .
H46 H -0.218480 0.127649 0.143038 0.081 Uiso 1 1 calc R U . . .
C47 C -0.1254(4) 0.2018(2) 0.11265(19) 0.0614(11) Uani 1 1 d . . . . .
H47 H -0.168880 0.201658 0.069477 0.074 Uiso 1 1 calc R U . . .
C49 C 0.4031(6) 0.5443(2) -0.0180(3) 0.0847(16) Uani 1 1 d . . . . .
H49 H 0.337963 0.573985 -0.030032 0.102 Uiso 1 1 calc R U . . .
C51 C 0.4692(6) 0.45563(19) 0.0433(2) 0.0817(15) Uani 1 1 d . . . . .
H51 H 0.447818 0.425680 0.072692 0.098 Uiso 1 1 calc R U . . .
C50 C 0.3720(6) 0.4998(2) 0.0256(3) 0.0870(17) Uani 1 1 d . . . . .
H50 H 0.285618 0.499534 0.043060 0.104 Uiso 1 1 calc R U . . .
C18A C 0.5655(17) 0.1088(8) 0.3007(8) 0.070(5) Uani 0.5 1 d . . P A 1
H18A H 0.619128 0.130815 0.271126 0.105 Uiso 0.5 1 calc R U P A 1
H18B H 0.574886 0.066780 0.292625 0.105 Uiso 0.5 1 calc R U P A 1
H18C H 0.599264 0.117535 0.345978 0.105 Uiso 0.5 1 calc R U P A 1
C17A C 0.2776(11) 0.0866(5) 0.3445(7) 0.064(4) Uani 0.5 1 d . . P A 1
H17A H 0.313004 0.094270 0.389805 0.096 Uiso 0.5 1 calc R U P A 1
H17B H 0.284191 0.044666 0.335408 0.096 Uiso 0.5 1 calc R U P A 1
H17C H 0.181454 0.098912 0.337833 0.096 Uiso 0.5 1 calc R U P A 1
C16 C 0.2989(5) 0.10470(17) 0.2057(2) 0.0719(14) Uani 1 1 d . . . . .
H16A H 0.201764 0.115626 0.202322 0.108 Uiso 1 1 calc R U . . .
H16B H 0.307110 0.062093 0.202358 0.108 Uiso 1 1 calc R U . . .
H16C H 0.343622 0.123303 0.170414 0.108 Uiso 1 1 calc R U . . .
C17B C 0.3531(17) 0.0868(6) 0.3621(6) 0.087(5) Uani 0.5 1 d . . P A 2
H17D H 0.406396 0.103974 0.399974 0.131 Uiso 0.5 1 calc R U P A 2
H17E H 0.381544 0.046100 0.356747 0.131 Uiso 0.5 1 calc R U P A 2
H17F H 0.255316 0.087984 0.368692 0.131 Uiso 0.5 1 calc R U P A 2
C18B C 0.5764(19) 0.1206(7) 0.2712(8) 0.066(4) Uani 0.5 1 d . . P A 2
H18D H 0.591029 0.135921 0.228008 0.100 Uiso 0.5 1 calc R U P A 2
H18E H 0.600864 0.078977 0.273425 0.100 Uiso 0.5 1 calc R U P A 2
H18F H 0.633911 0.142121 0.304596 0.100 Uiso 0.5 1 calc R U 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
Rh1 P1 2.2209(5) . ?
Rh1 P2 2.2171(5) . ?
Rh1 C1 2.000(2) . ?
Rh1 C2 2.030(2) . ?
P1 C25 1.824(2) . ?
P1 C19 1.826(2) . ?
P1 C4 1.846(2) . ?
P2 C5 1.840(2) . ?
P2 C37 1.825(2) . ?
P2 C31 1.821(2) . ?
Si1 C3 1.816(2) . ?
Si1 C18A 1.801(17) . ?
Si1 C17A 1.887(11) . ?
Si1 C16 1.843(3) . ?
Si1 C17B 1.848(13) . ?
Si1 C18B 1.911(17) . ?
N2 C1 1.375(3) . ?
N2 C5 1.466(3) . ?
N2 C14 1.413(3) . ?
N1 C6 1.410(3) . ?
N1 C1 1.374(3) . ?
N1 C4 1.469(3) . ?
C6 C15 1.417(3) . ?
C6 C7 1.378(3) . ?
C15 C10 1.424(3) . ?
C15 C14 1.419(3) . ?
C26 C25 1.399(3) . ?
C26 C27 1.396(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(3) . ?
C25 C30 1.396(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C32 C33 1.396(3) . ?
C32 C31 1.398(3) . ?
C2 C3 1.218(3) . ?
C10 C11 1.418(3) . ?
C10 C9 1.414(3) . ?
C14 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.413(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C27 C28 1.388(4) . ?
C19 C20 1.393(3) . ?
C19 C24 1.386(3) . ?
C30 C29 1.392(3) . ?
C37 C42 1.391(3) . ?
C37 C38 1.392(3) . ?
C31 C36 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(4) . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.394(4) . ?
C29 C28 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.368(4) . ?
C40 H40 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.382(5) . ?
C22 C23 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(4) . ?
C21 H21 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.376(5) . ?
C44 C45 1.380(5) . ?
C23 H23 0.9300 . ?
C43 H43 0.9300 . ?
C43 C48 1.385(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.376(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.375(6) . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
C49 C51 1.370(7) 3_665 ?
C49 C50 1.378(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.384(7) . ?
C50 H50 0.9300 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 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
P2 Rh1 P1 165.88(2) . . ?
C1 Rh1 P1 82.92(6) . . ?
C1 Rh1 P2 83.17(6) . . ?
C1 Rh1 C2 173.04(8) . . ?
C2 Rh1 P1 93.66(6) . . ?
C2 Rh1 P2 99.90(6) . . ?
C25 P1 Rh1 114.91(7) . . ?
C25 P1 C19 104.58(10) . . ?
C25 P1 C4 105.80(10) . . ?
C19 P1 Rh1 123.70(7) . . ?
C19 P1 C4 103.69(10) . . ?
C4 P1 Rh1 102.28(7) . . ?
C5 P2 Rh1 102.02(7) . . ?
C37 P2 Rh1 117.35(7) . . ?
C37 P2 C5 104.44(10) . . ?
C31 P2 Rh1 123.51(7) . . ?
C31 P2 C5 101.37(10) . . ?
C31 P2 C37 105.18(10) . . ?
C3 Si1 C17A 106.7(4) . . ?
C3 Si1 C16 113.09(14) . . ?
C3 Si1 C17B 108.6(4) . . ?
C3 Si1 C18B 107.3(5) . . ?
C18A Si1 C3 112.6(6) . . ?
C18A Si1 C17A 109.8(6) . . ?
C18A Si1 C16 113.8(6) . . ?
C16 Si1 C17A 99.9(5) . . ?
C16 Si1 C17B 118.6(5) . . ?
C16 Si1 C18B 100.3(5) . . ?
C17B Si1 C18B 107.9(7) . . ?
C1 N2 C5 118.23(17) . . ?
C1 N2 C14 124.97(18) . . ?
C14 N2 C5 116.20(17) . . ?
C6 N1 C4 116.36(17) . . ?
C1 N1 C6 125.13(18) . . ?
C1 N1 C4 118.37(17) . . ?
N1 C6 C15 116.97(19) . . ?
C7 C6 N1 123.2(2) . . ?
C7 C6 C15 119.8(2) . . ?
N2 C1 Rh1 122.30(15) . . ?
N1 C1 Rh1 122.61(15) . . ?
N1 C1 N2 114.95(18) . . ?
C6 C15 C10 120.2(2) . . ?
C6 C15 C14 120.05(19) . . ?
C14 C15 C10 119.7(2) . . ?
C27 C26 C25 120.3(2) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C26 C25 P1 123.22(17) . . ?
C30 C25 P1 117.41(17) . . ?
C30 C25 C26 119.3(2) . . ?
P2 C5 H5A 109.8 . . ?
P2 C5 H5B 109.8 . . ?
N2 C5 P2 109.27(13) . . ?
N2 C5 H5A 109.8 . . ?
N2 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C33 C32 C31 119.6(2) . . ?
C3 C2 Rh1 172.7(2) . . ?
C11 C10 C15 118.6(2) . . ?
C9 C10 C15 118.3(2) . . ?
C9 C10 C11 123.1(2) . . ?
N2 C14 C15 116.85(19) . . ?
C13 C14 N2 122.9(2) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C28 C27 C26 119.9(2) . . ?
C20 C19 P1 120.12(18) . . ?
C24 C19 P1 120.66(18) . . ?
C24 C19 C20 118.8(2) . . ?
C29 C30 C25 119.9(2) . . ?
C42 C37 P2 122.82(18) . . ?
C42 C37 C38 118.6(2) . . ?
C38 C37 P2 118.22(18) . . ?
C32 C31 P2 118.02(17) . . ?
C36 C31 P2 122.21(18) . . ?
C36 C31 C32 119.6(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
N1 C4 P1 108.33(13) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C37 C42 H42 119.7 . . ?
C37 C42 C41 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C29 C28 C27 120.0(2) . . ?
C2 C3 Si1 168.9(2) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C48 120.6(3) . . ?
C48 C43 H43 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C43 C48 H48 120.2 . . ?
C47 C48 C43 119.7(4) . . ?
C47 C48 H48 120.2 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C51 C49 H49 120.2 3_665 . ?
C51 C49 C50 119.6(5) 3_665 . ?
C50 C49 H49 120.2 . . ?
C49 C51 H51 119.8 3_665 . ?
C49 C51 C50 120.4(4) 3_665 . ?
C50 C51 H51 119.8 . . ?
C49 C50 C51 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
Si1 C18A H18A 109.5 . . ?
Si1 C18A H18B 109.5 . . ?
Si1 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si1 C17A H17A 109.5 . . ?
Si1 C17A H17B 109.5 . . ?
Si1 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17B H17D 109.5 . . ?
Si1 C17B H17E 109.5 . . ?
Si1 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si1 C18B H18D 109.5 . . ?
Si1 C18B H18E 109.5 . . ?
Si1 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

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 P1 C25 C26 140.73(16) . . . . ?
Rh1 P1 C25 C30 -36.61(19) . . . . ?
Rh1 P1 C19 C20 -63.6(2) . . . . ?
Rh1 P1 C19 C24 109.15(19) . . . . ?
Rh1 P1 C4 N1 -23.86(15) . . . . ?
Rh1 P2 C5 N2 -22.45(14) . . . . ?
Rh1 P2 C37 C42 88.21(19) . . . . ?
Rh1 P2 C37 C38 -84.47(19) . . . . ?
Rh1 P2 C31 C32 1.7(2) . . . . ?
Rh1 P2 C31 C36 -173.72(18) . . . . ?
P1 C25 C30 C29 177.06(19) . . . . ?
P1 C19 C20 C21 174.7(2) . . . . ?
P1 C19 C24 C23 -173.8(2) . . . . ?
P2 C37 C42 C41 -173.90(19) . . . . ?
P2 C37 C38 C39 173.5(2) . . . . ?
P2 C31 C36 C35 173.3(2) . . . . ?
N2 C14 C13 C12 177.3(2) . . . . ?
N1 C6 C15 C10 -175.05(18) . . . . ?
N1 C6 C15 C14 4.1(3) . . . . ?
N1 C6 C7 C8 176.45(19) . . . . ?
C6 N1 C1 Rh1 -179.09(14) . . . . ?
C6 N1 C1 N2 5.2(3) . . . . ?
C6 N1 C4 P1 -164.80(14) . . . . ?
C6 C15 C10 C11 176.50(19) . . . . ?
C6 C15 C10 C9 -2.4(3) . . . . ?
C6 C15 C14 N2 4.9(3) . . . . ?
C6 C15 C14 C13 -175.37(19) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C1 N2 C5 P2 16.1(2) . . . . ?
C1 N2 C14 C15 -10.2(3) . . . . ?
C1 N2 C14 C13 170.1(2) . . . . ?
C1 N1 C6 C15 -9.8(3) . . . . ?
C1 N1 C6 C7 171.55(19) . . . . ?
C1 N1 C4 P1 19.3(2) . . . . ?
C15 C6 C7 C8 -2.2(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C15 C10 C9 C8 -0.4(3) . . . . ?
C15 C14 C13 C12 -2.3(3) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C7 C6 C15 C10 3.7(3) . . . . ?
C7 C6 C15 C14 -177.14(19) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C25 P1 C19 C20 162.26(19) . . . . ?
C25 P1 C19 C24 -25.0(2) . . . . ?
C25 P1 C4 N1 96.77(15) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C25 C30 C29 C28 -0.9(4) . . . . ?
C5 P2 C37 C42 -23.8(2) . . . . ?
C5 P2 C37 C38 163.50(18) . . . . ?
C5 P2 C31 C32 114.53(18) . . . . ?
C5 P2 C31 C36 -60.9(2) . . . . ?
C5 N2 C1 Rh1 0.3(2) . . . . ?
C5 N2 C1 N1 176.06(17) . . . . ?
C5 N2 C14 C15 178.86(17) . . . . ?
C5 N2 C14 C13 -0.8(3) . . . . ?
C32 C33 C34 C35 -2.0(4) . . . . ?
C32 C31 C36 C35 -2.1(4) . . . . ?
C10 C15 C14 N2 -175.90(17) . . . . ?
C10 C15 C14 C13 3.8(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C14 N2 C1 Rh1 -170.47(15) . . . . ?
C14 N2 C1 N1 5.3(3) . . . . ?
C14 N2 C5 P2 -172.31(14) . . . . ?
C14 C15 C10 C11 -2.7(3) . . . . ?
C14 C15 C10 C9 178.44(19) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C33 C32 C31 P2 -174.12(18) . . . . ?
C33 C32 C31 C36 1.4(3) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C27 C26 C25 P1 -175.83(18) . . . . ?
C27 C26 C25 C30 1.5(3) . . . . ?
C19 P1 C25 C26 -80.4(2) . . . . ?
C19 P1 C25 C30 102.23(18) . . . . ?
C19 P1 C4 N1 -153.47(14) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C19 C24 C23 C22 -0.6(5) . . . . ?
C30 C29 C28 C27 1.1(4) . . . . ?
C37 P2 C5 N2 100.22(15) . . . . ?
C37 P2 C31 C32 -136.93(18) . . . . ?
C37 P2 C31 C36 47.7(2) . . . . ?
C37 C42 C41 C40 1.2(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C31 P2 C5 N2 -150.65(14) . . . . ?
C31 P2 C37 C42 -130.14(19) . . . . ?
C31 P2 C37 C38 57.2(2) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C11 C10 C9 C8 -179.2(2) . . . . ?
C4 P1 C25 C26 28.7(2) . . . . ?
C4 P1 C25 C30 -148.65(17) . . . . ?
C4 P1 C19 C20 51.6(2) . . . . ?
C4 P1 C19 C24 -135.7(2) . . . . ?
C4 N1 C6 C15 174.66(17) . . . . ?
C4 N1 C6 C7 -4.0(3) . . . . ?
C4 N1 C1 Rh1 -3.6(2) . . . . ?
C4 N1 C1 N2 -179.33(17) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C42 C37 C38 C39 0.5(4) . . . . ?
C42 C41 C40 C39 -0.3(4) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
C38 C37 C42 C41 -1.3(4) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C24 C19 C20 C21 1.9(4) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C44 C43 C48 C47 -1.2(4) . . . . ?
C44 C45 C46 C47 -1.7(6) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C43 C48 C47 C46 0.3(5) . . . . ?
C45 C44 C43 C48 0.6(4) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C49 C51 C50 C49 0.1(9) 3_665 . . . ?
C51 C49 C50 C51 -0.1(9) 3_665 . . . ?
C18A Si1 C3 C2 -105.9(12) . . . . ?
C17A Si1 C3 C2 14.6(12) . . . . ?
C16 Si1 C3 C2 123.4(11) . . . . ?
C17B Si1 C3 C2 -10.5(12) . . . . ?
C18B Si1 C3 C2 -126.9(12) . . . . ?


_ins_header                      
;
TITL LJW-361-a_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   9.592846  22.388752  20.171152  90.0000  95.3064  90.0000
ZERR    5.00   0.000061   0.000150   0.000146   0.0000   0.0006   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N Si P Rh
UNIT 230.00 205.00 10.00 5.00 10.00 5.00
TREF
HKLF 4
END
;
_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.834



_publcif_funding_html            
;
;
