# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_0438abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886657'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [(RhPNPtBu)2COD][BArF4]2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0438abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note 
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0438abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        32% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C54 H98 N2 P4 Rh2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C118 H122 B2 F48 N2 P4 Rh2'
_chemical_formula_weight         2831.49
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.8856(3)
_cell_length_b                   14.9585(3)
_cell_length_c                   16.6238(3)
_cell_angle_alpha                90.5493(16)
_cell_angle_beta                 107.1930(18)
_cell_angle_gamma                116.472(2)
_cell_volume                     3121.87(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.3380
_cell_measurement_theta_min      3.0320
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.506
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-pentane at 293 K'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -99.00   9.00   1.00    8.45    --  -23.31 -77.00 -90.00  108
  2  ω     -8.00 100.00   1.00    8.45    --   24.25  77.00-150.00  108
  3  ω    -50.00  49.00   1.00    8.45    --   24.25 -37.00  60.00   99
  4  ω     -8.00 100.00   1.00    8.45    --   24.25  77.00 120.00  108
  5  ω    -52.00  57.00   1.00    8.45    --   24.25 -77.00   0.00  109
  6  ω   -110.00 -55.00   1.00    8.45    --  -23.31 178.00 150.00   55
  7  ω    -48.00  51.00   1.00    8.45    --  -23.31  37.00-120.00   99
  8  ω      0.00  97.00   1.00    8.45    --   24.25  37.00  30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0499590000
_diffrn_orient_matrix_UB_12      -0.0408905000
_diffrn_orient_matrix_UB_13      -0.0244024000
_diffrn_orient_matrix_UB_21      0.0029431000
_diffrn_orient_matrix_UB_22      -0.0282217000
_diffrn_orient_matrix_UB_23      0.0338421000
_diffrn_orient_matrix_UB_31      -0.0262143000
_diffrn_orient_matrix_UB_32      0.0204034000
_diffrn_orient_matrix_UB_33      0.0176096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12342
_reflns_number_total             13745
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         13745
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.209
_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)+(0.0388P)²+3.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0893
_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. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C224-F16A \\sim C224-F17A \\sim C224-F18A \\sim C224-F16 \\sim C224-F17 \\sim
C224-F18
 with sigma of 0.01
 F16A-F17A \\sim F17A-F18A \\sim F18A-F16A \\sim F16-F17 \\sim F17-F18 \\sim
F18-F16
 with sigma of 0.01
 C221-F16A \\sim C221-F17A \\sim C221-F18A \\sim C221-F16 \\sim C221-F17 \\sim
C221-F18
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F4A \\sim F5
\\sim F5A \\sim F6 \\sim F6A \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9
\\sim F9A \\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F13A \\sim F14 \\sim
F14A \\sim F15 \\sim F15A \\sim F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18
\\sim F18A \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim
F22 \\sim F23 \\sim F24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Fixed Sof: F1(0.5) F1A(0.5) F2(0.5) F2A(0.5) F3(0.5) F3A(0.5) F4(0.5)
 F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) F7(0.5) F7A(0.5) F8(0.5) F8A(0.5)
 F9(0.5) F9A(0.5) F13(0.5) F13A(0.5) F14(0.5) F14A(0.5) F15(0.5) F15A(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C26(H26A,H26B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.14488(2) -0.13662(2) 0.57203(2) 0.01883(5) Uani 1 1 d . . . . .
P2 P 0.17175(4) -0.20455(4) 0.46090(3) 0.01849(10) Uani 1 1 d . . . . .
P3 P 0.14806(4) -0.10055(4) 0.71475(3) 0.02260(11) Uani 1 1 d . . . . .
N20 N 0.22054(14) -0.22082(13) 0.63867(11) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.02544(16) -0.10737(14) 0.48123(12) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.0126 -0.1339 0.4212 0.024 Uiso 1 1 calc R . . . .
C5 C 0.12085(15) -0.01686(14) 0.51289(12) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.1568 0.0030 0.4690 0.024 Uiso 1 1 calc R . . . .
C6 C 0.13394(15) 0.07527(14) 0.56364(12) 0.0201(4) Uani 1 1 d . . . . .
H6A H 0.2107 0.1232 0.5904 0.024 Uiso 1 1 calc R . . . .
H6B H 0.1032 0.0544 0.6098 0.024 Uiso 1 1 calc R . . . .
C7 C -0.07750(15) -0.12927(14) 0.49484(12) 0.0201(4) Uani 1 1 d . . . . .
H7A H -0.0629 -0.1057 0.5554 0.024 Uiso 1 1 calc R . . . .
H7B H -0.1252 -0.2033 0.4820 0.024 Uiso 1 1 calc R . . . .
C21 C 0.27851(17) -0.24893(18) 0.60520(13) 0.0282(4) Uani 1 1 d . . . . .
C22 C 0.3260(2) -0.3050(2) 0.64524(16) 0.0396(6) Uani 1 1 d . . . . .
H22 H 0.3645 -0.3253 0.6194 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3172(2) -0.3313(2) 0.72284(16) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.3507 -0.3687 0.7516 0.053 Uiso 1 1 calc R . . . .
C24 C 0.2593(2) -0.30248(19) 0.75791(15) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.2527 -0.3193 0.8116 0.043 Uiso 1 1 calc R . . . .
C25 C 0.21055(18) -0.24856(17) 0.71420(14) 0.0278(4) Uani 1 1 d . . . . .
C26 C 0.29107(17) -0.21355(18) 0.52401(13) 0.0278(4) Uani 1 1 d . . . . .
H26A H 0.3012 -0.2616 0.4910 0.033 Uiso 1 1 calc R . . . .
H26B H 0.3547 -0.1464 0.5366 0.033 Uiso 1 1 calc R . . . .
C27 C 0.14139(19) -0.22103(17) 0.74592(15) 0.0300(5) Uani 1 1 d . . . . .
H27A H 0.1641 -0.2145 0.8089 0.036 Uiso 1 1 calc R . . . .
H27B H 0.0669 -0.2756 0.7223 0.036 Uiso 1 1 calc R . . . .
C28 C 0.06620(17) -0.34012(15) 0.41781(14) 0.0267(4) Uani 1 1 d . . . . .
C29 C 0.0095(2) -0.37767(17) 0.48378(19) 0.0405(6) Uani 1 1 d . . . . .
H29A H 0.0592 -0.3813 0.5359 0.061 Uiso 1 1 calc GR . . . .
H29B H -0.0516 -0.4450 0.4602 0.061 Uiso 1 1 calc GR . . . .
H29C H -0.0153 -0.3306 0.4972 0.061 Uiso 1 1 calc GR . . . .
C30 C 0.1105(2) -0.41127(17) 0.40194(16) 0.0335(5) Uani 1 1 d . . . . .
H30A H 0.1482 -0.3874 0.3609 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.0516 -0.4799 0.3790 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.1599 -0.4119 0.4558 0.050 Uiso 1 1 calc GR . . . .
C31 C -0.0181(2) -0.34625(19) 0.33530(18) 0.0422(6) Uani 1 1 d . . . . .
H31A H -0.0445 -0.2990 0.3448 0.063 Uiso 1 1 calc GR . . . .
H31B H -0.0773 -0.4154 0.3182 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.0136 -0.3283 0.2901 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.21760(18) -0.13962(16) 0.37342(13) 0.0259(4) Uani 1 1 d . . . . .
C33 C 0.32083(19) -0.04100(17) 0.41700(16) 0.0359(5) Uani 1 1 d . . . . .
H33A H 0.3115 -0.0067 0.4620 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.3373 0.0033 0.3747 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.3794 -0.0568 0.4421 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.1364(2) -0.11092(18) 0.31524(15) 0.0345(5) Uani 1 1 d . . . . .
H34A H 0.0681 -0.1721 0.2894 0.052 Uiso 1 1 calc GR . . . .
H34B H 0.1626 -0.0784 0.2701 0.052 Uiso 1 1 calc GR . . . .
H34C H 0.1268 -0.0639 0.3490 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.2422(2) -0.20324(19) 0.31848(15) 0.0363(5) Uani 1 1 d . . . . .
H35A H 0.2906 -0.2252 0.3556 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.2758 -0.1623 0.2799 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.1758 -0.2627 0.2849 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.04311(19) -0.09990(18) 0.75750(14) 0.0301(5) Uani 1 1 d . . . . .
C37 C -0.0600(2) -0.1994(2) 0.71490(17) 0.0387(6) Uani 1 1 d . . . . .
H37A H -0.0694 -0.2135 0.6544 0.058 Uiso 1 1 calc GR . . . .
H37B H -0.1209 -0.1930 0.7199 0.058 Uiso 1 1 calc GR . . . .
H37C H -0.0552 -0.2550 0.7433 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.0191(2) -0.01172(19) 0.73522(14) 0.0337(5) Uani 1 1 d . . . . .
H38A H 0.0849 0.0525 0.7575 0.051 Uiso 1 1 calc GR . . . .
H38B H -0.0328 -0.0129 0.7609 0.051 Uiso 1 1 calc GR . . . .
H38C H -0.0103 -0.0185 0.6731 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.0733(2) -0.0952(2) 0.85512(16) 0.0452(7) Uani 1 1 d . . . . .
H39A H 0.0917 -0.1493 0.8714 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.0129 -0.1039 0.8725 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.1346 -0.0294 0.8835 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.28664(19) -0.00124(18) 0.78415(14) 0.0330(5) Uani 1 1 d . . . . .
C41 C 0.3632(2) 0.0130(2) 0.73425(17) 0.0444(6) Uani 1 1 d . . . . .
H41A H 0.3701 -0.0488 0.7288 0.067 Uiso 1 1 calc GR . . . .
H41B H 0.4332 0.0701 0.7649 0.067 Uiso 1 1 calc GR . . . .
H41C H 0.3348 0.0266 0.6773 0.067 Uiso 1 1 calc GR . . . .
C42 C 0.3296(2) -0.0303(2) 0.87038(16) 0.0467(7) Uani 1 1 d . . . . .
H42A H 0.2805 -0.0430 0.9023 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.3998 0.0252 0.9033 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.3360 -0.0916 0.8604 0.070 Uiso 1 1 calc GR . . . .
C43 C 0.2890(2) 0.1009(2) 0.80035(17) 0.0439(6) Uani 1 1 d . . . . .
H43A H 0.3628 0.1532 0.8287 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.2466 0.0963 0.8369 0.066 Uiso 1 1 calc GR . . . .
H43C H 0.2593 0.1187 0.7458 0.066 Uiso 1 1 calc GR . . . .
F1 F 0.4852(3) 0.1805(3) 0.4844(3) 0.0632(17) Uani 0.5 1 d D U P A 1
F1A F 0.3696(3) 0.1859(3) 0.5496(4) 0.0697(16) Uani 0.5 1 d D U P A 2
F2 F 0.3600(3) 0.1966(3) 0.4967(4) 0.0728(16) Uani 0.5 1 d D U P A 1
F2A F 0.4997(3) 0.1595(3) 0.5752(4) 0.0782(18) Uani 0.5 1 d D U P A 2
F3 F 0.4466(5) 0.1533(3) 0.5951(2) 0.100(2) Uani 0.5 1 d D U P A 1
F3A F 0.4445(5) 0.2001(4) 0.4592(2) 0.109(3) Uani 0.5 1 d D U P A 2
F4 F 0.6516(5) 0.5327(5) 0.4269(3) 0.109(3) Uani 0.5 1 d D U P B 1
F4A F 0.7155(6) 0.6604(3) 0.5368(4) 0.0541(19) Uani 0.5 1 d D U P B 2
F5 F 0.7969(3) 0.5973(5) 0.5310(4) 0.0707(18) Uani 0.5 1 d D U P B 1
F5A F 0.6180(4) 0.5446(5) 0.4289(2) 0.0552(13) Uani 0.5 1 d D U P B 2
F6 F 0.6873(6) 0.6524(4) 0.5209(5) 0.0540(18) Uani 0.5 1 d D U P B 1
F6A F 0.7730(4) 0.5668(5) 0.4964(4) 0.074(2) Uani 0.5 1 d D U P B 2
F7 F 0.6618(3) 0.1413(3) 0.8618(4) 0.0504(14) Uani 0.5 1 d D U P C 1
F7A F 0.8393(4) 0.1892(4) 0.9619(3) 0.0761(16) Uani 0.5 1 d D U P C 2
F8 F 0.7490(6) 0.2015(5) 0.9924(3) 0.088(3) Uani 0.5 1 d D U P C 1
F8A F 0.6899(5) 0.1325(4) 0.8599(4) 0.077(2) Uani 0.5 1 d D U P C 2
F9 F 0.8166(4) 0.1623(3) 0.9091(4) 0.0877(18) Uani 0.5 1 d D U P C 1
F9A F 0.7135(5) 0.2036(5) 0.9797(3) 0.0526(14) Uani 0.5 1 d D U P C 2
F10 F 1.11568(14) 0.50027(16) 0.92837(16) 0.0776(6) Uani 1 1 d . U . . .
F11 F 1.08446(12) 0.62335(12) 0.90218(11) 0.0515(4) Uani 1 1 d . U . . .
F12 F 1.05312(14) 0.52002(18) 0.79897(12) 0.0827(7) Uani 1 1 d . U . . .
F13 F 0.2025(4) 0.3286(5) 0.8049(4) 0.090(2) Uani 0.5 1 d D U P D 1
F13A F 0.2784(5) 0.4249(4) 0.7166(4) 0.0528(17) Uani 0.5 1 d D U P D 2
F14 F 0.2383(4) 0.2919(4) 0.7005(3) 0.0727(19) Uani 0.5 1 d D U P D 1
F14A F 0.2246(3) 0.3800(4) 0.8193(3) 0.0599(14) Uani 0.5 1 d D U P D 2
F15 F 0.2783(5) 0.4415(4) 0.7369(4) 0.058(2) Uani 0.5 1 d D U P D 1
F15A F 0.2133(4) 0.2708(3) 0.7311(4) 0.082(2) Uani 0.5 1 d D U P D 2
F16 F 0.5110(6) 0.2575(3) 1.0463(2) 0.0804(15) Uani 0.750(11) 1 d D U P E 1
F16A F 0.4858(11) 0.3855(8) 1.0948(6) 0.057(3) Uani 0.250(11) 1 d D U P E 2
F17 F 0.4552(3) 0.3551(5) 1.0829(2) 0.0649(12) Uani 0.750(11) 1 d D U P E 1
F17A F 0.6120(6) 0.3603(14) 1.0853(7) 0.074(3) Uani 0.250(11) 1 d D U P E 2
F18 F 0.6182(2) 0.4109(3) 1.09808(16) 0.0557(10) Uani 0.750(11) 1 d D U P E 1
F18A F 0.4526(12) 0.2446(4) 1.0359(6) 0.077(4) Uani 0.250(11) 1 d D U P E 2
F19 F 0.6955(4) 0.9166(2) 0.8102(2) 0.0986(14) Uani 0.796(5) 1 d D U P F 1
F19A F 0.6080(10) 0.7803(8) 0.6933(4) 0.091(4) Uani 0.204(5) 1 d D U P F 2
F20 F 0.56912(19) 0.7781(2) 0.7307(3) 0.0979(15) Uani 0.796(5) 1 d D U P F 1
F20A F 0.7364(7) 0.9166(6) 0.7675(9) 0.104(5) Uani 0.204(5) 1 d D U P F 2
F21 F 0.7133(3) 0.8546(3) 0.70783(19) 0.0795(10) Uani 0.796(5) 1 d D U P F 1
F21A F 0.6021(9) 0.8414(10) 0.8041(7) 0.073(3) Uani 0.204(5) 1 d D U P F 2
F22 F 0.99378(16) 0.89084(16) 1.04213(13) 0.0814(7) Uani 1 1 d . U . . .
F23 F 0.86537(15) 0.83401(15) 1.09029(11) 0.0647(5) Uani 1 1 d . U . . .
F24 F 0.94299(15) 0.74721(14) 1.08398(10) 0.0597(5) Uani 1 1 d . U . . .
C201 C 0.63394(16) 0.45763(16) 0.70405(13) 0.0235(4) Uani 1 1 d . . . . .
C202 C 0.56292(16) 0.35691(16) 0.66486(13) 0.0251(4) Uani 1 1 d . . . . .
H202 H 0.5342 0.3086 0.6990 0.030 Uiso 1 1 calc R . . . .
C203 C 0.53307(16) 0.32536(16) 0.57817(13) 0.0263(4) Uani 1 1 d D . . . .
C204 C 0.57209(18) 0.39328(17) 0.52579(14) 0.0289(4) Uani 1 1 d . . . . .
H204 H 0.5500 0.3721 0.4661 0.035 Uiso 1 1 calc R . . . .
C205 C 0.64370(17) 0.49223(17) 0.56265(13) 0.0284(4) Uani 1 1 d D . . . .
C206 C 0.67524(17) 0.52358(16) 0.65007(14) 0.0265(4) Uani 1 1 d . . . . .
H206 H 0.7265 0.5920 0.6738 0.032 Uiso 1 1 calc R . . . .
C207 C 0.45910(18) 0.21687(18) 0.54014(14) 0.0335(5) Uani 1 1 d D . . . .
C208 C 0.6906(2) 0.56680(19) 0.50839(15) 0.0416(6) Uani 1 1 d D . . . .
C209 C 0.75677(16) 0.44490(15) 0.84485(12) 0.0229(4) Uani 1 1 d . . . . .
C210 C 0.72645(17) 0.34775(16) 0.86634(13) 0.0257(4) Uani 1 1 d . . . . .
H210 H 0.6544 0.3065 0.8622 0.031 Uiso 1 1 calc R . . . .
C211 C 0.79805(18) 0.30977(17) 0.89337(14) 0.0301(5) Uani 1 1 d D . . . .
C212 C 0.90334(19) 0.36678(18) 0.89879(14) 0.0314(5) Uani 1 1 d . . . . .
H212 H 0.9527 0.3411 0.9177 0.038 Uiso 1 1 calc R . . . .
C213 C 0.93500(17) 0.46236(17) 0.87588(13) 0.0271(4) Uani 1 1 d . . . . .
C214 C 0.86296(17) 0.50011(16) 0.84976(13) 0.0248(4) Uani 1 1 d . . . . .
H214 H 0.8868 0.5659 0.8347 0.030 Uiso 1 1 calc R . . . .
C215 C 0.7590(2) 0.2066(2) 0.91900(16) 0.0452(6) Uani 1 1 d D . . . .
C216 C 1.04590(19) 0.5242(2) 0.87630(15) 0.0361(5) Uani 1 1 d . . . . .
C217 C 0.56991(16) 0.43571(15) 0.84219(13) 0.0233(4) Uani 1 1 d . . . . .
C218 C 0.46715(17) 0.41693(16) 0.79363(13) 0.0249(4) Uani 1 1 d . . . . .
H218 H 0.4539 0.4300 0.7366 0.030 Uiso 1 1 calc R . . . .
C219 C 0.38372(17) 0.37959(16) 0.82634(14) 0.0280(4) Uani 1 1 d D . . . .
C220 C 0.39859(18) 0.35775(17) 0.90824(14) 0.0300(5) Uani 1 1 d . . . . .
H220 H 0.3413 0.3312 0.9302 0.036 Uiso 1 1 calc R . . . .
C221 C 0.49996(18) 0.37578(17) 0.95749(13) 0.0283(4) Uani 1 1 d D . . . .
C222 C 0.58345(17) 0.41500(16) 0.92574(13) 0.0258(4) Uani 1 1 d . . . . .
H222 H 0.6523 0.4284 0.9618 0.031 Uiso 1 1 calc R . . . .
C223 C 0.27597(19) 0.36207(18) 0.77097(15) 0.0376(5) Uani 1 1 d D . . . .
C224 C 0.5174(2) 0.34679(19) 1.04460(15) 0.0401(6) Uani 1 1 d D . . . .
C225 C 0.72157(16) 0.60940(16) 0.84047(13) 0.0240(4) Uani 1 1 d . . . . .
C226 C 0.68083(18) 0.66826(17) 0.79428(14) 0.0282(4) Uani 1 1 d . . . . .
H226 H 0.6276 0.6384 0.7397 0.034 Uiso 1 1 calc R . . . .
C227 C 0.71521(19) 0.76895(17) 0.82507(15) 0.0326(5) Uani 1 1 d D . . . .
C228 C 0.79096(19) 0.81505(17) 0.90467(16) 0.0328(5) Uani 1 1 d . . . . .
H228 H 0.8148 0.8839 0.9256 0.039 Uiso 1 1 calc R . . . .
C229 C 0.83131(17) 0.75814(17) 0.95332(14) 0.0286(4) Uani 1 1 d . . . . .
C230 C 0.79815(17) 0.65776(16) 0.92167(13) 0.0257(4) Uani 1 1 d . . . . .
H230 H 0.8282 0.6209 0.9559 0.031 Uiso 1 1 calc R . . . .
C231 C 0.6698(2) 0.8276(2) 0.77071(19) 0.0517(7) Uani 1 1 d D . . . .
C232 C 0.9092(2) 0.80691(18) 1.04100(16) 0.0373(5) Uani 1 1 d . . . . .
B200 B 0.67114(18) 0.48788(17) 0.80780(14) 0.0232(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3170(5) . ?
Rh1 P3 2.4101(5) . ?
Rh1 N20 2.1530(16) . ?
Rh1 C4 2.1797(19) . ?
Rh1 C5 2.1682(18) . ?
P2 C26 1.841(2) . ?
P2 C28 1.887(2) . ?
P2 C32 1.883(2) . ?
P3 C27 1.848(2) . ?
P3 C36 1.901(2) . ?
P3 C40 1.903(2) . ?
N20 C21 1.354(3) . ?
N20 C25 1.355(3) . ?
C4 C5 1.399(3) . ?
C4 C7 1.505(3) . ?
C5 C6 1.513(3) . ?
C6 C7 1.562(3) 2_556 ?
C7 C6 1.562(3) 2_556 ?
C21 C22 1.380(3) . ?
C21 C26 1.487(3) . ?
C22 C23 1.378(4) . ?
C23 C24 1.376(3) . ?
C24 C25 1.388(3) . ?
C25 C27 1.484(3) . ?
C28 C29 1.539(3) . ?
C28 C30 1.536(3) . ?
C28 C31 1.530(3) . ?
C32 C33 1.537(3) . ?
C32 C34 1.536(3) . ?
C32 C35 1.538(3) . ?
C36 C37 1.541(4) . ?
C36 C38 1.535(3) . ?
C36 C39 1.542(3) . ?
C40 C41 1.542(3) . ?
C40 C42 1.540(3) . ?
C40 C43 1.532(3) . ?
F1 C207 1.302(4) . ?
F1A C207 1.261(4) . ?
F2 C207 1.325(4) . ?
F2A C207 1.305(4) . ?
F3 C207 1.317(4) . ?
F3A C207 1.302(4) . ?
F4 C208 1.300(5) . ?
F4A C208 1.320(4) . ?
F5 C208 1.361(5) . ?
F5A C208 1.360(4) . ?
F6 C208 1.319(5) . ?
F6A C208 1.300(4) . ?
F7 C215 1.364(4) . ?
F7A C215 1.335(4) . ?
F8 C215 1.271(5) . ?
F8A C215 1.272(5) . ?
F9 C215 1.337(4) . ?
F9A C215 1.363(4) . ?
F10 C216 1.327(3) . ?
F11 C216 1.341(3) . ?
F12 C216 1.324(3) . ?
F13 C223 1.283(4) . ?
F13A C223 1.307(4) . ?
F14 C223 1.362(4) . ?
F14A C223 1.358(4) . ?
F15 C223 1.311(4) . ?
F15A C223 1.287(4) . ?
F16 C224 1.298(3) . ?
F16A C224 1.310(5) . ?
F17 C224 1.314(3) . ?
F17A C224 1.289(5) . ?
F18 C224 1.369(3) . ?
F18A C224 1.373(6) . ?
F19 C231 1.316(3) . ?
F19A C231 1.305(6) . ?
F20 C231 1.284(4) . ?
F20A C231 1.270(6) . ?
F21 C231 1.360(3) . ?
F21A C231 1.371(5) . ?
F22 C232 1.319(3) . ?
F23 C232 1.344(3) . ?
F24 C232 1.328(3) . ?
C201 C202 1.402(3) . ?
C201 C206 1.400(3) . ?
C201 B200 1.638(3) . ?
C202 C203 1.385(3) . ?
C203 C204 1.385(3) . ?
C203 C207 1.490(3) . ?
C204 C205 1.376(3) . ?
C205 C206 1.393(3) . ?
C205 C208 1.498(3) . ?
C209 C210 1.401(3) . ?
C209 C214 1.395(3) . ?
C209 B200 1.641(3) . ?
C210 C211 1.386(3) . ?
C211 C212 1.384(3) . ?
C211 C215 1.504(3) . ?
C212 C213 1.388(3) . ?
C213 C214 1.388(3) . ?
C213 C216 1.487(3) . ?
C217 C218 1.397(3) . ?
C217 C222 1.401(3) . ?
C217 B200 1.636(3) . ?
C218 C219 1.392(3) . ?
C219 C220 1.380(3) . ?
C219 C223 1.495(3) . ?
C220 C221 1.387(3) . ?
C221 C222 1.382(3) . ?
C221 C224 1.498(3) . ?
C225 C226 1.395(3) . ?
C225 C230 1.408(3) . ?
C225 B200 1.639(3) . ?
C226 C227 1.391(3) . ?
C227 C228 1.380(3) . ?
C227 C231 1.492(3) . ?
C228 C229 1.386(3) . ?
C229 C230 1.395(3) . ?
C229 C232 1.492(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 158.878(18) . . ?
N20 Rh1 P2 79.71(5) . . ?
N20 Rh1 P3 79.17(5) . . ?
N20 Rh1 C4 159.01(7) . . ?
N20 Rh1 C5 161.82(7) . . ?
C4 Rh1 P2 90.57(5) . . ?
C4 Rh1 P3 109.40(5) . . ?
C5 Rh1 P2 97.84(5) . . ?
C5 Rh1 P3 102.22(5) . . ?
C5 Rh1 C4 37.54(7) . . ?
C26 P2 Rh1 97.97(7) . . ?
C26 P2 C28 104.59(10) . . ?
C26 P2 C32 100.50(10) . . ?
C28 P2 Rh1 111.32(7) . . ?
C32 P2 Rh1 127.50(7) . . ?
C32 P2 C28 110.69(10) . . ?
C27 P3 Rh1 95.35(7) . . ?
C27 P3 C36 97.79(10) . . ?
C27 P3 C40 103.67(11) . . ?
C36 P3 Rh1 132.14(7) . . ?
C36 P3 C40 110.61(11) . . ?
C40 P3 Rh1 110.50(8) . . ?
C21 N20 Rh1 120.53(14) . . ?
C21 N20 C25 118.03(17) . . ?
C25 N20 Rh1 121.43(13) . . ?
C5 C4 Rh1 70.79(11) . . ?
C5 C4 C7 125.62(17) . . ?
C7 C4 Rh1 121.38(13) . . ?
C4 C5 Rh1 71.68(11) . . ?
C4 C5 C6 124.34(17) . . ?
C6 C5 Rh1 122.81(13) . . ?
C5 C6 C7 110.99(15) . 2_556 ?
C4 C7 C6 111.01(15) . 2_556 ?
N20 C21 C22 122.0(2) . . ?
N20 C21 C26 116.34(18) . . ?
C22 C21 C26 121.6(2) . . ?
C23 C22 C21 119.7(2) . . ?
C24 C23 C22 118.9(2) . . ?
C23 C24 C25 119.4(2) . . ?
N20 C25 C24 122.0(2) . . ?
N20 C25 C27 116.06(18) . . ?
C24 C25 C27 122.0(2) . . ?
C21 C26 P2 109.63(14) . . ?
C25 C27 P3 111.28(15) . . ?
C29 C28 P2 107.46(15) . . ?
C30 C28 P2 113.74(15) . . ?
C30 C28 C29 108.59(18) . . ?
C31 C28 P2 110.50(15) . . ?
C31 C28 C29 106.9(2) . . ?
C31 C28 C30 109.39(19) . . ?
C33 C32 P2 106.91(15) . . ?
C33 C32 C35 108.15(19) . . ?
C34 C32 P2 111.97(15) . . ?
C34 C32 C33 107.63(18) . . ?
C34 C32 C35 109.19(18) . . ?
C35 C32 P2 112.78(15) . . ?
C37 C36 P3 106.98(15) . . ?
C37 C36 C39 108.2(2) . . ?
C38 C36 P3 112.66(16) . . ?
C38 C36 C37 107.9(2) . . ?
C38 C36 C39 107.74(18) . . ?
C39 C36 P3 113.14(16) . . ?
C41 C40 P3 107.57(16) . . ?
C42 C40 P3 114.10(18) . . ?
C42 C40 C41 107.8(2) . . ?
C43 C40 P3 110.66(17) . . ?
C43 C40 C41 107.4(2) . . ?
C43 C40 C42 109.1(2) . . ?
C202 C201 B200 119.54(18) . . ?
C206 C201 C202 115.43(19) . . ?
C206 C201 B200 124.77(19) . . ?
C203 C202 C201 122.35(19) . . ?
C202 C203 C207 120.12(19) . . ?
C204 C203 C202 120.9(2) . . ?
C204 C203 C207 119.01(19) . . ?
C205 C204 C203 118.15(19) . . ?
C204 C205 C206 121.0(2) . . ?
C204 C205 C208 119.54(19) . . ?
C206 C205 C208 119.5(2) . . ?
C205 C206 C201 122.1(2) . . ?
F1 C207 F2 102.4(3) . . ?
F1 C207 F3 104.9(3) . . ?
F1 C207 C203 114.6(2) . . ?
F1A C207 F2A 107.4(3) . . ?
F1A C207 F3A 108.7(4) . . ?
F1A C207 C203 112.9(3) . . ?
F2 C207 C203 114.9(3) . . ?
F2A C207 C203 110.5(2) . . ?
F3 C207 F2 103.0(3) . . ?
F3 C207 C203 115.3(2) . . ?
F3A C207 F2A 105.3(4) . . ?
F3A C207 C203 111.6(3) . . ?
F4 C208 F5 105.6(4) . . ?
F4 C208 F6 108.8(4) . . ?
F4 C208 C205 115.2(3) . . ?
F4A C208 F5A 104.4(4) . . ?
F4A C208 C205 113.3(4) . . ?
F5 C208 C205 109.8(3) . . ?
F5A C208 C205 110.2(3) . . ?
F6 C208 F5 103.0(4) . . ?
F6 C208 C205 113.4(4) . . ?
F6A C208 F4A 108.7(4) . . ?
F6A C208 F5A 105.3(4) . . ?
F6A C208 C205 114.2(3) . . ?
C210 C209 B200 122.46(18) . . ?
C214 C209 C210 115.84(19) . . ?
C214 C209 B200 121.47(18) . . ?
C211 C210 C209 122.3(2) . . ?
C210 C211 C215 118.3(2) . . ?
C212 C211 C210 120.7(2) . . ?
C212 C211 C215 121.1(2) . . ?
C211 C212 C213 118.3(2) . . ?
C212 C213 C216 120.2(2) . . ?
C214 C213 C212 120.6(2) . . ?
C214 C213 C216 119.2(2) . . ?
C213 C214 C209 122.3(2) . . ?
F7 C215 C211 110.1(3) . . ?
F7A C215 F9A 100.9(3) . . ?
F7A C215 C211 111.9(3) . . ?
F8 C215 F7 106.5(4) . . ?
F8 C215 F9 110.7(4) . . ?
F8 C215 C211 116.4(4) . . ?
F8A C215 F7A 110.8(4) . . ?
F8A C215 F9A 106.1(4) . . ?
F8A C215 C211 116.3(4) . . ?
F9 C215 F7 100.4(3) . . ?
F9 C215 C211 111.5(3) . . ?
F9A C215 C211 109.6(3) . . ?
F10 C216 F11 104.5(2) . . ?
F10 C216 C213 113.7(2) . . ?
F11 C216 C213 113.0(2) . . ?
F12 C216 F10 108.9(2) . . ?
F12 C216 F11 103.5(2) . . ?
F12 C216 C213 112.4(2) . . ?
C218 C217 C222 115.76(19) . . ?
C218 C217 B200 122.73(18) . . ?
C222 C217 B200 121.30(18) . . ?
C219 C218 C217 121.90(19) . . ?
C218 C219 C223 119.02(19) . . ?
C220 C219 C218 121.2(2) . . ?
C220 C219 C223 119.8(2) . . ?
C219 C220 C221 117.8(2) . . ?
C220 C221 C224 119.2(2) . . ?
C222 C221 C220 121.1(2) . . ?
C222 C221 C224 119.7(2) . . ?
C221 C222 C217 122.2(2) . . ?
F13 C223 F14 104.7(4) . . ?
F13 C223 F15 109.6(4) . . ?
F13 C223 C219 116.2(3) . . ?
F13A C223 F14A 103.2(4) . . ?
F13A C223 C219 113.9(3) . . ?
F14 C223 C219 110.6(3) . . ?
F14A C223 C219 110.0(3) . . ?
F15 C223 F14 101.8(4) . . ?
F15 C223 C219 112.7(3) . . ?
F15A C223 F13A 109.2(4) . . ?
F15A C223 F14A 105.1(4) . . ?
F15A C223 C219 114.5(3) . . ?
F16 C224 F17 109.7(3) . . ?
F16 C224 F18 104.4(3) . . ?
F16 C224 C221 113.9(2) . . ?
F16A C224 F18A 102.6(5) . . ?
F16A C224 C221 114.4(5) . . ?
F17 C224 F18 104.0(3) . . ?
F17 C224 C221 113.4(2) . . ?
F17A C224 F16A 109.4(5) . . ?
F17A C224 F18A 104.9(5) . . ?
F17A C224 C221 116.2(4) . . ?
F18 C224 C221 110.6(2) . . ?
F18A C224 C221 108.1(4) . . ?
C226 C225 C230 115.59(19) . . ?
C226 C225 B200 121.70(19) . . ?
C230 C225 B200 122.17(18) . . ?
C227 C226 C225 122.5(2) . . ?
C226 C227 C231 119.2(2) . . ?
C228 C227 C226 120.9(2) . . ?
C228 C227 C231 119.9(2) . . ?
C227 C228 C229 118.2(2) . . ?
C228 C229 C230 120.8(2) . . ?
C228 C229 C232 117.9(2) . . ?
C230 C229 C232 121.3(2) . . ?
C229 C230 C225 122.0(2) . . ?
F19 C231 F21 101.3(3) . . ?
F19 C231 C227 114.3(2) . . ?
F19A C231 F21A 102.6(5) . . ?
F19A C231 C227 114.7(4) . . ?
F20 C231 F19 110.8(3) . . ?
F20 C231 F21 104.3(3) . . ?
F20 C231 C227 114.4(2) . . ?
F20A C231 F19A 109.3(5) . . ?
F20A C231 F21A 104.3(5) . . ?
F20A C231 C227 115.8(5) . . ?
F21 C231 C227 110.4(2) . . ?
F21A C231 C227 108.7(4) . . ?
F22 C232 F23 105.4(2) . . ?
F22 C232 F24 107.7(2) . . ?
F22 C232 C229 113.3(2) . . ?
F23 C232 C229 111.2(2) . . ?
F24 C232 F23 104.1(2) . . ?
F24 C232 C229 114.35(19) . . ?
C201 B200 C209 103.70(16) . . ?
C201 B200 C225 113.51(17) . . ?
C217 B200 C201 111.46(17) . . ?
C217 B200 C209 111.60(17) . . ?
C217 B200 C225 103.98(16) . . ?
C225 B200 C209 112.84(17) . . ?

_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 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.506
####################################################################### 
# 
# 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_0187abc15
_database_code_depnum_ccdc_archive 'CCDC 1886662'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PONOPtBu)CCHtBu][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0187abc15           
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note    
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0187abc15           
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        32% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0187abc15           
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        18% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C27 H49 N O2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C59 H61 B F24 N O2 P2 Rh'
_chemical_formula_weight         1447.74
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.77010(19)
_cell_length_b                   18.6612(2)
_cell_length_c                   27.1605(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.4584(14)
_cell_angle_gamma                90
_cell_volume                     6443.13(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23195
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3200
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.102
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   69.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  -19.0000 -180.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   50.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  -38.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega -103.00    9.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega -114.00  -57.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   99.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   38.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega  -98.00  -16.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -57.0000   90.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0335019000
_diffrn_orient_matrix_UB_12      0.0020497000
_diffrn_orient_matrix_UB_13      -0.0223289000
_diffrn_orient_matrix_UB_21      -0.0446314000
_diffrn_orient_matrix_UB_22      -0.0011732000
_diffrn_orient_matrix_UB_23      0.0136615000
_diffrn_orient_matrix_UB_31      0.0004350000
_diffrn_orient_matrix_UB_32      0.0379375000
_diffrn_orient_matrix_UB_33      0.0016318000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11127
_reflns_number_total             14184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         14184
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.196
_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)+(0.0526P)²+6.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
 Rh1-C4A \\sim Rh1-C4
 with sigma of 0.005
 C5A-C4A \\sim C5-C4
 with sigma of 0.005
 C6A-C5A \\sim C6-C5
 with sigma of 0.015
 C7-C6 \\sim C9A-C6A \\sim C8-C6 \\sim C8A-C6A \\sim C9-C6 \\sim C7A-C6A
 with sigma of 0.015
 C7-C5 \\sim C9A-C5A \\sim C8-C5 \\sim C8A-C5A \\sim C9-C5 \\sim C7A-C5A
 with sigma of 0.015
 C7-C8 \\sim C8-C9 \\sim C9-C7 \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C7A
 with sigma of 0.015
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A
\\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim F7 \\sim F7A
\\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A
\\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim
F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim F22
\\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim F24A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6A) = Uanis(C6)
Uanis(C9A) = Uanis(C8)
Uanis(C8A) = Uanis(C9)
Uanis(C4) = Uanis(C4A)
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(5)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(6)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(6)
 Fixed Sof: C4(0.5) C4A(0.5) C5(0.5) H5(0.5) C5A(0.5) H5A(0.5) C6(0.5)
 C6A(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 H8AC(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5)
 H9AC(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C5A(H5A), C22(H22), C23(H23), C24(H24), C202(H202), C204(H204),
 C206(H206), C210(H210), C212(H212), C214(H214), C218(H218), C220(H220),
 C222(H222), C226(H226), C228(H228), C230(H230)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
  C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26718(2) 0.77246(2) 0.36895(2) 0.02403(7) Uani 1 1 d D . . . .
P2 P 0.31683(5) 0.66733(3) 0.40729(3) 0.02440(14) Uani 1 1 d . . . . .
P3 P 0.25538(6) 0.86611(3) 0.31438(3) 0.02662(15) Uani 1 1 d . . . . .
O26 O 0.41453(15) 0.64140(9) 0.37350(7) 0.0314(4) Uani 1 1 d . . . . .
O27 O 0.35120(17) 0.84443(10) 0.27838(7) 0.0363(5) Uani 1 1 d . . . . .
N20 N 0.38250(17) 0.74209(11) 0.32516(8) 0.0272(5) Uani 1 1 d . . . . .
C4 C 0.1472(4) 0.7892(4) 0.4014(2) 0.0376(11) Uani 0.5 1 d D U P A 1
C4A C 0.1848(5) 0.8088(4) 0.4154(2) 0.0376(11) Uani 0.5 1 d D . P A 2
C5 C 0.0639(4) 0.8010(3) 0.4218(2) 0.0432(13) Uani 0.5 1 d D U P A 1
H5 H 0.0064 0.7717 0.4095 0.052 Uiso 0.5 1 calc R . P A 1
C5A C 0.1495(6) 0.8384(4) 0.4518(3) 0.0594(16) Uani 0.5 1 d D U P A 2
H5A H 0.2002 0.8620 0.4740 0.071 Uiso 0.5 1 calc R . P A 2
C6 C 0.0374(7) 0.8533(5) 0.4625(3) 0.0535(10) Uani 0.5 1 d D U P A 1
C6A C 0.0365(7) 0.8419(4) 0.4653(3) 0.0535(10) Uani 0.5 1 d D U P A 2
C7 C 0.1370(5) 0.8843(4) 0.4887(2) 0.0543(17) Uani 0.5 1 d D U P A 1
H7A H 0.1831 0.8452 0.5016 0.081 Uiso 0.5 1 calc GR . P A 1
H7B H 0.1191 0.9146 0.5162 0.081 Uiso 0.5 1 calc GR . P A 1
H7C H 0.1732 0.9131 0.4654 0.081 Uiso 0.5 1 calc GR . P A 1
C7A C -0.0397(7) 0.8154(6) 0.4220(4) 0.108(3) Uani 0.5 1 d D U P A 2
H7AA H -0.0340 0.7632 0.4192 0.162 Uiso 0.5 1 calc GR . P A 2
H7AB H -0.0218 0.8378 0.3912 0.162 Uiso 0.5 1 calc GR . P A 2
H7AC H -0.1118 0.8283 0.4279 0.162 Uiso 0.5 1 calc GR . P A 2
C8 C -0.0256(7) 0.8146(5) 0.4991(3) 0.076(2) Uani 0.5 1 d D U P A 1
H8A H -0.0943 0.8008 0.4827 0.114 Uiso 0.5 1 calc GR . P A 1
H8B H -0.0356 0.8464 0.5269 0.114 Uiso 0.5 1 calc GR . P A 1
H8C H 0.0126 0.7716 0.5112 0.114 Uiso 0.5 1 calc GR . P A 1
C8A C 0.0078(7) 0.9163(4) 0.4790(4) 0.0799(18) Uani 0.5 1 d D U P A 2
H8AA H -0.0588 0.9154 0.4942 0.120 Uiso 0.5 1 calc GR . P A 2
H8AB H 0.0003 0.9464 0.4493 0.120 Uiso 0.5 1 calc GR . P A 2
H8AC H 0.0633 0.9359 0.5027 0.120 Uiso 0.5 1 calc GR . P A 2
C9 C -0.0325(7) 0.9127(4) 0.4391(3) 0.0799(18) Uani 0.5 1 d D U P A 1
H9A H 0.0115 0.9508 0.4272 0.120 Uiso 0.5 1 calc GR . P A 1
H9B H -0.0759 0.9324 0.4637 0.120 Uiso 0.5 1 calc GR . P A 1
H9C H -0.0781 0.8932 0.4112 0.120 Uiso 0.5 1 calc GR . P A 1
C9A C 0.0213(8) 0.7912(5) 0.5081(3) 0.076(2) Uani 0.5 1 d D U P A 2
H9AA H 0.0551 0.8116 0.5389 0.114 Uiso 0.5 1 calc GR . P A 2
H9AB H 0.0531 0.7447 0.5019 0.114 Uiso 0.5 1 calc GR . P A 2
H9AC H -0.0540 0.7849 0.5111 0.114 Uiso 0.5 1 calc GR . P A 2
C21 C 0.4369(2) 0.68053(14) 0.33412(11) 0.0300(6) Uani 1 1 d . . . . .
C22 C 0.5124(2) 0.65718(16) 0.30499(13) 0.0411(7) Uani 1 1 d . . . . .
H22 H 0.5498 0.6138 0.3121 0.049 Uiso 1 1 calc R . . . .
C23 C 0.5318(3) 0.69922(17) 0.26498(14) 0.0478(8) Uani 1 1 d . . . . .
H23 H 0.5829 0.6840 0.2439 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4788(3) 0.76288(16) 0.25482(13) 0.0437(8) Uani 1 1 d . . . . .
H24 H 0.4929 0.7919 0.2275 0.052 Uiso 1 1 calc R . . . .
C25 C 0.4046(2) 0.78255(14) 0.28599(11) 0.0327(6) Uani 1 1 d . . . . .
C28 C 0.3909(2) 0.67088(15) 0.46932(11) 0.0341(6) Uani 1 1 d . . . . .
C29 C 0.4595(3) 0.73834(18) 0.46834(14) 0.0515(9) Uani 1 1 d . . . . .
H29A H 0.5043 0.7348 0.4411 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.5037 0.7426 0.4997 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.4142 0.7807 0.4636 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.4634(3) 0.60618(18) 0.48096(14) 0.0491(8) Uani 1 1 d . . . . .
H30A H 0.4208 0.5640 0.4870 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.5114 0.6164 0.5104 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.5041 0.5969 0.4528 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.3133(3) 0.6794(2) 0.50821(12) 0.0539(9) Uani 1 1 d . . . . .
H31A H 0.2633 0.7177 0.4982 0.081 Uiso 1 1 calc GR . . . .
H31B H 0.3517 0.6916 0.5401 0.081 Uiso 1 1 calc GR . . . .
H31C H 0.2751 0.6343 0.5114 0.081 Uiso 1 1 calc GR . . . .
C32 C 0.2265(2) 0.58990(14) 0.39677(11) 0.0304(6) Uani 1 1 d . . . . .
C33 C 0.1994(3) 0.58660(19) 0.34057(13) 0.0503(9) Uani 1 1 d . . . . .
H33A H 0.1682 0.6322 0.3289 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.1491 0.5477 0.3325 0.075 Uiso 1 1 calc GR . . . .
H33C H 0.2636 0.5778 0.3244 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.1255(2) 0.60595(19) 0.42086(14) 0.0479(8) Uani 1 1 d . . . . .
H34A H 0.1413 0.6085 0.4568 0.072 Uiso 1 1 calc GR . . . .
H34B H 0.0741 0.5678 0.4126 0.072 Uiso 1 1 calc GR . . . .
H34C H 0.0964 0.6519 0.4086 0.072 Uiso 1 1 calc GR . . . .
C35 C 0.2738(3) 0.51820(15) 0.41526(15) 0.0485(9) Uani 1 1 d . . . . .
H35A H 0.3425 0.5116 0.4026 0.073 Uiso 1 1 calc GR . . . .
H35B H 0.2268 0.4791 0.4035 0.073 Uiso 1 1 calc GR . . . .
H35C H 0.2824 0.5181 0.4515 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.3042(3) 0.95549(15) 0.33566(11) 0.0376(7) Uani 1 1 d . . . . .
C37 C 0.3941(3) 0.93978(19) 0.37532(16) 0.0638(11) Uani 1 1 d . . . . .
H37A H 0.3684 0.9092 0.4009 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.4206 0.9849 0.3902 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.4509 0.9152 0.3603 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.2155(3) 0.99488(18) 0.35941(15) 0.0584(10) Uani 1 1 d . . . . .
H38A H 0.1590 1.0070 0.3338 0.088 Uiso 1 1 calc GR . . . .
H38B H 0.2435 1.0389 0.3754 0.088 Uiso 1 1 calc GR . . . .
H38C H 0.1877 0.9638 0.3842 0.088 Uiso 1 1 calc GR . . . .
C39 C 0.3443(3) 1.00217(17) 0.29523(14) 0.0543(9) Uani 1 1 d . . . . .
H39A H 0.3983 0.9760 0.2792 0.081 Uiso 1 1 calc GR . . . .
H39B H 0.3745 1.0464 0.3099 0.081 Uiso 1 1 calc GR . . . .
H39C H 0.2858 1.0140 0.2706 0.081 Uiso 1 1 calc GR . . . .
C40 C 0.1397(3) 0.86811(17) 0.26774(12) 0.0430(8) Uani 1 1 d . . . . .
C41 C 0.1384(4) 0.7957(2) 0.24179(18) 0.0810(15) Uani 1 1 d . . . . .
H41A H 0.1996 0.7919 0.2227 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.0738 0.7912 0.2195 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.1410 0.7573 0.2665 0.122 Uiso 1 1 calc GR . . . .
C42 C 0.1393(4) 0.9283(2) 0.23013(15) 0.0687(12) Uani 1 1 d . . . . .
H42A H 0.1349 0.9745 0.2470 0.103 Uiso 1 1 calc GR . . . .
H42B H 0.0785 0.9228 0.2055 0.103 Uiso 1 1 calc GR . . . .
H42C H 0.2042 0.9264 0.2136 0.103 Uiso 1 1 calc GR . . . .
C43 C 0.0414(3) 0.8723(3) 0.29560(18) 0.0808(14) Uani 1 1 d . . . . .
H43A H 0.0421 0.8330 0.3196 0.121 Uiso 1 1 calc GR . . . .
H43B H -0.0215 0.8684 0.2720 0.121 Uiso 1 1 calc GR . . . .
H43C H 0.0404 0.9183 0.3130 0.121 Uiso 1 1 calc GR . . . .
F1 F 0.6879(7) 0.8705(3) 0.4596(2) 0.070(2) Uani 0.518(12) 1 d D U P B 1
F1A F 0.6680(8) 0.9881(2) 0.5064(2) 0.074(2) Uani 0.482(12) 1 d D U P B 2
F2 F 0.7291(7) 0.9616(5) 0.5020(2) 0.092(3) Uani 0.518(12) 1 d D U P B 1
F2A F 0.5749(6) 0.9236(5) 0.4575(2) 0.072(2) Uani 0.482(12) 1 d D U P B 2
F3 F 0.5746(5) 0.9494(4) 0.4671(2) 0.068(2) Uani 0.518(12) 1 d D U P B 1
F3A F 0.7358(6) 0.8979(5) 0.4751(3) 0.087(3) Uani 0.482(12) 1 d D U P B 2
F4 F 0.4065(3) 0.8766(3) 0.66428(12) 0.0870(14) Uani 0.764(6) 1 d D U P C 1
F4A F 0.3189(5) 0.8660(8) 0.5760(3) 0.079(3) Uani 0.236(6) 1 d D U P C 2
F5 F 0.3354(3) 0.8070(2) 0.6112(2) 0.0954(17) Uani 0.764(6) 1 d D U P C 1
F5A F 0.3871(8) 0.9266(5) 0.6352(6) 0.101(4) Uani 0.236(6) 1 d D U P C 2
F6 F 0.3421(3) 0.9190(2) 0.59743(18) 0.0923(17) Uani 0.764(6) 1 d D U P C 1
F6A F 0.3640(7) 0.8158(6) 0.6430(5) 0.073(4) Uani 0.236(6) 1 d D U P C 2
F7 F 1.0724(2) 0.95232(17) 0.64743(18) 0.0778(13) Uani 0.824(8) 1 d D U P D 1
F7A F 1.1350(10) 0.8299(6) 0.6354(7) 0.074(5) Uani 0.176(8) 1 d D U P D 2
F8 F 1.1036(3) 0.8520(3) 0.61380(17) 0.1023(18) Uani 0.824(8) 1 d D U P D 1
F8A F 1.1465(11) 0.9135(11) 0.6891(4) 0.108(6) Uani 0.176(8) 1 d D U P D 2
F9 F 1.16844(19) 0.8756(2) 0.68733(13) 0.0679(10) Uani 0.824(8) 1 d D U P D 1
F9A F 1.0542(9) 0.9284(9) 0.6197(6) 0.089(5) Uani 0.176(8) 1 d D U P D 2
F10 F 0.9108(6) 0.9080(3) 0.8135(2) 0.0610(18) Uani 0.522(13) 1 d D U P E 1
F10A F 0.8355(10) 0.7881(3) 0.8177(2) 0.078(2) Uani 0.478(13) 1 d D U P E 2
F11 F 0.7639(3) 0.8579(6) 0.8022(2) 0.074(2) Uani 0.522(13) 1 d D U P E 1
F11A F 0.9353(5) 0.8783(7) 0.8229(2) 0.083(3) Uani 0.478(13) 1 d D U P E 2
F12 F 0.9013(9) 0.7978(4) 0.82447(18) 0.080(2) Uani 0.522(13) 1 d D U P E 1
F12A F 0.7748(5) 0.8880(4) 0.7984(2) 0.0573(19) Uani 0.478(13) 1 d D U P E 2
F13 F 0.70900(19) 0.67731(13) 0.43645(7) 0.0689(7) Uani 1 1 d . U . . .
F14 F 0.71422(18) 0.56451(13) 0.44747(9) 0.0714(7) Uani 1 1 d . U . . .
F15 F 0.84367(17) 0.61649(14) 0.41992(7) 0.0664(6) Uani 1 1 d . U . . .
F16 F 1.11447(14) 0.55359(11) 0.54578(7) 0.0505(5) Uani 1 1 d . U . . .
F17 F 1.06221(14) 0.53288(10) 0.61669(7) 0.0464(4) Uani 1 1 d . U . . .
F18 F 1.13319(14) 0.63333(10) 0.60281(9) 0.0579(6) Uani 1 1 d . U . . .
F19 F 0.38679(16) 0.51213(12) 0.66514(9) 0.0591(7) Uani 0.940(3) 1 d D U P F 1
F19A F 0.3958(14) 0.5960(13) 0.5988(6) 0.061(7) Uani 0.060(3) 1 d D U P F 2
F20 F 0.4301(2) 0.54024(18) 0.59386(9) 0.0863(10) Uani 0.940(3) 1 d D U P F 1
F20A F 0.3557(8) 0.5719(16) 0.6704(6) 0.071(7) Uani 0.060(3) 1 d D U P F 2
F21 F 0.36064(16) 0.61656(12) 0.63717(12) 0.0786(10) Uani 0.940(3) 1 d D U P F
1
F21A F 0.4279(12) 0.4935(5) 0.6289(11) 0.059(6) Uani 0.060(3) 1 d D U P F 2
F22 F 0.6788(4) 0.5006(3) 0.7911(2) 0.093(2) Uani 0.725(8) 1 d D U P G 1
F22A F 0.8290(5) 0.5521(8) 0.7792(5) 0.107(4) Uani 0.275(8) 1 d D U P G 2
F23 F 0.8276(2) 0.5190(2) 0.76040(15) 0.0651(12) Uani 0.725(8) 1 d D U P G 1
F23A F 0.6853(12) 0.5807(7) 0.8088(2) 0.122(4) Uani 0.275(8) 1 d D U P G 2
F24 F 0.7653(4) 0.5979(2) 0.80361(11) 0.0836(16) Uani 0.725(8) 1 d D U P G 1
F24A F 0.6987(10) 0.4799(4) 0.7735(4) 0.076(4) Uani 0.275(8) 1 d D U P G 2
C201 C 0.66466(19) 0.78668(12) 0.60044(9) 0.0207(5) Uani 1 1 d . . . . .
C202 C 0.68973(19) 0.82707(13) 0.55964(9) 0.0233(5) Uani 1 1 d . . . . .
H202 H 0.7561 0.8199 0.5473 0.028 Uiso 1 1 calc R . . . .
C203 C 0.6213(2) 0.87711(13) 0.53663(10) 0.0281(6) Uani 1 1 d D . . . .
C204 C 0.5243(2) 0.89002(14) 0.55393(11) 0.0316(6) Uani 1 1 d . . . . .
H204 H 0.4766 0.9236 0.5378 0.038 Uiso 1 1 calc R . . . .
C205 C 0.4988(2) 0.85296(14) 0.59508(11) 0.0315(6) Uani 1 1 d D . . . .
C206 C 0.5677(2) 0.80273(14) 0.61774(10) 0.0262(5) Uani 1 1 d . . . . .
H206 H 0.5481 0.7783 0.6462 0.031 Uiso 1 1 calc R . . . .
C207 C 0.6519(2) 0.91739(15) 0.49292(12) 0.0447(8) Uani 1 1 d D . . . .
C208 C 0.3948(2) 0.86471(16) 0.61490(13) 0.0480(8) Uani 1 1 d D . . . .
C209 C 0.82960(19) 0.77589(12) 0.66414(9) 0.0209(5) Uani 1 1 d . . . . .
C210 C 0.9186(2) 0.80755(13) 0.64663(10) 0.0258(5) Uani 1 1 d . . . . .
H210 H 0.9329 0.7988 0.6135 0.031 Uiso 1 1 calc R . . . .
C211 C 0.9866(2) 0.85120(14) 0.67617(11) 0.0314(6) Uani 1 1 d D . . . .
C212 C 0.9688(2) 0.86561(15) 0.72458(11) 0.0332(6) Uani 1 1 d . . . . .
H212 H 1.0156 0.8952 0.7449 0.040 Uiso 1 1 calc R . . . .
C213 C 0.8816(2) 0.83604(14) 0.74253(10) 0.0298(6) Uani 1 1 d D . . . .
C214 C 0.8131(2) 0.79231(14) 0.71279(9) 0.0257(5) Uani 1 1 d . . . . .
H214 H 0.7531 0.7731 0.7262 0.031 Uiso 1 1 calc R . . . .
C215 C 1.0825(3) 0.88232(18) 0.65570(13) 0.0567(10) Uani 1 1 d D . . . .
C216 C 0.8608(2) 0.84834(15) 0.79524(11) 0.0410(7) Uani 1 1 d D . . . .
C217 C 0.80990(18) 0.68425(12) 0.58639(9) 0.0193(5) Uani 1 1 d . . . . .
C218 C 0.76727(19) 0.67247(13) 0.53767(9) 0.0219(5) Uani 1 1 d . . . . .
H218 H 0.6995 0.6911 0.5273 0.026 Uiso 1 1 calc R . . . .
C219 C 0.8209(2) 0.63441(13) 0.50403(9) 0.0247(5) Uani 1 1 d . . . . .
C220 C 0.9191(2) 0.60497(13) 0.51747(10) 0.0247(5) Uani 1 1 d . . . . .
H220 H 0.9559 0.5792 0.4943 0.030 Uiso 1 1 calc R . . . .
C221 C 0.96145(19) 0.61438(12) 0.56569(9) 0.0222(5) Uani 1 1 d . . . . .
C222 C 0.90827(19) 0.65315(12) 0.59935(9) 0.0214(5) Uani 1 1 d . . . . .
H222 H 0.9399 0.6587 0.6322 0.026 Uiso 1 1 calc R . . . .
C223 C 0.7726(2) 0.62439(18) 0.45181(11) 0.0393(7) Uani 1 1 d . . . . .
C224 C 1.0677(2) 0.58437(15) 0.58242(11) 0.0309(6) Uani 1 1 d . . . . .
C225 C 0.68592(19) 0.66650(13) 0.65670(9) 0.0219(5) Uani 1 1 d . . . . .
C226 C 0.5873(2) 0.63960(13) 0.63793(9) 0.0234(5) Uani 1 1 d . . . . .
H226 H 0.5549 0.6585 0.6078 0.028 Uiso 1 1 calc R . . . .
C227 C 0.5353(2) 0.58643(13) 0.66178(10) 0.0255(5) Uani 1 1 d D . . . .
C228 C 0.5800(2) 0.55684(14) 0.70521(11) 0.0336(6) Uani 1 1 d . . . . .
H228 H 0.5442 0.5210 0.7220 0.040 Uiso 1 1 calc R . . . .
C229 C 0.6786(2) 0.58062(15) 0.72387(11) 0.0381(7) Uani 1 1 d D . . . .
C230 C 0.7297(2) 0.63411(14) 0.70008(10) 0.0301(6) Uani 1 1 d . . . . .
H230 H 0.7973 0.6493 0.7139 0.036 Uiso 1 1 calc R . . . .
C231 C 0.4293(2) 0.56314(15) 0.63988(11) 0.0389(7) Uani 1 1 d D . . . .
C232 C 0.7307(3) 0.54937(19) 0.77026(15) 0.0719(13) Uani 1 1 d D . . . .
B200 B 0.7472(2) 0.72799(14) 0.62716(10) 0.0198(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2827(7) . ?
Rh1 P3 2.2870(7) . ?
Rh1 N20 2.058(2) . ?
Rh1 C4 1.865(5) . ?
Rh1 C4A 1.846(4) . ?
P2 O26 1.6885(19) . ?
P2 C28 1.853(3) . ?
P2 C32 1.854(3) . ?
P3 O27 1.687(2) . ?
P3 C36 1.854(3) . ?
P3 C40 1.852(3) . ?
O26 C21 1.348(3) . ?
O27 C25 1.347(3) . ?
N20 C21 1.352(3) . ?
N20 C25 1.356(3) . ?
C4 C5 1.264(6) . ?
C4A C5A 1.254(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.537(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.524(10) . ?
C6 C7 1.512(9) . ?
C6 C8 1.519(8) . ?
C6 C9 1.525(9) . ?
C6A C7A 1.534(10) . ?
C6A C8A 1.492(8) . ?
C6A C9A 1.527(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(4) . ?
C28 C29 1.535(4) . ?
C28 C30 1.536(4) . ?
C28 C31 1.524(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.534(4) . ?
C32 C34 1.531(4) . ?
C32 C35 1.533(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.526(5) . ?
C36 C38 1.542(5) . ?
C36 C39 1.528(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.524(5) . ?
C40 C42 1.517(5) . ?
C40 C43 1.529(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
F1 C207 1.370(5) . ?
F1A C207 1.380(5) . ?
F2 C207 1.291(4) . ?
F2A C207 1.313(5) . ?
F3 C207 1.301(5) . ?
F3A C207 1.270(5) . ?
F4 C208 1.353(4) . ?
F4A C208 1.364(6) . ?
F5 C208 1.316(4) . ?
F5A C208 1.287(6) . ?
F6 C208 1.281(4) . ?
F6A C208 1.276(5) . ?
F7 C215 1.330(4) . ?
F7A C215 1.334(6) . ?
F8 C215 1.322(4) . ?
F8A C215 1.299(6) . ?
F9 C215 1.333(4) . ?
F9A C215 1.326(6) . ?
F10 C216 1.354(4) . ?
F10A C216 1.333(5) . ?
F11 C216 1.281(5) . ?
F11A C216 1.282(5) . ?
F12 C216 1.308(4) . ?
F12A C216 1.335(5) . ?
F13 C223 1.321(4) . ?
F14 C223 1.343(4) . ?
F15 C223 1.321(4) . ?
F16 C224 1.338(3) . ?
F17 C224 1.344(3) . ?
F18 C224 1.324(3) . ?
F19 C231 1.320(3) . ?
F19A C231 1.308(7) . ?
F20 C231 1.322(3) . ?
F20A C231 1.322(7) . ?
F21 C231 1.325(3) . ?
F21A C231 1.333(7) . ?
F22 C232 1.288(4) . ?
F22A C232 1.257(6) . ?
F23 C232 1.409(5) . ?
F23A C232 1.374(6) . ?
F24 C232 1.327(5) . ?
F24A C232 1.365(6) . ?
C201 C202 1.402(3) . ?
C201 C206 1.398(3) . ?
C201 B200 1.641(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.386(3) . ?
C203 C204 1.387(4) . ?
C203 C207 1.489(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.380(4) . ?
C205 C206 1.389(4) . ?
C205 C208 1.495(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.404(4) . ?
C209 C214 1.392(3) . ?
C209 B200 1.648(3) . ?
C210 H210 0.9500 . ?
C210 C211 1.388(4) . ?
C211 C212 1.382(4) . ?
C211 C215 1.509(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.373(4) . ?
C213 C214 1.396(4) . ?
C213 C216 1.498(4) . ?
C214 H214 0.9500 . ?
C217 C218 1.400(3) . ?
C217 C222 1.398(3) . ?
C217 B200 1.644(3) . ?
C218 H218 0.9500 . ?
C218 C219 1.388(3) . ?
C219 C220 1.386(4) . ?
C219 C223 1.503(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.380(4) . ?
C221 C222 1.392(3) . ?
C221 C224 1.498(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.406(3) . ?
C225 C230 1.393(4) . ?
C225 B200 1.641(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.388(3) . ?
C227 C228 1.376(4) . ?
C227 C231 1.491(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.385(4) . ?
C229 C230 1.386(4) . ?
C229 C232 1.487(5) . ?
C230 H230 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 P3 161.95(3) . . ?
N20 Rh1 P2 81.03(6) . . ?
N20 Rh1 P3 80.95(6) . . ?
C4 Rh1 P2 97.7(2) . . ?
C4 Rh1 P3 99.9(2) . . ?
C4 Rh1 N20 169.8(2) . . ?
C4A Rh1 P2 99.0(2) . . ?
C4A Rh1 P3 98.9(2) . . ?
C4A Rh1 N20 168.8(2) . . ?
O26 P2 Rh1 100.70(7) . . ?
O26 P2 C28 99.49(12) . . ?
O26 P2 C32 100.01(11) . . ?
C28 P2 Rh1 118.66(9) . . ?
C28 P2 C32 115.10(13) . . ?
C32 P2 Rh1 117.25(9) . . ?
O27 P3 Rh1 100.70(7) . . ?
O27 P3 C36 98.94(13) . . ?
O27 P3 C40 100.58(14) . . ?
C36 P3 Rh1 119.08(10) . . ?
C40 P3 Rh1 117.24(11) . . ?
C40 P3 C36 114.69(14) . . ?
C21 O26 P2 119.96(16) . . ?
C25 O27 P3 120.08(18) . . ?
C21 N20 Rh1 120.87(18) . . ?
C21 N20 C25 118.2(2) . . ?
C25 N20 Rh1 120.90(18) . . ?
C5 C4 Rh1 177.7(6) . . ?
C5A C4A Rh1 166.3(6) . . ?
C4 C5 H5 113.7 . . ?
C4 C5 C6 132.7(6) . . ?
C6 C5 H5 113.7 . . ?
C4A C5A H5A 115.5 . . ?
C4A C5A C6A 128.9(7) . . ?
C6A C5A H5A 115.5 . . ?
C7 C6 C5 110.4(6) . . ?
C7 C6 C8 110.3(7) . . ?
C7 C6 C9 110.6(7) . . ?
C8 C6 C5 109.6(7) . . ?
C8 C6 C9 107.1(6) . . ?
C9 C6 C5 108.8(7) . . ?
C5A C6A C7A 110.3(6) . . ?
C5A C6A C9A 110.4(7) . . ?
C8A C6A C5A 111.1(7) . . ?
C8A C6A C7A 109.9(7) . . ?
C8A C6A C9A 109.5(7) . . ?
C9A C6A C7A 105.5(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O26 C21 N20 117.3(2) . . ?
O26 C21 C22 119.9(2) . . ?
N20 C21 C22 122.8(3) . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.4(3) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.4 . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
O27 C25 N20 117.2(2) . . ?
O27 C25 C24 120.1(3) . . ?
N20 C25 C24 122.7(3) . . ?
C29 C28 P2 104.8(2) . . ?
C29 C28 C30 108.3(3) . . ?
C30 C28 P2 113.9(2) . . ?
C31 C28 P2 109.0(2) . . ?
C31 C28 C29 109.6(3) . . ?
C31 C28 C30 111.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 105.2(2) . . ?
C34 C32 P2 108.60(19) . . ?
C34 C32 C33 108.3(3) . . ?
C34 C32 C35 110.6(3) . . ?
C35 C32 P2 114.2(2) . . ?
C35 C32 C33 109.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P3 104.8(2) . . ?
C37 C36 C38 109.2(3) . . ?
C37 C36 C39 109.6(3) . . ?
C38 C36 P3 108.7(2) . . ?
C39 C36 P3 114.5(2) . . ?
C39 C36 C38 109.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P3 105.8(2) . . ?
C41 C40 C43 107.5(4) . . ?
C42 C40 P3 115.3(2) . . ?
C42 C40 C41 110.2(3) . . ?
C42 C40 C43 110.1(3) . . ?
C43 C40 P3 107.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C202 C201 B200 121.5(2) . . ?
C206 C201 C202 115.3(2) . . ?
C206 C201 B200 123.1(2) . . ?
C201 C202 H202 118.8 . . ?
C203 C202 C201 122.5(2) . . ?
C203 C202 H202 118.8 . . ?
C202 C203 C204 120.6(3) . . ?
C202 C203 C207 119.8(2) . . ?
C204 C203 C207 119.5(2) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 C203 118.4(2) . . ?
C205 C204 H204 120.8 . . ?
C204 C205 C206 120.6(3) . . ?
C204 C205 C208 120.3(2) . . ?
C206 C205 C208 119.1(3) . . ?
C201 C206 H206 118.7 . . ?
C205 C206 C201 122.7(3) . . ?
C205 C206 H206 118.7 . . ?
F1 C207 C203 109.6(3) . . ?
F1A C207 C203 108.4(3) . . ?
F2 C207 F1 103.7(4) . . ?
F2 C207 F3 109.7(4) . . ?
F2 C207 C203 115.1(3) . . ?
F2A C207 F1A 101.1(4) . . ?
F2A C207 C203 113.1(4) . . ?
F3 C207 F1 102.8(4) . . ?
F3 C207 C203 114.7(4) . . ?
F3A C207 F1A 105.4(4) . . ?
F3A C207 F2A 110.3(5) . . ?
F3A C207 C203 117.0(3) . . ?
F4 C208 C205 111.2(3) . . ?
F4A C208 C205 108.3(4) . . ?
F5 C208 F4 102.6(3) . . ?
F5 C208 C205 112.2(3) . . ?
F5A C208 F4A 103.8(5) . . ?
F5A C208 C205 113.1(5) . . ?
F6 C208 F4 104.0(3) . . ?
F6 C208 F5 109.8(3) . . ?
F6 C208 C205 115.8(3) . . ?
F6A C208 F4A 103.8(5) . . ?
F6A C208 F5A 110.1(5) . . ?
F6A C208 C205 116.4(4) . . ?
C210 C209 B200 120.8(2) . . ?
C214 C209 C210 115.4(2) . . ?
C214 C209 B200 123.6(2) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.2(2) . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C215 119.8(3) . . ?
C212 C211 C210 120.9(3) . . ?
C212 C211 C215 119.2(2) . . ?
C211 C212 H212 120.9 . . ?
C213 C212 C211 118.2(2) . . ?
C213 C212 H212 120.9 . . ?
C212 C213 C214 120.9(3) . . ?
C212 C213 C216 120.1(2) . . ?
C214 C213 C216 119.0(3) . . ?
C209 C214 C213 122.4(3) . . ?
C209 C214 H214 118.8 . . ?
C213 C214 H214 118.8 . . ?
F7 C215 F9 105.2(3) . . ?
F7 C215 C211 111.8(3) . . ?
F7A C215 C211 109.1(5) . . ?
F8 C215 F7 107.5(4) . . ?
F8 C215 F9 107.0(3) . . ?
F8 C215 C211 113.0(3) . . ?
F8A C215 F7A 108.0(6) . . ?
F8A C215 F9A 109.5(6) . . ?
F8A C215 C211 113.2(6) . . ?
F9 C215 C211 111.9(3) . . ?
F9A C215 F7A 106.5(6) . . ?
F9A C215 C211 110.3(5) . . ?
F10 C216 C213 110.8(3) . . ?
F10A C216 F12A 101.7(4) . . ?
F10A C216 C213 112.4(3) . . ?
F11 C216 F10 105.0(4) . . ?
F11 C216 F12 110.1(4) . . ?
F11 C216 C213 115.0(3) . . ?
F11A C216 F10A 107.4(4) . . ?
F11A C216 F12A 106.8(4) . . ?
F11A C216 C213 115.9(4) . . ?
F12 C216 F10 103.1(4) . . ?
F12 C216 C213 111.9(3) . . ?
F12A C216 C213 111.6(4) . . ?
C218 C217 B200 123.0(2) . . ?
C222 C217 C218 115.6(2) . . ?
C222 C217 B200 121.4(2) . . ?
C217 C218 H218 119.0 . . ?
C219 C218 C217 122.1(2) . . ?
C219 C218 H218 119.0 . . ?
C218 C219 C223 120.1(2) . . ?
C220 C219 C218 121.3(2) . . ?
C220 C219 C223 118.6(2) . . ?
C219 C220 H220 121.2 . . ?
C221 C220 C219 117.6(2) . . ?
C221 C220 H220 121.2 . . ?
C220 C221 C222 121.2(2) . . ?
C220 C221 C224 120.2(2) . . ?
C222 C221 C224 118.6(2) . . ?
C217 C222 H222 118.9 . . ?
C221 C222 C217 122.2(2) . . ?
C221 C222 H222 118.9 . . ?
F13 C223 F14 105.9(3) . . ?
F13 C223 C219 112.9(2) . . ?
F14 C223 C219 111.1(3) . . ?
F15 C223 F13 108.5(3) . . ?
F15 C223 F14 105.1(3) . . ?
F15 C223 C219 112.8(2) . . ?
F16 C224 F17 105.4(2) . . ?
F16 C224 C221 113.0(2) . . ?
F17 C224 C221 111.8(2) . . ?
F18 C224 F16 107.4(2) . . ?
F18 C224 F17 106.0(2) . . ?
F18 C224 C221 112.7(2) . . ?
C226 C225 B200 121.7(2) . . ?
C230 C225 C226 115.2(2) . . ?
C230 C225 B200 123.0(2) . . ?
C225 C226 H226 118.7 . . ?
C227 C226 C225 122.5(2) . . ?
C227 C226 H226 118.7 . . ?
C226 C227 C231 118.6(2) . . ?
C228 C227 C226 120.6(2) . . ?
C228 C227 C231 120.8(2) . . ?
C227 C228 H228 120.9 . . ?
C227 C228 C229 118.3(3) . . ?
C229 C228 H228 120.9 . . ?
C228 C229 C230 120.8(3) . . ?
C228 C229 C232 120.2(3) . . ?
C230 C229 C232 119.0(3) . . ?
C225 C230 H230 118.7 . . ?
C229 C230 C225 122.5(3) . . ?
C229 C230 H230 118.7 . . ?
F19 C231 F20 107.4(2) . . ?
F19 C231 F21 105.6(3) . . ?
F19 C231 C227 113.9(2) . . ?
F19A C231 F20A 106.4(6) . . ?
F19A C231 F21A 105.6(6) . . ?
F19A C231 C227 114.5(6) . . ?
F20 C231 F21 104.8(3) . . ?
F20 C231 C227 112.5(2) . . ?
F20A C231 F21A 105.4(6) . . ?
F20A C231 C227 112.7(6) . . ?
F21 C231 C227 111.9(2) . . ?
F21A C231 C227 111.4(6) . . ?
F22 C232 F23 107.3(4) . . ?
F22 C232 F24 109.5(4) . . ?
F22 C232 C229 116.2(4) . . ?
F22A C232 F23A 108.8(6) . . ?
F22A C232 F24A 109.0(5) . . ?
F22A C232 C229 120.4(5) . . ?
F23 C232 C229 109.1(3) . . ?
F23A C232 C229 107.0(4) . . ?
F24 C232 F23 99.4(3) . . ?
F24 C232 C229 113.8(3) . . ?
F24A C232 F23A 101.8(5) . . ?
F24A C232 C229 108.3(5) . . ?
C201 B200 C209 104.70(19) . . ?
C201 B200 C217 111.55(19) . . ?
C201 B200 C225 111.53(19) . . ?
C217 B200 C209 110.86(19) . . ?
C225 B200 C209 112.8(2) . . ?
C225 B200 C217 105.52(19) . . ?

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 O26 C21 -3.3(2) . . . . ?
Rh1 P2 C28 C29 -34.2(3) . . . . ?
Rh1 P2 C28 C30 -152.4(2) . . . . ?
Rh1 P2 C28 C31 83.1(2) . . . . ?
Rh1 P2 C32 C33 48.7(2) . . . . ?
Rh1 P2 C32 C34 -67.1(2) . . . . ?
Rh1 P2 C32 C35 168.9(2) . . . . ?
Rh1 P3 O27 C25 3.4(2) . . . . ?
Rh1 P3 C36 C37 30.6(3) . . . . ?
Rh1 P3 C36 C38 -86.1(2) . . . . ?
Rh1 P3 C36 C39 150.8(2) . . . . ?
Rh1 P3 C40 C41 -53.8(3) . . . . ?
Rh1 P3 C40 C42 -175.8(3) . . . . ?
Rh1 P3 C40 C43 60.9(3) . . . . ?
Rh1 N20 C21 O26 -1.9(3) . . . . ?
Rh1 N20 C21 C22 178.1(2) . . . . ?
Rh1 N20 C25 O27 2.7(3) . . . . ?
Rh1 N20 C25 C24 -177.8(2) . . . . ?
Rh1 C4A C5A C6A -177(2) . . . . ?
P2 Rh1 C4A C5A 83(3) . . . . ?
P2 O26 C21 N20 3.7(3) . . . . ?
P2 O26 C21 C22 -176.3(2) . . . . ?
P3 Rh1 C4A C5A -94(3) . . . . ?
P3 O27 C25 N20 -4.2(4) . . . . ?
P3 O27 C25 C24 176.3(2) . . . . ?
O26 P2 C28 C29 73.6(2) . . . . ?
O26 P2 C28 C30 -44.6(2) . . . . ?
O26 P2 C28 C31 -169.1(2) . . . . ?
O26 P2 C32 C33 -59.0(2) . . . . ?
O26 P2 C32 C34 -174.7(2) . . . . ?
O26 P2 C32 C35 61.3(2) . . . . ?
O26 C21 C22 C23 179.7(3) . . . . ?
O27 P3 C36 C37 -77.0(3) . . . . ?
O27 P3 C36 C38 166.3(2) . . . . ?
O27 P3 C36 C39 43.2(3) . . . . ?
O27 P3 C40 C41 54.2(3) . . . . ?
O27 P3 C40 C42 -67.9(3) . . . . ?
O27 P3 C40 C43 168.8(3) . . . . ?
N20 Rh1 C4A C5A -6(4) . . . . ?
N20 C21 C22 C23 -0.3(5) . . . . ?
C4 C5 C6 C7 -14.0(11) . . . . ?
C4 C5 C6 C8 -135.7(9) . . . . ?
C4 C5 C6 C9 107.5(9) . . . . ?
C4A C5A C6A C7A -11.1(11) . . . . ?
C4A C5A C6A C8A -133.2(9) . . . . ?
C4A C5A C6A C9A 105.1(10) . . . . ?
C21 N20 C25 O27 -178.6(2) . . . . ?
C21 N20 C25 C24 0.9(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 O27 179.2(3) . . . . ?
C23 C24 C25 N20 -0.3(5) . . . . ?
C25 N20 C21 O26 179.4(2) . . . . ?
C25 N20 C21 C22 -0.6(4) . . . . ?
C28 P2 O26 C21 -125.1(2) . . . . ?
C28 P2 C32 C33 -164.5(2) . . . . ?
C28 P2 C32 C34 79.7(2) . . . . ?
C28 P2 C32 C35 -44.2(3) . . . . ?
C32 P2 O26 C21 117.1(2) . . . . ?
C32 P2 C28 C29 179.4(2) . . . . ?
C32 P2 C28 C30 61.2(3) . . . . ?
C32 P2 C28 C31 -63.2(3) . . . . ?
C36 P3 O27 C25 125.4(2) . . . . ?
C36 P3 C40 C41 159.2(3) . . . . ?
C36 P3 C40 C42 37.2(3) . . . . ?
C36 P3 C40 C43 -86.1(3) . . . . ?
C40 P3 O27 C25 -117.2(2) . . . . ?
C40 P3 C36 C37 176.9(3) . . . . ?
C40 P3 C36 C38 60.3(3) . . . . ?
C40 P3 C36 C39 -62.9(3) . . . . ?
C201 C202 C203 C204 1.0(4) . . . . ?
C201 C202 C203 C207 -179.0(2) . . . . ?
C202 C201 C206 C205 2.5(4) . . . . ?
C202 C201 B200 C209 81.4(3) . . . . ?
C202 C201 B200 C217 -38.5(3) . . . . ?
C202 C201 B200 C225 -156.3(2) . . . . ?
C202 C203 C204 C205 1.3(4) . . . . ?
C202 C203 C207 F1 49.1(5) . . . . ?
C202 C203 C207 F1A -111.1(5) . . . . ?
C202 C203 C207 F2 -67.3(7) . . . . ?
C202 C203 C207 F2A 137.6(5) . . . . ?
C202 C203 C207 F3 164.1(5) . . . . ?
C202 C203 C207 F3A 7.8(8) . . . . ?
C203 C204 C205 C206 -1.6(4) . . . . ?
C203 C204 C205 C208 -179.6(2) . . . . ?
C204 C203 C207 F1 -130.8(5) . . . . ?
C204 C203 C207 F1A 69.0(6) . . . . ?
C204 C203 C207 F2 112.8(7) . . . . ?
C204 C203 C207 F2A -42.3(6) . . . . ?
C204 C203 C207 F3 -15.8(6) . . . . ?
C204 C203 C207 F3A -172.2(7) . . . . ?
C204 C205 C206 C201 -0.4(4) . . . . ?
C204 C205 C208 F4 -130.8(3) . . . . ?
C204 C205 C208 F4A 44.1(7) . . . . ?
C204 C205 C208 F5 114.9(4) . . . . ?
C204 C205 C208 F5A -70.4(9) . . . . ?
C204 C205 C208 F6 -12.3(5) . . . . ?
C204 C205 C208 F6A 160.6(8) . . . . ?
C206 C201 C202 C203 -2.8(4) . . . . ?
C206 C201 B200 C209 -95.3(3) . . . . ?
C206 C201 B200 C217 144.7(2) . . . . ?
C206 C201 B200 C225 27.0(3) . . . . ?
C206 C205 C208 F4 51.2(4) . . . . ?
C206 C205 C208 F4A -133.9(7) . . . . ?
C206 C205 C208 F5 -63.2(5) . . . . ?
C206 C205 C208 F5A 111.5(8) . . . . ?
C206 C205 C208 F6 169.7(4) . . . . ?
C206 C205 C208 F6A -17.5(9) . . . . ?
C207 C203 C204 C205 -178.8(2) . . . . ?
C208 C205 C206 C201 177.6(2) . . . . ?
C209 C210 C211 C212 -0.2(4) . . . . ?
C209 C210 C211 C215 178.5(3) . . . . ?
C210 C209 C214 C213 -1.3(4) . . . . ?
C210 C209 B200 C201 -86.3(3) . . . . ?
C210 C209 B200 C217 34.1(3) . . . . ?
C210 C209 B200 C225 152.2(2) . . . . ?
C210 C211 C212 C213 -0.5(4) . . . . ?
C210 C211 C215 F7 108.0(4) . . . . ?
C210 C211 C215 F7A -50.5(10) . . . . ?
C210 C211 C215 F8 -13.4(5) . . . . ?
C210 C211 C215 F8A -170.8(11) . . . . ?
C210 C211 C215 F9 -134.3(3) . . . . ?
C210 C211 C215 F9A 66.1(11) . . . . ?
C211 C212 C213 C214 0.3(4) . . . . ?
C211 C212 C213 C216 178.2(2) . . . . ?
C212 C211 C215 F7 -73.2(4) . . . . ?
C212 C211 C215 F7A 128.3(9) . . . . ?
C212 C211 C215 F8 165.4(4) . . . . ?
C212 C211 C215 F8A 7.9(12) . . . . ?
C212 C211 C215 F9 44.5(4) . . . . ?
C212 C211 C215 F9A -115.1(11) . . . . ?
C212 C213 C214 C209 0.6(4) . . . . ?
C212 C213 C216 F10 22.3(5) . . . . ?
C212 C213 C216 F10A -133.5(6) . . . . ?
C212 C213 C216 F11 141.2(6) . . . . ?
C212 C213 C216 F11A -9.5(7) . . . . ?
C212 C213 C216 F12 -92.2(6) . . . . ?
C212 C213 C216 F12A 113.1(5) . . . . ?
C214 C209 C210 C211 1.1(4) . . . . ?
C214 C209 B200 C201 88.9(3) . . . . ?
C214 C209 B200 C217 -150.7(2) . . . . ?
C214 C209 B200 C225 -32.6(3) . . . . ?
C214 C213 C216 F10 -159.9(5) . . . . ?
C214 C213 C216 F10A 44.4(7) . . . . ?
C214 C213 C216 F11 -41.0(7) . . . . ?
C214 C213 C216 F11A 168.3(7) . . . . ?
C214 C213 C216 F12 85.7(6) . . . . ?
C214 C213 C216 F12A -69.1(5) . . . . ?
C215 C211 C212 C213 -179.3(3) . . . . ?
C216 C213 C214 C209 -177.2(2) . . . . ?
C217 C218 C219 C220 1.2(4) . . . . ?
C217 C218 C219 C223 -178.8(3) . . . . ?
C218 C217 C222 C221 1.4(3) . . . . ?
C218 C217 B200 C201 -28.0(3) . . . . ?
C218 C217 B200 C209 -144.3(2) . . . . ?
C218 C217 B200 C225 93.3(3) . . . . ?
C218 C219 C220 C221 0.5(4) . . . . ?
C218 C219 C223 F13 29.0(4) . . . . ?
C218 C219 C223 F14 -89.9(3) . . . . ?
C218 C219 C223 F15 152.4(3) . . . . ?
C219 C220 C221 C222 -1.1(4) . . . . ?
C219 C220 C221 C224 -179.5(2) . . . . ?
C220 C219 C223 F13 -151.0(3) . . . . ?
C220 C219 C223 F14 90.1(3) . . . . ?
C220 C219 C223 F15 -27.6(4) . . . . ?
C220 C221 C222 C217 0.2(4) . . . . ?
C220 C221 C224 F16 3.8(4) . . . . ?
C220 C221 C224 F17 -114.9(3) . . . . ?
C220 C221 C224 F18 125.7(3) . . . . ?
C222 C217 C218 C219 -2.1(3) . . . . ?
C222 C217 B200 C201 155.3(2) . . . . ?
C222 C217 B200 C209 39.0(3) . . . . ?
C222 C217 B200 C225 -83.5(3) . . . . ?
C222 C221 C224 F16 -174.7(2) . . . . ?
C222 C221 C224 F17 66.7(3) . . . . ?
C222 C221 C224 F18 -52.7(3) . . . . ?
C223 C219 C220 C221 -179.5(2) . . . . ?
C224 C221 C222 C217 178.6(2) . . . . ?
C225 C226 C227 C228 -0.9(4) . . . . ?
C225 C226 C227 C231 177.9(2) . . . . ?
C226 C225 C230 C229 -1.8(4) . . . . ?
C226 C225 B200 C201 37.2(3) . . . . ?
C226 C225 B200 C209 154.7(2) . . . . ?
C226 C225 B200 C217 -84.1(3) . . . . ?
C226 C227 C228 C229 -1.1(4) . . . . ?
C226 C227 C231 F19 179.6(2) . . . . ?
C226 C227 C231 F19A 0.6(15) . . . . ?
C226 C227 C231 F20 57.1(3) . . . . ?
C226 C227 C231 F20A -121.2(15) . . . . ?
C226 C227 C231 F21 -60.6(3) . . . . ?
C226 C227 C231 F21A 120.4(15) . . . . ?
C227 C228 C229 C230 1.6(4) . . . . ?
C227 C228 C229 C232 -179.0(3) . . . . ?
C228 C227 C231 F19 -1.5(4) . . . . ?
C228 C227 C231 F19A 179.5(15) . . . . ?
C228 C227 C231 F20 -124.1(3) . . . . ?
C228 C227 C231 F20A 57.6(15) . . . . ?
C228 C227 C231 F21 118.2(3) . . . . ?
C228 C227 C231 F21A -60.7(15) . . . . ?
C228 C229 C230 C225 -0.1(5) . . . . ?
C228 C229 C232 F22 -0.4(6) . . . . ?
C228 C229 C232 F22A 156.9(9) . . . . ?
C228 C229 C232 F23 121.0(4) . . . . ?
C228 C229 C232 F23A -78.4(8) . . . . ?
C228 C229 C232 F24 -129.0(4) . . . . ?
C228 C229 C232 F24A 30.6(8) . . . . ?
C230 C225 C226 C227 2.3(4) . . . . ?
C230 C225 B200 C201 -146.9(2) . . . . ?
C230 C225 B200 C209 -29.3(3) . . . . ?
C230 C225 B200 C217 91.8(3) . . . . ?
C230 C229 C232 F22 179.0(5) . . . . ?
C230 C229 C232 F22A -23.7(9) . . . . ?
C230 C229 C232 F23 -59.6(4) . . . . ?
C230 C229 C232 F23A 101.0(8) . . . . ?
C230 C229 C232 F24 50.4(5) . . . . ?
C230 C229 C232 F24A -150.0(7) . . . . ?
C231 C227 C228 C229 -179.9(3) . . . . ?
C232 C229 C230 C225 -179.5(3) . . . . ?
B200 C201 C202 C203 -179.8(2) . . . . ?
B200 C201 C206 C205 179.4(2) . . . . ?
B200 C209 C210 C211 176.6(2) . . . . ?
B200 C209 C214 C213 -176.7(2) . . . . ?
B200 C217 C218 C219 -179.0(2) . . . . ?
B200 C217 C222 C221 178.4(2) . . . . ?
B200 C225 C226 C227 178.5(2) . . . . ?
B200 C225 C230 C229 -177.9(3) . . . . ?

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

data_0456abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886660'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PONOPtBu)OH2][BArF4].H2O
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0456abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note    
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0456abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        21% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C21 H41 N O3 P2 Rh, H2 O, C32 H12 B F24'
_chemical_formula_sum            'C53 H55 B F24 N O4 P2 Rh'
_chemical_formula_weight         1401.64
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8574(2)
_cell_length_b                   18.21531(17)
_cell_length_c                   39.7088(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.0401(11)
_cell_angle_gamma                90
_cell_volume                     12125.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.8510
_cell_measurement_theta_min      2.9510
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
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    1.536
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5664
_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-hexane at 293 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            82839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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   -112.00 -57.00   1.00   15.00    --  -23.00-178.00-120.00   55
  2  ω     -8.00 101.00   1.00   15.00    --   24.41  77.00 -60.00  109
  3  ω    -20.00  65.00   1.00   15.00    --   24.41 -99.00 150.00   85
  4  ω     -4.00  98.00   1.00   15.00    --   24.41  57.00  60.00  102
  5  ω   -112.00 -57.00   1.00   15.00    --  -23.00-178.00 120.00   55
  6  ω    -49.00  53.00   1.00   15.00    --   24.41 -57.00  30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0327192000
_diffrn_orient_matrix_UB_12      -0.0206774000
_diffrn_orient_matrix_UB_13      0.0076481000
_diffrn_orient_matrix_UB_21      -0.0233077000
_diffrn_orient_matrix_UB_22      -0.0324493000
_diffrn_orient_matrix_UB_23      -0.0019095000
_diffrn_orient_matrix_UB_31      0.0133039000
_diffrn_orient_matrix_UB_32      -0.0059687000
_diffrn_orient_matrix_UB_33      -0.0161386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14980
_reflns_number_total             17005
_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 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         17005
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.280
_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)+(0.0332P)²+50.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A
\\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F11
\\sim F12 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim
F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21
\\sim F21A \\sim F22 \\sim F23 \\sim F24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq,
Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F21A) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F19A) = Uanis(F20)
Uanis(F21) = Uanis(F20A)
Uanis(F19) = Uanis(F21A)
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(4)
5.a Free rotating group:
 O5(H5A,H5B)
5.b Rotating group:
 O4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.25169(2) 0.84871(2) 0.36912(2) 0.02184(6) Uani 1 1 d . . . . .
P2 P 0.30396(4) 0.83144(4) 0.31957(2) 0.01950(13) Uani 1 1 d . . . . .
P3 P 0.21179(5) 0.83072(4) 0.42111(2) 0.02666(16) Uani 1 1 d . . . . .
O4 O 0.22124(15) 0.96328(12) 0.36398(6) 0.0365(5) Uani 1 1 d . . . . .
H4A H 0.2515 1.0013 0.3693 0.055 Uiso 1 1 d GR . . . .
H4B H 0.1754 0.9821 0.3560 0.055 Uiso 1 1 d GR . . . .
O5 O 0.3312(3) 1.0673(2) 0.38297(10) 0.0809(11) Uani 1 1 d . . . . .
H5A H 0.3463 1.0696 0.4040 0.121 Uiso 1 1 d G . . . .
H5B H 0.3715 1.0816 0.3735 0.121 Uiso 1 1 d G . . . .
O26 O 0.32057(12) 0.74058(10) 0.32082(5) 0.0247(4) Uani 1 1 d . . . . .
O27 O 0.23149(13) 0.74111(11) 0.42706(5) 0.0293(4) Uani 1 1 d . . . . .
N20 N 0.27566(13) 0.74151(12) 0.37383(6) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.30545(16) 0.70346(14) 0.34873(7) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.32102(18) 0.62918(16) 0.35071(8) 0.0290(6) Uani 1 1 d . . . . .
H22 H 0.3417 0.6040 0.3326 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3059(2) 0.59241(16) 0.37965(9) 0.0340(7) Uani 1 1 d . . . . .
H23 H 0.3160 0.5412 0.3816 0.041 Uiso 1 1 calc R . . . .
C24 C 0.27595(19) 0.62960(16) 0.40589(8) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.2658 0.6048 0.4260 0.037 Uiso 1 1 calc R . . . .
C25 C 0.26120(17) 0.70370(15) 0.40196(7) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.23754(17) 0.83788(17) 0.27925(7) 0.0265(6) Uani 1 1 d . . . . .
C29 C 0.1649(2) 0.7912(3) 0.28463(10) 0.0489(10) Uani 1 1 d . . . . .
H29A H 0.1800 0.7392 0.2853 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.1230 0.7994 0.2660 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.1450 0.8049 0.3061 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.2734(2) 0.8117(3) 0.24792(8) 0.0530(11) Uani 1 1 d . . . . .
H30A H 0.3164 0.8451 0.2431 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.2321 0.8111 0.2286 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.2949 0.7621 0.2518 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.2102(3) 0.9177(2) 0.27494(12) 0.0576(11) Uani 1 1 d . . . . .
H31A H 0.1848 0.9331 0.2949 0.086 Uiso 1 1 calc GR . . . .
H31B H 0.1719 0.9220 0.2547 0.086 Uiso 1 1 calc GR . . . .
H31C H 0.2564 0.9491 0.2725 0.086 Uiso 1 1 calc GR . . . .
C32 C 0.40710(17) 0.86455(16) 0.31688(8) 0.0266(6) Uani 1 1 d . . . . .
C33 C 0.4525(2) 0.8470(3) 0.35156(9) 0.0484(9) Uani 1 1 d . . . . .
H33A H 0.4258 0.8709 0.3694 0.073 Uiso 1 1 calc GR . . . .
H33B H 0.5073 0.8652 0.3522 0.073 Uiso 1 1 calc GR . . . .
H33C H 0.4532 0.7938 0.3551 0.073 Uiso 1 1 calc GR . . . .
C34 C 0.4042(2) 0.9477(2) 0.31169(14) 0.0570(12) Uani 1 1 d . . . . .
H34A H 0.3776 0.9588 0.2891 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.4586 0.9673 0.3137 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.3744 0.9703 0.3289 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.4514(2) 0.8278(3) 0.28974(10) 0.0486(10) Uani 1 1 d . . . . .
H35A H 0.4443 0.7745 0.2908 0.073 Uiso 1 1 calc GR . . . .
H35B H 0.5083 0.8396 0.2937 0.073 Uiso 1 1 calc GR . . . .
H35C H 0.4300 0.8457 0.2673 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.1035(2) 0.8295(2) 0.42549(9) 0.0397(8) Uani 1 1 d . . . . .
C37 C 0.0658(2) 0.7906(3) 0.39344(11) 0.0535(10) Uani 1 1 d . . . . .
H37A H 0.0810 0.8162 0.3734 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.0076 0.7911 0.3931 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.0847 0.7398 0.3933 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.0741(3) 0.9094(2) 0.42564(12) 0.0567(11) Uani 1 1 d . . . . .
H38A H 0.0938 0.9327 0.4472 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.0156 0.9101 0.4230 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.0941 0.9363 0.4069 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.0801(3) 0.7867(3) 0.45628(11) 0.0561(11) Uani 1 1 d . . . . .
H39A H 0.1084 0.7396 0.4579 0.084 Uiso 1 1 calc GR . . . .
H39B H 0.0225 0.7778 0.4537 0.084 Uiso 1 1 calc GR . . . .
H39C H 0.0947 0.8153 0.4769 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.2745(2) 0.87139(18) 0.45769(8) 0.0374(7) Uani 1 1 d . . . . .
C41 C 0.3573(2) 0.8360(3) 0.45781(10) 0.0528(10) Uani 1 1 d . . . . .
H41A H 0.3541 0.7840 0.4639 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.3951 0.8611 0.4744 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.3754 0.8404 0.4352 0.079 Uiso 1 1 calc GR . . . .
C42 C 0.2453(3) 0.8612(2) 0.49259(9) 0.0514(10) Uani 1 1 d . . . . .
H42A H 0.1945 0.8871 0.4933 0.077 Uiso 1 1 calc GR . . . .
H42B H 0.2849 0.8812 0.5100 0.077 Uiso 1 1 calc GR . . . .
H42C H 0.2377 0.8088 0.4968 0.077 Uiso 1 1 calc GR . . . .
C43 C 0.2820(3) 0.9537(2) 0.45011(10) 0.0551(11) Uani 1 1 d . . . . .
H43A H 0.3082 0.9600 0.4294 0.083 Uiso 1 1 calc GR . . . .
H43B H 0.3139 0.9776 0.4691 0.083 Uiso 1 1 calc GR . . . .
H43C H 0.2288 0.9758 0.4470 0.083 Uiso 1 1 calc GR . . . .
F1 F 0.46541(14) 0.43053(13) 0.49541(6) 0.0538(6) Uani 1 1 d . U . . .
F2 F 0.34852(18) 0.46511(15) 0.50235(7) 0.0738(9) Uani 1 1 d . U . . .
F3 F 0.40086(18) 0.49549(12) 0.45763(6) 0.0617(7) Uani 1 1 d . U . . .
F4 F 0.4013(4) 0.1713(2) 0.50781(12) 0.106(2) Uani 0.715(6) 1 d D U P A 1
F4A F 0.3193(8) 0.1163(4) 0.4642(3) 0.088(4) Uani 0.285(6) 1 d D U P A 2
F5 F 0.2908(2) 0.1350(2) 0.48333(15) 0.0796(16) Uani 0.715(6) 1 d D U P A 1
F5A F 0.4346(4) 0.1524(6) 0.4819(3) 0.083(3) Uani 0.285(6) 1 d D U P A 2
F6 F 0.3932(3) 0.12297(19) 0.45936(11) 0.0730(15) Uani 0.715(6) 1 d D U P A 1
F6A F 0.3402(7) 0.1708(5) 0.51069(17) 0.068(3) Uani 0.285(6) 1 d D U P A 2
F7 F 0.4819(4) 0.4345(3) 0.28371(10) 0.0608(17) Uani 0.635(13) 1 d D U P B 1
F7A F 0.5056(9) 0.4619(6) 0.34141(19) 0.083(3) Uani 0.365(13) 1 d D U P B 2
F8 F 0.5372(3) 0.4339(4) 0.33326(15) 0.0625(17) Uani 0.635(13) 1 d D U P B 1
F8A F 0.4138(4) 0.4861(4) 0.3034(3) 0.056(2) Uani 0.365(13) 1 d D U P B 2
F9 F 0.4314(4) 0.49430(19) 0.3220(3) 0.075(2) Uani 0.635(13) 1 d D U P B 1
F9A F 0.5108(7) 0.4244(5) 0.2914(3) 0.063(3) Uani 0.365(13) 1 d D U P B 2
F10 F 0.46474(18) 0.16548(13) 0.28128(7) 0.0692(8) Uani 1 1 d . U . . .
F11 F 0.44360(15) 0.11837(12) 0.32890(7) 0.0565(6) Uani 1 1 d . U . . .
F12 F 0.34831(15) 0.12979(13) 0.29005(8) 0.0687(8) Uani 1 1 d . U . . .
F13 F 0.0316(4) 0.5894(2) 0.40988(12) 0.0910(19) Uani 0.743(7) 1 d D U P C 1
F13A F 0.0783(9) 0.4895(7) 0.44606(19) 0.081(4) Uani 0.257(7) 1 d D U P C 2
F14 F 0.1132(2) 0.5358(4) 0.44538(10) 0.0867(18) Uani 0.743(7) 1 d D U P C 1
F14A F -0.0120(3) 0.5266(9) 0.4101(3) 0.079(4) Uani 0.257(7) 1 d D U P C 2
F15 F 0.0080(3) 0.4830(3) 0.42559(14) 0.0886(18) Uani 0.743(7) 1 d D U P C 1
F15A F 0.0861(8) 0.5938(4) 0.4248(3) 0.076(4) Uani 0.257(7) 1 d D U P C 2
F16 F 0.12727(19) 0.60821(13) 0.30116(7) 0.0706(8) Uani 1 1 d . U . . .
F17 F 0.20877(15) 0.53062(15) 0.28589(6) 0.0634(7) Uani 1 1 d . U . . .
F18 F 0.08420(18) 0.51008(18) 0.27719(6) 0.0799(10) Uani 1 1 d . U . . .
F19 F -0.0036(5) 0.0804(3) 0.4119(2) 0.0554(14) Uani 0.523(7) 1 d D U P D 1
F19A F -0.0070(6) 0.1947(4) 0.4337(2) 0.0874(18) Uani 0.477(7) 1 d D U P D 2
F20 F -0.0420(4) 0.1924(3) 0.41656(19) 0.0874(18) Uani 0.523(7) 1 d D U P D 1
F20A F 0.0864(4) 0.1152(5) 0.44015(14) 0.0875(19) Uani 0.477(7) 1 d D U P D 2
F21 F 0.0641(5) 0.1550(5) 0.44606(10) 0.0875(19) Uani 0.523(7) 1 d D U P D 1
F21A F -0.0203(5) 0.0895(4) 0.4085(2) 0.0554(14) Uani 0.477(7) 1 d D U P D 2
F22 F 0.09230(18) 0.18146(15) 0.27095(5) 0.0684(8) Uani 1 1 d . U . . .
F23 F 0.00356(17) 0.11416(16) 0.28859(6) 0.0698(8) Uani 1 1 d . U . . .
F24 F 0.1213(2) 0.07661(19) 0.29330(9) 0.1037(13) Uani 1 1 d . U . . .
C201 C 0.28408(16) 0.31358(14) 0.41396(7) 0.0209(5) Uani 1 1 d . . . . .
C202 C 0.31600(16) 0.37618(15) 0.43080(7) 0.0227(5) Uani 1 1 d . . . . .
H202 H 0.3073 0.4227 0.4203 0.027 Uiso 1 1 calc R . . . .
C203 C 0.35990(17) 0.37250(15) 0.46231(7) 0.0244(5) Uani 1 1 d . . . . .
C204 C 0.37355(18) 0.30596(16) 0.47864(7) 0.0276(6) Uani 1 1 d . . . . .
H204 H 0.4029 0.3034 0.5004 0.033 Uiso 1 1 calc R . . . .
C205 C 0.34325(17) 0.24322(15) 0.46237(7) 0.0271(6) Uani 1 1 d D . . . .
C206 C 0.30027(17) 0.24705(15) 0.43066(7) 0.0244(5) Uani 1 1 d . . . . .
H206 H 0.2812 0.2029 0.4200 0.029 Uiso 1 1 calc R . . . .
C207 C 0.3922(2) 0.44103(18) 0.47926(8) 0.0371(7) Uani 1 1 d . . . . .
C208 C 0.3583(2) 0.16984(18) 0.47901(8) 0.0427(8) Uani 1 1 d D . . . .
C209 C 0.31051(15) 0.31121(14) 0.35096(6) 0.0194(5) Uani 1 1 d . . . . .
C210 C 0.35690(16) 0.37172(14) 0.34323(7) 0.0218(5) Uani 1 1 d . . . . .
H210 H 0.3453 0.4185 0.3521 0.026 Uiso 1 1 calc R . . . .
C211 C 0.41919(15) 0.36569(15) 0.32311(7) 0.0232(5) Uani 1 1 d D . . . .
C212 C 0.43892(16) 0.29837(16) 0.30993(7) 0.0252(5) Uani 1 1 d . . . . .
H212 H 0.4810 0.2942 0.2959 0.030 Uiso 1 1 calc R . . . .
C213 C 0.39561(17) 0.23780(15) 0.31784(7) 0.0243(5) Uani 1 1 d . . . . .
C214 C 0.33380(16) 0.24387(14) 0.33830(7) 0.0219(5) Uani 1 1 d . . . . .
H214 H 0.3064 0.2007 0.3439 0.026 Uiso 1 1 calc R . . . .
C215 C 0.46494(17) 0.43276(17) 0.31541(7) 0.0339(7) Uani 1 1 d D . . . .
C216 C 0.4135(2) 0.16379(17) 0.30433(10) 0.0376(7) Uani 1 1 d . . . . .
C217 C 0.19056(15) 0.39671(14) 0.36932(7) 0.0213(5) Uani 1 1 d . . . . .
C218 C 0.15013(16) 0.42891(16) 0.39470(7) 0.0250(5) Uani 1 1 d . . . . .
H218 H 0.1514 0.4053 0.4161 0.030 Uiso 1 1 calc R . . . .
C219 C 0.10824(17) 0.49441(16) 0.38939(8) 0.0300(6) Uani 1 1 d D . . . .
C220 C 0.10498(18) 0.53093(17) 0.35877(8) 0.0307(6) Uani 1 1 d . . . . .
H220 H 0.0774 0.5763 0.3554 0.037 Uiso 1 1 calc R . . . .
C221 C 0.14293(17) 0.49958(16) 0.33318(8) 0.0266(6) Uani 1 1 d . . . . .
C222 C 0.18415(16) 0.43339(15) 0.33823(7) 0.0233(5) Uani 1 1 d . . . . .
H222 H 0.2086 0.4126 0.3200 0.028 Uiso 1 1 calc R . . . .
C223 C 0.0658(2) 0.52557(18) 0.41749(9) 0.0439(8) Uani 1 1 d D . . . .
C224 C 0.1405(2) 0.53648(19) 0.29940(9) 0.0383(7) Uani 1 1 d . . . . .
C225 C 0.17099(16) 0.25460(14) 0.36821(7) 0.0210(5) Uani 1 1 d . . . . .
C226 C 0.12731(17) 0.22836(17) 0.39361(7) 0.0265(6) Uani 1 1 d . . . . .
H226 H 0.1372 0.2484 0.4157 0.032 Uiso 1 1 calc R . . . .
C227 C 0.06957(18) 0.17363(17) 0.38762(7) 0.0318(6) Uani 1 1 d D . . . .
C228 C 0.05263(18) 0.14327(17) 0.35579(8) 0.0309(6) Uani 1 1 d . . . . .
H228 H 0.0144 0.1051 0.3518 0.037 Uiso 1 1 calc R . . . .
C229 C 0.09325(18) 0.17027(15) 0.33003(7) 0.0253(6) Uani 1 1 d . . . . .
C230 C 0.15059(16) 0.22489(14) 0.33592(7) 0.0216(5) Uani 1 1 d . . . . .
H230 H 0.1768 0.2426 0.3175 0.026 Uiso 1 1 calc R . . . .
C231 C 0.0268(2) 0.1471(2) 0.41607(9) 0.0642(14) Uani 1 1 d D . . . .
C232 C 0.0785(2) 0.13635(19) 0.29563(9) 0.0406(8) Uani 1 1 d . . . . .
B200 B 0.23836(18) 0.31868(16) 0.37548(7) 0.0195(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2612(7) . ?
Rh1 P3 2.2613(7) . ?
Rh1 O4 2.154(2) . ?
Rh1 N20 1.999(2) . ?
P2 O26 1.678(2) . ?
P2 C28 1.858(3) . ?
P2 C32 1.854(3) . ?
P3 O27 1.677(2) . ?
P3 C36 1.852(3) . ?
P3 C40 1.858(4) . ?
O26 C21 1.345(3) . ?
O27 C25 1.347(3) . ?
N20 C21 1.353(3) . ?
N20 C25 1.356(3) . ?
C21 C22 1.379(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.378(4) . ?
C28 C29 1.525(5) . ?
C28 C30 1.516(4) . ?
C28 C31 1.529(5) . ?
C32 C33 1.537(5) . ?
C32 C34 1.529(5) . ?
C32 C35 1.529(4) . ?
C36 C37 1.534(6) . ?
C36 C38 1.538(5) . ?
C36 C39 1.536(5) . ?
C40 C41 1.537(6) . ?
C40 C42 1.530(5) . ?
C40 C43 1.536(5) . ?
F1 C207 1.343(4) . ?
F2 C207 1.311(4) . ?
F3 C207 1.330(4) . ?
F4 C208 1.288(4) . ?
F4A C208 1.282(5) . ?
F5 C208 1.329(4) . ?
F5A C208 1.319(6) . ?
F6 C208 1.335(4) . ?
F6A C208 1.325(5) . ?
F7 C215 1.320(4) . ?
F7A C215 1.291(5) . ?
F8 C215 1.343(4) . ?
F8A C215 1.353(5) . ?
F9 C215 1.294(4) . ?
F9A C215 1.299(5) . ?
F10 C216 1.323(4) . ?
F11 C216 1.337(4) . ?
F12 C216 1.335(4) . ?
F13 C223 1.318(4) . ?
F13A C223 1.309(6) . ?
F14 C223 1.309(4) . ?
F14A C223 1.314(6) . ?
F15 C223 1.311(4) . ?
F15A C223 1.313(6) . ?
F16 C224 1.329(4) . ?
F17 C224 1.324(4) . ?
F18 C224 1.316(4) . ?
F19 C231 1.324(5) . ?
F19A C231 1.284(5) . ?
F20 C231 1.426(5) . ?
F20A C231 1.435(6) . ?
F21 C231 1.295(5) . ?
F21A C231 1.331(5) . ?
F22 C232 1.318(4) . ?
F23 C232 1.327(4) . ?
F24 C232 1.314(5) . ?
C201 C202 1.400(4) . ?
C201 C206 1.394(4) . ?
C201 B200 1.640(4) . ?
C202 C203 1.386(4) . ?
C203 C204 1.383(4) . ?
C203 C207 1.494(4) . ?
C204 C205 1.384(4) . ?
C205 C206 1.387(4) . ?
C205 C208 1.501(4) . ?
C209 C210 1.404(4) . ?
C209 C214 1.397(4) . ?
C209 B200 1.642(4) . ?
C210 C211 1.389(4) . ?
C211 C212 1.387(4) . ?
C211 C215 1.493(4) . ?
C212 C213 1.377(4) . ?
C213 C214 1.392(4) . ?
C213 C216 1.493(4) . ?
C217 C218 1.403(4) . ?
C217 C222 1.398(4) . ?
C217 B200 1.639(4) . ?
C218 C219 1.391(4) . ?
C219 C220 1.382(5) . ?
C219 C223 1.499(4) . ?
C220 C221 1.380(4) . ?
C221 C222 1.395(4) . ?
C221 C224 1.497(4) . ?
C225 C226 1.394(4) . ?
C225 C230 1.401(4) . ?
C225 B200 1.633(4) . ?
C226 C227 1.396(4) . ?
C227 C228 1.382(4) . ?
C227 C231 1.483(5) . ?
C228 C229 1.380(4) . ?
C229 C230 1.390(4) . ?
C229 C232 1.496(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 162.72(3) . . ?
O4 Rh1 P2 99.39(6) . . ?
O4 Rh1 P3 97.82(6) . . ?
N20 Rh1 P2 81.49(6) . . ?
N20 Rh1 P3 81.35(7) . . ?
N20 Rh1 O4 177.88(10) . . ?
O26 P2 Rh1 100.98(7) . . ?
O26 P2 C28 99.87(12) . . ?
O26 P2 C32 99.67(12) . . ?
C28 P2 Rh1 119.09(9) . . ?
C32 P2 Rh1 117.29(10) . . ?
C32 P2 C28 114.43(13) . . ?
O27 P3 Rh1 101.31(7) . . ?
O27 P3 C36 99.05(14) . . ?
O27 P3 C40 100.94(14) . . ?
C36 P3 Rh1 118.58(12) . . ?
C36 P3 C40 114.62(17) . . ?
C40 P3 Rh1 117.16(11) . . ?
C21 O26 P2 118.34(17) . . ?
C25 O27 P3 118.13(18) . . ?
C21 N20 Rh1 121.22(18) . . ?
C21 N20 C25 117.4(2) . . ?
C25 N20 Rh1 121.41(18) . . ?
O26 C21 N20 117.8(2) . . ?
O26 C21 C22 119.3(2) . . ?
N20 C21 C22 122.9(3) . . ?
C23 C22 C21 118.3(3) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C24 C23 118.1(3) . . ?
O27 C25 N20 117.8(2) . . ?
O27 C25 C24 119.2(3) . . ?
N20 C25 C24 123.0(3) . . ?
C29 C28 P2 105.3(2) . . ?
C29 C28 C31 108.0(3) . . ?
C30 C28 P2 115.5(2) . . ?
C30 C28 C29 109.6(3) . . ?
C30 C28 C31 110.4(3) . . ?
C31 C28 P2 107.7(2) . . ?
C33 C32 P2 105.2(2) . . ?
C34 C32 P2 108.2(2) . . ?
C34 C32 C33 109.4(3) . . ?
C35 C32 P2 115.4(2) . . ?
C35 C32 C33 107.9(3) . . ?
C35 C32 C34 110.5(3) . . ?
C37 C36 P3 104.7(2) . . ?
C37 C36 C38 109.5(3) . . ?
C37 C36 C39 108.0(3) . . ?
C38 C36 P3 108.1(3) . . ?
C39 C36 P3 114.7(3) . . ?
C39 C36 C38 111.6(3) . . ?
C41 C40 P3 106.1(2) . . ?
C42 C40 P3 116.7(3) . . ?
C42 C40 C41 109.0(3) . . ?
C42 C40 C43 109.7(3) . . ?
C43 C40 P3 106.7(2) . . ?
C43 C40 C41 108.4(3) . . ?
C202 C201 B200 121.2(2) . . ?
C206 C201 C202 115.7(2) . . ?
C206 C201 B200 122.8(2) . . ?
C203 C202 C201 122.2(3) . . ?
C202 C203 C207 120.1(3) . . ?
C204 C203 C202 120.8(3) . . ?
C204 C203 C207 119.1(3) . . ?
C203 C204 C205 118.0(3) . . ?
C204 C205 C206 120.9(3) . . ?
C204 C205 C208 119.5(3) . . ?
C206 C205 C208 119.5(3) . . ?
C205 C206 C201 122.2(3) . . ?
F1 C207 C203 111.7(3) . . ?
F2 C207 F1 105.6(3) . . ?
F2 C207 F3 108.1(3) . . ?
F2 C207 C203 112.9(3) . . ?
F3 C207 F1 104.9(3) . . ?
F3 C207 C203 113.1(3) . . ?
F4 C208 F5 107.7(4) . . ?
F4 C208 F6 106.9(4) . . ?
F4 C208 C205 115.1(3) . . ?
F4A C208 F5A 107.7(5) . . ?
F4A C208 F6A 106.6(5) . . ?
F4A C208 C205 114.9(4) . . ?
F5 C208 F6 101.9(3) . . ?
F5 C208 C205 112.0(3) . . ?
F5A C208 F6A 103.9(5) . . ?
F5A C208 C205 111.8(4) . . ?
F6 C208 C205 112.1(3) . . ?
F6A C208 C205 111.2(4) . . ?
C210 C209 B200 121.9(2) . . ?
C214 C209 C210 115.2(2) . . ?
C214 C209 B200 122.7(2) . . ?
C211 C210 C209 122.4(2) . . ?
C210 C211 C215 119.4(2) . . ?
C212 C211 C210 120.8(2) . . ?
C212 C211 C215 119.8(2) . . ?
C213 C212 C211 117.9(2) . . ?
C212 C213 C214 121.1(3) . . ?
C212 C213 C216 120.6(3) . . ?
C214 C213 C216 118.3(3) . . ?
C213 C214 C209 122.4(2) . . ?
F7 C215 F8 103.1(3) . . ?
F7 C215 C211 112.6(3) . . ?
F7A C215 F8A 104.6(5) . . ?
F7A C215 F9A 109.2(5) . . ?
F7A C215 C211 114.5(4) . . ?
F8 C215 C211 111.4(3) . . ?
F8A C215 C211 109.7(4) . . ?
F9 C215 F7 108.3(4) . . ?
F9 C215 F8 105.8(4) . . ?
F9 C215 C211 114.9(3) . . ?
F9A C215 F8A 103.4(4) . . ?
F9A C215 C211 114.5(4) . . ?
F10 C216 F11 107.1(3) . . ?
F10 C216 F12 106.6(3) . . ?
F10 C216 C213 113.5(3) . . ?
F11 C216 C213 111.8(3) . . ?
F12 C216 F11 104.7(3) . . ?
F12 C216 C213 112.5(3) . . ?
C218 C217 B200 121.6(2) . . ?
C222 C217 C218 115.9(3) . . ?
C222 C217 B200 122.5(2) . . ?
C219 C218 C217 121.8(3) . . ?
C218 C219 C223 119.1(3) . . ?
C220 C219 C218 121.2(3) . . ?
C220 C219 C223 119.6(3) . . ?
C221 C220 C219 118.0(3) . . ?
C220 C221 C222 120.9(3) . . ?
C220 C221 C224 120.2(3) . . ?
C222 C221 C224 118.9(3) . . ?
C221 C222 C217 122.1(3) . . ?
F13 C223 C219 113.3(3) . . ?
F13A C223 F14A 105.5(5) . . ?
F13A C223 F15A 105.5(5) . . ?
F13A C223 C219 114.1(4) . . ?
F14 C223 F13 106.4(4) . . ?
F14 C223 F15 106.2(4) . . ?
F14 C223 C219 112.8(3) . . ?
F14A C223 C219 112.5(4) . . ?
F15 C223 F13 105.1(4) . . ?
F15 C223 C219 112.6(3) . . ?
F15A C223 F14A 105.5(5) . . ?
F15A C223 C219 113.0(4) . . ?
F16 C224 C221 112.5(3) . . ?
F17 C224 F16 105.0(3) . . ?
F17 C224 C221 112.6(3) . . ?
F18 C224 F16 106.3(3) . . ?
F18 C224 F17 107.2(3) . . ?
F18 C224 C221 112.7(3) . . ?
C226 C225 C230 115.6(2) . . ?
C226 C225 B200 121.8(2) . . ?
C230 C225 B200 122.5(2) . . ?
C225 C226 C227 122.2(3) . . ?
C226 C227 C231 119.2(3) . . ?
C228 C227 C226 121.0(3) . . ?
C228 C227 C231 119.8(3) . . ?
C229 C228 C227 117.7(3) . . ?
C228 C229 C230 121.4(3) . . ?
C228 C229 C232 118.8(3) . . ?
C230 C229 C232 119.7(3) . . ?
C229 C230 C225 122.0(2) . . ?
F19 C231 F20 103.2(4) . . ?
F19 C231 C227 114.6(4) . . ?
F19A C231 F20A 103.3(4) . . ?
F19A C231 F21A 111.5(5) . . ?
F19A C231 C227 118.3(4) . . ?
F20 C231 C227 106.5(3) . . ?
F20A C231 C227 106.1(4) . . ?
F21 C231 F19 111.2(5) . . ?
F21 C231 F20 103.9(4) . . ?
F21 C231 C227 115.9(4) . . ?
F21A C231 F20A 101.0(5) . . ?
F21A C231 C227 114.2(4) . . ?
F22 C232 F23 105.8(3) . . ?
F22 C232 C229 113.3(3) . . ?
F23 C232 C229 112.4(3) . . ?
F24 C232 F22 108.8(4) . . ?
F24 C232 F23 104.5(3) . . ?
F24 C232 C229 111.5(3) . . ?
C201 B200 C209 104.1(2) . . ?
C217 B200 C201 111.3(2) . . ?
C217 B200 C209 111.5(2) . . ?
C225 B200 C201 112.0(2) . . ?
C225 B200 C209 112.4(2) . . ?
C225 B200 C217 105.8(2) . . ?

_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 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_0441abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886658'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [(RhPONOPtBu)2COD][BArF4]2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0441abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note 
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0441abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        37% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C50 H90 N2 O4 P4 Rh2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C114 H114 B2 F48 N2 O4 P4 Rh2'
_chemical_formula_weight         2839.39
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7153(3)
_cell_length_b                   14.7461(3)
_cell_length_c                   16.7356(3)
_cell_angle_alpha                106.4751(19)
_cell_angle_beta                 91.7319(17)
_cell_angle_gamma                114.793(2)
_cell_volume                     3114.69(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.3540
_cell_measurement_theta_min      3.0570
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.514
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-hexane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -99.00   9.00   1.00    4.00    --  -23.31 -77.00 150.00  108
  2  ω   -110.00 -55.00   1.00    4.00    --  -23.31 178.00-120.00   55
  3  ω     -8.00 101.00   1.00    4.00    --   24.41  77.00  90.00  109
  4  ω    -50.00  49.00   1.00    4.00    --   24.41 -37.00 -60.00   99
  5  ω     35.00 113.00   1.00    4.00    --   24.41 178.00 150.00   78
  6  ω    -52.00  57.00   1.00    4.00    --   24.41 -77.00-120.00  109
  7  ω   -112.00 -57.00   1.00    4.00    --  -23.31-178.00  30.00   55
  8  ω      0.00  69.00   1.00    4.00    --   24.41  37.00 -60.00   69
  9  ω     -4.00  98.00   1.00    4.00    --   24.41  57.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104251000
_diffrn_orient_matrix_UB_12      0.0292139000
_diffrn_orient_matrix_UB_13      -0.0229953000
_diffrn_orient_matrix_UB_21      0.0469571000
_diffrn_orient_matrix_UB_22      0.0111233000
_diffrn_orient_matrix_UB_23      -0.0147103000
_diffrn_orient_matrix_UB_31      -0.0243044000
_diffrn_orient_matrix_UB_32      -0.0465312000
_diffrn_orient_matrix_UB_33      -0.0355992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11940
_reflns_number_total             13725
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13725
_refine_ls_number_restraints     822
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.269
_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)+(0.0366P)²+3.7169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0972
_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. Restrained distances
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C224-F16 \\sim C224-F17 \\sim C224-F18 \\sim C224-F16A \\sim C224-F17A \\sim
C224-F18A
 with sigma of 0.01
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F18A-F16A
 with sigma of 0.01
 C221-F16 \\sim C221-F17 \\sim C221-F18 \\sim C221-F16A \\sim C221-F17A \\sim
C221-F18A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F4A \\sim F5
\\sim F5A \\sim F6 \\sim F6A \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F13A \\sim F14 \\sim
F14A \\sim F15 \\sim F15A \\sim F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18
\\sim F18A \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim
F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim F24A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq,
Uanis(F13) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(5)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(5)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(6)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(6)
 Fixed Sof: F19(0.5) F19A(0.5) F20(0.5) F20A(0.5) F21(0.5) F21A(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
5.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.14739(2) 0.36207(2) 0.42647(2) 0.02282(6) Uani 1 1 d . . . . .
P2 P 0.22484(4) 0.33766(4) 0.53392(3) 0.02055(11) Uani 1 1 d . . . . .
P3 P 0.10478(5) 0.35535(5) 0.28661(4) 0.02856(13) Uani 1 1 d . . . . .
O26 O 0.27216(14) 0.25822(14) 0.47989(10) 0.0317(4) Uani 1 1 d . . . . .
O27 O 0.20150(14) 0.33702(15) 0.24638(11) 0.0361(4) Uani 1 1 d . . . . .
N20 N 0.23523(15) 0.29655(16) 0.36265(12) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.10621(17) 0.47037(19) 0.52042(15) 0.0263(5) Uani 1 1 d . . . . .
H4 H 0.1275 0.4750 0.5793 0.032 Uiso 1 1 calc R . . . .
C5 C 0.01859(17) 0.37791(18) 0.48009(15) 0.0259(5) Uani 1 1 d . . . . .
H5 H -0.0053 0.3343 0.5182 0.031 Uiso 1 1 calc R . . . .
C6 C -0.07038(17) 0.37213(18) 0.42787(15) 0.0278(5) Uani 1 1 d . . . . .
H6A H -0.1165 0.2974 0.3956 0.033 Uiso 1 1 calc R . . . .
H6B H -0.0455 0.4102 0.3869 0.033 Uiso 1 1 calc R . . . .
C7 C 0.12997(17) 0.57791(18) 0.51444(15) 0.0273(5) Uani 1 1 d . . . . .
H7A H 0.1109 0.5713 0.4551 0.033 Uiso 1 1 calc R . . . .
H7B H 0.2038 0.6244 0.5322 0.033 Uiso 1 1 calc R . . . .
C21 C 0.28033(18) 0.25156(19) 0.39893(15) 0.0291(5) Uani 1 1 d . . . . .
C22 C 0.3325(2) 0.1993(2) 0.35709(17) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.3629 0.1682 0.3846 0.046 Uiso 1 1 calc R . . . .
C23 C 0.3391(2) 0.1936(2) 0.27436(18) 0.0442(7) Uani 1 1 d . . . . .
H23 H 0.3736 0.1569 0.2436 0.053 Uiso 1 1 calc R . . . .
C24 C 0.2963(2) 0.2405(2) 0.23538(17) 0.0397(6) Uani 1 1 d . . . . .
H24 H 0.3018 0.2381 0.1785 0.048 Uiso 1 1 calc R . . . .
C25 C 0.24523(19) 0.2909(2) 0.28173(15) 0.0315(5) Uani 1 1 d . . . . .
C28 C 0.34539(18) 0.45054(18) 0.59857(16) 0.0301(5) Uani 1 1 d . . . . .
C29 C 0.3845(2) 0.5243(2) 0.5455(2) 0.0555(9) Uani 1 1 d . . . . .
H29A H 0.3935 0.4853 0.4907 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.4497 0.5841 0.5754 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.3352 0.5505 0.5365 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.42754(19) 0.4169(2) 0.61723(17) 0.0361(6) Uani 1 1 d . . . . .
H30A H 0.4053 0.3728 0.6536 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.4912 0.4799 0.6459 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.4384 0.3766 0.5640 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.3267(3) 0.5099(3) 0.6823(2) 0.0559(9) Uani 1 1 d . . . . .
H31A H 0.2745 0.5317 0.6711 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.3899 0.5726 0.7125 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.3037 0.4636 0.7169 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.15285(19) 0.2521(2) 0.59531(18) 0.0352(6) Uani 1 1 d . . . . .
C33 C 0.0748(2) 0.1507(2) 0.5288(2) 0.0596(10) Uani 1 1 d . . . . .
H33A H 0.0349 0.1682 0.4930 0.089 Uiso 1 1 calc GR . . . .
H33B H 0.0294 0.1039 0.5569 0.089 Uiso 1 1 calc GR . . . .
H33C H 0.1099 0.1150 0.4937 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.0969(3) 0.3032(3) 0.6539(2) 0.0579(9) Uani 1 1 d . . . . .
H34A H 0.1466 0.3680 0.6971 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.0541 0.2538 0.6813 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.0543 0.3204 0.6206 0.087 Uiso 1 1 calc GR . . . .
C35 C 0.2201(2) 0.2256(2) 0.64707(19) 0.0426(7) Uani 1 1 d . . . . .
H35A H 0.2600 0.1985 0.6104 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.1773 0.1718 0.6709 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.2661 0.2895 0.6930 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.1269(2) 0.4699(2) 0.24916(18) 0.0413(6) Uani 1 1 d . . . . .
C37 C 0.2310(2) 0.5572(2) 0.2993(2) 0.0521(8) Uani 1 1 d . . . . .
H37A H 0.2302 0.5705 0.3600 0.078 Uiso 1 1 calc GR . . . .
H37B H 0.2455 0.6222 0.2862 0.078 Uiso 1 1 calc GR . . . .
H37C H 0.2837 0.5347 0.2836 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.0460(3) 0.5095(3) 0.2685(2) 0.0497(7) Uani 1 1 d . . . . .
H38A H -0.0213 0.4521 0.2407 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.0599 0.5688 0.2473 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.0479 0.5330 0.3297 0.074 Uiso 1 1 calc GR . . . .
C39 C 0.1309(3) 0.4447(3) 0.1541(2) 0.0605(9) Uani 1 1 d . . . . .
H39A H 0.1807 0.4172 0.1407 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.1508 0.5093 0.1391 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.0637 0.3917 0.1217 0.091 Uiso 1 1 calc GR . . . .
C40 C -0.0022(2) 0.2278(2) 0.21679(17) 0.0411(6) Uani 1 1 d . . . . .
C41 C -0.0237(3) 0.1486(2) 0.2657(2) 0.0582(9) Uani 1 1 d . . . . .
H41A H 0.0370 0.1386 0.2751 0.087 Uiso 1 1 calc GR . . . .
H41B H -0.0803 0.0807 0.2327 0.087 Uiso 1 1 calc GR . . . .
H41C H -0.0414 0.1762 0.3203 0.087 Uiso 1 1 calc GR . . . .
C42 C 0.0241(3) 0.1819(3) 0.1314(2) 0.0614(9) Uani 1 1 d . . . . .
H42A H 0.0407 0.2324 0.1003 0.092 Uiso 1 1 calc GR . . . .
H42B H -0.0342 0.1155 0.0984 0.092 Uiso 1 1 calc GR . . . .
H42C H 0.0828 0.1686 0.1410 0.092 Uiso 1 1 calc GR . . . .
C43 C -0.0982(2) 0.2402(3) 0.2008(2) 0.0614(9) Uani 1 1 d . . . . .
H43A H -0.1105 0.2783 0.2543 0.092 Uiso 1 1 calc GR . . . .
H43B H -0.1562 0.1702 0.1764 0.092 Uiso 1 1 calc GR . . . .
H43C H -0.0897 0.2801 0.1613 0.092 Uiso 1 1 calc GR . . . .
F1 F 0.4921(4) 0.3807(2) 0.0561(4) 0.0679(14) Uani 0.703(12) 1 d D U P A 1
F1A F 0.4362(9) 0.4407(6) 0.1916(4) 0.065(3) Uani 0.297(12) 1 d D U P A 2
F2 F 0.4785(5) 0.4223(3) 0.1853(3) 0.0833(19) Uani 0.703(12) 1 d D U P A 1
F2A F 0.3897(7) 0.4033(7) 0.0622(7) 0.074(4) Uani 0.297(12) 1 d D U P A 2
F3 F 0.3732(2) 0.4172(3) 0.0926(4) 0.0617(13) Uani 0.703(12) 1 d D U P A 1
F3A F 0.5188(7) 0.3888(6) 0.1049(11) 0.077(3) Uani 0.297(12) 1 d D U P A 2
F4 F 0.8512(2) 0.6905(3) 0.1467(3) 0.0748(13) Uani 0.644(6) 1 d D U P B 1
F4A F 0.8136(4) 0.7857(6) 0.0486(5) 0.076(2) Uani 0.356(6) 1 d D U P B 2
F5 F 0.8613(3) 0.8358(3) 0.1492(4) 0.0867(18) Uani 0.644(6) 1 d D U P B 1
F5A F 0.8265(6) 0.6597(5) 0.0700(7) 0.104(3) Uani 0.356(6) 1 d D U P B 2
F6 F 0.8137(3) 0.7089(6) 0.0329(2) 0.112(2) Uani 0.644(6) 1 d D U P B 1
F6A F 0.8715(5) 0.8045(7) 0.1702(4) 0.091(3) Uani 0.356(6) 1 d D U P B 2
F7 F 0.44439(17) 0.72858(16) 0.49815(14) 0.0690(6) Uani 1 1 d . U . . .
F8 F 0.47467(15) 0.88199(16) 0.57809(10) 0.0607(5) Uani 1 1 d . U . . .
F9 F 0.35350(12) 0.80096(16) 0.47328(11) 0.0530(4) Uani 1 1 d . U . . .
F10 F 0.8273(3) 1.0352(4) 0.5231(3) 0.0467(13) Uani 0.579(15) 1 d D U P C 1
F10A F 0.8087(5) 1.1524(4) 0.4535(8) 0.069(2) Uani 0.421(15) 1 d D U P C 2
F11 F 0.8059(4) 1.1565(3) 0.4963(7) 0.076(2) Uani 0.579(15) 1 d D U P C 1
F11A F 0.8538(4) 1.0317(6) 0.4129(6) 0.048(2) Uani 0.421(15) 1 d D U P C 2
F12 F 0.8535(4) 1.0606(8) 0.4055(4) 0.074(2) Uani 0.579(15) 1 d D U P C 1
F12A F 0.8217(6) 1.0725(10) 0.5373(4) 0.090(3) Uani 0.421(15) 1 d D U P C 2
F13 F 0.1131(3) 0.5163(3) -0.02644(18) 0.0932(16) Uani 0.764(5) 1 d D U P D 1
F13A F 0.2351(8) 0.6261(8) -0.0875(4) 0.090(4) Uani 0.236(5) 1 d D U P D 2
F14 F 0.1543(3) 0.6418(3) -0.07568(17) 0.0810(13) Uani 0.764(5) 1 d D U P D 1
F14A F 0.1900(8) 0.5098(5) -0.0290(5) 0.062(3) Uani 0.236(5) 1 d D U P D 2
F15 F 0.2507(2) 0.5720(3) -0.07393(16) 0.0633(10) Uani 0.764(5) 1 d D U P D 1
F15A F 0.0949(5) 0.5789(8) -0.0451(6) 0.072(3) Uani 0.236(5) 1 d D U P D 2
F16 F 0.0885(3) 0.8246(6) 0.2041(3) 0.100(2) Uani 0.634(9) 1 d D U P E 1
F16A F 0.2390(6) 0.9333(6) 0.3045(4) 0.062(2) Uani 0.366(9) 1 d D U P E 2
F17 F 0.1548(5) 0.8025(4) 0.3034(3) 0.0866(16) Uani 0.634(9) 1 d D U P E 1
F17A F 0.1440(9) 0.8986(9) 0.1951(4) 0.090(3) Uani 0.366(9) 1 d D U P E 2
F18 F 0.2289(4) 0.9469(3) 0.2808(4) 0.086(2) Uani 0.634(9) 1 d D U P E 1
F18A F 0.1040(7) 0.7905(6) 0.2630(7) 0.105(4) Uani 0.366(9) 1 d D U P E 2
F19 F 0.6256(5) 1.0160(5) -0.0898(4) 0.0587(18) Uani 0.5 1 d D U P F 1
F19A F 0.7433(4) 0.9685(5) -0.0420(4) 0.0731(18) Uani 0.5 1 d D U P F 2
F20 F 0.6275(6) 0.8750(4) -0.0850(4) 0.094(3) Uani 0.5 1 d D U P F 1
F20A F 0.6580(6) 1.0395(5) -0.0802(4) 0.071(2) Uani 0.5 1 d D U P F 2
F21 F 0.7588(3) 1.0219(6) -0.0340(4) 0.090(2) Uani 0.5 1 d D U P F 1
F21A F 0.5888(4) 0.8764(4) -0.0941(3) 0.0522(13) Uani 0.5 1 d D U P F 2
F22 F 0.6637(7) 1.2879(3) 0.1842(3) 0.100(2) Uani 0.652(10) 1 d D U P G 1
F22A F 0.5786(8) 1.2223(9) 0.2819(6) 0.064(3) Uani 0.348(10) 1 d D U P G 2
F23 F 0.5542(3) 1.2180(5) 0.2552(4) 0.0605(14) Uani 0.652(10) 1 d D U P G 1
F23A F 0.7232(4) 1.2878(6) 0.2490(8) 0.080(3) Uani 0.348(10) 1 d D U P G 2
F24 F 0.7053(4) 1.2586(4) 0.2915(3) 0.0723(16) Uani 0.652(10) 1 d D U P G 1
F24A F 0.5946(10) 1.2583(7) 0.1710(4) 0.081(3) Uani 0.348(10) 1 d D U P G 2
C201 C 0.55682(17) 0.74088(18) 0.16328(14) 0.0258(5) Uani 1 1 d . . . . .
C202 C 0.49872(19) 0.63410(19) 0.15284(14) 0.0285(5) Uani 1 1 d . . . . .
H202 H 0.4308 0.6108 0.1630 0.034 Uiso 1 1 calc R . . . .
C203 C 0.5370(2) 0.56047(19) 0.12800(14) 0.0318(5) Uani 1 1 d D . . . .
C204 C 0.6358(2) 0.5913(2) 0.11330(16) 0.0373(6) Uani 1 1 d . . . . .
H204 H 0.6620 0.5412 0.0959 0.045 Uiso 1 1 calc R . . . .
C205 C 0.6956(2) 0.6972(2) 0.12460(16) 0.0361(6) Uani 1 1 d D . . . .
C206 C 0.65704(19) 0.7700(2) 0.14898(15) 0.0301(5) Uani 1 1 d . . . . .
H206 H 0.6999 0.8421 0.1563 0.036 Uiso 1 1 calc R . . . .
C207 C 0.4710(2) 0.4475(2) 0.11788(15) 0.0421(6) Uani 1 1 d D . . . .
C208 C 0.8033(2) 0.7344(2) 0.1086(2) 0.0577(9) Uani 1 1 d D . . . .
C209 C 0.54935(17) 0.87199(17) 0.30067(14) 0.0246(4) Uani 1 1 d . . . . .
C210 C 0.48649(18) 0.83166(18) 0.35588(15) 0.0266(5) Uani 1 1 d . . . . .
H210 H 0.4189 0.7785 0.3332 0.032 Uiso 1 1 calc R . . . .
C211 C 0.51963(18) 0.86666(18) 0.44255(15) 0.0259(5) Uani 1 1 d . . . . .
C212 C 0.61801(18) 0.94194(18) 0.47837(14) 0.0273(5) Uani 1 1 d . . . . .
H212 H 0.6404 0.9667 0.5377 0.033 Uiso 1 1 calc R . . . .
C213 C 0.68286(17) 0.98006(18) 0.42474(14) 0.0272(5) Uani 1 1 d D . . . .
C214 C 0.64900(17) 0.94666(18) 0.33864(15) 0.0268(5) Uani 1 1 d . . . . .
H214 H 0.6952 0.9756 0.3039 0.032 Uiso 1 1 calc R . . . .
C215 C 0.4486(2) 0.8199(2) 0.49775(16) 0.0333(5) Uani 1 1 d . . . . .
C216 C 0.7912(2) 1.0582(2) 0.46035(15) 0.0394(6) Uani 1 1 d D . . . .
C217 C 0.39324(18) 0.78464(18) 0.16740(14) 0.0262(5) Uani 1 1 d . . . . .
C218 C 0.34255(18) 0.71000(18) 0.08764(15) 0.0280(5) Uani 1 1 d . . . . .
H218 H 0.3783 0.6785 0.0527 0.034 Uiso 1 1 calc R . . . .
C219 C 0.24155(18) 0.68071(19) 0.05815(15) 0.0307(5) Uani 1 1 d D . . . .
C220 C 0.18644(19) 0.7246(2) 0.10697(17) 0.0356(6) Uani 1 1 d . . . . .
H220 H 0.1171 0.7037 0.0872 0.043 Uiso 1 1 calc R . . . .
C221 C 0.23536(19) 0.7995(2) 0.18514(16) 0.0350(6) Uani 1 1 d D . . . .
C222 C 0.33635(19) 0.8289(2) 0.21426(16) 0.0312(5) Uani 1 1 d . . . . .
H222 H 0.3679 0.8812 0.2681 0.037 Uiso 1 1 calc R . . . .
C223 C 0.19006(19) 0.6013(2) -0.02727(17) 0.0409(6) Uani 1 1 d D . . . .
C224 C 0.1791(2) 0.8486(3) 0.2393(2) 0.0574(9) Uani 1 1 d D . . . .
C225 C 0.56634(17) 0.92724(18) 0.15936(14) 0.0247(4) Uani 1 1 d . . . . .
C226 C 0.58980(18) 0.91205(19) 0.07789(14) 0.0278(5) Uani 1 1 d . . . . .
H226 H 0.5803 0.8437 0.0447 0.033 Uiso 1 1 calc R . . . .
C227 C 0.62655(18) 0.99345(19) 0.04376(15) 0.0303(5) Uani 1 1 d D . . . .
C228 C 0.64043(18) 1.0941(2) 0.08894(16) 0.0311(5) Uani 1 1 d . . . . .
H228 H 0.6655 1.1499 0.0655 0.037 Uiso 1 1 calc R . . . .
C229 C 0.61651(18) 1.11058(18) 0.16940(15) 0.0290(5) Uani 1 1 d . . . . .
C230 C 0.58100(17) 1.02970(19) 0.20406(15) 0.0280(5) Uani 1 1 d . . . . .
H230 H 0.5661 1.0441 0.2598 0.034 Uiso 1 1 calc R . . . .
C231 C 0.6570(2) 0.9739(2) -0.04147(17) 0.0453(7) Uani 1 1 d D . . . .
C232 C 0.6322(2) 1.2185(2) 0.22128(17) 0.0417(6) Uani 1 1 d D . . . .
B200 B 0.5155(2) 0.8298(2) 0.19784(16) 0.0253(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2911(6) . ?
Rh1 P3 2.3684(6) . ?
Rh1 N20 2.0715(19) . ?
Rh1 C4 2.199(2) . ?
Rh1 C5 2.192(2) . ?
P2 O26 1.6722(16) . ?
P2 C28 1.864(2) . ?
P2 C32 1.857(3) . ?
P3 O27 1.6821(18) . ?
P3 C36 1.872(3) . ?
P3 C40 1.882(3) . ?
O26 C21 1.343(3) . ?
O27 C25 1.341(3) . ?
N20 C21 1.350(3) . ?
N20 C25 1.349(3) . ?
C4 C5 1.389(3) . ?
C4 C7 1.508(3) . ?
C5 C6 1.510(3) . ?
C6 C7 1.560(3) 2_566 ?
C7 C6 1.560(3) 2_566 ?
C21 C22 1.377(3) . ?
C22 C23 1.372(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.377(3) . ?
C28 C29 1.535(4) . ?
C28 C30 1.541(3) . ?
C28 C31 1.528(4) . ?
C32 C33 1.528(4) . ?
C32 C34 1.535(4) . ?
C32 C35 1.533(3) . ?
C36 C37 1.538(4) . ?
C36 C38 1.537(4) . ?
C36 C39 1.537(4) . ?
C40 C41 1.543(4) . ?
C40 C42 1.534(4) . ?
C40 C43 1.524(4) . ?
F1 C207 1.355(4) . ?
F1A C207 1.364(5) . ?
F2 C207 1.299(4) . ?
F2A C207 1.287(5) . ?
F3 C207 1.328(4) . ?
F3A C207 1.306(5) . ?
F4 C208 1.383(4) . ?
F4A C208 1.396(5) . ?
F5 C208 1.320(4) . ?
F5A C208 1.293(5) . ?
F6 C208 1.250(4) . ?
F6A C208 1.265(5) . ?
F7 C215 1.325(3) . ?
F8 C215 1.330(3) . ?
F9 C215 1.332(3) . ?
F10 C216 1.348(4) . ?
F10A C216 1.342(5) . ?
F11 C216 1.320(4) . ?
F11A C216 1.343(5) . ?
F12 C216 1.314(4) . ?
F12A C216 1.279(5) . ?
F13 C223 1.294(3) . ?
F13A C223 1.279(5) . ?
F14 C223 1.342(3) . ?
F14A C223 1.340(5) . ?
F15 C223 1.329(3) . ?
F15A C223 1.299(5) . ?
F16 C224 1.300(4) . ?
F16A C224 1.331(5) . ?
F17 C224 1.405(4) . ?
F17A C224 1.401(5) . ?
F18 C224 1.276(4) . ?
F18A C224 1.240(5) . ?
F19 C231 1.324(5) . ?
F19A C231 1.306(5) . ?
F20 C231 1.302(5) . ?
F20A C231 1.304(5) . ?
F21 C231 1.345(5) . ?
F21A C231 1.367(4) . ?
F22 C232 1.277(4) . ?
F22A C232 1.306(6) . ?
F23 C232 1.293(4) . ?
F23A C232 1.265(5) . ?
F24 C232 1.372(4) . ?
F24A C232 1.373(5) . ?
C201 C202 1.395(3) . ?
C201 C206 1.402(3) . ?
C201 B200 1.639(3) . ?
C202 C203 1.393(3) . ?
C203 C204 1.383(4) . ?
C203 C207 1.490(4) . ?
C204 C205 1.385(4) . ?
C205 C206 1.385(3) . ?
C205 C208 1.505(4) . ?
C209 C210 1.402(3) . ?
C209 C214 1.400(3) . ?
C209 B200 1.636(3) . ?
C210 C211 1.389(3) . ?
C211 C212 1.382(3) . ?
C211 C215 1.495(3) . ?
C212 C213 1.386(3) . ?
C213 C214 1.384(3) . ?
C213 C216 1.495(3) . ?
C217 C218 1.403(3) . ?
C217 C222 1.396(3) . ?
C217 B200 1.639(3) . ?
C218 C219 1.391(3) . ?
C219 C220 1.387(4) . ?
C219 C223 1.493(4) . ?
C220 C221 1.381(4) . ?
C221 C222 1.389(3) . ?
C221 C224 1.485(4) . ?
C225 C226 1.396(3) . ?
C225 C230 1.402(3) . ?
C225 B200 1.640(3) . ?
C226 C227 1.387(3) . ?
C227 C228 1.385(3) . ?
C227 C231 1.494(3) . ?
C228 C229 1.382(3) . ?
C229 C230 1.386(3) . ?
C229 C232 1.495(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 157.38(2) . . ?
N20 Rh1 P2 78.97(5) . . ?
N20 Rh1 P3 78.42(6) . . ?
N20 Rh1 C4 160.12(8) . . ?
N20 Rh1 C5 161.55(8) . . ?
C4 Rh1 P2 89.64(6) . . ?
C4 Rh1 P3 112.26(6) . . ?
C5 Rh1 P2 101.29(6) . . ?
C5 Rh1 P3 99.86(6) . . ?
C5 Rh1 C4 36.87(8) . . ?
O26 P2 Rh1 101.33(6) . . ?
O26 P2 C28 99.15(10) . . ?
O26 P2 C32 96.91(11) . . ?
C28 P2 Rh1 117.45(8) . . ?
C32 P2 Rh1 122.84(8) . . ?
C32 P2 C28 112.20(12) . . ?
O27 P3 Rh1 98.49(6) . . ?
O27 P3 C36 94.28(11) . . ?
O27 P3 C40 97.84(11) . . ?
C36 P3 Rh1 127.01(10) . . ?
C36 P3 C40 113.03(13) . . ?
C40 P3 Rh1 115.71(9) . . ?
C21 O26 P2 118.40(15) . . ?
C25 O27 P3 118.70(15) . . ?
C21 N20 Rh1 121.04(16) . . ?
C25 N20 Rh1 122.04(16) . . ?
C25 N20 C21 116.8(2) . . ?
C5 C4 Rh1 71.32(13) . . ?
C5 C4 C7 125.6(2) . . ?
C7 C4 Rh1 119.88(16) . . ?
C4 C5 Rh1 71.81(13) . . ?
C4 C5 C6 124.4(2) . . ?
C6 C5 Rh1 122.99(16) . . ?
C5 C6 C7 110.78(19) . 2_566 ?
C4 C7 C6 110.24(19) . 2_566 ?
O26 C21 N20 117.2(2) . . ?
O26 C21 C22 119.3(2) . . ?
N20 C21 C22 123.4(2) . . ?
C23 C22 C21 117.9(2) . . ?
C22 C23 C24 120.7(2) . . ?
C25 C24 C23 117.7(2) . . ?
O27 C25 N20 116.6(2) . . ?
O27 C25 C24 119.9(2) . . ?
N20 C25 C24 123.5(2) . . ?
C29 C28 P2 105.69(18) . . ?
C29 C28 C30 108.4(2) . . ?
C30 C28 P2 113.18(17) . . ?
C31 C28 P2 111.20(19) . . ?
C31 C28 C29 109.4(3) . . ?
C31 C28 C30 108.8(2) . . ?
C33 C32 P2 104.8(2) . . ?
C33 C32 C34 109.0(3) . . ?
C33 C32 C35 109.4(2) . . ?
C34 C32 P2 110.87(19) . . ?
C35 C32 P2 112.85(18) . . ?
C35 C32 C34 109.7(2) . . ?
C37 C36 P3 104.78(19) . . ?
C38 C36 P3 112.1(2) . . ?
C38 C36 C37 109.1(3) . . ?
C38 C36 C39 108.8(2) . . ?
C39 C36 P3 112.7(2) . . ?
C39 C36 C37 109.1(3) . . ?
C41 C40 P3 105.90(19) . . ?
C42 C40 P3 113.5(2) . . ?
C42 C40 C41 108.2(3) . . ?
C43 C40 P3 111.6(2) . . ?
C43 C40 C41 108.7(3) . . ?
C43 C40 C42 108.8(3) . . ?
C202 C201 C206 115.8(2) . . ?
C202 C201 B200 122.9(2) . . ?
C206 C201 B200 121.1(2) . . ?
C203 C202 C201 122.2(2) . . ?
C202 C203 C207 119.6(2) . . ?
C204 C203 C202 120.7(2) . . ?
C204 C203 C207 119.7(2) . . ?
C203 C204 C205 118.2(2) . . ?
C204 C205 C206 120.9(2) . . ?
C204 C205 C208 120.2(2) . . ?
C206 C205 C208 118.9(2) . . ?
C205 C206 C201 122.2(2) . . ?
F1 C207 C203 112.3(3) . . ?
F1A C207 C203 109.2(4) . . ?
F2 C207 F1 105.6(3) . . ?
F2 C207 F3 107.7(3) . . ?
F2 C207 C203 114.2(3) . . ?
F2A C207 F1A 104.2(5) . . ?
F2A C207 F3A 109.9(5) . . ?
F2A C207 C203 114.6(4) . . ?
F3 C207 F1 102.7(3) . . ?
F3 C207 C203 113.4(3) . . ?
F3A C207 F1A 104.0(4) . . ?
F3A C207 C203 113.8(4) . . ?
F4 C208 C205 109.3(3) . . ?
F4A C208 C205 108.0(3) . . ?
F5 C208 F4 100.1(3) . . ?
F5 C208 C205 113.2(3) . . ?
F5A C208 F4A 100.6(4) . . ?
F5A C208 C205 114.7(4) . . ?
F6 C208 F4 104.8(4) . . ?
F6 C208 F5 111.9(4) . . ?
F6 C208 C205 115.9(3) . . ?
F6A C208 F4A 102.7(4) . . ?
F6A C208 F5A 112.4(5) . . ?
F6A C208 C205 116.3(4) . . ?
C210 C209 B200 124.1(2) . . ?
C214 C209 C210 115.2(2) . . ?
C214 C209 B200 120.5(2) . . ?
C211 C210 C209 122.3(2) . . ?
C210 C211 C215 119.5(2) . . ?
C212 C211 C210 121.1(2) . . ?
C212 C211 C215 119.4(2) . . ?
C211 C212 C213 117.7(2) . . ?
C212 C213 C216 119.5(2) . . ?
C214 C213 C212 121.0(2) . . ?
C214 C213 C216 119.5(2) . . ?
C213 C214 C209 122.6(2) . . ?
F7 C215 F8 106.2(2) . . ?
F7 C215 F9 106.2(2) . . ?
F7 C215 C211 112.1(2) . . ?
F8 C215 F9 106.0(2) . . ?
F8 C215 C211 113.0(2) . . ?
F9 C215 C211 112.7(2) . . ?
F10 C216 C213 110.5(3) . . ?
F10A C216 F11A 102.8(4) . . ?
F10A C216 C213 110.2(4) . . ?
F11 C216 F10 103.9(4) . . ?
F11 C216 C213 114.7(3) . . ?
F11A C216 C213 110.7(4) . . ?
F12 C216 F10 105.7(4) . . ?
F12 C216 F11 106.8(4) . . ?
F12 C216 C213 114.3(4) . . ?
F12A C216 F10A 108.0(4) . . ?
F12A C216 F11A 108.1(5) . . ?
F12A C216 C213 116.1(4) . . ?
C218 C217 B200 122.1(2) . . ?
C222 C217 C218 115.6(2) . . ?
C222 C217 B200 121.7(2) . . ?
C219 C218 C217 122.0(2) . . ?
C218 C219 C223 120.5(2) . . ?
C220 C219 C218 121.0(2) . . ?
C220 C219 C223 118.4(2) . . ?
C221 C220 C219 118.0(2) . . ?
C220 C221 C222 120.9(2) . . ?
C220 C221 C224 119.7(2) . . ?
C222 C221 C224 119.4(2) . . ?
C221 C222 C217 122.5(2) . . ?
F13 C223 F14 105.9(3) . . ?
F13 C223 F15 107.6(3) . . ?
F13 C223 C219 114.4(2) . . ?
F13A C223 F14A 106.0(5) . . ?
F13A C223 F15A 109.0(5) . . ?
F13A C223 C219 113.8(4) . . ?
F14 C223 C219 111.0(2) . . ?
F14A C223 C219 108.5(3) . . ?
F15 C223 F14 102.0(3) . . ?
F15 C223 C219 114.8(2) . . ?
F15A C223 F14A 105.1(5) . . ?
F15A C223 C219 113.7(4) . . ?
F16 C224 F17 100.0(3) . . ?
F16 C224 C221 115.4(3) . . ?
F16A C224 F17A 98.4(4) . . ?
F16A C224 C221 113.5(4) . . ?
F17 C224 C221 107.8(3) . . ?
F17A C224 C221 108.5(3) . . ?
F18 C224 F16 112.2(4) . . ?
F18 C224 F17 102.9(4) . . ?
F18 C224 C221 116.2(3) . . ?
F18A C224 F16A 110.0(5) . . ?
F18A C224 F17A 106.0(5) . . ?
F18A C224 C221 118.2(4) . . ?
C226 C225 C230 115.7(2) . . ?
C226 C225 B200 122.5(2) . . ?
C230 C225 B200 121.6(2) . . ?
C227 C226 C225 122.1(2) . . ?
C226 C227 C231 119.5(2) . . ?
C228 C227 C226 121.2(2) . . ?
C228 C227 C231 119.2(2) . . ?
C229 C228 C227 117.6(2) . . ?
C228 C229 C230 121.3(2) . . ?
C228 C229 C232 119.5(2) . . ?
C230 C229 C232 119.1(2) . . ?
C229 C230 C225 122.0(2) . . ?
F19 C231 F21 103.9(4) . . ?
F19 C231 C227 112.9(4) . . ?
F19A C231 F21A 103.3(4) . . ?
F19A C231 C227 114.0(3) . . ?
F20 C231 F19 107.3(4) . . ?
F20 C231 F21 106.4(4) . . ?
F20 C231 C227 115.2(4) . . ?
F20A C231 F19A 109.0(4) . . ?
F20A C231 F21A 105.0(4) . . ?
F20A C231 C227 114.9(4) . . ?
F21 C231 C227 110.2(3) . . ?
F21A C231 C227 109.6(3) . . ?
F22 C232 F23 111.0(4) . . ?
F22 C232 F24 104.4(3) . . ?
F22 C232 C229 115.1(3) . . ?
F22A C232 F24A 100.8(5) . . ?
F22A C232 C229 115.9(5) . . ?
F23 C232 F24 101.5(3) . . ?
F23 C232 C229 113.0(3) . . ?
F23A C232 F22A 109.6(5) . . ?
F23A C232 F24A 103.8(5) . . ?
F23A C232 C229 116.6(4) . . ?
F24 C232 C229 110.6(3) . . ?
F24A C232 C229 108.3(4) . . ?
C201 B200 C225 111.61(19) . . ?
C209 B200 C201 104.53(18) . . ?
C209 B200 C217 113.35(19) . . ?
C209 B200 C225 110.83(19) . . ?
C217 B200 C201 113.38(19) . . ?
C217 B200 C225 103.35(18) . . ?

_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_0452abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886664'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNPtBu)(HCCAr\^a\/E?/CCHAr\^a\/E?)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0452abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0452abc18s          
; 
PROBLEM:  Main Residue  Disorder ..............(Resd  1  )        16% Note    
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0452abc18s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        37% Note      
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C37 H61 N O2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C69 H73 B F24 N O2 P2 Rh'
_chemical_formula_weight         1579.94
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.52895(11)
_cell_length_b                   16.71426(19)
_cell_length_c                   20.3652(2)
_cell_angle_alpha                66.1490(11)
_cell_angle_beta                 73.5696(9)
_cell_angle_gamma                80.0085(9)
_cell_volume                     3732.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3320
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 13 0.1114
7 -4 0 0.1062
0 10 -1 0.0149
0 -10 1 0.0331
-7 2 -6 0.1150
-1 -5 -13 0.1127

_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-hexane at 293 K'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.05
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
0.0022 3.8812 12.6793 -0.9693 0.1465 -0.1973
6.9617 -3.8726 0.0267 0.4268 -0.0556 -0.9026
0.2152 9.5949 -0.9115 -0.1282 -0.8858 0.4461
-0.1127 -9.5624 0.9883 0.1272 0.8801 -0.4575
-7.0280 2.1613 -5.7361 0.0057 -0.0099 0.9999
-1.1818 -4.5255 -13.0833 0.9525 -0.0388 0.3022

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.560
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.22    --  -41.82  57.00  30.00  101
  2  ω   -114.00 -14.00   1.00    1.22    --  -41.82 -57.00-120.00  100
  3  ω    -66.00  33.00   1.00    1.22    --  -41.82  37.00-180.00   99
  4  ω      1.00  83.00   1.00    1.22    --   41.82 -99.00-180.00   82
  5  ω     57.00 131.00   1.00    1.22    --   41.82 178.00-120.00   74
  6  ω     94.00 178.00   1.00    4.89    --  107.00 125.00 -30.00   84
  7  ω     35.00 136.00   1.00    4.89    --  107.00 -61.00  90.00  101
  8  ω     81.00 178.00   1.00    4.89    --  107.00  45.00 -30.00   97
  9  ω     24.00 110.00   1.00    4.89    --  107.00 -94.00 -30.00   86
 10  ω     35.00 136.00   1.00    4.89    --  107.00 -61.00 -90.00  101
 11  ω     81.00 178.00   1.00    4.89    --  107.00  45.00 -90.00   97
 12  ω     81.00 178.00   1.00    4.89    --  107.00  45.00-150.00   97
 13  ω     81.00 178.00   1.00    4.89    --  107.00  45.00 120.00   97
 14  ω     34.00 118.00   1.00    4.89    --  107.00-125.00 -90.00   84
 15  ω     34.00 118.00   1.00    4.89    --  107.00-125.00  90.00   84
 16  ω     34.00 118.00   1.00    4.89    --  107.00-125.00-180.00   84
 17  ω     78.00 178.00   1.00    4.89    --  107.00  61.00   0.00  100
 18  ω     35.00 136.00   1.00    4.89    --  107.00 -61.00  30.00  101
 19  ω     81.00 178.00   1.00    4.89    --  107.00  45.00 -60.00   97
 20  ω     81.00 178.00   1.00    4.89    --  107.00  45.00   0.00   97
 21  ω     24.00 110.00   1.00    4.89    --  107.00 -94.00 150.00   86
 22  ω     34.00 118.00   1.00    4.89    --  107.00-125.00-150.00   84
 23  ω     81.00 178.00   1.00    4.89    --  107.00  45.00  60.00   97
 24  ω     34.00 118.00   1.00    4.89    --  107.00-125.00 -30.00   84
 25  ω     24.00 110.00   1.00    4.89    --  107.00 -94.00 -90.00   86
 26  ω     34.00 118.00   1.00    4.89    --  107.00-125.00  30.00   84
 27  ω     94.00 178.00   1.00    4.89    --  107.00 125.00  30.00   84
 28  ω     35.00 123.00   1.00    4.89    --  107.00-132.00 137.96   88
 29  ω   -114.00 -14.00   1.00    1.22    --  -41.82 -57.00 -30.00  100
 30  ω   -118.00  -9.00   1.00    1.22    --  -41.82 -77.00  90.00  109
 31  ω    -66.00  33.00   1.00    1.22    --  -41.82  37.00 -60.00   99
 32  ω   -118.00  -9.00   1.00    1.22    --  -41.82 -77.00   0.00  109
 33  ω   -118.00  -9.00   1.00    1.22    --  -41.82 -77.00-150.00  109
 34  ω   -114.00 -14.00   1.00    1.22    --  -41.82 -57.00 150.00  100
 35  ω     78.00 125.00   1.00    4.89    --  107.00  61.00 150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498219000
_diffrn_orient_matrix_UB_12      -0.0211272000
_diffrn_orient_matrix_UB_13      -0.0699915000
_diffrn_orient_matrix_UB_21      -0.0567506000
_diffrn_orient_matrix_UB_22      -0.0874040000
_diffrn_orient_matrix_UB_23      0.0383218000
_diffrn_orient_matrix_UB_31      -0.1039526000
_diffrn_orient_matrix_UB_32      0.0460055000
_diffrn_orient_matrix_UB_33      -0.0296233000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                13328
_reflns_number_total             14165
_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 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         14165
_refine_ls_number_restraints     1411
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.159
_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)+(0.0834P)²+5.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1518
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C12 \\sim C8A-C12A \\sim C16A-C10A \\sim C16-C10
 with sigma of 0.01
 C19A-C16A \\sim C18A-C16A \\sim C17A-C16A \\sim C19-C16 \\sim C17-C16 \\sim
C18-C16 \\sim C15A-C12A ~
 C14A-C12A \\sim C13A-C12A \\sim C14-C12 \\sim C15-C12 \\sim C13-C12
 with sigma of 0.01
 C19A-C10A \\sim C18A-C10A \\sim C17A-C10A \\sim C19-C10 \\sim C17-C10 \\sim
C18-C10 \\sim C15A-C8A ~
 C14A-C8A \\sim C13A-C8A \\sim C14-C8 \\sim C15-C8 \\sim C13-C8
 with sigma of 0.01
 C13-C14 \\sim C14-C15 \\sim C15-C13 \\sim C17-C18 \\sim C18-C19 \\sim C19-C17
\\sim C13A-C14A \\sim C14A-
 C15A \\sim C15A-C13A \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C17A
 with sigma of 0.01
 C7-C12 \\sim C12-C9 \\sim C9-C16 \\sim C16-C11 \\sim C7A-C12A \\sim C12A-C9A
\\sim C9A-C16A \\sim C16A-C11A
 with sigma of 0.01
 C6-C5 \\sim C6A-C5A
 with sigma of 0.01
 C5A-C7A \\sim C5A-C11A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C208-F4A \\sim C208-F5A \\sim
C208-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Restrained planarity
 C6, C7, C8, C9, C10, C11, C12, C16
 with sigma of 0.01
 C6A, C7A, C8A, C9A, C10A, C11A, C12A, C16A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C16 \\sim C12 \\sim C18 \\sim C17 \\sim C15 \\sim C13 \\sim C14
\\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C16A \\sim
C17A \\sim C19A \\sim C12A \\sim C14A \\sim C13A \\sim C15A \\sim C19 \\sim
C18A \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6
\\sim F6A \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim F13
\\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F19A \\sim
F20 \\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim F23A
\\sim F24 \\sim F24A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A) \\sim Ueq,
Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C4) = Uanis(C4A) = Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C16) = Uanis(C16A)
5. Others
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(4)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
6.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14A(H14D,
 H14E,H14F), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,
 H19C), C19A(H19D,H19E,H19F)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5A(H5A), C7(H7), C9(H9), C11(H11), C7A(H7A), C9A(H9A), C11A(H11A),
 C22(H22), C23(H23), C24(H24), C202(H202), C204(H204), C206(H206), C210(H210),
 C212(H212), C214(H214), C218(H218), C220(H220), C222(H222), C226(H226),
 C228(H228), C230(H230)
6.c Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11), C6A(C7A,C8A,C9A,C10A,C11A)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.13602(2) 0.22756(2) 0.31226(2) 0.03804(9) Uani 1 1 d . . . . .
P2 P 0.14703(7) 0.30099(6) 0.18782(4) 0.03823(18) Uani 1 1 d . . . . .
P3 P 0.16295(9) 0.18923(6) 0.42786(4) 0.0487(2) Uani 1 1 d . . . . .
O26 O 0.2170(2) 0.38711(16) 0.17096(12) 0.0476(6) Uani 1 1 d . . . . .
O27 O 0.2533(2) 0.26207(16) 0.41184(13) 0.0508(6) Uani 1 1 d . . . . .
N20 N 0.2364(2) 0.32433(18) 0.29101(14) 0.0386(6) Uani 1 1 d . . . . .
C4 C -0.0247(4) 0.1704(3) 0.3543(2) 0.0418(7) Uani 0.727(4) 1 d . U P A 1
H4 H -0.0994 0.1785 0.3798 0.050 Uiso 0.727(4) 1 calc R . P A 1
C4A C 0.0590(12) 0.1480(10) 0.3224(8) 0.0418(7) Uani 0.273(4) 1 d . U P A 2
C5 C 0.0378(4) 0.1209(4) 0.3257(3) 0.0418(7) Uani 0.727(4) 1 d D U P A 1
C5A C -0.0040(9) 0.0935(8) 0.3284(6) 0.0418(7) Uani 0.273(4) 1 d D U P A 2
H5A H -0.0792 0.0939 0.3558 0.050 Uiso 0.273(4) 1 calc R . P A 2
C6 C 0.0651(3) 0.0551(2) 0.2944(2) 0.0468(10) Uani 0.727(4) 1 d D U P A 1
C7 C -0.0120(2) 0.0394(2) 0.2643(2) 0.0569(12) Uani 0.727(4) 1 d DG U P A 1
H7 H -0.0825 0.0714 0.2655 0.068 Uiso 0.727(4) 1 calc R . P A 1
C8 C 0.0141(3) -0.0231(2) 0.2324(2) 0.0678(12) Uani 0.727(4) 1 d DG U P A 1
C9 C 0.1174(3) -0.0699(2) 0.2306(2) 0.0721(12) Uani 0.727(4) 1 d DG U P A 1
H9 H 0.1352 -0.1126 0.2087 0.086 Uiso 0.727(4) 1 calc R . P A 1
C10 C 0.1945(2) -0.0543(2) 0.2607(2) 0.0647(11) Uani 0.727(4) 1 d DG U P A 1
C11 C 0.1684(3) 0.0082(2) 0.29265(19) 0.0532(11) Uani 0.727(4) 1 d DG U P A 1
H11 H 0.2211 0.0189 0.3133 0.064 Uiso 0.727(4) 1 calc R . P A 1
C6A C 0.0363(7) 0.0311(6) 0.2944(5) 0.0468(10) Uani 0.273(4) 1 d D U P A 2
C7A C -0.0269(6) 0.0171(6) 0.2543(5) 0.0569(12) Uani 0.273(4) 1 d DG U P A 2
H7A H -0.0984 0.0469 0.2518 0.068 Uiso 0.273(4) 1 calc R . P A 2
C8A C 0.0145(7) -0.0404(6) 0.2178(5) 0.0678(12) Uani 0.273(4) 1 d DG U P A 2
C9A C 0.1191(7) -0.0840(6) 0.2214(5) 0.0721(12) Uani 0.273(4) 1 d DG U P A 2
H9A H 0.1474 -0.1233 0.1965 0.086 Uiso 0.273(4) 1 calc R . P A 2
C10A C 0.1822(6) -0.0700(6) 0.2615(5) 0.0647(11) Uani 0.273(4) 1 d DG U P A 2
C11A C 0.1408(6) -0.0125(6) 0.2980(5) 0.0532(11) Uani 0.273(4) 1 d DG U P A 2
H11A H 0.1840 -0.0030 0.3254 0.064 Uiso 0.273(4) 1 calc R . P A 2
C12 C -0.0678(5) -0.0407(4) 0.1968(3) 0.0884(16) Uani 0.727(4) 1 d D U P A 1
C12A C -0.0552(10) -0.0546(8) 0.1732(6) 0.0884(16) Uani 0.273(4) 1 d D U P A 2
C13 C -0.0206(8) -0.0071(7) 0.1117(3) 0.119(3) Uani 0.727(4) 1 d D U P A 1
H13A H 0.0538 -0.0355 0.1005 0.178 Uiso 0.727(4) 1 calc R . P A 1
H13B H -0.0703 -0.0211 0.0888 0.178 Uiso 0.727(4) 1 calc R . P A 1
H13C H -0.0157 0.0566 0.0921 0.178 Uiso 0.727(4) 1 calc R . P A 1
C13A C -0.0871(17) 0.0353(10) 0.1168(10) 0.112(5) Uani 0.273(4) 1 d D U P A 2
H13D H -0.0192 0.0642 0.0845 0.167 Uiso 0.273(4) 1 calc R . P A 2
H13E H -0.1300 0.0266 0.0871 0.167 Uiso 0.273(4) 1 calc R . P A 2
H13F H -0.1323 0.0719 0.1433 0.167 Uiso 0.273(4) 1 calc R . P A 2
C14 C -0.1827(5) 0.0051(6) 0.2113(5) 0.117(3) Uani 0.727(4) 1 d D U P A 1
H14A H -0.1756 0.0680 0.1958 0.176 Uiso 0.727(4) 1 calc R . P A 1
H14B H -0.2285 -0.0038 0.1832 0.176 Uiso 0.727(4) 1 calc R . P A 1
H14C H -0.2181 -0.0194 0.2642 0.176 Uiso 0.727(4) 1 calc R . P A 1
C14A C 0.0117(15) -0.1102(13) 0.1297(11) 0.118(6) Uani 0.273(4) 1 d D U P A 2
H14D H 0.0806 -0.0823 0.0980 0.178 Uiso 0.273(4) 1 calc R . P A 2
H14E H 0.0303 -0.1687 0.1641 0.178 Uiso 0.273(4) 1 calc R . P A 2
H14F H -0.0327 -0.1153 0.0991 0.178 Uiso 0.273(4) 1 calc R . P A 2
C15 C -0.0815(8) -0.1389(4) 0.2216(5) 0.116(3) Uani 0.727(4) 1 d D U P A 1
H15A H -0.0080 -0.1695 0.2126 0.174 Uiso 0.727(4) 1 calc R . P A 1
H15B H -0.1174 -0.1627 0.2744 0.174 Uiso 0.727(4) 1 calc R . P A 1
H15C H -0.1278 -0.1471 0.1935 0.174 Uiso 0.727(4) 1 calc R . P A 1
C15A C -0.1619(12) -0.0978(14) 0.2224(9) 0.122(6) Uani 0.273(4) 1 d D U P A 2
H15D H -0.2048 -0.0620 0.2503 0.182 Uiso 0.273(4) 1 calc R . P A 2
H15E H -0.2063 -0.1029 0.1918 0.182 Uiso 0.273(4) 1 calc R . P A 2
H15F H -0.1434 -0.1563 0.2568 0.182 Uiso 0.273(4) 1 calc R . P A 2
C16 C 0.3082(5) -0.1061(4) 0.2586(3) 0.0801(13) Uani 0.727(4) 1 d D U P A 1
C16A C 0.2970(8) -0.1188(8) 0.2651(7) 0.0801(13) Uani 0.273(4) 1 d D U P A 2
C17 C 0.3774(6) -0.0769(5) 0.1789(4) 0.100(3) Uani 0.727(4) 1 d D U P A 1
H17A H 0.3378 -0.0870 0.1481 0.150 Uiso 0.727(4) 1 calc R . P A 1
H17B H 0.3891 -0.0143 0.1604 0.150 Uiso 0.727(4) 1 calc R . P A 1
H17C H 0.4498 -0.1106 0.1771 0.150 Uiso 0.727(4) 1 calc R . P A 1
C17A C 0.3148(14) -0.1878(11) 0.2305(12) 0.117(5) Uani 0.273(4) 1 d D U P A 2
H17D H 0.2551 -0.2284 0.2561 0.175 Uiso 0.273(4) 1 calc R . P A 2
H17E H 0.3137 -0.1587 0.1781 0.175 Uiso 0.273(4) 1 calc R . P A 2
H17F H 0.3870 -0.2205 0.2350 0.175 Uiso 0.273(4) 1 calc R . P A 2
C18 C 0.2956(7) -0.2049(4) 0.2875(4) 0.098(2) Uani 0.727(4) 1 d D U P A 1
H18A H 0.2547 -0.2167 0.2582 0.148 Uiso 0.727(4) 1 calc R . P A 1
H18B H 0.3696 -0.2359 0.2833 0.148 Uiso 0.727(4) 1 calc R . P A 1
H18C H 0.2545 -0.2252 0.3394 0.148 Uiso 0.727(4) 1 calc R . P A 1
C18A C 0.3911(9) -0.0568(11) 0.2240(12) 0.109(5) Uani 0.273(4) 1 d D U P A 2
H18D H 0.4630 -0.0904 0.2275 0.163 Uiso 0.273(4) 1 calc R . P A 2
H18E H 0.3884 -0.0272 0.1719 0.163 Uiso 0.273(4) 1 calc R . P A 2
H18F H 0.3824 -0.0131 0.2461 0.163 Uiso 0.273(4) 1 calc R . P A 2
C19 C 0.3722(6) -0.0894(5) 0.3051(4) 0.098(2) Uani 0.727(4) 1 d D U P A 1
H19A H 0.3291 -0.1077 0.3565 0.147 Uiso 0.727(4) 1 calc R . P A 1
H19B H 0.4445 -0.1231 0.3026 0.147 Uiso 0.727(4) 1 calc R . P A 1
H19C H 0.3839 -0.0268 0.2859 0.147 Uiso 0.727(4) 1 calc R . P A 1
C19A C 0.3064(14) -0.1666(14) 0.3455(8) 0.117(5) Uani 0.273(4) 1 d D U P A 2
H19D H 0.2465 -0.2069 0.3729 0.176 Uiso 0.273(4) 1 calc R . P A 2
H19E H 0.3788 -0.1999 0.3467 0.176 Uiso 0.273(4) 1 calc R . P A 2
H19F H 0.2997 -0.1237 0.3681 0.176 Uiso 0.273(4) 1 calc R . P A 2
C21 C 0.2573(3) 0.3903(2) 0.22425(17) 0.0409(7) Uani 1 1 d . . . . .
C22 C 0.3174(3) 0.4597(3) 0.2094(2) 0.0522(9) Uani 1 1 d . . . . .
H22 H 0.3311 0.5055 0.1619 0.063 Uiso 1 1 calc R . . . .
C23 C 0.3571(3) 0.4604(3) 0.2658(2) 0.0585(10) Uani 1 1 d . . . . .
H23 H 0.3986 0.5077 0.2571 0.070 Uiso 1 1 calc R . . . .
C24 C 0.3377(3) 0.3937(3) 0.3346(2) 0.0507(8) Uani 1 1 d . . . . .
H24 H 0.3658 0.3939 0.3732 0.061 Uiso 1 1 calc R . . . .
C25 C 0.2767(3) 0.3274(2) 0.34521(18) 0.0418(7) Uani 1 1 d . . . . .
C28 C 0.2434(3) 0.2583(3) 0.11923(19) 0.0494(8) Uani 1 1 d . . . . .
C29 C 0.3419(4) 0.2130(4) 0.1542(3) 0.0818(15) Uani 1 1 d . . . . .
H29A H 0.3782 0.2563 0.1600 0.123 Uiso 1 1 calc GR . . . .
H29B H 0.3955 0.1862 0.1222 0.123 Uiso 1 1 calc GR . . . .
H29C H 0.3150 0.1675 0.2026 0.123 Uiso 1 1 calc GR . . . .
C30 C 0.2839(5) 0.3298(4) 0.0439(3) 0.0917(19) Uani 1 1 d . . . . .
H30A H 0.2217 0.3543 0.0198 0.138 Uiso 1 1 calc GR . . . .
H30B H 0.3433 0.3048 0.0133 0.138 Uiso 1 1 calc GR . . . .
H30C H 0.3127 0.3764 0.0504 0.138 Uiso 1 1 calc GR . . . .
C31 C 0.1888(4) 0.1908(4) 0.1089(3) 0.0752(13) Uani 1 1 d . . . . .
H31A H 0.1551 0.1482 0.1573 0.113 Uiso 1 1 calc GR . . . .
H31B H 0.2453 0.1605 0.0811 0.113 Uiso 1 1 calc GR . . . .
H31C H 0.1309 0.2205 0.0816 0.113 Uiso 1 1 calc GR . . . .
C32 C 0.0167(3) 0.3587(3) 0.16135(19) 0.0515(9) Uani 1 1 d . . . . .
C33 C -0.0389(4) 0.4006(3) 0.2185(3) 0.0657(11) Uani 1 1 d . . . . .
H33A H -0.0487 0.3552 0.2683 0.099 Uiso 1 1 calc GR . . . .
H33B H -0.1118 0.4287 0.2099 0.099 Uiso 1 1 calc GR . . . .
H33C H 0.0084 0.4446 0.2135 0.099 Uiso 1 1 calc GR . . . .
C34 C -0.0584(3) 0.2915(3) 0.1681(2) 0.0641(11) Uani 1 1 d . . . . .
H34A H -0.0224 0.2637 0.1324 0.096 Uiso 1 1 calc GR . . . .
H34B H -0.1301 0.3209 0.1580 0.096 Uiso 1 1 calc GR . . . .
H34C H -0.0709 0.2466 0.2183 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.0355(4) 0.4312(4) 0.0839(2) 0.0796(15) Uani 1 1 d . . . . .
H35A H 0.0907 0.4696 0.0787 0.119 Uiso 1 1 calc GR . . . .
H35B H -0.0351 0.4656 0.0768 0.119 Uiso 1 1 calc GR . . . .
H35C H 0.0627 0.4047 0.0467 0.119 Uiso 1 1 calc GR . . . .
C36 C 0.2493(5) 0.0866(3) 0.4623(3) 0.0692(13) Uani 1 1 d . . . . .
C37 C 0.3482(5) 0.0903(3) 0.3977(4) 0.0850(16) Uani 1 1 d . . . . .
H37A H 0.3213 0.1015 0.3538 0.128 Uiso 1 1 calc GR . . . .
H37B H 0.3928 0.0342 0.4098 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.3943 0.1375 0.3877 0.128 Uiso 1 1 calc GR . . . .
C38 C 0.1817(6) 0.0090(3) 0.4800(3) 0.0828(16) Uani 1 1 d . . . . .
H38A H 0.1218 0.0025 0.5245 0.124 Uiso 1 1 calc GR . . . .
H38B H 0.2309 -0.0449 0.4884 0.124 Uiso 1 1 calc GR . . . .
H38C H 0.1494 0.0197 0.4384 0.124 Uiso 1 1 calc GR . . . .
C39 C 0.2935(8) 0.0740(4) 0.5294(4) 0.134(3) Uani 1 1 d . . . . .
H39A H 0.3358 0.1241 0.5176 0.201 Uiso 1 1 calc GR . . . .
H39B H 0.3423 0.0201 0.5412 0.201 Uiso 1 1 calc GR . . . .
H39C H 0.2307 0.0699 0.5719 0.201 Uiso 1 1 calc GR . . . .
C40 C 0.0498(4) 0.2142(4) 0.4997(2) 0.0725(14) Uani 1 1 d . . . . .
C41 C -0.0025(6) 0.3035(4) 0.4599(3) 0.0934(18) Uani 1 1 d . . . . .
H41A H 0.0527 0.3475 0.4406 0.140 Uiso 1 1 calc GR . . . .
H41B H -0.0665 0.3188 0.4945 0.140 Uiso 1 1 calc GR . . . .
H41C H -0.0274 0.3020 0.4190 0.140 Uiso 1 1 calc GR . . . .
C42 C 0.0900(7) 0.2176(7) 0.5629(3) 0.140(3) Uani 1 1 d . . . . .
H42A H 0.1263 0.1606 0.5877 0.211 Uiso 1 1 calc GR . . . .
H42B H 0.0261 0.2313 0.5984 0.211 Uiso 1 1 calc GR . . . .
H42C H 0.1433 0.2630 0.5430 0.211 Uiso 1 1 calc GR . . . .
C43 C -0.0374(6) 0.1456(5) 0.5319(4) 0.117(3) Uani 1 1 d . . . . .
H43A H -0.0581 0.1390 0.4915 0.176 Uiso 1 1 calc GR . . . .
H43B H -0.1037 0.1648 0.5626 0.176 Uiso 1 1 calc GR . . . .
H43C H -0.0060 0.0892 0.5621 0.176 Uiso 1 1 calc GR . . . .
F1 F -0.0906(3) 0.4892(3) 0.6584(2) 0.1197(14) Uani 1 1 d . U . . .
F2 F 0.0561(3) 0.4481(4) 0.59949(17) 0.1284(16) Uani 1 1 d . U . . .
F3 F -0.0672(5) 0.3615(3) 0.6671(3) 0.1464(19) Uani 1 1 d . U . . .
F4 F -0.1578(4) 0.3691(5) 0.9357(3) 0.0853(18) Uani 0.665(13) 1 d D U P B 1
F4A F -0.0366(13) 0.2315(4) 0.9700(6) 0.121(5) Uani 0.335(13) 1 d D U P B 2
F5 F -0.0952(6) 0.2391(4) 0.9506(3) 0.093(2) Uani 0.665(13) 1 d D U P B 1
F5A F -0.0358(9) 0.3546(9) 0.9756(5) 0.071(3) Uani 0.335(13) 1 d D U P B 2
F6 F -0.0179(4) 0.3152(6) 0.9850(2) 0.092(2) Uani 0.665(13) 1 d D U P B 1
F6A F -0.1666(4) 0.3296(10) 0.9411(5) 0.079(3) Uani 0.335(13) 1 d D U P B 2
F7 F 0.4459(3) 0.7489(3) 0.6011(2) 0.1364(17) Uani 1 1 d . U . . .
F8 F 0.2919(4) 0.7917(2) 0.65249(18) 0.1196(14) Uani 1 1 d . U . . .
F9 F 0.3005(4) 0.7157(2) 0.59115(18) 0.1018(11) Uani 1 1 d . U . . .
F10 F 0.3886(6) 0.6589(3) 0.8931(2) 0.154(2) Uani 1 1 d . U . . .
F11 F 0.2765(3) 0.5606(3) 0.95387(16) 0.1020(11) Uani 1 1 d . U . . .
F12 F 0.4444(3) 0.5249(3) 0.93153(18) 0.1063(12) Uani 1 1 d . U . . .
F13 F 0.5030(3) 0.1793(2) 0.56354(17) 0.0818(8) Uani 1 1 d . U . . .
F14 F 0.3688(3) 0.2667(2) 0.52854(18) 0.0903(9) Uani 1 1 d . U . . .
F15 F 0.3466(3) 0.1726(2) 0.63964(17) 0.0947(10) Uani 1 1 d . U . . .
F16 F 0.7044(3) 0.4513(2) 0.47248(15) 0.0923(10) Uani 1 1 d . U . . .
F17 F 0.7523(2) 0.4237(3) 0.57128(18) 0.1079(13) Uani 1 1 d . U . . .
F18 F 0.6535(2) 0.53762(18) 0.52788(18) 0.0859(9) Uani 1 1 d . U . . .
F19 F 0.3536(6) 0.0201(3) 0.9227(3) 0.123(2) Uani 0.781(8) 1 d D U P C 1
F19A F 0.2298(11) 0.0708(8) 1.0137(8) 0.095(5) Uani 0.219(8) 1 d D U P C 2
F20 F 0.3367(4) 0.0230(3) 1.0270(2) 0.0883(15) Uani 0.781(8) 1 d D U P C 1
F20A F 0.2788(14) 0.0551(8) 0.9124(6) 0.079(4) Uani 0.219(8) 1 d D U P C 2
F21 F 0.2087(3) 0.0811(3) 0.9723(3) 0.1022(19) Uani 0.781(8) 1 d D U P C 1
F21A F 0.3829(9) 0.0032(5) 0.9871(10) 0.087(4) Uani 0.219(8) 1 d D U P C 2
F22 F 0.6373(6) 0.1938(4) 0.9886(4) 0.096(2) Uani 0.572(9) 1 d D U P D 1
F22A F 0.6815(5) 0.3138(5) 0.8714(4) 0.082(3) Uani 0.428(9) 1 d D U P D 2
F23 F 0.7067(4) 0.2628(7) 0.8751(4) 0.111(3) Uani 0.572(9) 1 d D U P D 1
F23A F 0.5978(7) 0.2759(9) 0.9829(5) 0.112(3) Uani 0.428(9) 1 d D U P D 2
F24 F 0.6048(5) 0.3274(4) 0.9420(4) 0.086(2) Uani 0.572(9) 1 d D U P D 1
F24A F 0.6869(6) 0.1824(4) 0.9391(7) 0.096(3) Uani 0.428(9) 1 d D U P D 2
C201 C 0.1986(2) 0.3822(2) 0.77698(17) 0.0386(7) Uani 1 1 d . . . . .
C202 C 0.1494(3) 0.4058(2) 0.71744(18) 0.0429(7) Uani 1 1 d . . . . .
H202 H 0.1948 0.4262 0.6686 0.051 Uiso 1 1 calc R . . . .
C203 C 0.0359(3) 0.4001(3) 0.7275(2) 0.0469(8) Uani 1 1 d . . . . .
C204 C -0.0332(3) 0.3717(3) 0.7973(2) 0.0508(9) Uani 1 1 d . . . . .
H204 H -0.1104 0.3669 0.8041 0.061 Uiso 1 1 calc R . . . .
C205 C 0.0125(3) 0.3503(2) 0.8572(2) 0.0469(8) Uani 1 1 d D . . . .
C206 C 0.1257(3) 0.3561(2) 0.84707(18) 0.0413(7) Uani 1 1 d . . . . .
H206 H 0.1546 0.3418 0.8891 0.050 Uiso 1 1 calc R . . . .
C207 C -0.0134(3) 0.4243(3) 0.6623(2) 0.0643(11) Uani 1 1 d . . . . .
C208 C -0.0606(3) 0.3172(3) 0.9337(2) 0.0685(13) Uani 1 1 d D . . . .
C209 C 0.3448(2) 0.4831(2) 0.76816(16) 0.0365(6) Uani 1 1 d . . . . .
C210 C 0.3420(2) 0.5606(2) 0.70575(17) 0.0397(7) Uani 1 1 d . . . . .
H210 H 0.3354 0.5568 0.6618 0.048 Uiso 1 1 calc R . . . .
C211 C 0.3486(3) 0.6426(2) 0.70598(18) 0.0444(7) Uani 1 1 d . . . . .
C212 C 0.3594(3) 0.6516(3) 0.76868(19) 0.0474(8) Uani 1 1 d . . . . .
H212 H 0.3665 0.7074 0.7684 0.057 Uiso 1 1 calc R . . . .
C213 C 0.3595(3) 0.5764(3) 0.83150(19) 0.0457(8) Uani 1 1 d . . . . .
C214 C 0.3510(3) 0.4947(2) 0.83152(17) 0.0397(7) Uani 1 1 d . . . . .
H214 H 0.3492 0.4448 0.8761 0.048 Uiso 1 1 calc R . . . .
C215 C 0.3469(4) 0.7232(3) 0.6382(2) 0.0576(10) Uani 1 1 d . . . . .
C216 C 0.3680(4) 0.5830(3) 0.9011(2) 0.0612(10) Uani 1 1 d . . . . .
C217 C 0.4068(2) 0.3752(2) 0.69045(16) 0.0358(6) Uani 1 1 d . . . . .
C218 C 0.3827(3) 0.3112(2) 0.66970(17) 0.0424(7) Uani 1 1 d . . . . .
H218 H 0.3202 0.2777 0.6990 0.051 Uiso 1 1 calc R . . . .
C219 C 0.4466(3) 0.2951(3) 0.60822(19) 0.0470(8) Uani 1 1 d . . . . .
C220 C 0.5399(3) 0.3417(3) 0.56430(18) 0.0464(8) Uani 1 1 d . . . . .
H220 H 0.5838 0.3308 0.5220 0.056 Uiso 1 1 calc R . . . .
C221 C 0.5667(3) 0.4043(2) 0.58381(16) 0.0385(7) Uani 1 1 d . . . . .
C222 C 0.5013(2) 0.4209(2) 0.64537(16) 0.0351(6) Uani 1 1 d . . . . .
H222 H 0.5215 0.4648 0.6572 0.042 Uiso 1 1 calc R . . . .
C223 C 0.4143(4) 0.2287(3) 0.5860(2) 0.0635(11) Uani 1 1 d . . . . .
C224 C 0.6694(3) 0.4529(2) 0.53966(18) 0.0453(8) Uani 1 1 d . . . . .
C225 C 0.3791(2) 0.3055(2) 0.83315(16) 0.0350(6) Uani 1 1 d . . . . .
C226 C 0.3314(3) 0.2250(2) 0.86960(17) 0.0390(7) Uani 1 1 d . . . . .
H226 H 0.2681 0.2171 0.8565 0.047 Uiso 1 1 calc R . . . .
C227 C 0.3728(3) 0.1557(2) 0.92451(18) 0.0432(7) Uani 1 1 d D . . . .
C228 C 0.4653(3) 0.1638(2) 0.94515(18) 0.0442(7) Uani 1 1 d . . . . .
H228 H 0.4927 0.1172 0.9835 0.053 Uiso 1 1 calc R . . . .
C229 C 0.5166(3) 0.2422(2) 0.90796(17) 0.0418(7) Uani 1 1 d D . . . .
C230 C 0.4750(2) 0.3107(2) 0.85302(17) 0.0395(7) Uani 1 1 d . . . . .
H230 H 0.5130 0.3632 0.8279 0.047 Uiso 1 1 calc R . . . .
C231 C 0.3175(3) 0.0710(3) 0.9601(2) 0.0597(10) Uani 1 1 d D . . . .
C232 C 0.6181(3) 0.2543(2) 0.9271(2) 0.0602(10) Uani 1 1 d D . . . .
B200 B 0.3326(3) 0.3877(3) 0.76697(18) 0.0363(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3008(7) . ?
Rh1 P3 2.2850(8) . ?
Rh1 N20 2.054(3) . ?
Rh1 C4 2.175(4) . ?
Rh1 C4A 1.688(15) . ?
Rh1 C5 2.225(6) . ?
P2 O26 1.681(3) . ?
P2 C28 1.863(3) . ?
P2 C32 1.848(4) . ?
P3 O27 1.679(2) . ?
P3 C36 1.849(5) . ?
P3 C40 1.855(5) . ?
O26 C21 1.342(4) . ?
O27 C25 1.345(4) . ?
N20 C21 1.349(4) . ?
N20 C25 1.359(4) . ?
C4 C5 1.243(7) . ?
C4A C5A 1.255(17) . ?
C5 C6 1.429(6) . ?
C5A C6A 1.424(10) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C12 1.537(6) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C16 1.533(5) . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A C12A 1.530(7) . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C16A 1.531(6) . ?
C12 C13 1.555(6) . ?
C12 C14 1.518(6) . ?
C12 C15 1.535(6) . ?
C12A C13A 1.546(7) . ?
C12A C14A 1.525(7) . ?
C12A C15A 1.518(7) . ?
C16 C17 1.529(6) . ?
C16 C18 1.533(6) . ?
C16 C19 1.528(6) . ?
C16A C17A 1.536(7) . ?
C16A C18A 1.525(7) . ?
C16A C19A 1.533(7) . ?
C21 C22 1.377(5) . ?
C22 C23 1.380(6) . ?
C23 C24 1.379(5) . ?
C24 C25 1.366(5) . ?
C28 C29 1.530(6) . ?
C28 C30 1.525(5) . ?
C28 C31 1.525(6) . ?
C32 C33 1.537(6) . ?
C32 C34 1.528(6) . ?
C32 C35 1.535(5) . ?
C36 C37 1.520(8) . ?
C36 C38 1.536(6) . ?
C36 C39 1.541(6) . ?
C40 C41 1.516(8) . ?
C40 C42 1.532(7) . ?
C40 C43 1.536(7) . ?
F1 C207 1.315(6) . ?
F2 C207 1.277(5) . ?
F3 C207 1.300(6) . ?
F4 C208 1.368(5) . ?
F4A C208 1.345(6) . ?
F5 C208 1.326(5) . ?
F5A C208 1.365(6) . ?
F6 C208 1.288(5) . ?
F6A C208 1.283(6) . ?
F7 C215 1.298(5) . ?
F8 C215 1.324(5) . ?
F9 C215 1.309(5) . ?
F10 C216 1.275(6) . ?
F11 C216 1.317(5) . ?
F12 C216 1.330(6) . ?
F13 C223 1.351(6) . ?
F14 C223 1.323(5) . ?
F15 C223 1.309(5) . ?
F16 C224 1.324(4) . ?
F17 C224 1.295(4) . ?
F18 C224 1.325(5) . ?
F19 C231 1.306(5) . ?
F19A C231 1.311(6) . ?
F20 C231 1.338(4) . ?
F20A C231 1.330(6) . ?
F21 C231 1.308(4) . ?
F21A C231 1.299(6) . ?
F22 C232 1.309(5) . ?
F22A C232 1.326(5) . ?
F23 C232 1.281(5) . ?
F23A C232 1.275(5) . ?
F24 C232 1.347(5) . ?
F24A C232 1.330(5) . ?
C201 C202 1.400(5) . ?
C201 C206 1.400(4) . ?
C201 B200 1.647(4) . ?
C202 C203 1.392(5) . ?
C203 C204 1.376(5) . ?
C203 C207 1.501(5) . ?
C204 C205 1.386(5) . ?
C205 C206 1.389(4) . ?
C205 C208 1.497(5) . ?
C209 C210 1.405(5) . ?
C209 C214 1.405(4) . ?
C209 B200 1.639(5) . ?
C210 C211 1.389(5) . ?
C211 C212 1.390(5) . ?
C211 C215 1.491(5) . ?
C212 C213 1.384(5) . ?
C213 C214 1.386(5) . ?
C213 C216 1.500(5) . ?
C217 C218 1.401(5) . ?
C217 C222 1.400(4) . ?
C217 B200 1.647(4) . ?
C218 C219 1.383(5) . ?
C219 C220 1.391(5) . ?
C219 C223 1.504(5) . ?
C220 C221 1.378(5) . ?
C221 C222 1.394(4) . ?
C221 C224 1.497(4) . ?
C225 C226 1.392(5) . ?
C225 C230 1.399(4) . ?
C225 B200 1.647(5) . ?
C226 C227 1.391(5) . ?
C227 C228 1.383(5) . ?
C227 C231 1.496(5) . ?
C228 C229 1.385(5) . ?
C229 C230 1.386(5) . ?
C229 C232 1.498(5) . ?

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
P3 Rh1 P2 161.12(3) . . ?
N20 Rh1 P2 80.60(8) . . ?
N20 Rh1 P3 80.52(8) . . ?
N20 Rh1 C4 152.01(15) . . ?
N20 Rh1 C5 174.49(15) . . ?
C4 Rh1 P2 103.78(12) . . ?
C4 Rh1 P3 93.16(12) . . ?
C4 Rh1 C5 32.80(18) . . ?
C4A Rh1 P2 95.3(5) . . ?
C4A Rh1 P3 103.5(5) . . ?
C4A Rh1 N20 175.1(5) . . ?
C5 Rh1 P2 95.59(13) . . ?
C5 Rh1 P3 103.20(13) . . ?
O26 P2 Rh1 100.30(8) . . ?
O26 P2 C28 98.70(15) . . ?
O26 P2 C32 100.05(17) . . ?
C28 P2 Rh1 120.72(12) . . ?
C32 P2 Rh1 116.43(11) . . ?
C32 P2 C28 114.53(17) . . ?
O27 P3 Rh1 101.21(8) . . ?
O27 P3 C36 99.38(18) . . ?
O27 P3 C40 99.75(17) . . ?
C36 P3 Rh1 116.22(15) . . ?
C36 P3 C40 115.1(2) . . ?
C40 P3 Rh1 119.62(18) . . ?
C21 O26 P2 119.9(2) . . ?
C25 O27 P3 119.4(2) . . ?
C21 N20 Rh1 120.7(2) . . ?
C21 N20 C25 118.0(3) . . ?
C25 N20 Rh1 121.0(2) . . ?
C5 C4 Rh1 75.8(3) . . ?
C5A C4A Rh1 175.5(13) . . ?
C4 C5 Rh1 71.4(3) . . ?
C4 C5 C6 156.2(5) . . ?
C6 C5 Rh1 130.8(3) . . ?
C4A C5A C6A 120.5(11) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C11 120.0 . . ?
C11 C6 C5 120.8(3) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C12 121.5(3) . . ?
C9 C8 C12 118.5(3) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C16 119.8(2) . . ?
C11 C10 C16 120.2(2) . . ?
C10 C11 C6 120.0 . . ?
C7A C6A C5A 119.7(4) . . ?
C7A C6A C11A 120.0 . . ?
C11A C6A C5A 120.2(4) . . ?
C8A C7A C6A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A C12A 119.6(3) . . ?
C9A C8A C12A 120.4(3) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C16A 119.2(3) . . ?
C11A C10A C16A 120.8(3) . . ?
C10A C11A C6A 120.0 . . ?
C8 C12 C13 109.0(4) . . ?
C14 C12 C8 113.4(4) . . ?
C14 C12 C13 107.5(5) . . ?
C14 C12 C15 108.3(5) . . ?
C15 C12 C8 112.5(4) . . ?
C15 C12 C13 105.8(5) . . ?
C8A C12A C13A 108.9(6) . . ?
C14A C12A C8A 110.8(6) . . ?
C14A C12A C13A 107.6(6) . . ?
C15A C12A C8A 111.7(6) . . ?
C15A C12A C13A 108.2(6) . . ?
C15A C12A C14A 109.5(6) . . ?
C10 C16 C18 111.4(4) . . ?
C17 C16 C10 109.1(4) . . ?
C17 C16 C18 108.5(4) . . ?
C19 C16 C10 111.1(4) . . ?
C19 C16 C17 108.1(5) . . ?
C19 C16 C18 108.4(5) . . ?
C10A C16A C17A 110.1(6) . . ?
C10A C16A C19A 110.7(6) . . ?
C18A C16A C10A 111.9(6) . . ?
C18A C16A C17A 108.1(6) . . ?
C18A C16A C19A 108.2(6) . . ?
C19A C16A C17A 107.7(6) . . ?
O26 C21 N20 117.9(3) . . ?
O26 C21 C22 119.6(3) . . ?
N20 C21 C22 122.6(3) . . ?
C21 C22 C23 117.6(3) . . ?
C24 C23 C22 121.2(4) . . ?
C25 C24 C23 117.7(3) . . ?
O27 C25 N20 117.3(3) . . ?
O27 C25 C24 119.9(3) . . ?
N20 C25 C24 122.8(3) . . ?
C29 C28 P2 104.3(3) . . ?
C30 C28 P2 113.5(3) . . ?
C30 C28 C29 110.0(4) . . ?
C30 C28 C31 108.8(4) . . ?
C31 C28 P2 111.0(3) . . ?
C31 C28 C29 109.1(4) . . ?
C33 C32 P2 105.1(3) . . ?
C34 C32 P2 109.0(3) . . ?
C34 C32 C33 109.3(3) . . ?
C34 C32 C35 110.7(4) . . ?
C35 C32 P2 113.8(3) . . ?
C35 C32 C33 108.7(4) . . ?
C37 C36 P3 105.0(3) . . ?
C37 C36 C38 108.8(4) . . ?
C37 C36 C39 108.5(5) . . ?
C38 C36 P3 108.4(4) . . ?
C38 C36 C39 110.2(4) . . ?
C39 C36 P3 115.7(4) . . ?
C41 C40 P3 105.5(3) . . ?
C41 C40 C42 109.1(6) . . ?
C41 C40 C43 109.6(5) . . ?
C42 C40 P3 114.0(4) . . ?
C42 C40 C43 109.1(5) . . ?
C43 C40 P3 109.5(4) . . ?
C202 C201 C206 115.7(3) . . ?
C202 C201 B200 123.3(3) . . ?
C206 C201 B200 121.0(3) . . ?
C203 C202 C201 122.1(3) . . ?
C202 C203 C207 120.5(3) . . ?
C204 C203 C202 120.9(3) . . ?
C204 C203 C207 118.6(3) . . ?
C203 C204 C205 118.4(3) . . ?
C204 C205 C206 120.7(3) . . ?
C204 C205 C208 119.3(3) . . ?
C206 C205 C208 120.0(3) . . ?
C205 C206 C201 122.3(3) . . ?
F1 C207 C203 112.0(4) . . ?
F2 C207 F1 105.7(4) . . ?
F2 C207 F3 107.8(5) . . ?
F2 C207 C203 115.2(3) . . ?
F3 C207 F1 102.9(4) . . ?
F3 C207 C203 112.4(4) . . ?
F4 C208 C205 109.0(4) . . ?
F4A C208 F5A 102.1(5) . . ?
F4A C208 C205 111.6(4) . . ?
F5 C208 F4 102.9(4) . . ?
F5 C208 C205 111.4(3) . . ?
F5A C208 C205 109.7(5) . . ?
F6 C208 F4 107.7(4) . . ?
F6 C208 F5 109.8(5) . . ?
F6 C208 C205 115.1(3) . . ?
F6A C208 F4A 108.0(5) . . ?
F6A C208 F5A 106.1(5) . . ?
F6A C208 C205 118.0(5) . . ?
C210 C209 C214 115.2(3) . . ?
C210 C209 B200 121.2(3) . . ?
C214 C209 B200 123.5(3) . . ?
C211 C210 C209 122.4(3) . . ?
C210 C211 C212 121.0(3) . . ?
C210 C211 C215 120.8(3) . . ?
C212 C211 C215 118.2(3) . . ?
C213 C212 C211 117.7(3) . . ?
C212 C213 C214 121.2(3) . . ?
C212 C213 C216 119.7(4) . . ?
C214 C213 C216 119.2(3) . . ?
C213 C214 C209 122.5(3) . . ?
F7 C215 F8 104.8(4) . . ?
F7 C215 F9 105.7(4) . . ?
F7 C215 C211 113.0(4) . . ?
F8 C215 C211 113.2(3) . . ?
F9 C215 F8 104.7(4) . . ?
F9 C215 C211 114.5(4) . . ?
F10 C216 F11 107.6(4) . . ?
F10 C216 F12 108.5(5) . . ?
F10 C216 C213 114.2(4) . . ?
F11 C216 F12 101.9(4) . . ?
F11 C216 C213 111.9(4) . . ?
F12 C216 C213 112.0(4) . . ?
C218 C217 B200 120.5(3) . . ?
C222 C217 C218 115.4(3) . . ?
C222 C217 B200 123.9(3) . . ?
C219 C218 C217 122.5(3) . . ?
C218 C219 C220 120.8(3) . . ?
C218 C219 C223 120.6(3) . . ?
C220 C219 C223 118.6(3) . . ?
C221 C220 C219 118.2(3) . . ?
C220 C221 C222 120.7(3) . . ?
C220 C221 C224 119.5(3) . . ?
C222 C221 C224 119.8(3) . . ?
C221 C222 C217 122.4(3) . . ?
F13 C223 C219 112.7(4) . . ?
F14 C223 F13 104.2(3) . . ?
F14 C223 C219 111.7(4) . . ?
F15 C223 F13 105.3(4) . . ?
F15 C223 F14 108.9(4) . . ?
F15 C223 C219 113.5(3) . . ?
F16 C224 F18 103.9(3) . . ?
F16 C224 C221 113.1(3) . . ?
F17 C224 F16 107.5(3) . . ?
F17 C224 F18 106.0(4) . . ?
F17 C224 C221 113.0(3) . . ?
F18 C224 C221 112.7(3) . . ?
C226 C225 C230 115.4(3) . . ?
C226 C225 B200 123.2(3) . . ?
C230 C225 B200 121.3(3) . . ?
C227 C226 C225 122.5(3) . . ?
C226 C227 C231 119.0(3) . . ?
C228 C227 C226 120.9(3) . . ?
C228 C227 C231 120.1(3) . . ?
C227 C228 C229 117.7(3) . . ?
C228 C229 C230 120.9(3) . . ?
C228 C229 C232 120.1(3) . . ?
C230 C229 C232 118.9(3) . . ?
C229 C230 C225 122.4(3) . . ?
F19 C231 F20 104.7(4) . . ?
F19 C231 F21 108.7(4) . . ?
F19 C231 C227 112.9(3) . . ?
F19A C231 F20A 104.6(6) . . ?
F19A C231 C227 112.9(5) . . ?
F20 C231 C227 112.3(3) . . ?
F20A C231 C227 111.5(5) . . ?
F21 C231 F20 104.0(4) . . ?
F21 C231 C227 113.5(3) . . ?
F21A C231 F19A 107.1(6) . . ?
F21A C231 F20A 106.4(6) . . ?
F21A C231 C227 113.7(5) . . ?
F22 C232 F24 101.8(4) . . ?
F22 C232 C229 113.9(3) . . ?
F22A C232 F24A 102.3(4) . . ?
F22A C232 C229 112.5(4) . . ?
F23 C232 F22 109.8(4) . . ?
F23 C232 F24 105.5(5) . . ?
F23 C232 C229 113.8(4) . . ?
F23A C232 F22A 107.1(5) . . ?
F23A C232 F24A 108.1(5) . . ?
F23A C232 C229 114.6(4) . . ?
F24 C232 C229 111.0(3) . . ?
F24A C232 C229 111.4(4) . . ?
C201 B200 C217 111.2(2) . . ?
C201 B200 C225 110.7(2) . . ?
C209 B200 C201 105.8(3) . . ?
C209 B200 C217 112.7(2) . . ?
C209 B200 C225 112.3(3) . . ?
C217 B200 C225 104.2(3) . . ?

_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 1.696
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# 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_0454abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886659'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNPtBu)OH2][BArF4].H2O
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0454abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0454abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        56% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0454abc18s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )         4% Note  
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C23 H45 N O P2 Rh, C32 H12 B F24, H2 O'
_chemical_formula_sum            'C55 H59 B F24 N O2 P2 Rh'
_chemical_formula_weight         1397.69
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.31003(11)
_cell_length_b                   13.31003(11)
_cell_length_c                   35.1489(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6226.86(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32590
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5260
_cell_measurement_theta_min      3.1060
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
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    1.491
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-C6H4F2-pentane at 293 K'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            78409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.574
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00   1.00   1.00    9.07    --  -23.00 -37.00  30.00   98
  2  ω    -52.00  57.00   1.00    9.07    --   24.41 -77.00 -30.00  109
  3  ω     -4.00  98.00   1.00    9.07    --   24.41  57.00-120.00  102
  4  ω     35.00  83.00   1.00    9.07    --   24.41 178.00 -30.00   48
  5  ω    -50.00  49.00   1.00    9.07    --   24.41 -37.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224764000
_diffrn_orient_matrix_UB_12      0.0100109000
_diffrn_orient_matrix_UB_13      -0.0179013000
_diffrn_orient_matrix_UB_21      0.0387428000
_diffrn_orient_matrix_UB_22      0.0349019000
_diffrn_orient_matrix_UB_23      -0.0041789000
_diffrn_orient_matrix_UB_31      0.0288949000
_diffrn_orient_matrix_UB_32      -0.0389872000
_diffrn_orient_matrix_UB_33      -0.0083283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8066
_reflns_number_total             8740
_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 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 3170 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     832
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.230
_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)+(0.0662P)²+6.5370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1345
_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, All O(H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C307-F1A \\sim C307-F2A \\sim
C307-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C203-C207 \\sim C203-C307
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C205-F4 \\sim C205-F5 \\sim C205-F6 \\sim C205-F4A \\sim C205-F5A \\sim
C205-F6A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C208-F4 \\sim C208-F5 \\sim C208-F6 \\sim C308-F4A \\sim C308-F5A \\sim
C308-F6A
 with sigma of 0.01
 C205-C208 \\sim C205-C308
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C316-F10A \\sim C316-F11A \\sim
C316-F12A
 with sigma of 0.01
 C213-C216 \\sim C213-C316
 with sigma of 0.01
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A \\sim F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.01
 C211-F7A \\sim C211-F8A \\sim C211-F9A \\sim C211-F7 \\sim C211-F8 \\sim
C211-F9
 with sigma of 0.01
 C215-F7A \\sim C215-F8A \\sim C215-F9A \\sim C315-F7 \\sim C315-F8 \\sim
C315-F9
 with sigma of 0.01
 C211-C215 \\sim C211-C315
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F10 \\sim F8A \\sim F1 \\sim F7A \\sim F1A \\sim F9A \\sim F2 \\sim F6 \\sim
F2A \\sim F7 \\sim F3 \\sim F8 \\sim F3A \\sim F9 \\sim F4 \\sim F12 \\sim F5
\\sim F11 \\sim F4A \\sim F5A \\sim F6A \\sim F11A \\sim F10A \\sim F12A \\sim
C307 \\sim C207 \\sim C208 \\sim C308 \\sim C216 \\sim C316 \\sim C215 \\sim
C315: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F10) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(C307) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C308) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C316) \\sim Ueq, Uanis(C215) \\sim Ueq,
Uanis(C315) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C307) = Uanis(C207)
Uanis(C308) = Uanis(C208)
Uanis(C316) = Uanis(C216)
Uanis(C215) = Uanis(C315)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C307)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C207)=FVAR(1)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=Sof(C315)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C215)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C308)=1-FVAR(3)
 Sof(F6)=Sof(F4)=Sof(F5)=Sof(C208)=FVAR(3)
 Sof(F11A)=Sof(F10A)=Sof(F12A)=Sof(C316)=1-FVAR(4)
 Sof(F10)=Sof(F12)=Sof(F11)=Sof(C216)=FVAR(4)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) O5(0.5) H5A(0.5) H5B(0.5)
5.a Free rotating group:
 O5(H5A,H5B)
5.b Rotating group:
 O4(H4A,H4B)
5.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
5.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C212(H212), C210(H210), C202(H202), C204(H204),
 C214(H214), C206(H206)
5.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.51034(2) 0.51034(2) 0.5000 0.03013(12) Uani 1 2 d S T P . .
P2 P 0.62549(9) 0.41708(8) 0.53183(3) 0.0322(2) Uani 1 1 d . . . . .
O4 O 0.4071(10) 0.3883(10) 0.4909(3) 0.062(4) Uani 0.5 1 d . . . A -1
H4A H 0.3481 0.4061 0.4761 0.093 Uiso 0.5 1 d GR . . A -1
H4B H 0.3746 0.3639 0.5137 0.093 Uiso 0.5 1 d GR . . A -1
N20 N 0.6169(3) 0.6169(3) 0.5000 0.0343(10) Uani 1 2 d S T P A .
C21 C 0.7129(4) 0.5945(4) 0.50894(17) 0.0487(12) Uani 1 1 d . . . . .
C22 C 0.7887(5) 0.6663(6) 0.5087(3) 0.079(2) Uani 1 1 d . . . . .
H22 H 0.8559 0.6477 0.5145 0.095 Uiso 1 1 calc R . . . .
C23 C 0.7656(4) 0.7656(4) 0.5000 0.088(4) Uani 1 2 d S T P . .
H23 H 0.8161 0.8161 0.5000 0.106 Uiso 1 2 calc RS T P . .
C26 C 0.7392(3) 0.4866(4) 0.51766(16) 0.0477(11) Uani 1 1 d . . . . .
H26A H 0.7892 0.4842 0.5385 0.057 Uiso 1 1 calc R . . . .
H26B H 0.7693 0.4548 0.4949 0.057 Uiso 1 1 calc R . . . .
C28 C 0.6211(5) 0.4265(5) 0.58452(13) 0.0562(15) Uani 1 1 d . . . . .
C29 C 0.6341(8) 0.5378(6) 0.59457(17) 0.082(3) Uani 1 1 d . . . . .
H29A H 0.7031 0.5587 0.5889 0.123 Uiso 1 1 calc GR . . . .
H29B H 0.6204 0.5477 0.6217 0.123 Uiso 1 1 calc GR . . . .
H29C H 0.5870 0.5782 0.5795 0.123 Uiso 1 1 calc GR . . . .
C30 C 0.6982(6) 0.3635(6) 0.60605(16) 0.0679(19) Uani 1 1 d . . . . .
H30A H 0.6841 0.2920 0.6020 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.6942 0.3789 0.6333 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.7657 0.3791 0.5967 0.102 Uiso 1 1 calc GR . . . .
C31 C 0.5161(6) 0.3969(7) 0.5973(2) 0.086(3) Uani 1 1 d . . . . .
H31A H 0.4675 0.4464 0.5880 0.129 Uiso 1 1 calc GR . . . .
H31B H 0.5138 0.3947 0.6252 0.129 Uiso 1 1 calc GR . . . .
H31C H 0.4994 0.3305 0.5871 0.129 Uiso 1 1 calc GR . . . .
C32 C 0.6520(5) 0.2871(4) 0.51478(16) 0.0484(13) Uani 1 1 d . . . . .
C33 C 0.6366(8) 0.2907(5) 0.47142(18) 0.084(3) Uani 1 1 d . . . . .
H33A H 0.5695 0.3170 0.4658 0.127 Uiso 1 1 calc GR . . . .
H33B H 0.6432 0.2229 0.4609 0.127 Uiso 1 1 calc GR . . . .
H33C H 0.6874 0.3346 0.4600 0.127 Uiso 1 1 calc GR . . . .
C34 C 0.5761(6) 0.2136(4) 0.5312(3) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.5820 0.2127 0.5590 0.117 Uiso 1 1 calc GR . . . .
H34B H 0.5893 0.1462 0.5211 0.117 Uiso 1 1 calc GR . . . .
H34C H 0.5081 0.2346 0.5240 0.117 Uiso 1 1 calc GR . . . .
C35 C 0.7577(5) 0.2490(5) 0.52313(17) 0.0588(15) Uani 1 1 d . . . . .
H35A H 0.8070 0.2938 0.5112 0.088 Uiso 1 1 calc GR . . . .
H35B H 0.7655 0.1810 0.5129 0.088 Uiso 1 1 calc GR . . . .
H35C H 0.7687 0.2479 0.5507 0.088 Uiso 1 1 calc GR . . . .
F10 F 0.5977(4) 0.7196(4) 0.86377(19) 0.0741(18) Uani 0.768(9) 1 d D U . B 1
F8A F 0.1924(8) 0.5159(9) 0.8696(3) 0.093(3) Uani 0.442(9) 1 d D U . C 2
F1 F 0.4696(6) 0.1825(5) 0.64643(15) 0.074(2) Uani 0.583(8) 1 d D U . D 1
F7A F 0.2388(6) 0.3809(5) 0.8461(3) 0.055(2) Uani 0.442(9) 1 d D U . C 2
F1A F 0.6048(8) 0.0491(7) 0.6814(3) 0.087(3) Uani 0.417(8) 1 d D U . D 2
F9A F 0.1597(7) 0.4816(10) 0.8121(3) 0.088(4) Uani 0.442(9) 1 d D U . C 2
F2 F 0.6215(6) 0.1492(8) 0.6576(3) 0.108(3) Uani 0.583(8) 1 d D U . D 1
F6 F 0.4316(6) 0.1686(4) 0.83951(16) 0.086(2) Uani 0.776(9) 1 d D U . E 1
F2A F 0.4549(8) 0.0757(9) 0.6660(3) 0.097(4) Uani 0.417(8) 1 d D U . D 2
F7 F 0.1617(4) 0.5676(6) 0.8474(2) 0.069(2) Uani 0.558(9) 1 d D U . C 1
F3 F 0.5087(8) 0.0434(4) 0.6720(2) 0.089(3) Uani 0.583(8) 1 d D U . D 1
F8 F 0.1696(4) 0.4699(6) 0.8005(2) 0.0515(18) Uani 0.558(9) 1 d D U . C 1
F3A F 0.5717(10) 0.1768(7) 0.6478(2) 0.069(3) Uani 0.417(8) 1 d D U . D 2
F9 F 0.2157(7) 0.4189(7) 0.8539(3) 0.096(3) Uani 0.558(9) 1 d D U . C 1
F4 F 0.5685(5) 0.0931(6) 0.83105(17) 0.094(2) Uani 0.776(9) 1 d D U . E 1
F12 F 0.5056(6) 0.8141(3) 0.83069(18) 0.093(2) Uani 0.768(9) 1 d D U . B 1
F5 F 0.4329(6) 0.0333(4) 0.80682(16) 0.086(2) Uani 0.776(9) 1 d D U . E 1
F11 F 0.4511(5) 0.7638(5) 0.88365(18) 0.081(2) Uani 0.768(9) 1 d D U . B 1
O5 O 0.2953(12) 0.2914(12) 0.5464(6) 0.131(6) Uani 0.5 1 d . . . . .
H5A H 0.2812 0.2687 0.5238 0.197 Uiso 0.5 1 d G . . . .
H5B H 0.3169 0.2392 0.5588 0.197 Uiso 0.5 1 d G . . . .
C307 C 0.5394(8) 0.1230(8) 0.6766(3) 0.0629(17) Uani 0.417(8) 1 d D U . D 2
C212 C 0.3623(3) 0.6125(4) 0.84392(14) 0.0420(10) Uani 1 1 d . . . . .
H212 H 0.3240 0.6453 0.8630 0.050 Uiso 1 1 calc R . . . .
C201 C 0.5211(3) 0.3418(2) 0.74797(11) 0.0248(6) Uani 1 1 d . . . . .
C210 C 0.3809(3) 0.4814(3) 0.79673(12) 0.0317(8) Uani 1 1 d . . . . .
H210 H 0.3527 0.4250 0.7840 0.038 Uiso 1 1 calc R . . . .
C202 C 0.5319(4) 0.2895(3) 0.71372(12) 0.0371(10) Uani 1 1 d . . . . .
H202 H 0.5442 0.3264 0.6911 0.045 Uiso 1 1 calc R . . . .
C215 C 0.2300(6) 0.4781(6) 0.8384(2) 0.0497(16) Uani 0.558(9) 1 d D U . C 1
C203 C 0.5252(4) 0.1851(3) 0.71163(14) 0.0460(13) Uani 1 1 d D . . . .
C209 C 0.4772(2) 0.5140(3) 0.78645(9) 0.0238(6) Uani 1 1 d . . . . .
C204 C 0.5123(4) 0.1281(3) 0.74449(15) 0.0483(12) Uani 1 1 d . . . . .
H204 H 0.5117 0.0568 0.7435 0.058 Uiso 1 1 calc R . . . .
C211 C 0.3253(3) 0.5291(4) 0.82500(13) 0.0422(11) Uani 1 1 d D . . . .
C205 C 0.5006(4) 0.1778(3) 0.77840(13) 0.0399(10) Uani 1 1 d D . . . .
C214 C 0.5125(3) 0.5981(3) 0.80560(11) 0.0282(7) Uani 1 1 d . . . . .
H214 H 0.5769 0.6239 0.7992 0.034 Uiso 1 1 calc R . . . .
C206 C 0.5056(4) 0.2825(3) 0.78027(11) 0.0313(8) Uani 1 1 d . . . . .
H206 H 0.4982 0.3145 0.8043 0.038 Uiso 1 1 calc R . . . .
C216 C 0.5030(5) 0.7349(5) 0.85325(18) 0.0545(13) Uani 0.768(9) 1 d D U . B 1
C207 C 0.5299(7) 0.1401(6) 0.6719(2) 0.0629(17) Uani 0.583(8) 1 d D U . D 1
C208 C 0.4834(5) 0.1179(5) 0.81399(19) 0.0583(13) Uani 0.776(9) 1 d D U . E 1
C213 C 0.4565(3) 0.6461(3) 0.83401(13) 0.0368(10) Uani 1 1 d D . . . .
B200 B 0.5362(2) 0.4638(2) 0.7500 0.0202(9) Uani 1 2 d S T P . .
F4A F 0.3758(11) 0.1318(15) 0.8226(5) 0.086(5) Uani 0.224(9) 1 d D U . E 2
F5A F 0.5238(17) 0.1465(15) 0.8435(3) 0.079(5) Uani 0.224(9) 1 d D U . E 2
F6A F 0.4869(15) 0.0221(8) 0.8088(5) 0.065(4) Uani 0.224(9) 1 d D U . E 2
F11A F 0.5816(10) 0.7650(11) 0.8451(5) 0.054(4) Uani 0.232(9) 1 d D U . B 2
F10A F 0.4325(14) 0.8167(8) 0.8489(6) 0.090(5) Uani 0.232(9) 1 d D U . B 2
F12A F 0.4914(14) 0.7240(12) 0.8923(3) 0.067(4) Uani 0.232(9) 1 d D U . B 2
C308 C 0.4710(10) 0.1197(10) 0.8133(3) 0.0583(13) Uani 0.224(9) 1 d D U . E 2
C315 C 0.2175(6) 0.4988(7) 0.8312(3) 0.0497(16) Uani 0.442(9) 1 d D U . C 2
C316 C 0.4899(9) 0.7373(9) 0.8548(3) 0.0545(13) Uani 0.232(9) 1 d D U . 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 P2 2.2674(10) 7_556 ?
Rh1 P2 2.2675(10) . ?
Rh1 O4 2.152(7) . ?
Rh1 N20 2.006(5) . ?
P2 C26 1.843(5) . ?
P2 C28 1.857(5) . ?
P2 C32 1.865(5) . ?
N20 C21 1.349(6) 7_556 ?
N20 C21 1.349(6) . ?
C21 C22 1.389(8) . ?
C21 C26 1.510(8) . ?
C22 C23 1.391(9) . ?
C23 C22 1.391(9) 7_556 ?
C28 C29 1.533(9) . ?
C28 C30 1.527(8) . ?
C28 C31 1.520(10) . ?
C32 C33 1.539(8) . ?
C32 C34 1.520(10) . ?
C32 C35 1.524(7) . ?
F10 C216 1.329(7) . ?
F8A C315 1.408(12) . ?
F1 C207 1.327(8) . ?
F7A C315 1.678(12) . ?
F1A C307 1.324(9) . ?
F9A C315 1.047(13) . ?
F2 C207 1.324(8) . ?
F6 C208 1.317(7) . ?
F2A C307 1.342(9) . ?
F7 C215 1.531(11) . ?
F3 C207 1.317(8) . ?
F8 C215 1.562(11) . ?
F3A C307 1.310(9) . ?
F9 C215 0.976(12) . ?
F4 C208 1.323(7) . ?
F12 C216 1.320(7) . ?
F5 C208 1.336(7) . ?
F11 C216 1.329(7) . ?
C307 C203 1.496(11) . ?
C212 C211 1.384(6) . ?
C212 C213 1.377(6) . ?
C201 C202 1.398(6) . ?
C201 C206 1.398(5) . ?
C201 B200 1.639(4) . ?
C210 C209 1.401(5) . ?
C210 C211 1.393(5) . ?
C202 C203 1.394(6) . ?
C215 C211 1.514(9) . ?
C203 C204 1.392(7) . ?
C203 C207 1.521(9) . ?
C209 C214 1.388(5) . ?
C209 B200 1.644(4) . ?
C204 C205 1.372(7) . ?
C211 C315 1.506(10) . ?
C205 C206 1.397(5) . ?
C205 C208 1.501(7) . ?
C205 C308 1.502(12) . ?
C214 C213 1.400(6) . ?
C216 C213 1.495(7) . ?
C213 C316 1.486(11) . ?
B200 C201 1.639(4) 8_666 ?
B200 C209 1.644(4) 8_666 ?
F4A C308 1.318(10) . ?
F5A C308 1.322(10) . ?
F6A C308 1.325(10) . ?
F11A C316 1.319(10) . ?
F10A C316 1.321(10) . ?
F12A C316 1.329(10) . ?

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 P2 169.58(7) 7_556 . ?
O4 Rh1 P2 95.3(5) . . ?
O4 Rh1 P2 95.0(5) . 7_556 ?
N20 Rh1 P2 84.79(3) . 7_556 ?
N20 Rh1 P2 84.79(3) . . ?
N20 Rh1 O4 170.2(3) . . ?
C26 P2 Rh1 98.46(16) . . ?
C26 P2 C28 105.2(3) . . ?
C26 P2 C32 102.9(3) . . ?
C28 P2 Rh1 115.69(18) . . ?
C28 P2 C32 112.9(3) . . ?
C32 P2 Rh1 118.51(17) . . ?
C21 N20 Rh1 120.9(3) . . ?
C21 N20 Rh1 120.9(3) 7_556 . ?
C21 N20 C21 118.2(6) . 7_556 ?
N20 C21 C22 122.3(6) . . ?
N20 C21 C26 118.5(5) . . ?
C22 C21 C26 119.2(5) . . ?
C21 C22 C23 119.7(6) . . ?
C22 C23 C22 117.9(8) . 7_556 ?
C21 C26 P2 110.0(3) . . ?
C29 C28 P2 107.0(4) . . ?
C30 C28 P2 115.8(4) . . ?
C30 C28 C29 109.9(6) . . ?
C31 C28 P2 107.9(5) . . ?
C31 C28 C29 106.6(6) . . ?
C31 C28 C30 109.2(5) . . ?
C33 C32 P2 105.3(4) . . ?
C34 C32 P2 110.4(4) . . ?
C34 C32 C33 107.9(6) . . ?
C34 C32 C35 109.1(5) . . ?
C35 C32 P2 114.9(4) . . ?
C35 C32 C33 108.9(5) . . ?
F1A C307 F2A 103.8(8) . . ?
F1A C307 C203 112.8(7) . . ?
F2A C307 C203 112.4(8) . . ?
F3A C307 F1A 106.8(8) . . ?
F3A C307 F2A 108.6(8) . . ?
F3A C307 C203 112.0(7) . . ?
C213 C212 C211 117.6(4) . . ?
C202 C201 B200 121.2(3) . . ?
C206 C201 C202 115.7(3) . . ?
C206 C201 B200 122.8(3) . . ?
C211 C210 C209 121.9(4) . . ?
C203 C202 C201 122.3(4) . . ?
F7 C215 F8 85.7(6) . . ?
F9 C215 F7 113.4(8) . . ?
F9 C215 F8 108.7(9) . . ?
F9 C215 C211 134.4(10) . . ?
C211 C215 F7 102.3(6) . . ?
C211 C215 F8 101.3(6) . . ?
C202 C203 C307 125.8(5) . . ?
C202 C203 C207 116.0(5) . . ?
C204 C203 C307 113.5(5) . . ?
C204 C203 C202 120.4(4) . . ?
C204 C203 C207 123.6(5) . . ?
C210 C209 B200 120.8(3) . . ?
C214 C209 C210 115.8(3) . . ?
C214 C209 B200 122.9(3) . . ?
C205 C204 C203 118.2(4) . . ?
C212 C211 C210 121.3(4) . . ?
C212 C211 C215 120.5(4) . . ?
C212 C211 C315 118.9(5) . . ?
C210 C211 C215 117.6(5) . . ?
C210 C211 C315 119.2(5) . . ?
C204 C205 C206 121.1(4) . . ?
C204 C205 C208 119.1(4) . . ?
C204 C205 C308 119.4(6) . . ?
C206 C205 C208 119.8(4) . . ?
C206 C205 C308 119.2(6) . . ?
C209 C214 C213 122.2(4) . . ?
C205 C206 C201 122.1(4) . . ?
F10 C216 C213 113.4(5) . . ?
F12 C216 F10 105.3(6) . . ?
F12 C216 F11 105.4(6) . . ?
F12 C216 C213 111.8(5) . . ?
F11 C216 F10 108.2(6) . . ?
F11 C216 C213 112.2(5) . . ?
F1 C207 C203 115.3(6) . . ?
F2 C207 F1 105.1(7) . . ?
F2 C207 C203 110.5(7) . . ?
F3 C207 F1 106.8(7) . . ?
F3 C207 F2 106.7(7) . . ?
F3 C207 C203 111.9(6) . . ?
F6 C208 F4 105.5(6) . . ?
F6 C208 F5 107.2(6) . . ?
F6 C208 C205 112.1(5) . . ?
F4 C208 F5 107.8(6) . . ?
F4 C208 C205 112.3(6) . . ?
F5 C208 C205 111.5(5) . . ?
C212 C213 C214 121.2(4) . . ?
C212 C213 C216 121.2(4) . . ?
C212 C213 C316 114.4(6) . . ?
C214 C213 C216 117.6(4) . . ?
C214 C213 C316 124.4(6) . . ?
C201 B200 C201 104.1(4) 8_666 . ?
C201 B200 C209 112.24(17) . . ?
C201 B200 C209 112.24(18) 8_666 8_666 ?
C201 B200 C209 112.93(18) . 8_666 ?
C201 B200 C209 112.94(18) 8_666 . ?
C209 B200 C209 102.7(3) . 8_666 ?
F4A C308 C205 113.1(9) . . ?
F4A C308 F5A 106.2(9) . . ?
F4A C308 F6A 107.6(9) . . ?
F5A C308 C205 112.2(9) . . ?
F5A C308 F6A 106.0(9) . . ?
F6A C308 C205 111.4(9) . . ?
F8A C315 F7A 83.9(7) . . ?
F8A C315 C211 108.8(7) . . ?
F9A C315 F8A 118.3(10) . . ?
F9A C315 F7A 96.9(10) . . ?
F9A C315 C211 131.7(10) . . ?
C211 C315 F7A 97.8(6) . . ?
F11A C316 C213 112.2(8) . . ?
F11A C316 F10A 105.7(9) . . ?
F11A C316 F12A 106.2(9) . . ?
F10A C316 C213 113.7(9) . . ?
F10A C316 F12A 105.8(9) . . ?
F12A C316 C213 112.6(9) . . ?

_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 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_0310abc17s
_database_code_depnum_ccdc_archive 'CCDC 1886661'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNPtBu)CCHtBu][BArF4] (Z\^a\/E? = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0310abc17s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         47 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT094_0310abc17s          
; 
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.11 Report 
RESPONSE: 
The solution contains a number of Fourier in close proximity to both 
independent Rh atoms (6x, 0.8 - 2.4 eA-3) that are attributed to 
Fourier truncation errors.   
;

_vrf_PLAT301_0310abc17s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        26% Note  
PROBLEM: Main Residue  Disorder ..............(Resd  2  )        23% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0310abc17s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )        18% Note   
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )        18% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C29 H53 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C61 H65 B F24 N P2 Rh'
_chemical_formula_weight         1443.80
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.0434(2)
_cell_length_b                   22.7664(4)
_cell_length_c                   23.6858(4)
_cell_angle_alpha                66.4962(17)
_cell_angle_beta                 85.2087(14)
_cell_angle_gamma                87.3998(14)
_cell_volume                     6426.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6040
_cell_measurement_theta_min      3.4910
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            131074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.158
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6093
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00   9.00   1.00   12.50    --  -23.16 -77.00 -30.00  108
  2  ω     -8.00 100.00   1.00   12.50    --   24.25  77.00 -90.00  108
  3  ω    -20.00  65.00   1.00   12.50    --   24.25 -99.00  30.00   85
  4  ω    -20.00  65.00   1.00   12.50    --   24.25 -99.00 150.00   85
  5  ω     -4.00  97.00   1.00   12.50    --   24.25  57.00-180.00  101
  6  ω    -56.00  65.00   1.00   12.50    --   24.25 -19.00   0.00  121
  7  ω    -47.00  51.00   1.00   12.50    --  -23.16  37.00 -90.00   98
  8  ω   -110.00 -55.00   1.00   12.50    --  -23.16 178.00-180.00   55
  9  ω    -20.00  13.00   1.00   12.50    --   24.25 -99.00-150.00   33
 10  ω      0.00  99.00   1.00   12.50    --   24.25  37.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051081000
_diffrn_orient_matrix_UB_12      -0.0337822000
_diffrn_orient_matrix_UB_13      0.0129614000
_diffrn_orient_matrix_UB_21      -0.0372889000
_diffrn_orient_matrix_UB_22      0.0026736000
_diffrn_orient_matrix_UB_23      -0.0210761000
_diffrn_orient_matrix_UB_31      0.0395211000
_diffrn_orient_matrix_UB_32      -0.0024628000
_diffrn_orient_matrix_UB_33      -0.0214396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23191
_reflns_number_total             28326
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1992
_refine_ls_number_reflns         28326
_refine_ls_number_restraints     1966
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+9.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1276
_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. Restrained distances
 C7-C6 \\sim C8A-C6A \\sim C9-C6 \\sim C9A-C6A \\sim C8-C6 \\sim C7A-C6A \\sim
C17-C16 \\sim C18A-C16A ~
 C19-C16 \\sim C19A-C16A \\sim C18-C16 \\sim C17A-C16A
 with sigma of 0.015
 C7-C8 \\sim C8-C9 \\sim C9-C7 \\sim C7A-C8A \\sim C8A-C9A \\sim C9A-C7A \\sim
C17-C18 \\sim C18-C19 \\sim C19-
 C17 \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C17A
 with sigma of 0.015
 C7-C5 \\sim C8A-C5A \\sim C9-C5 \\sim C9A-C5A \\sim C8-C5 \\sim C7A-C5A \\sim
C17-C15 \\sim C18A-C15A ~
 C19-C15 \\sim C19A-C15A \\sim C18-C15 \\sim C17A-C15A
 with sigma of 0.015
 Rh1-C4 \\sim Rh1-C4A \\sim Rh11-C14 \\sim Rh11-C14A
 with sigma of 0.005
 C4-C5 \\sim C4A-C5A \\sim C14-C15 \\sim C14A-C15A
 with sigma of 0.005
 C208-F104 \\sim C208-F105 \\sim C208-F106 \\sim C208-F204 \\sim C208-F205
\\sim C208-F206
 with sigma of 0.01
 F104-F105 \\sim F105-F106 \\sim F106-F104 \\sim F204-F205 \\sim F205-F206
\\sim F206-F204
 with sigma of 0.01
 C205-F104 \\sim C205-F105 \\sim C205-F106 \\sim C205-F204 \\sim C205-F205
\\sim C205-F206
 with sigma of 0.01
 C215-F107 \\sim C215-F108 \\sim C215-F109 \\sim C215-F207 \\sim C215-F208
\\sim C215-F209
 with sigma of 0.01
 F107-F108 \\sim F108-F109 \\sim F109-F107 \\sim F207-F208 \\sim F208-F209
\\sim F209-F207
 with sigma of 0.01
 C211-F107 \\sim C211-F108 \\sim C211-F109 \\sim C211-F207 \\sim C211-F208
\\sim C211-F209
 with sigma of 0.01
 C223-F113 \\sim C223-F114 \\sim C223-F115 \\sim C223-F213 \\sim C223-F214
\\sim C223-F215
 with sigma of 0.01
 F113-F114 \\sim F114-F115 \\sim F115-F113 \\sim F213-F214 \\sim F214-F215
\\sim F215-F213
 with sigma of 0.01
 C219-F113 \\sim C219-F114 \\sim C219-F115 \\sim C219-F213 \\sim C219-F214
\\sim C219-F215
 with sigma of 0.01
 C407-F301 \\sim C407-F302 \\sim C407-F303 \\sim C407-F401 \\sim C407-F402
\\sim C407-F403
 with sigma of 0.01
 F301-F302 \\sim F302-F303 \\sim F303-F301 \\sim F401-F402 \\sim F402-F403
\\sim F403-F401
 with sigma of 0.01
 C403-F301 \\sim C403-F302 \\sim C403-F303 \\sim C403-F401 \\sim C403-F402
\\sim C403-F403
 with sigma of 0.01
 C408-F304 \\sim C408-F305 \\sim C408-F306 \\sim C408-F404 \\sim C408-F405
\\sim C408-F406
 with sigma of 0.01
 F304-F305 \\sim F305-F306 \\sim F306-F304 \\sim F404-F405 \\sim F405-F406
\\sim F406-F404
 with sigma of 0.01
 C405-F304 \\sim C405-F305 \\sim C405-F306 \\sim C405-F404 \\sim C405-F405
\\sim C405-F406
 with sigma of 0.01
 C415-F307 \\sim C415-F308 \\sim C415-F309 \\sim C415-F407 \\sim C415-F408
\\sim C415-F409
 with sigma of 0.01
 F307-F308 \\sim F308-F309 \\sim F309-F307 \\sim F407-F408 \\sim F408-F409
\\sim F409-F407
 with sigma of 0.01
 C411-F307 \\sim C411-F308 \\sim C411-F309 \\sim C411-F407 \\sim C411-F408
\\sim C411-F409
 with sigma of 0.01
 C416-F310 \\sim C416-F311 \\sim C416-F312 \\sim C416-F410 \\sim C416-F411
\\sim C416-F412
 with sigma of 0.01
 F310-F311 \\sim F311-F312 \\sim F312-F310 \\sim F410-F411 \\sim F411-F412
\\sim F412-F410
 with sigma of 0.01
 C413-F310 \\sim C413-F311 \\sim C413-F312 \\sim C413-F410 \\sim C413-F411
\\sim C413-F412
 with sigma of 0.01
 C431-F319 \\sim C431-F320 \\sim C431-F321 \\sim C431-F419 \\sim C431-F420
\\sim C431-F421
 with sigma of 0.01
 F319-F320 \\sim F320-F321 \\sim F321-F319 \\sim F419-F420 \\sim F420-F421
\\sim F421-F419
 with sigma of 0.01
 C427-F319 \\sim C427-F320 \\sim C427-F321 \\sim C427-F419 \\sim C427-F420
\\sim C427-F421
 with sigma of 0.01
 C207-F101 \\sim C207-F102 \\sim C207-F103 \\sim C307-F201 \\sim C307-F202
\\sim C307-F203
 with sigma of 0.01
 F101-F102 \\sim F102-F103 \\sim F103-F101 \\sim F201-F202 \\sim F202-F203
\\sim F203-F201
 with sigma of 0.01
 C203-F101 \\sim C203-F102 \\sim C203-F103 \\sim C203-F201 \\sim C203-F202
\\sim C203-F203
 with sigma of 0.01
 C203-C207 \\sim C203-C307
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C9 \\sim C5 \\sim C7 \\sim C8 \\sim C4A \\sim C5A \\sim C6A
\\sim C8A \\sim C9A \\sim C7A \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C19
\\sim C17 \\sim C15A \\sim C14A \\sim C16A \\sim C18A \\sim C17A \\sim C19A
\\sim C207 \\sim C307 \\sim F101 \\sim F102 \\sim F103 \\sim F104 \\sim F105
\\sim F106 \\sim F107 \\sim F108 \\sim F109 \\sim F110 \\sim F111 \\sim F112
\\sim F113 \\sim F114 \\sim F115 \\sim F116 \\sim F117 \\sim F118 \\sim F119
\\sim F120 \\sim F121 \\sim F122 \\sim F123 \\sim F124 \\sim F201 \\sim F202
\\sim F203 \\sim F204 \\sim F205 \\sim F206 \\sim F207 \\sim F208 \\sim F209
\\sim F213 \\sim F214 \\sim F215 \\sim F301 \\sim F302 \\sim F303 \\sim F304
\\sim F305 \\sim F306 \\sim F307 \\sim F308 \\sim F309 \\sim F310 \\sim F311
\\sim F312 \\sim F313 \\sim F314 \\sim F315 \\sim F316 \\sim F317 \\sim F318
\\sim F319 \\sim F320 \\sim F321 \\sim F322 \\sim F323 \\sim F324 \\sim F401
\\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406 \\sim F407 \\sim F408
\\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F419 \\sim F420 \\sim F421:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C307) \\sim Ueq, Uanis(F101) \\sim Ueq,
Uanis(F102) \\sim Ueq, Uanis(F103) \\sim Ueq, Uanis(F104) \\sim Ueq,
Uanis(F105) \\sim Ueq, Uanis(F106) \\sim Ueq, Uanis(F107) \\sim Ueq,
Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq, Uanis(F113) \\sim Ueq,
Uanis(F114) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(F119) \\sim Ueq,
Uanis(F120) \\sim Ueq, Uanis(F121) \\sim Ueq, Uanis(F122) \\sim Ueq,
Uanis(F123) \\sim Ueq, Uanis(F124) \\sim Ueq, Uanis(F201) \\sim Ueq,
Uanis(F202) \\sim Ueq, Uanis(F203) \\sim Ueq, Uanis(F204) \\sim Ueq,
Uanis(F205) \\sim Ueq, Uanis(F206) \\sim Ueq, Uanis(F207) \\sim Ueq,
Uanis(F208) \\sim Ueq, Uanis(F209) \\sim Ueq, Uanis(F213) \\sim Ueq,
Uanis(F214) \\sim Ueq, Uanis(F215) \\sim Ueq, Uanis(F301) \\sim Ueq,
Uanis(F302) \\sim Ueq, Uanis(F303) \\sim Ueq, Uanis(F304) \\sim Ueq,
Uanis(F305) \\sim Ueq, Uanis(F306) \\sim Ueq, Uanis(F307) \\sim Ueq,
Uanis(F308) \\sim Ueq, Uanis(F309) \\sim Ueq, Uanis(F310) \\sim Ueq,
Uanis(F311) \\sim Ueq, Uanis(F312) \\sim Ueq, Uanis(F313) \\sim Ueq,
Uanis(F314) \\sim Ueq, Uanis(F315) \\sim Ueq, Uanis(F316) \\sim Ueq,
Uanis(F317) \\sim Ueq, Uanis(F318) \\sim Ueq, Uanis(F319) \\sim Ueq,
Uanis(F320) \\sim Ueq, Uanis(F321) \\sim Ueq, Uanis(F322) \\sim Ueq,
Uanis(F323) \\sim Ueq, Uanis(F324) \\sim Ueq, Uanis(F401) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C6A) = Uanis(C6)
Uanis(C8A) = Uanis(C9)
Uanis(C16A) = Uanis(C16)
Uanis(C19A) = Uanis(C18)
Uanis(C19) = Uanis(C18A)
Uanis(C207) = Uanis(C307)
4. Others
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(2)
 Sof(F213)=Sof(F214)=Sof(F215)=1-FVAR(3)
 Sof(F113)=Sof(F114)=Sof(F115)=FVAR(3)
 Sof(F201)=Sof(F202)=Sof(F203)=Sof(C307)=1-FVAR(4)
 Sof(F101)=Sof(F102)=Sof(F103)=Sof(C207)=FVAR(4)
 Sof(F207)=Sof(F208)=Sof(F209)=1-FVAR(5)
 Sof(F107)=Sof(F108)=Sof(F109)=FVAR(5)
 Sof(F204)=Sof(F205)=Sof(F206)=1-FVAR(6)
 Sof(F104)=Sof(F105)=Sof(F106)=FVAR(6)
 Sof(F401)=Sof(F402)=Sof(F403)=1-FVAR(7)
 Sof(F301)=Sof(F302)=Sof(F303)=FVAR(7)
 Sof(F404)=Sof(F405)=Sof(F406)=1-FVAR(8)
 Sof(F304)=Sof(F305)=Sof(F306)=FVAR(8)
 Sof(F419)=Sof(F420)=Sof(F421)=1-FVAR(9)
 Sof(F319)=Sof(F320)=Sof(F321)=FVAR(9)
 Sof(F407)=Sof(F408)=Sof(F409)=1-FVAR(10)
 Sof(F307)=Sof(F308)=Sof(F309)=FVAR(10)
 Sof(F410)=Sof(F411)=Sof(F412)=1-FVAR(11)
 Sof(F310)=Sof(F311)=Sof(F312)=FVAR(11)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C126(H12A,H12B), C127(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C5A(H5A), C22(H22), C23(H23), C24(H24), C15(H15), C15A(H15A),
 C122(H122), C123(H123), C124(H124), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC),
 C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
  C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,
 H19C), C19A(H19D,H19E,H19F), C129(H12E,H12F,H12G), C130(H13A,H13B,H13C),
 C131(H13D,H13E,H13F), C133(H13G,H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,
 H13N,H13O), C137(H13P,H13Q,H13R), C138(H13S,H13T,H13U), C139(H13V,H13W,H13X),
 C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 1.24469(2) 0.24281(2) 0.49460(2) 0.02352(6) Uani 1 1 d D . . . .
P2 P 1.08575(6) 0.21447(4) 0.47763(3) 0.02701(15) Uani 1 1 d . . . . .
P3 P 1.41720(6) 0.26010(4) 0.49354(4) 0.02611(15) Uani 1 1 d . . . . .
N20 N 1.29672(18) 0.20249(12) 0.43062(11) 0.0268(5) Uani 1 1 d . . . . .
C4 C 1.2031(3) 0.2890(2) 0.5410(2) 0.0312(9) Uani 0.792(5) 1 d D U P A 1
C4A C 1.2066(13) 0.2581(10) 0.5635(6) 0.038(3) Uani 0.208(5) 1 d D U P A 2
C5 C 1.1789(3) 0.32818(19) 0.5676(2) 0.0415(10) Uani 0.792(5) 1 d D U P A 1
H5 H 1.1960 0.3715 0.5428 0.050 Uiso 0.792(5) 1 calc R . P A 1
C5A C 1.1812(12) 0.2599(7) 0.6168(4) 0.044(2) Uani 0.208(5) 1 d D U P A 2
H5A H 1.1833 0.2197 0.6509 0.053 Uiso 0.208(5) 1 calc R . P A 2
C6 C 1.1289(4) 0.3181(3) 0.6305(3) 0.0519(10) Uani 0.792(5) 1 d D U P A 1
C6A C 1.1490(12) 0.3153(9) 0.6329(8) 0.0519(10) Uani 0.208(5) 1 d D U P A 2
C7 C 1.0994(5) 0.2482(2) 0.6663(2) 0.0615(15) Uani 0.792(5) 1 d D U P A 1
H7A H 1.1616 0.2212 0.6734 0.092 Uiso 0.792(5) 1 calc GR . P A 1
H7B H 1.0539 0.2354 0.6424 0.092 Uiso 0.792(5) 1 calc GR . P A 1
H7C H 1.0637 0.2430 0.7060 0.092 Uiso 0.792(5) 1 calc GR . P A 1
C7A C 1.1361(18) 0.3758(7) 0.5732(9) 0.081(5) Uani 0.208(5) 1 d D U P A 2
H7AA H 1.2013 0.3847 0.5477 0.122 Uiso 0.208(5) 1 calc GR . P A 2
H7AB H 1.1165 0.4123 0.5839 0.122 Uiso 0.208(5) 1 calc GR . P A 2
H7AC H 1.0824 0.3686 0.5502 0.122 Uiso 0.208(5) 1 calc GR . P A 2
C8 C 1.0324(4) 0.3604(3) 0.6237(3) 0.084(2) Uani 0.792(5) 1 d D U P A 1
H8A H 0.9985 0.3523 0.6646 0.126 Uiso 0.792(5) 1 calc GR . P A 1
H8B H 0.9851 0.3506 0.5987 0.126 Uiso 0.792(5) 1 calc GR . P A 1
H8C H 1.0517 0.4056 0.6034 0.126 Uiso 0.792(5) 1 calc GR . P A 1
C8A C 1.2296(17) 0.3280(13) 0.6694(12) 0.0722(17) Uani 0.208(5) 1 d D U P A 2
H8AA H 1.2246 0.2956 0.7119 0.108 Uiso 0.208(5) 1 calc GR . P A 2
H8AB H 1.2176 0.3707 0.6699 0.108 Uiso 0.208(5) 1 calc GR . P A 2
H8AC H 1.2983 0.3260 0.6501 0.108 Uiso 0.208(5) 1 calc GR . P A 2
C9 C 1.2048(5) 0.3367(4) 0.6659(3) 0.0722(17) Uani 0.792(5) 1 d D U P A 1
H9A H 1.2621 0.3058 0.6759 0.108 Uiso 0.792(5) 1 calc GR . P A 1
H9B H 1.1699 0.3370 0.7041 0.108 Uiso 0.792(5) 1 calc GR . P A 1
H9C H 1.2313 0.3796 0.6404 0.108 Uiso 0.792(5) 1 calc GR . P A 1
C9A C 1.0454(12) 0.3020(9) 0.6704(9) 0.062(4) Uani 0.208(5) 1 d D U P A 2
H9AA H 0.9913 0.3026 0.6439 0.093 Uiso 0.208(5) 1 calc GR . P A 2
H9AB H 1.0305 0.3350 0.6868 0.093 Uiso 0.208(5) 1 calc GR . P A 2
H9AC H 1.0479 0.2598 0.7047 0.093 Uiso 0.208(5) 1 calc GR . P A 2
C21 C 1.2299(2) 0.19027(16) 0.39535(14) 0.0320(6) Uani 1 1 d . . . . .
C22 C 1.2634(3) 0.16409(19) 0.35300(17) 0.0434(8) Uani 1 1 d . . . . .
H22 H 1.2159 0.1565 0.3285 0.052 Uiso 1 1 calc R . . . .
C23 C 1.3659(3) 0.1493(2) 0.34701(18) 0.0492(9) Uani 1 1 d . . . . .
H23 H 1.3894 0.1307 0.3188 0.059 Uiso 1 1 calc R . . . .
C24 C 1.4347(3) 0.16168(17) 0.38203(17) 0.0392(8) Uani 1 1 d . . . . .
H24 H 1.5059 0.1523 0.3777 0.047 Uiso 1 1 calc R . . . .
C25 C 1.3981(2) 0.18789(15) 0.42356(14) 0.0300(6) Uani 1 1 d . . . . .
C26 C 1.1194(2) 0.20869(18) 0.40250(15) 0.0382(7) Uani 1 1 d . . . . .
H26A H 1.0751 0.1765 0.3987 0.046 Uiso 1 1 calc R . . . .
H26B H 1.1054 0.2505 0.3688 0.046 Uiso 1 1 calc R . . . .
C27 C 1.4696(2) 0.19990(16) 0.46431(16) 0.0343(7) Uani 1 1 d . . . . .
H27A H 1.5363 0.2149 0.4407 0.041 Uiso 1 1 calc R . . . .
H27B H 1.4823 0.1592 0.4997 0.041 Uiso 1 1 calc R . . . .
C28 C 1.0453(2) 0.13198(15) 0.53166(15) 0.0362(7) Uani 1 1 d . . . . .
C29 C 1.1302(3) 0.08679(17) 0.5260(2) 0.0516(9) Uani 1 1 d . . . . .
H29A H 1.1337 0.0868 0.4845 0.077 Uiso 1 1 calc GR . . . .
H29B H 1.1158 0.0434 0.5567 0.077 Uiso 1 1 calc GR . . . .
H29C H 1.1960 0.1009 0.5330 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.9440(3) 0.1107(2) 0.5185(2) 0.0569(10) Uani 1 1 d . . . . .
H30A H 0.8872 0.1363 0.5271 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.9333 0.0653 0.5448 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.9463 0.1168 0.4750 0.085 Uiso 1 1 calc GR . . . .
C31 C 1.0381(3) 0.12911(18) 0.59759(17) 0.0510(9) Uani 1 1 d . . . . .
H31A H 1.1047 0.1402 0.6068 0.076 Uiso 1 1 calc GR . . . .
H31B H 1.0197 0.0857 0.6267 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.9853 0.1596 0.6014 0.076 Uiso 1 1 calc GR . . . .
C32 C 0.9780(3) 0.27415(18) 0.45883(17) 0.0439(8) Uani 1 1 d . . . . .
C33 C 1.0279(3) 0.33953(19) 0.4240(2) 0.0597(11) Uani 1 1 d . . . . .
H33A H 1.0763 0.3469 0.4499 0.090 Uiso 1 1 calc GR . . . .
H33B H 0.9745 0.3731 0.4139 0.090 Uiso 1 1 calc GR . . . .
H33C H 1.0648 0.3405 0.3859 0.090 Uiso 1 1 calc GR . . . .
C34 C 0.9235(3) 0.2736(2) 0.5191(2) 0.0561(10) Uani 1 1 d . . . . .
H34A H 0.8851 0.2338 0.5402 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.8759 0.3103 0.5097 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.9748 0.2764 0.5459 0.084 Uiso 1 1 calc GR . . . .
C35 C 0.8997(3) 0.2640(3) 0.4190(2) 0.0697(13) Uani 1 1 d . . . . .
H35A H 0.9339 0.2680 0.3792 0.105 Uiso 1 1 calc GR . . . .
H35B H 0.8446 0.2963 0.4122 0.105 Uiso 1 1 calc GR . . . .
H35C H 0.8704 0.2211 0.4402 0.105 Uiso 1 1 calc GR . . . .
C36 C 1.4818(3) 0.23573(19) 0.56711(18) 0.0491(9) Uani 1 1 d . . . . .
C37 C 1.4227(5) 0.1778(2) 0.61359(19) 0.0754(15) Uani 1 1 d . . . . .
H37A H 1.3510 0.1904 0.6192 0.113 Uiso 1 1 calc GR . . . .
H37B H 1.4542 0.1623 0.6532 0.113 Uiso 1 1 calc GR . . . .
H37C H 1.4251 0.1437 0.5981 0.113 Uiso 1 1 calc GR . . . .
C38 C 1.4722(4) 0.2896(2) 0.5904(2) 0.0629(12) Uani 1 1 d . . . . .
H38A H 1.5180 0.3246 0.5644 0.094 Uiso 1 1 calc GR . . . .
H38B H 1.4915 0.2732 0.6331 0.094 Uiso 1 1 calc GR . . . .
H38C H 1.4010 0.3056 0.5885 0.094 Uiso 1 1 calc GR . . . .
C39 C 1.5961(4) 0.2180(3) 0.5611(3) 0.0780(17) Uani 1 1 d . . . . .
H39A H 1.6031 0.1847 0.5446 0.117 Uiso 1 1 calc GR . . . .
H39B H 1.6239 0.2019 0.6018 0.117 Uiso 1 1 calc GR . . . .
H39C H 1.6340 0.2560 0.5331 0.117 Uiso 1 1 calc GR . . . .
C40 C 1.4601(3) 0.33964(16) 0.43383(17) 0.0392(8) Uani 1 1 d . . . . .
C41 C 1.4217(4) 0.34409(19) 0.37288(17) 0.0550(10) Uani 1 1 d . . . . .
H41A H 1.4588 0.3126 0.3600 0.082 Uiso 1 1 calc GR . . . .
H41B H 1.4339 0.3872 0.3411 0.082 Uiso 1 1 calc GR . . . .
H41C H 1.3479 0.3353 0.3785 0.082 Uiso 1 1 calc GR . . . .
C42 C 1.5765(3) 0.3487(2) 0.4252(2) 0.0632(13) Uani 1 1 d . . . . .
H42A H 1.6006 0.3535 0.4613 0.095 Uiso 1 1 calc GR . . . .
H42B H 1.5934 0.3873 0.3881 0.095 Uiso 1 1 calc GR . . . .
H42C H 1.6103 0.3113 0.4207 0.095 Uiso 1 1 calc GR . . . .
C43 C 1.4064(3) 0.39324(17) 0.4498(2) 0.0507(9) Uani 1 1 d . . . . .
H43A H 1.3318 0.3872 0.4545 0.076 Uiso 1 1 calc GR . . . .
H43B H 1.4229 0.4349 0.4166 0.076 Uiso 1 1 calc GR . . . .
H43C H 1.4302 0.3917 0.4885 0.076 Uiso 1 1 calc GR . . . .
Rh11 Rh -0.17575(2) 0.24898(2) 0.99050(2) 0.01850(6) Uani 1 1 d D . . . .
P12 P -0.14697(5) 0.33976(3) 1.00770(3) 0.01953(13) Uani 1 1 d . . . . .
P13 P -0.18536(5) 0.14497(3) 0.99743(3) 0.02102(14) Uani 1 1 d . . . . .
N120 N -0.03963(16) 0.21422(11) 1.03811(10) 0.0211(4) Uani 1 1 d . . . . .
C14 C -0.2990(3) 0.2779(2) 0.9567(2) 0.0246(10) Uani 0.700(5) 1 d D U P B 1
C14A C -0.2723(7) 0.2858(5) 0.9343(4) 0.023(2) Uani 0.300(5) 1 d D U P B 2
C15 C -0.3871(3) 0.3005(2) 0.93490(19) 0.0320(9) Uani 0.700(5) 1 d D U P B 1
H15 H -0.4396 0.3005 0.9652 0.038 Uiso 0.700(5) 1 calc R . P B 1
C15A C -0.3265(6) 0.3152(4) 0.8872(3) 0.0278(17) Uani 0.300(5) 1 d D U P B 2
H15A H -0.2877 0.3340 0.8487 0.033 Uiso 0.300(5) 1 calc R . P B 2
C16 C -0.4211(4) 0.3270(3) 0.8693(2) 0.0311(10) Uani 0.700(5) 1 d D U P B 1
C16A C -0.4419(10) 0.3243(5) 0.8840(5) 0.0311(10) Uani 0.300(5) 1 d D U P B 2
C17 C -0.3328(3) 0.3230(2) 0.8245(2) 0.0422(12) Uani 0.700(5) 1 d D U P B 1
H17A H -0.2729 0.3451 0.8286 0.063 Uiso 0.700(5) 1 calc GR . P B 1
H17B H -0.3539 0.3434 0.7822 0.063 Uiso 0.700(5) 1 calc GR . P B 1
H17C H -0.3149 0.2780 0.8339 0.063 Uiso 0.700(5) 1 calc GR . P B 1
C17A C -0.4956(7) 0.2922(6) 0.9483(4) 0.046(3) Uani 0.300(5) 1 d D U P B 2
H17D H -0.4826 0.2458 0.9640 0.069 Uiso 0.300(5) 1 calc GR . P B 2
H17E H -0.5698 0.3007 0.9462 0.069 Uiso 0.300(5) 1 calc GR . P B 2
H17F H -0.4689 0.3093 0.9760 0.069 Uiso 0.300(5) 1 calc GR . P B 2
C18 C -0.4560(6) 0.3964(3) 0.8507(4) 0.0501(13) Uani 0.700(5) 1 d D U P B 1
H18A H -0.5072 0.3997 0.8821 0.075 Uiso 0.700(5) 1 calc GR . P B 1
H18B H -0.4864 0.4115 0.8109 0.075 Uiso 0.700(5) 1 calc GR . P B 1
H18C H -0.3967 0.4229 0.8473 0.075 Uiso 0.700(5) 1 calc GR . P B 1
C18A C -0.4791(9) 0.2951(7) 0.8416(5) 0.0463(14) Uani 0.300(5) 1 d D U P B 2
H18D H -0.4453 0.3163 0.8002 0.069 Uiso 0.300(5) 1 calc GR . P B 2
H18E H -0.5538 0.3012 0.8396 0.069 Uiso 0.300(5) 1 calc GR . P B 2
H18F H -0.4622 0.2493 0.8579 0.069 Uiso 0.300(5) 1 calc GR . P B 2
C19 C -0.5107(4) 0.2876(3) 0.8666(3) 0.0463(14) Uani 0.700(5) 1 d D U P B 1
H19A H -0.4877 0.2432 0.8766 0.069 Uiso 0.700(5) 1 calc GR . P B 1
H19B H -0.5352 0.3057 0.8250 0.069 Uiso 0.700(5) 1 calc GR . P B 1
H19C H -0.5667 0.2886 0.8965 0.069 Uiso 0.700(5) 1 calc GR . P B 1
C19A C -0.4701(13) 0.3955(5) 0.8587(8) 0.0501(13) Uani 0.300(5) 1 d D U P B 2
H19D H -0.4564 0.4131 0.8889 0.075 Uiso 0.300(5) 1 calc GR . P B 2
H19E H -0.5433 0.4011 0.8510 0.075 Uiso 0.300(5) 1 calc GR . P B 2
H19F H -0.4288 0.4180 0.8201 0.075 Uiso 0.300(5) 1 calc GR . P B 2
C121 C 0.0074(2) 0.25063(13) 1.06156(12) 0.0232(5) Uani 1 1 d . . . . .
C122 C 0.0780(2) 0.22413(14) 1.10606(14) 0.0289(6) Uani 1 1 d . . . . .
H122 H 0.1088 0.2500 1.1229 0.035 Uiso 1 1 calc R . . . .
C123 C 0.1029(2) 0.15987(15) 1.12563(14) 0.0313(6) Uani 1 1 d . . . . .
H123 H 0.1493 0.1407 1.1570 0.038 Uiso 1 1 calc R . . . .
C124 C 0.0598(2) 0.12362(13) 1.09909(14) 0.0274(6) Uani 1 1 d . . . . .
H124 H 0.0786 0.0798 1.1108 0.033 Uiso 1 1 calc R . . . .
C125 C -0.0110(2) 0.15164(13) 1.05533(13) 0.0233(5) Uani 1 1 d . . . . .
C126 C -0.0160(2) 0.32112(13) 1.03491(13) 0.0239(5) Uani 1 1 d . . . . .
H12A H 0.0348 0.3428 0.9999 0.029 Uiso 1 1 calc R . . . .
H12B H -0.0086 0.3383 1.0667 0.029 Uiso 1 1 calc R . . . .
C127 C -0.0557(2) 0.11547(13) 1.02249(13) 0.0248(6) Uani 1 1 d . . . . .
H12C H -0.0595 0.0695 1.0503 0.030 Uiso 1 1 calc R . . . .
H12D H -0.0093 0.1193 0.9859 0.030 Uiso 1 1 calc R . . . .
C128 C -0.1300(2) 0.41883(13) 0.94074(13) 0.0254(6) Uani 1 1 d . . . . .
C129 C -0.0801(3) 0.40369(15) 0.88742(14) 0.0360(7) Uani 1 1 d . . . . .
H12E H -0.0144 0.3812 0.8992 0.054 Uiso 1 1 calc GR . . . .
H12F H -0.0679 0.4437 0.8511 0.054 Uiso 1 1 calc GR . . . .
H12G H -0.1258 0.3765 0.8777 0.054 Uiso 1 1 calc GR . . . .
C130 C -0.0602(2) 0.46509(14) 0.95244(16) 0.0341(7) Uani 1 1 d . . . . .
H13A H -0.0895 0.4732 0.9882 0.051 Uiso 1 1 calc GR . . . .
H13B H -0.0555 0.5056 0.9160 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.0086 0.4459 0.9606 0.051 Uiso 1 1 calc GR . . . .
C131 C -0.2354(2) 0.45121(15) 0.92319(17) 0.0375(7) Uani 1 1 d . . . . .
H13D H -0.2815 0.4209 0.9185 0.056 Uiso 1 1 calc GR . . . .
H13E H -0.2269 0.4889 0.8842 0.056 Uiso 1 1 calc GR . . . .
H13F H -0.2650 0.4645 0.9557 0.056 Uiso 1 1 calc GR . . . .
C132 C -0.2265(2) 0.34430(15) 1.07531(14) 0.0310(6) Uani 1 1 d . . . . .
C133 C -0.2036(3) 0.28211(17) 1.13112(15) 0.0433(8) Uani 1 1 d . . . . .
H13G H -0.2106 0.2452 1.1203 0.065 Uiso 1 1 calc GR . . . .
H13H H -0.2523 0.2784 1.1662 0.065 Uiso 1 1 calc GR . . . .
H13I H -0.1332 0.2832 1.1423 0.065 Uiso 1 1 calc GR . . . .
C134 C -0.3406(2) 0.3456(2) 1.06420(18) 0.0458(9) Uani 1 1 d . . . . .
H13J H -0.3565 0.3849 1.0288 0.069 Uiso 1 1 calc GR . . . .
H13K H -0.3825 0.3443 1.1010 0.069 Uiso 1 1 calc GR . . . .
H13L H -0.3559 0.3083 1.0557 0.069 Uiso 1 1 calc GR . . . .
C135 C -0.2029(3) 0.40128(17) 1.09040(16) 0.0399(8) Uani 1 1 d . . . . .
H13M H -0.1287 0.4024 1.0941 0.060 Uiso 1 1 calc GR . . . .
H13N H -0.2401 0.3970 1.1295 0.060 Uiso 1 1 calc GR . . . .
H13O H -0.2245 0.4410 1.0573 0.060 Uiso 1 1 calc GR . . . .
C136 C -0.1919(2) 0.12612(14) 0.92775(14) 0.0292(6) Uani 1 1 d . . . . .
C137 C -0.1279(3) 0.17738(16) 0.87539(15) 0.0383(7) Uani 1 1 d . . . . .
H13P H -0.1542 0.2200 0.8705 0.057 Uiso 1 1 calc GR . . . .
H13Q H -0.1329 0.1717 0.8368 0.057 Uiso 1 1 calc GR . . . .
H13R H -0.0558 0.1731 0.8854 0.057 Uiso 1 1 calc GR . . . .
C138 C -0.3037(3) 0.13073(17) 0.91062(16) 0.0410(8) Uani 1 1 d . . . . .
H13S H -0.3427 0.0949 0.9416 0.062 Uiso 1 1 calc GR . . . .
H13T H -0.3052 0.1289 0.8701 0.062 Uiso 1 1 calc GR . . . .
H13U H -0.3346 0.1713 0.9092 0.062 Uiso 1 1 calc GR . . . .
C139 C -0.1468(3) 0.05950(16) 0.93603(16) 0.0400(8) Uani 1 1 d . . . . .
H13V H -0.0738 0.0577 0.9437 0.060 Uiso 1 1 calc GR . . . .
H13W H -0.1540 0.0522 0.8985 0.060 Uiso 1 1 calc GR . . . .
H13X H -0.1839 0.0264 0.9712 0.060 Uiso 1 1 calc GR . . . .
C140 C -0.2747(2) 0.09527(14) 1.06406(14) 0.0296(6) Uani 1 1 d . . . . .
C141 C -0.2366(3) 0.09992(15) 1.12218(14) 0.0341(7) Uani 1 1 d . . . . .
H14A H -0.1683 0.0797 1.1299 0.051 Uiso 1 1 calc GR . . . .
H14B H -0.2848 0.0779 1.1578 0.051 Uiso 1 1 calc GR . . . .
H14C H -0.2325 0.1451 1.1157 0.051 Uiso 1 1 calc GR . . . .
C142 C -0.2779(3) 0.02476(15) 1.07439(16) 0.0377(7) Uani 1 1 d . . . . .
H14D H -0.3116 0.0208 1.0407 0.057 Uiso 1 1 calc GR . . . .
H14E H -0.3167 0.0008 1.1137 0.057 Uiso 1 1 calc GR . . . .
H14F H -0.2076 0.0074 1.0755 0.057 Uiso 1 1 calc GR . . . .
C143 C -0.3834(2) 0.12467(18) 1.05579(18) 0.0430(8) Uani 1 1 d . . . . .
H14G H -0.3814 0.1691 1.0519 0.064 Uiso 1 1 calc GR . . . .
H14H H -0.4291 0.1000 1.0917 0.064 Uiso 1 1 calc GR . . . .
H14I H -0.4091 0.1237 1.0184 0.064 Uiso 1 1 calc GR . . . .
F101 F 0.7535(3) 0.01783(17) 0.51423(16) 0.0655(11) Uani 0.791(4) 1 d D U P C 1
F102 F 0.7074(2) 0.11330(13) 0.49481(11) 0.0493(8) Uani 0.791(4) 1 d D U P C 1
F103 F 0.6061(2) 0.0547(2) 0.47691(12) 0.0665(11) Uani 0.791(4) 1 d D U P C 1
F104 F 0.3103(3) 0.0197(3) 0.6216(2) 0.0773(19) Uani 0.596(6) 1 d D U P D 1
F105 F 0.3256(3) -0.0150(4) 0.7156(2) 0.0773(19) Uani 0.596(6) 1 d D U P D 1
F106 F 0.3518(3) -0.0749(2) 0.6672(4) 0.089(2) Uani 0.596(6) 1 d D U P D 1
F107 F 0.8037(3) 0.25392(15) 0.63916(15) 0.0651(13) Uani 0.775(6) 1 d D U P E 1
F108 F 0.8168(3) 0.25927(18) 0.72452(15) 0.0759(15) Uani 0.775(6) 1 d D U P E 1
F109 F 0.6967(2) 0.30705(12) 0.6703(2) 0.0741(14) Uani 0.775(6) 1 d D U P E 1
F110 F 0.42323(19) 0.12277(16) 0.86675(11) 0.0770(8) Uani 1 1 d . U . . .
F111 F 0.35875(14) 0.11610(12) 0.79151(12) 0.0546(6) Uani 1 1 d . U . . .
F112 F 0.39102(17) 0.20762(11) 0.78882(16) 0.0792(9) Uani 1 1 d . U . . .
F113 F 0.9868(6) -0.0811(3) 0.6287(2) 0.0605(15) Uani 0.675(18) 1 d D U P F 1
F114 F 0.9901(6) -0.15564(19) 0.7181(3) 0.0646(19) Uani 0.675(18) 1 d D U P F 1
F115 F 1.1219(2) -0.0960(4) 0.6756(5) 0.0615(18) Uani 0.675(18) 1 d D U P F 1
F116 F 1.05523(16) 0.03264(11) 0.84847(9) 0.0485(5) Uani 1 1 d . U . . .
F117 F 1.03996(17) 0.11758(10) 0.76819(12) 0.0575(6) Uani 1 1 d . U . . .
F118 F 1.16572(14) 0.05251(12) 0.77151(11) 0.0544(6) Uani 1 1 d . U . . .
F119 F 0.6840(2) -0.24965(11) 0.83390(13) 0.0678(7) Uani 1 1 d . U . . .
F120 F 0.5325(2) -0.21376(10) 0.81176(12) 0.0723(8) Uani 1 1 d . U . . .
F121 F 0.56382(18) -0.27014(9) 0.90490(10) 0.0521(5) Uani 1 1 d . U . . .
F122 F 0.6362(3) -0.15955(12) 1.03094(10) 0.0772(9) Uani 1 1 d . U . . .
F123 F 0.6082(2) -0.05865(13) 0.99105(11) 0.0654(7) Uani 1 1 d . U . . .
F124 F 0.76023(19) -0.09449(12) 0.99379(10) 0.0582(6) Uani 1 1 d . U . . .
F201 F 0.6350(11) 0.0860(5) 0.4742(3) 0.076(4) Uani 0.209(4) 1 d D U P C 2
F202 F 0.6570(8) -0.0141(4) 0.5064(4) 0.052(3) Uani 0.209(4) 1 d D U P C 2
F203 F 0.7724(6) 0.0427(7) 0.5147(6) 0.069(4) Uani 0.209(4) 1 d D U P C 2
F204 F 0.3452(4) -0.0675(4) 0.7217(3) 0.074(3) Uani 0.404(6) 1 d D U P D 2
F205 F 0.3238(5) -0.0377(5) 0.6301(3) 0.072(2) Uani 0.404(6) 1 d D U P D 2
F206 F 0.3057(4) 0.0265(3) 0.6720(6) 0.092(3) Uani 0.404(6) 1 d D U P D 2
F207 F 0.7409(8) 0.2930(4) 0.7162(5) 0.056(3) Uani 0.225(6) 1 d D U P E 2
F208 F 0.7324(9) 0.2856(5) 0.6320(3) 0.067(4) Uani 0.225(6) 1 d D U P E 2
F209 F 0.8499(4) 0.2390(4) 0.6883(6) 0.056(3) Uani 0.225(6) 1 d D U P E 2
F213 F 1.1164(6) -0.1168(7) 0.7059(9) 0.068(3) Uani 0.325(18) 1 d D U P F 2
F214 F 1.0280(15) -0.0752(5) 0.6265(3) 0.088(4) Uani 0.325(18) 1 d D U P F 2
F215 F 0.9675(8) -0.1508(4) 0.7078(6) 0.044(3) Uani 0.325(18) 1 d D U P F 2
C201 C 0.64061(19) 0.01101(12) 0.68996(12) 0.0200(5) Uani 1 1 d . . . . .
C202 C 0.6825(2) 0.02923(13) 0.62931(13) 0.0251(6) Uani 1 1 d . . . . .
H202 H 0.7531 0.0404 0.6200 0.030 Uiso 1 1 calc R . . . .
C203 C 0.6231(2) 0.03139(14) 0.58192(13) 0.0300(6) Uani 1 1 d D . . . .
C204 C 0.5202(2) 0.01604(15) 0.59323(14) 0.0313(6) Uani 1 1 d . . . . .
H204 H 0.4803 0.0174 0.5609 0.038 Uiso 1 1 calc R . . . .
C205 C 0.4766(2) -0.00145(13) 0.65297(13) 0.0262(6) Uani 1 1 d D . . . .
C206 C 0.5356(2) -0.00382(13) 0.69990(13) 0.0224(5) Uani 1 1 d . . . . .
H206 H 0.5036 -0.0160 0.7404 0.027 Uiso 1 1 calc R . . . .
C207 C 0.6721(3) 0.0544(2) 0.51695(18) 0.0401(9) Uani 0.791(4) 1 d D U P C 1
C208 C 0.3650(2) -0.01889(15) 0.66665(14) 0.0381(7) Uani 1 1 d D . . . .
C209 C 0.66660(19) 0.07954(12) 0.75184(11) 0.0189(5) Uani 1 1 d . . . . .
C210 C 0.72214(19) 0.13630(12) 0.72100(12) 0.0197(5) Uani 1 1 d . . . . .
H210 H 0.7868 0.1345 0.7000 0.024 Uiso 1 1 calc R . . . .
C211 C 0.6856(2) 0.19500(12) 0.72014(12) 0.0214(5) Uani 1 1 d D . . . .
C212 C 0.5898(2) 0.20027(13) 0.74819(12) 0.0229(5) Uani 1 1 d . . . . .
H212 H 0.5645 0.2404 0.7474 0.027 Uiso 1 1 calc R . . . .
C213 C 0.5322(2) 0.14508(13) 0.77741(12) 0.0223(5) Uani 1 1 d . . . . .
C214 C 0.57085(19) 0.08593(13) 0.78036(12) 0.0211(5) Uani 1 1 d . . . . .
H214 H 0.5309 0.0488 0.8024 0.025 Uiso 1 1 calc R . . . .
C215 C 0.7510(2) 0.25343(13) 0.68889(13) 0.0287(6) Uani 1 1 d D . . . .
C216 C 0.4264(2) 0.14827(15) 0.80611(16) 0.0340(7) Uani 1 1 d . . . . .
C217 C 0.82761(19) 0.00366(12) 0.73897(12) 0.0186(5) Uani 1 1 d . . . . .
C218 C 0.8736(2) -0.03833(12) 0.71393(13) 0.0230(5) Uani 1 1 d . . . . .
H218 H 0.8314 -0.0591 0.6969 0.028 Uiso 1 1 calc R . . . .
C219 C 0.9790(2) -0.05053(13) 0.71314(14) 0.0269(6) Uani 1 1 d D . . . .
C220 C 1.0442(2) -0.02064(13) 0.73636(14) 0.0271(6) Uani 1 1 d . . . . .
H220 H 1.1163 -0.0286 0.7354 0.032 Uiso 1 1 calc R . . . .
C221 C 1.0005(2) 0.02139(13) 0.76109(12) 0.0229(5) Uani 1 1 d . . . . .
C222 C 0.89503(19) 0.03231(12) 0.76324(12) 0.0202(5) Uani 1 1 d . . . . .
H222 H 0.8675 0.0602 0.7818 0.024 Uiso 1 1 calc R . . . .
C223 C 1.0215(2) -0.09675(15) 0.68629(17) 0.0459(9) Uani 1 1 d D . . . .
C224 C 1.0669(2) 0.05608(15) 0.78635(15) 0.0307(6) Uani 1 1 d . . . . .
C225 C 0.67018(18) -0.05096(12) 0.81066(12) 0.0187(5) Uani 1 1 d . . . . .
C226 C 0.6454(2) -0.10911(12) 0.80828(12) 0.0216(5) Uani 1 1 d . . . . .
H226 H 0.6413 -0.1107 0.7691 0.026 Uiso 1 1 calc R . . . .
C227 C 0.6266(2) -0.16449(13) 0.86083(13) 0.0233(5) Uani 1 1 d . . . . .
C228 C 0.6333(2) -0.16490(13) 0.91890(13) 0.0254(6) Uani 1 1 d . . . . .
H228 H 0.6215 -0.2029 0.9550 0.030 Uiso 1 1 calc R . . . .
C229 C 0.6578(2) -0.10798(13) 0.92266(12) 0.0244(5) Uani 1 1 d . . . . .
C230 C 0.6754(2) -0.05237(13) 0.86983(12) 0.0214(5) Uani 1 1 d . . . . .
H230 H 0.6915 -0.0142 0.8742 0.026 Uiso 1 1 calc R . . . .
C231 C 0.6012(3) -0.22445(14) 0.85287(16) 0.0354(7) Uani 1 1 d . . . . .
C232 C 0.6651(3) -0.10608(16) 0.98475(14) 0.0375(7) Uani 1 1 d . . . . .
C307 C 0.6712(7) 0.0357(4) 0.5203(4) 0.0401(9) Uani 0.209(4) 1 d D U P C 2
B200 B 0.7026(2) 0.01155(13) 0.74770(13) 0.0172(5) Uani 1 1 d . . . . .
F301 F 0.2180(7) 0.2523(5) 0.8314(7) 0.073(3) Uani 0.53(3) 1 d D U P G 1
F302 F 0.0641(7) 0.2831(4) 0.8343(6) 0.061(2) Uani 0.53(3) 1 d D U P G 1
F303 F 0.1309(11) 0.2272(3) 0.9178(3) 0.065(2) Uani 0.53(3) 1 d D U P G 1
F304 F 0.2164(10) 0.4369(4) 0.9985(4) 0.067(2) Uani 0.53(2) 1 d D U P H 1
F305 F 0.3635(4) 0.3990(7) 0.9853(3) 0.074(3) Uani 0.53(2) 1 d D U P H 1
F306 F 0.2417(7) 0.3366(3) 1.0326(2) 0.0450(17) Uani 0.53(2) 1 d D U P H 1
F307 F -0.1383(4) 0.42913(16) 0.7167(3) 0.0759(15) Uani 0.663(6) 1 d D U P I 1
F308 F -0.1312(5) 0.5095(3) 0.63520(17) 0.098(2) Uani 0.663(6) 1 d D U P I 1
F309 F -0.2487(2) 0.5012(3) 0.7045(4) 0.0901(19) Uani 0.663(6) 1 d D U P I 1
F310 F -0.1252(6) 0.6967(2) 0.75308(19) 0.093(2) Uani 0.618(6) 1 d D U P J 1
F311 F -0.0397(3) 0.6529(3) 0.8310(3) 0.0804(19) Uani 0.618(6) 1 d D U P J 1
F312 F -0.1853(3) 0.6225(2) 0.8311(3) 0.0782(18) Uani 0.618(6) 1 d D U P J 1
F313 F 0.48901(15) 0.35947(9) 0.68883(10) 0.0457(5) Uani 1 1 d . U . . .
F314 F 0.57156(14) 0.44191(10) 0.68045(11) 0.0475(5) Uani 1 1 d . U . . .
F315 F 0.55099(15) 0.42401(11) 0.60004(9) 0.0488(5) Uani 1 1 d . U . . .
F316 F 0.2617(2) 0.60219(12) 0.48501(10) 0.0651(7) Uani 1 1 d . U . . .
F317 F 0.12416(16) 0.55206(13) 0.52584(10) 0.0602(6) Uani 1 1 d . U . . .
F318 F 0.2454(2) 0.50845(13) 0.48921(10) 0.0676(7) Uani 1 1 d . U . . .
F319 F 0.5744(6) 0.6332(3) 0.8298(5) 0.0573(19) Uani 0.60(2) 1 d D U P K 1
F320 F 0.6102(5) 0.5679(5) 0.7856(3) 0.0534(19) Uani 0.60(2) 1 d D U P K 1
F321 F 0.5220(5) 0.5382(4) 0.8713(2) 0.0496(16) Uani 0.60(2) 1 d D U P K 1
F322 F 0.33276(18) 0.79293(9) 0.71324(11) 0.0529(5) Uani 1 1 d . U . . .
F323 F 0.18571(15) 0.76146(9) 0.70296(11) 0.0491(5) Uani 1 1 d . U . . .
F324 F 0.30700(18) 0.77633(9) 0.63273(9) 0.0509(5) Uani 1 1 d . U . . .
F401 F 0.0981(10) 0.2364(4) 0.9153(3) 0.055(2) Uani 0.47(3) 1 d D U P G 2
F402 F 0.2300(6) 0.2387(5) 0.8559(8) 0.076(3) Uani 0.47(3) 1 d D U P G 2
F403 F 0.0900(11) 0.2835(4) 0.8190(5) 0.063(3) Uani 0.47(3) 1 d D U P G 2
F404 F 0.2782(12) 0.3363(3) 1.0283(3) 0.072(3) Uani 0.47(2) 1 d D U P H 2
F405 F 0.1891(5) 0.4217(5) 1.0069(4) 0.0449(19) Uani 0.47(2) 1 d D U P H 2
F406 F 0.3453(7) 0.4279(7) 0.9771(4) 0.069(3) Uani 0.47(2) 1 d D U P H 2
F407 F -0.2175(7) 0.5342(3) 0.6597(5) 0.077(3) Uani 0.337(6) 1 d D U P I 2
F408 F -0.2115(8) 0.4502(5) 0.7382(3) 0.101(4) Uani 0.337(6) 1 d D U P I 2
F409 F -0.1078(5) 0.4648(6) 0.6620(5) 0.077(3) Uani 0.337(6) 1 d D U P I 2
F410 F -0.0950(9) 0.6276(4) 0.8519(2) 0.081(3) Uani 0.382(6) 1 d D U P J 2
F411 F -0.1898(5) 0.6648(5) 0.7783(5) 0.084(3) Uani 0.382(6) 1 d D U P J 2
F412 F -0.0424(6) 0.6969(3) 0.7687(4) 0.083(3) Uani 0.382(6) 1 d D U P J 2
F419 F 0.5980(7) 0.5512(6) 0.7943(5) 0.044(2) Uani 0.40(2) 1 d D U P K 2
F420 F 0.5240(8) 0.5568(8) 0.8753(2) 0.065(3) Uani 0.40(2) 1 d D U P K 2
F421 F 0.5941(8) 0.6397(3) 0.8044(9) 0.074(3) Uani 0.40(2) 1 d D U P K 2
C401 C 0.21699(19) 0.44925(12) 0.81434(12) 0.0204(5) Uani 1 1 d . . . . .
C402 C 0.1903(2) 0.39045(12) 0.81363(13) 0.0227(5) Uani 1 1 d . . . . .
H402 H 0.1757 0.3890 0.7756 0.027 Uiso 1 1 calc R . . . .
C403 C 0.1848(2) 0.33437(13) 0.86673(13) 0.0273(6) Uani 1 1 d D . . . .
C404 C 0.2092(2) 0.33359(13) 0.92293(13) 0.0277(6) Uani 1 1 d . . . . .
H404 H 0.2078 0.2949 0.9589 0.033 Uiso 1 1 calc R . . . .
C405 C 0.2357(2) 0.39073(13) 0.92488(13) 0.0265(6) Uani 1 1 d D . . . .
C406 C 0.2378(2) 0.44749(13) 0.87211(13) 0.0231(5) Uani 1 1 d . . . . .
H406 H 0.2538 0.4862 0.8754 0.028 Uiso 1 1 calc R . . . .
C407 C 0.1512(2) 0.27386(14) 0.86351(13) 0.0373(7) Uani 1 1 d D . . . .
C408 C 0.2639(2) 0.39239(14) 0.98463(14) 0.0374(7) Uani 1 1 d D . . . .
C409 C 0.09097(19) 0.53619(12) 0.74716(12) 0.0206(5) Uani 1 1 d . . . . .
C410 C 0.0218(2) 0.50832(13) 0.72288(13) 0.0237(5) Uani 1 1 d . . . . .
H410 H 0.0473 0.4781 0.7066 0.028 Uiso 1 1 calc R . . . .
C411 C -0.0825(2) 0.52338(14) 0.72188(13) 0.0272(6) Uani 1 1 d D . . . .
C412 C -0.1239(2) 0.56718(14) 0.74478(14) 0.0281(6) Uani 1 1 d . . . . .
H412 H -0.1951 0.5781 0.7433 0.034 Uiso 1 1 calc R . . . .
C413 C -0.0577(2) 0.59463(13) 0.76998(13) 0.0270(6) Uani 1 1 d D . . . .
C414 C 0.0468(2) 0.57901(13) 0.77176(12) 0.0221(5) Uani 1 1 d . . . . .
H414 H 0.0895 0.5980 0.7902 0.027 Uiso 1 1 calc R . . . .
C415 C -0.1524(2) 0.49200(16) 0.69509(15) 0.0423(8) Uani 1 1 d D . . . .
C416 C -0.0989(2) 0.64322(15) 0.79418(14) 0.0359(7) Uani 1 1 d D . . . .
C417 C 0.26266(19) 0.50234(12) 0.69101(12) 0.0191(5) Uani 1 1 d . . . . .
C418 C 0.35551(19) 0.46746(12) 0.69506(12) 0.0205(5) Uani 1 1 d . . . . .
H418 H 0.3851 0.4488 0.7337 0.025 Uiso 1 1 calc R . . . .
C419 C 0.4053(2) 0.45931(13) 0.64451(13) 0.0231(5) Uani 1 1 d . . . . .
C420 C 0.3635(2) 0.48392(13) 0.58756(13) 0.0253(6) Uani 1 1 d . . . . .
H420 H 0.3971 0.4777 0.5532 0.030 Uiso 1 1 calc R . . . .
C421 C 0.2714(2) 0.51777(13) 0.58229(13) 0.0248(5) Uani 1 1 d . . . . .
C422 C 0.2227(2) 0.52713(13) 0.63290(12) 0.0228(5) Uani 1 1 d . . . . .
H422 H 0.1602 0.5512 0.6277 0.027 Uiso 1 1 calc R . . . .
C423 C 0.5043(2) 0.42184(14) 0.65283(15) 0.0304(6) Uani 1 1 d . . . . .
C424 C 0.2252(3) 0.54466(17) 0.52103(14) 0.0361(7) Uani 1 1 d . . . . .
C425 C 0.28554(19) 0.57202(12) 0.75344(12) 0.0203(5) Uani 1 1 d . . . . .
C426 C 0.37869(19) 0.55862(13) 0.78212(13) 0.0220(5) Uani 1 1 d . . . . .
H426 H 0.4008 0.5153 0.8014 0.026 Uiso 1 1 calc R . . . .
C427 C 0.4400(2) 0.60679(13) 0.78325(13) 0.0265(6) Uani 1 1 d D . . . .
C428 C 0.4110(2) 0.67073(14) 0.75562(14) 0.0273(6) Uani 1 1 d . . . . .
H428 H 0.4517 0.7034 0.7574 0.033 Uiso 1 1 calc R . . . .
C429 C 0.3209(2) 0.68551(13) 0.72534(13) 0.0249(6) Uani 1 1 d . . . . .
C430 C 0.2603(2) 0.63737(12) 0.72361(12) 0.0226(5) Uani 1 1 d . . . . .
H430 H 0.2000 0.6492 0.7015 0.027 Uiso 1 1 calc R . . . .
C431 C 0.5375(2) 0.58798(14) 0.81572(15) 0.0383(8) Uani 1 1 d D . . . .
C432 C 0.2865(3) 0.75388(14) 0.69389(15) 0.0339(7) Uani 1 1 d . . . . .
B400 B 0.2132(2) 0.51546(14) 0.75102(13) 0.0189(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3115(8) . ?
Rh1 P3 2.2982(8) . ?
Rh1 N20 2.117(2) . ?
Rh1 C4 1.840(3) . ?
Rh1 C4A 1.826(5) . ?
P2 C26 1.852(3) . ?
P2 C28 1.872(3) . ?
P2 C32 1.863(3) . ?
P3 C27 1.848(3) . ?
P3 C36 1.867(3) . ?
P3 C40 1.873(3) . ?
N20 C21 1.365(4) . ?
N20 C25 1.362(4) . ?
C4 C5 1.296(4) . ?
C4A C5A 1.293(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.509(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.49(2) . ?
C6 C7 1.524(6) . ?
C6 C8 1.530(7) . ?
C6 C9 1.524(6) . ?
C6A C7A 1.545(11) . ?
C6A C8A 1.522(11) . ?
C6A C9A 1.526(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C21 C22 1.390(4) . ?
C21 C26 1.498(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C27 1.503(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(5) . ?
C28 C30 1.526(5) . ?
C28 C31 1.532(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.529(6) . ?
C32 C34 1.536(5) . ?
C32 C35 1.530(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.528(7) . ?
C36 C38 1.530(5) . ?
C36 C39 1.536(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.531(5) . ?
C40 C42 1.528(5) . ?
C40 C43 1.540(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Rh11 P12 2.3122(7) . ?
Rh11 P13 2.3159(7) . ?
Rh11 N120 2.132(2) . ?
Rh11 C14 1.832(3) . ?
Rh11 C14A 1.832(4) . ?
P12 C126 1.848(3) . ?
P12 C128 1.872(3) . ?
P12 C132 1.870(3) . ?
P13 C127 1.847(3) . ?
P13 C136 1.873(3) . ?
P13 C140 1.875(3) . ?
N120 C121 1.358(3) . ?
N120 C125 1.360(3) . ?
C14 C15 1.299(4) . ?
C14A C15A 1.299(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.522(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.513(14) . ?
C16 C17 1.524(6) . ?
C16 C18 1.520(6) . ?
C16 C19 1.526(6) . ?
C16A C17A 1.525(9) . ?
C16A C18A 1.524(10) . ?
C16A C19A 1.527(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C121 C122 1.388(4) . ?
C121 C126 1.499(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(4) . ?
C125 C127 1.501(4) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C128 C129 1.526(4) . ?
C128 C130 1.542(4) . ?
C128 C131 1.538(4) . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C133 1.542(5) . ?
C132 C134 1.530(4) . ?
C132 C135 1.527(4) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 C137 1.535(4) . ?
C136 C138 1.534(4) . ?
C136 C139 1.545(4) . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C140 C141 1.545(4) . ?
C140 C142 1.526(4) . ?
C140 C143 1.534(4) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
F101 C207 1.332(4) . ?
F102 C207 1.320(4) . ?
F103 C207 1.331(4) . ?
F104 C208 1.321(4) . ?
F105 C208 1.263(4) . ?
F106 C208 1.289(4) . ?
F107 C215 1.309(3) . ?
F108 C215 1.299(3) . ?
F109 C215 1.315(3) . ?
F110 C216 1.315(4) . ?
F111 C216 1.321(4) . ?
F112 C216 1.319(4) . ?
F113 C223 1.375(5) . ?
F114 C223 1.314(5) . ?
F115 C223 1.313(4) . ?
F116 C224 1.348(4) . ?
F117 C224 1.330(4) . ?
F118 C224 1.315(4) . ?
F119 C231 1.328(4) . ?
F120 C231 1.322(4) . ?
F121 C231 1.327(4) . ?
F122 C232 1.316(4) . ?
F123 C232 1.333(4) . ?
F124 C232 1.332(4) . ?
F201 C307 1.330(7) . ?
F202 C307 1.325(7) . ?
F203 C307 1.325(7) . ?
F204 C208 1.345(5) . ?
F205 C208 1.271(4) . ?
F206 C208 1.303(5) . ?
F207 C215 1.299(5) . ?
F208 C215 1.290(5) . ?
F209 C215 1.317(5) . ?
F213 C223 1.354(6) . ?
F214 C223 1.298(6) . ?
F215 C223 1.338(5) . ?
C201 C202 1.396(4) . ?
C201 C206 1.404(4) . ?
C201 B200 1.650(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.401(4) . ?
C203 C204 1.379(4) . ?
C203 C207 1.508(5) . ?
C203 C307 1.507(8) . ?
C204 H204 0.9500 . ?
C204 C205 1.386(4) . ?
C205 C206 1.386(4) . ?
C205 C208 1.501(4) . ?
C206 H206 0.9500 . ?
C209 C210 1.404(4) . ?
C209 C214 1.399(4) . ?
C209 B200 1.635(4) . ?
C210 H210 0.9500 . ?
C210 C211 1.391(4) . ?
C211 C212 1.389(4) . ?
C211 C215 1.502(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.388(4) . ?
C213 C214 1.393(4) . ?
C213 C216 1.499(4) . ?
C214 H214 0.9500 . ?
C217 C218 1.403(4) . ?
C217 C222 1.402(3) . ?
C217 B200 1.638(4) . ?
C218 H218 0.9500 . ?
C218 C219 1.390(4) . ?
C219 C220 1.385(4) . ?
C219 C223 1.497(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.388(4) . ?
C221 C222 1.387(4) . ?
C221 C224 1.502(4) . ?
C222 H222 0.9500 . ?
C225 C226 1.401(4) . ?
C225 C230 1.396(4) . ?
C225 B200 1.638(4) . ?
C226 H226 0.9500 . ?
C226 C227 1.387(4) . ?
C227 C228 1.382(4) . ?
C227 C231 1.505(4) . ?
C228 H228 0.9500 . ?
C228 C229 1.387(4) . ?
C229 C230 1.391(4) . ?
C229 C232 1.499(4) . ?
C230 H230 0.9500 . ?
F301 C407 1.314(5) . ?
F302 C407 1.345(5) . ?
F303 C407 1.315(5) . ?
F304 C408 1.302(5) . ?
F305 C408 1.316(5) . ?
F306 C408 1.348(4) . ?
F307 C415 1.324(4) . ?
F308 C415 1.320(4) . ?
F309 C415 1.280(4) . ?
F310 C416 1.274(4) . ?
F311 C416 1.298(4) . ?
F312 C416 1.346(4) . ?
F313 C423 1.347(4) . ?
F314 C423 1.333(4) . ?
F315 C423 1.328(3) . ?
F316 C424 1.329(4) . ?
F317 C424 1.323(4) . ?
F318 C424 1.326(4) . ?
F319 C431 1.323(4) . ?
F320 C431 1.313(5) . ?
F321 C431 1.358(5) . ?
F322 C432 1.336(4) . ?
F323 C432 1.329(4) . ?
F324 C432 1.337(4) . ?
F401 C407 1.338(5) . ?
F402 C407 1.318(5) . ?
F403 C407 1.318(5) . ?
F404 C408 1.300(5) . ?
F405 C408 1.346(5) . ?
F406 C408 1.320(5) . ?
F407 C415 1.322(5) . ?
F408 C415 1.305(5) . ?
F409 C415 1.270(5) . ?
F410 C416 1.273(5) . ?
F411 C416 1.290(5) . ?
F412 C416 1.348(5) . ?
F419 C431 1.339(5) . ?
F420 C431 1.304(6) . ?
F421 C431 1.340(5) . ?
C401 C402 1.405(4) . ?
C401 C406 1.402(4) . ?
C401 B400 1.651(4) . ?
C402 H402 0.9500 . ?
C402 C403 1.389(4) . ?
C403 C404 1.388(4) . ?
C403 C407 1.497(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.380(4) . ?
C405 C406 1.394(4) . ?
C405 C408 1.507(4) . ?
C406 H406 0.9500 . ?
C409 C410 1.406(4) . ?
C409 C414 1.403(4) . ?
C409 B400 1.641(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.387(4) . ?
C411 C412 1.384(4) . ?
C411 C415 1.504(4) . ?
C412 H412 0.9500 . ?
C412 C413 1.387(4) . ?
C413 C414 1.392(4) . ?
C413 C416 1.497(4) . ?
C414 H414 0.9500 . ?
C417 C418 1.406(3) . ?
C417 C422 1.399(4) . ?
C417 B400 1.641(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.388(4) . ?
C419 C420 1.387(4) . ?
C419 C423 1.497(4) . ?
C420 H420 0.9500 . ?
C420 C421 1.384(4) . ?
C421 C422 1.396(4) . ?
C421 C424 1.499(4) . ?
C422 H422 0.9500 . ?
C425 C426 1.404(4) . ?
C425 C430 1.406(4) . ?
C425 B400 1.652(4) . ?
C426 H426 0.9500 . ?
C426 C427 1.396(4) . ?
C427 C428 1.386(4) . ?
C427 C431 1.498(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.386(4) . ?
C429 C430 1.396(4) . ?
C429 C432 1.499(4) . ?
C430 H430 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
P3 Rh1 P2 165.34(3) . . ?
N20 Rh1 P2 82.52(7) . . ?
N20 Rh1 P3 82.82(6) . . ?
C4 Rh1 P2 99.50(13) . . ?
C4 Rh1 P3 94.99(13) . . ?
C4 Rh1 N20 171.78(16) . . ?
C4A Rh1 P2 98.3(6) . . ?
C4A Rh1 P3 96.0(6) . . ?
C4A Rh1 N20 166.1(6) . . ?
C26 P2 Rh1 98.91(10) . . ?
C26 P2 C28 105.13(16) . . ?
C26 P2 C32 101.97(16) . . ?
C28 P2 Rh1 113.86(11) . . ?
C32 P2 Rh1 119.98(13) . . ?
C32 P2 C28 113.62(16) . . ?
C27 P3 Rh1 98.95(10) . . ?
C27 P3 C36 101.51(16) . . ?
C27 P3 C40 105.74(16) . . ?
C36 P3 Rh1 120.79(14) . . ?
C36 P3 C40 113.40(18) . . ?
C40 P3 Rh1 113.19(12) . . ?
C21 N20 Rh1 121.13(19) . . ?
C25 N20 Rh1 120.80(18) . . ?
C25 N20 C21 118.1(2) . . ?
C5 C4 Rh1 172.4(4) . . ?
C5A C4A Rh1 171.5(16) . . ?
C4 C5 H5 113.9 . . ?
C4 C5 C6 132.2(4) . . ?
C6 C5 H5 113.9 . . ?
C4A C5A H5A 115.0 . . ?
C4A C5A C6A 129.9(13) . . ?
C6A C5A H5A 115.0 . . ?
C5 C6 C7 110.7(4) . . ?
C5 C6 C8 109.8(5) . . ?
C5 C6 C9 108.6(4) . . ?
C7 C6 C8 109.3(4) . . ?
C7 C6 C9 109.5(5) . . ?
C9 C6 C8 109.0(5) . . ?
C5A C6A C7A 109.6(10) . . ?
C5A C6A C8A 110.4(11) . . ?
C5A C6A C9A 110.0(10) . . ?
C8A C6A C7A 108.9(11) . . ?
C8A C6A C9A 109.9(11) . . ?
C9A C6A C7A 107.9(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N20 C21 C22 121.6(3) . . ?
N20 C21 C26 117.1(3) . . ?
C22 C21 C26 121.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(3) . . ?
C25 C24 H24 120.6 . . ?
N20 C25 C24 122.3(3) . . ?
N20 C25 C27 117.0(2) . . ?
C24 C25 C27 120.7(3) . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
C21 C26 P2 112.4(2) . . ?
C21 C26 H26A 109.1 . . ?
C21 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
P3 C27 H27A 109.1 . . ?
P3 C27 H27B 109.1 . . ?
C25 C27 P3 112.4(2) . . ?
C25 C27 H27A 109.1 . . ?
C25 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 P2 106.6(2) . . ?
C29 C28 C30 108.9(3) . . ?
C29 C28 C31 108.6(3) . . ?
C30 C28 P2 114.6(3) . . ?
C30 C28 C31 109.7(3) . . ?
C31 C28 P2 108.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 105.9(2) . . ?
C33 C32 C34 108.1(3) . . ?
C33 C32 C35 109.2(3) . . ?
C34 C32 P2 109.1(2) . . ?
C35 C32 P2 114.3(3) . . ?
C35 C32 C34 110.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P3 105.8(3) . . ?
C37 C36 C38 108.6(4) . . ?
C37 C36 C39 110.0(4) . . ?
C38 C36 P3 110.0(3) . . ?
C38 C36 C39 108.9(3) . . ?
C39 C36 P3 113.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P3 106.2(2) . . ?
C41 C40 C43 107.8(3) . . ?
C42 C40 P3 114.6(3) . . ?
C42 C40 C41 108.5(3) . . ?
C42 C40 C43 110.4(3) . . ?
C43 C40 P3 109.0(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P12 Rh11 P13 165.11(3) . . ?
N120 Rh11 P12 83.71(6) . . ?
N120 Rh11 P13 83.65(6) . . ?
C14 Rh11 P12 94.60(15) . . ?
C14 Rh11 P13 97.25(15) . . ?
C14 Rh11 N120 174.52(18) . . ?
C14A Rh11 P12 95.8(4) . . ?
C14A Rh11 P13 98.2(4) . . ?
C14A Rh11 N120 167.1(4) . . ?
C126 P12 Rh11 99.70(9) . . ?
C126 P12 C128 102.64(13) . . ?
C126 P12 C132 103.89(13) . . ?
C128 P12 Rh11 119.80(9) . . ?
C132 P12 Rh11 113.62(10) . . ?
C132 P12 C128 113.85(13) . . ?
C127 P13 Rh11 99.56(9) . . ?
C127 P13 C136 102.73(13) . . ?
C127 P13 C140 104.21(13) . . ?
C136 P13 Rh11 122.25(10) . . ?
C136 P13 C140 112.95(14) . . ?
C140 P13 Rh11 111.89(10) . . ?
C121 N120 Rh11 119.90(17) . . ?
C121 N120 C125 118.9(2) . . ?
C125 N120 Rh11 119.97(17) . . ?
C15 C14 Rh11 176.4(4) . . ?
C15A C14A Rh11 169.6(10) . . ?
C14 C15 H15 114.3 . . ?
C14 C15 C16 131.3(4) . . ?
C16 C15 H15 114.3 . . ?
C14A C15A H15A 114.9 . . ?
C14A C15A C16A 130.1(8) . . ?
C16A C15A H15A 114.9 . . ?
C15 C16 C17 110.4(4) . . ?
C15 C16 C19 109.0(4) . . ?
C17 C16 C19 109.1(4) . . ?
C18 C16 C15 109.8(4) . . ?
C18 C16 C17 109.5(5) . . ?
C18 C16 C19 109.1(5) . . ?
C15A C16A C17A 110.1(8) . . ?
C15A C16A C18A 109.7(8) . . ?
C15A C16A C19A 110.2(9) . . ?
C17A C16A C19A 108.2(9) . . ?
C18A C16A C17A 109.6(8) . . ?
C18A C16A C19A 109.0(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N120 C121 C122 121.3(3) . . ?
N120 C121 C126 117.1(2) . . ?
C122 C121 C126 121.5(2) . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.3(3) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.3 . . ?
C122 C123 C124 119.3(3) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 H124 120.2 . . ?
C123 C124 C125 119.5(3) . . ?
C125 C124 H124 120.2 . . ?
N120 C125 C124 121.3(3) . . ?
N120 C125 C127 117.0(2) . . ?
C124 C125 C127 121.7(2) . . ?
P12 C126 H12A 109.1 . . ?
P12 C126 H12B 109.1 . . ?
C121 C126 P12 112.64(18) . . ?
C121 C126 H12A 109.1 . . ?
C121 C126 H12B 109.1 . . ?
H12A C126 H12B 107.8 . . ?
P13 C127 H12C 109.1 . . ?
P13 C127 H12D 109.1 . . ?
C125 C127 P13 112.59(18) . . ?
C125 C127 H12C 109.1 . . ?
C125 C127 H12D 109.1 . . ?
H12C C127 H12D 107.8 . . ?
C129 C128 P12 105.81(19) . . ?
C129 C128 C130 108.7(2) . . ?
C129 C128 C131 109.2(3) . . ?
C130 C128 P12 113.7(2) . . ?
C131 C128 P12 110.1(2) . . ?
C131 C128 C130 109.3(2) . . ?
C128 C129 H12E 109.5 . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
H12E C129 H12F 109.5 . . ?
H12E C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C133 C132 P12 106.2(2) . . ?
C134 C132 P12 109.4(2) . . ?
C134 C132 C133 108.4(3) . . ?
C135 C132 P12 114.4(2) . . ?
C135 C132 C133 108.6(3) . . ?
C135 C132 C134 109.7(3) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C134 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C132 C135 H13M 109.5 . . ?
C132 C135 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
H13M C135 H13N 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C137 C136 P13 106.0(2) . . ?
C137 C136 C139 108.5(3) . . ?
C138 C136 P13 110.0(2) . . ?
C138 C136 C137 109.4(3) . . ?
C138 C136 C139 109.3(3) . . ?
C139 C136 P13 113.5(2) . . ?
C136 C137 H13P 109.5 . . ?
C136 C137 H13Q 109.5 . . ?
C136 C137 H13R 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
C136 C138 H13S 109.5 . . ?
C136 C138 H13T 109.5 . . ?
C136 C138 H13U 109.5 . . ?
H13S C138 H13T 109.5 . . ?
H13S C138 H13U 109.5 . . ?
H13T C138 H13U 109.5 . . ?
C136 C139 H13V 109.5 . . ?
C136 C139 H13W 109.5 . . ?
C136 C139 H13X 109.5 . . ?
H13V C139 H13W 109.5 . . ?
H13V C139 H13X 109.5 . . ?
H13W C139 H13X 109.5 . . ?
C141 C140 P13 106.45(19) . . ?
C142 C140 P13 114.5(2) . . ?
C142 C140 C141 108.7(3) . . ?
C142 C140 C143 109.9(3) . . ?
C143 C140 P13 109.6(2) . . ?
C143 C140 C141 107.3(3) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
C140 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C202 C201 C206 115.8(2) . . ?
C202 C201 B200 124.9(2) . . ?
C206 C201 B200 119.1(2) . . ?
C201 C202 H202 119.2 . . ?
C201 C202 C203 121.6(3) . . ?
C203 C202 H202 119.2 . . ?
C202 C203 C207 118.7(3) . . ?
C202 C203 C307 121.9(4) . . ?
C204 C203 C202 121.2(3) . . ?
C204 C203 C207 119.9(3) . . ?
C204 C203 C307 115.4(4) . . ?
C203 C204 H204 120.9 . . ?
C203 C204 C205 118.2(3) . . ?
C205 C204 H204 120.9 . . ?
C204 C205 C206 120.5(3) . . ?
C204 C205 C208 119.3(2) . . ?
C206 C205 C208 120.2(2) . . ?
C201 C206 H206 118.7 . . ?
C205 C206 C201 122.6(3) . . ?
C205 C206 H206 118.7 . . ?
F101 C207 C203 110.4(3) . . ?
F102 C207 F101 105.0(3) . . ?
F102 C207 F103 104.8(3) . . ?
F102 C207 C203 114.7(3) . . ?
F103 C207 F101 109.5(4) . . ?
F103 C207 C203 111.9(3) . . ?
F104 C208 C205 110.5(3) . . ?
F105 C208 F104 106.4(4) . . ?
F105 C208 F106 111.1(4) . . ?
F105 C208 C205 113.8(3) . . ?
F106 C208 F104 104.0(4) . . ?
F106 C208 C205 110.5(3) . . ?
F204 C208 C205 113.4(3) . . ?
F205 C208 F204 102.3(4) . . ?
F205 C208 F206 106.6(5) . . ?
F205 C208 C205 117.6(3) . . ?
F206 C208 F204 101.8(4) . . ?
F206 C208 C205 113.5(4) . . ?
C210 C209 B200 122.9(2) . . ?
C214 C209 C210 115.8(2) . . ?
C214 C209 B200 120.8(2) . . ?
C209 C210 H210 118.9 . . ?
C211 C210 C209 122.2(2) . . ?
C211 C210 H210 118.9 . . ?
C210 C211 C215 119.6(2) . . ?
C212 C211 C210 120.9(2) . . ?
C212 C211 C215 119.5(2) . . ?
C211 C212 H212 121.1 . . ?
C213 C212 C211 117.9(2) . . ?
C213 C212 H212 121.1 . . ?
C212 C213 C214 121.0(2) . . ?
C212 C213 C216 120.3(2) . . ?
C214 C213 C216 118.7(2) . . ?
C209 C214 H214 119.0 . . ?
C213 C214 C209 122.1(2) . . ?
C213 C214 H214 119.0 . . ?
F107 C215 F109 105.1(3) . . ?
F107 C215 C211 112.7(2) . . ?
F108 C215 F107 106.8(3) . . ?
F108 C215 F109 105.9(3) . . ?
F108 C215 C211 112.8(2) . . ?
F109 C215 C211 112.9(2) . . ?
F207 C215 F209 104.9(5) . . ?
F207 C215 C211 113.1(4) . . ?
F208 C215 F207 106.9(5) . . ?
F208 C215 F209 105.7(5) . . ?
F208 C215 C211 113.3(4) . . ?
F209 C215 C211 112.2(4) . . ?
F110 C216 F111 105.2(3) . . ?
F110 C216 F112 107.8(3) . . ?
F110 C216 C213 112.2(3) . . ?
F111 C216 C213 112.4(2) . . ?
F112 C216 F111 106.8(3) . . ?
F112 C216 C213 112.2(3) . . ?
C218 C217 B200 122.3(2) . . ?
C222 C217 C218 115.5(2) . . ?
C222 C217 B200 121.7(2) . . ?
C217 C218 H218 118.9 . . ?
C219 C218 C217 122.2(2) . . ?
C219 C218 H218 118.9 . . ?
C218 C219 C223 118.6(2) . . ?
C220 C219 C218 121.2(3) . . ?
C220 C219 C223 120.2(2) . . ?
C219 C220 H220 121.2 . . ?
C219 C220 C221 117.6(2) . . ?
C221 C220 H220 121.2 . . ?
C220 C221 C224 120.4(2) . . ?
C222 C221 C220 121.1(2) . . ?
C222 C221 C224 118.5(2) . . ?
C217 C222 H222 118.8 . . ?
C221 C222 C217 122.4(2) . . ?
C221 C222 H222 118.8 . . ?
F113 C223 C219 110.3(3) . . ?
F114 C223 F113 104.2(4) . . ?
F114 C223 C219 113.1(4) . . ?
F115 C223 F113 103.0(4) . . ?
F115 C223 F114 110.3(4) . . ?
F115 C223 C219 114.9(3) . . ?
F213 C223 C219 109.5(5) . . ?
F214 C223 F213 108.1(5) . . ?
F214 C223 F215 107.6(5) . . ?
F214 C223 C219 115.6(5) . . ?
F215 C223 F213 103.5(5) . . ?
F215 C223 C219 111.8(5) . . ?
F116 C224 C221 111.3(2) . . ?
F117 C224 F116 104.6(3) . . ?
F117 C224 C221 111.6(2) . . ?
F118 C224 F116 106.7(2) . . ?
F118 C224 F117 108.3(3) . . ?
F118 C224 C221 113.7(3) . . ?
C226 C225 B200 121.2(2) . . ?
C230 C225 C226 115.4(2) . . ?
C230 C225 B200 123.1(2) . . ?
C225 C226 H226 118.6 . . ?
C227 C226 C225 122.7(2) . . ?
C227 C226 H226 118.6 . . ?
C226 C227 C231 118.3(3) . . ?
C228 C227 C226 120.8(2) . . ?
C228 C227 C231 120.9(3) . . ?
C227 C228 H228 121.1 . . ?
C227 C228 C229 117.7(3) . . ?
C229 C228 H228 121.1 . . ?
C228 C229 C230 121.2(2) . . ?
C228 C229 C232 119.5(3) . . ?
C230 C229 C232 119.2(2) . . ?
C225 C230 H230 119.0 . . ?
C229 C230 C225 122.1(2) . . ?
C229 C230 H230 119.0 . . ?
F119 C231 C227 111.6(3) . . ?
F120 C231 F119 106.9(3) . . ?
F120 C231 F121 106.8(3) . . ?
F120 C231 C227 112.2(3) . . ?
F121 C231 F119 106.1(3) . . ?
F121 C231 C227 112.9(3) . . ?
F122 C232 F123 107.3(3) . . ?
F122 C232 F124 106.9(3) . . ?
F122 C232 C229 113.3(3) . . ?
F123 C232 C229 111.9(3) . . ?
F124 C232 F123 104.4(3) . . ?
F124 C232 C229 112.4(3) . . ?
F201 C307 C203 111.3(6) . . ?
F202 C307 F201 105.3(7) . . ?
F202 C307 F203 104.8(7) . . ?
F202 C307 C203 116.0(6) . . ?
F203 C307 F201 105.7(7) . . ?
F203 C307 C203 113.0(6) . . ?
C209 B200 C201 103.47(19) . . ?
C209 B200 C217 113.3(2) . . ?
C209 B200 C225 113.2(2) . . ?
C217 B200 C201 114.0(2) . . ?
C217 B200 C225 103.41(19) . . ?
C225 B200 C201 109.7(2) . . ?
C402 C401 B400 120.0(2) . . ?
C406 C401 C402 115.6(2) . . ?
C406 C401 B400 124.2(2) . . ?
C401 C402 H402 118.9 . . ?
C403 C402 C401 122.1(3) . . ?
C403 C402 H402 118.9 . . ?
C402 C403 C407 119.6(3) . . ?
C404 C403 C402 121.1(3) . . ?
C404 C403 C407 119.3(2) . . ?
C403 C404 H404 121.0 . . ?
C405 C404 C403 117.9(3) . . ?
C405 C404 H404 121.0 . . ?
C404 C405 C406 121.1(3) . . ?
C404 C405 C408 120.0(2) . . ?
C406 C405 C408 118.9(2) . . ?
C401 C406 H406 118.9 . . ?
C405 C406 C401 122.1(3) . . ?
C405 C406 H406 118.9 . . ?
F301 C407 F302 104.4(4) . . ?
F301 C407 F303 108.3(4) . . ?
F301 C407 C403 112.8(4) . . ?
F302 C407 C403 111.4(4) . . ?
F303 C407 F302 105.3(4) . . ?
F303 C407 C403 113.9(4) . . ?
F401 C407 C403 112.2(4) . . ?
F402 C407 F401 105.8(5) . . ?
F402 C407 F403 107.6(5) . . ?
F402 C407 C403 112.0(4) . . ?
F403 C407 F401 105.1(4) . . ?
F403 C407 C403 113.6(4) . . ?
F304 C408 F305 108.0(4) . . ?
F304 C408 F306 106.1(4) . . ?
F304 C408 C405 114.3(4) . . ?
F305 C408 F306 104.5(4) . . ?
F305 C408 C405 112.3(4) . . ?
F306 C408 C405 111.1(4) . . ?
F404 C408 F405 106.4(5) . . ?
F404 C408 F406 109.0(4) . . ?
F404 C408 C405 114.5(4) . . ?
F405 C408 C405 110.4(4) . . ?
F406 C408 F405 103.3(4) . . ?
F406 C408 C405 112.4(4) . . ?
C410 C409 B400 121.8(2) . . ?
C414 C409 C410 115.3(2) . . ?
C414 C409 B400 122.7(2) . . ?
C409 C410 H410 118.8 . . ?
C411 C410 C409 122.3(3) . . ?
C411 C410 H410 118.8 . . ?
C410 C411 C415 119.7(3) . . ?
C412 C411 C410 121.3(3) . . ?
C412 C411 C415 118.9(2) . . ?
C411 C412 H412 121.2 . . ?
C411 C412 C413 117.6(2) . . ?
C413 C412 H412 121.2 . . ?
C412 C413 C414 121.2(3) . . ?
C412 C413 C416 119.4(2) . . ?
C414 C413 C416 119.4(2) . . ?
C409 C414 H414 118.9 . . ?
C413 C414 C409 122.2(2) . . ?
C413 C414 H414 118.9 . . ?
F307 C415 C411 112.2(3) . . ?
F308 C415 F307 102.5(4) . . ?
F308 C415 C411 111.7(3) . . ?
F309 C415 F307 106.1(4) . . ?
F309 C415 F308 108.3(4) . . ?
F309 C415 C411 115.2(3) . . ?
F407 C415 C411 111.0(4) . . ?
F408 C415 F407 104.1(5) . . ?
F408 C415 C411 111.3(4) . . ?
F409 C415 F407 105.9(5) . . ?
F409 C415 F408 108.2(5) . . ?
F409 C415 C411 115.6(4) . . ?
F310 C416 F311 109.6(4) . . ?
F310 C416 F312 104.2(4) . . ?
F310 C416 C413 114.9(3) . . ?
F311 C416 F312 101.6(4) . . ?
F311 C416 C413 114.2(3) . . ?
F312 C416 C413 111.1(3) . . ?
F410 C416 F411 109.4(5) . . ?
F410 C416 F412 103.4(5) . . ?
F410 C416 C413 116.1(4) . . ?
F411 C416 F412 102.0(4) . . ?
F411 C416 C413 114.5(4) . . ?
F412 C416 C413 110.1(3) . . ?
C418 C417 B400 119.7(2) . . ?
C422 C417 C418 115.5(2) . . ?
C422 C417 B400 124.7(2) . . ?
C417 C418 H418 118.9 . . ?
C419 C418 C417 122.3(2) . . ?
C419 C418 H418 118.9 . . ?
C418 C419 C423 118.7(3) . . ?
C420 C419 C418 121.0(2) . . ?
C420 C419 C423 120.3(2) . . ?
C419 C420 H420 120.9 . . ?
C421 C420 C419 118.1(2) . . ?
C421 C420 H420 120.9 . . ?
C420 C421 C422 120.7(3) . . ?
C420 C421 C424 118.7(2) . . ?
C422 C421 C424 120.6(2) . . ?
C417 C422 H422 118.8 . . ?
C421 C422 C417 122.4(2) . . ?
C421 C422 H422 118.8 . . ?
F313 C423 C419 111.3(2) . . ?
F314 C423 F313 105.8(3) . . ?
F314 C423 C419 112.5(2) . . ?
F315 C423 F313 106.5(2) . . ?
F315 C423 F314 107.1(2) . . ?
F315 C423 C419 113.1(3) . . ?
F316 C424 C421 112.1(3) . . ?
F317 C424 F316 105.7(3) . . ?
F317 C424 F318 107.3(3) . . ?
F317 C424 C421 113.0(3) . . ?
F318 C424 F316 105.7(3) . . ?
F318 C424 C421 112.5(3) . . ?
C426 C425 C430 115.4(2) . . ?
C426 C425 B400 122.7(2) . . ?
C430 C425 B400 121.8(2) . . ?
C425 C426 H426 118.9 . . ?
C427 C426 C425 122.3(3) . . ?
C427 C426 H426 118.9 . . ?
C426 C427 C431 118.6(2) . . ?
C428 C427 C426 121.0(3) . . ?
C428 C427 C431 120.4(2) . . ?
C427 C428 H428 121.0 . . ?
C429 C428 C427 118.0(2) . . ?
C429 C428 H428 121.0 . . ?
C428 C429 C430 121.0(3) . . ?
C428 C429 C432 120.4(3) . . ?
C430 C429 C432 118.6(3) . . ?
C425 C430 H430 118.9 . . ?
C429 C430 C425 122.2(3) . . ?
C429 C430 H430 118.9 . . ?
F319 C431 F321 103.5(4) . . ?
F319 C431 C427 113.9(3) . . ?
F320 C431 F319 109.3(4) . . ?
F320 C431 F321 104.9(4) . . ?
F320 C431 C427 113.2(4) . . ?
F321 C431 C427 111.2(3) . . ?
F419 C431 F421 104.4(5) . . ?
F419 C431 C427 111.5(4) . . ?
F420 C431 F419 106.9(5) . . ?
F420 C431 F421 108.3(5) . . ?
F420 C431 C427 114.5(5) . . ?
F421 C431 C427 110.7(4) . . ?
F322 C432 F324 106.5(3) . . ?
F322 C432 C429 112.4(3) . . ?
F323 C432 F322 107.1(3) . . ?
F323 C432 F324 106.2(3) . . ?
F323 C432 C429 112.4(2) . . ?
F324 C432 C429 112.0(2) . . ?
C401 B400 C425 111.9(2) . . ?
C409 B400 C401 104.5(2) . . ?
C409 B400 C425 112.2(2) . . ?
C417 B400 C401 110.4(2) . . ?
C417 B400 C409 113.6(2) . . ?
C417 B400 C425 104.5(2) . . ?

_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 4.693
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_0445abc18s
_database_code_depnum_ccdc_archive 'CCDC 1886663'
_audit_update_record             
;
2018-12-20 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNPtBu)CCHAr\^a\/E?][BArF4].CH2Cl2
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0445abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0445abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        26% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0445abc18s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )         7% Note    
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note   
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H65 N P2 Rh, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C72 H79 B Cl2 F24 N P2 Rh'
_chemical_formula_weight         1660.92
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.48767(18)
_cell_length_b                   17.2204(3)
_cell_length_c                   20.1861(3)
_cell_angle_alpha                107.1454(14)
_cell_angle_beta                 107.1964(14)
_cell_angle_gamma                99.1527(12)
_cell_volume                     3815.66(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47281
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.9240
_cell_measurement_theta_min      2.9820
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.103
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -50.00  49.00   1.00   10.81    --   24.25 -37.00 -90.00   99
  2  ω     -8.00 100.00   1.00   10.81    --   24.25  77.00-180.00  108
  3  ω    -52.00  57.00   1.00   10.81    --   24.25 -77.00 -90.00  109
  4  ω     -8.00 100.00   1.00   10.81    --   24.25  77.00 -30.00  108
  5  ω     -8.00 100.00   1.00   10.81    --   24.25  77.00 -90.00  108
  6  ω     -4.00  97.00   1.00   10.81    --   24.25  57.00-180.00  101
  7  ω    -20.00  65.00   1.00   10.81    --   24.25 -99.00  60.00   85
  8  ω    -96.00 -59.00   1.00   10.81    --  -23.31 -57.00   0.00   37
  9  ω   -110.00 -55.00   1.00   10.81    --  -23.31 178.00  90.00   55
 10  ω   -112.00 -57.00   1.00   10.81    --  -23.31-178.00  60.00   55
 11  ω     34.00 111.00   1.00   10.81    --   24.25-178.00-120.00   77
 12  ω     34.00 111.00   1.00   10.81    --   24.25-178.00-180.00   77
 13  ω      0.00  99.00   1.00   10.81    --   24.25  37.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0559386000
_diffrn_orient_matrix_UB_12      0.0289383000
_diffrn_orient_matrix_UB_13      0.0199691000
_diffrn_orient_matrix_UB_21      0.0025176000
_diffrn_orient_matrix_UB_22      -0.0103121000
_diffrn_orient_matrix_UB_23      0.0318533000
_diffrn_orient_matrix_UB_31      0.0260226000
_diffrn_orient_matrix_UB_32      -0.0325587000
_diffrn_orient_matrix_UB_33      -0.0120059000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14711
_reflns_number_total             16797
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.064
_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     1127
_refine_ls_number_reflns         16797
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.183
_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)+(0.0429P)²+3.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0981
_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. Restrained distances
 C13A-C12 \\sim C15-C12 \\sim C14-C12 \\sim C14A-C12 \\sim C15A-C12 \\sim
C13-C12
 with sigma of 0.01
 C13A-C8 \\sim C15-C8 \\sim C14-C8 \\sim C14A-C8 \\sim C15A-C8 \\sim C13-C8
 with sigma of 0.01
 C13-C14 \\sim C14-C15 \\sim C15-C13 \\sim C13A-C14A \\sim C14A-C15A \\sim
C15A-C13A
 with sigma of 0.01
 Cl1A-C80A \\sim Cl1-C80 \\sim Cl2-C80 \\sim Cl2A-C80A
 with sigma of 0.01
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C231-F19 \\sim C231-F20 \\sim C231-F21 \\sim C231-F19A \\sim C231-F20A \\sim
C231-F21A
 with sigma of 0.01
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.01
 C227-F19 \\sim C227-F20 \\sim C227-F21 \\sim C227-F19A \\sim C227-F20A \\sim
C227-F21A
 with sigma of 0.01
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C15A \\sim C13 \\sim C14A \\sim C15 \\sim C13A \\sim C14 \\sim F1 \\sim F1A
\\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim
F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim
F11A \\sim F12 \\sim F12A \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F19A \\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim
F22 \\sim F22A \\sim F23 \\sim F23A \\sim F24 \\sim F24A \\sim Cl1 \\sim Cl2
\\sim C80 \\sim Cl1A \\sim C80A \\sim Cl2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F21A)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(C80A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) = Uanis(Cl1A)
Uanis(C80) = Uanis(C80A)
Uanis(Cl2A) = Uanis(Cl2)
4. Others
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C80)=Sof(H80C)=Sof(H80D)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(4)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(6)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(6)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(7)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C80A(H80A,H80B), C80(H80C,H80D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C11(H11), C22(H22), C23(H23), C24(H24), C202(H202),
 C204(H204), C206(H206), C210(H210), C212(H212), C214(H214), C218(H218),
 C220(H220), C222(H222), C226(H226), C228(H228), C230(H230)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14A(H14D,
 H14E,H14F), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.04360(2) 0.24479(2) 0.69830(2) 0.01754(5) Uani 1 1 d . . . . .
P2 P 0.16660(4) 0.31557(3) 0.82058(3) 0.01882(11) Uani 1 1 d . . . . .
P3 P -0.08880(5) 0.20156(3) 0.57780(3) 0.02234(11) Uani 1 1 d . . . . .
N20 N -0.03435(15) 0.34614(11) 0.71798(10) 0.0211(3) Uani 1 1 d . . . . .
C4 C 0.11847(17) 0.16319(12) 0.68211(11) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.17911(18) 0.10768(12) 0.67523(12) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.2329 0.1125 0.6508 0.025 Uiso 1 1 calc R . . . .
C6 C 0.16801(18) 0.03774(12) 0.70366(11) 0.0207(4) Uani 1 1 d . . . . .
C7 C 0.26681(19) 0.01554(13) 0.73714(12) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.3400 0.0416 0.7374 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2598(2) -0.04461(13) 0.77042(13) 0.0290(5) Uani 1 1 d D . . . .
C9 C 0.1514(2) -0.08262(14) 0.76775(13) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.1458 -0.1233 0.7906 0.035 Uiso 1 1 calc R . . . .
C10 C 0.04995(19) -0.06349(13) 0.73284(12) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.06023(18) -0.00277(12) 0.70104(11) 0.0216(4) Uani 1 1 d . . . . .
H11 H -0.0075 0.0114 0.6771 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3687(2) -0.06651(16) 0.81069(16) 0.0448(7) Uani 1 1 d D . . . .
C13 C 0.4774(4) -0.0261(4) 0.8000(4) 0.0524(16) Uani 0.532(5) 1 d D U P A 1
H13A H 0.4621 -0.0405 0.7467 0.079 Uiso 0.532(5) 1 calc GR . P A 1
H13B H 0.5422 -0.0473 0.8218 0.079 Uiso 0.532(5) 1 calc GR . P A 1
H13C H 0.4977 0.0353 0.8244 0.079 Uiso 0.532(5) 1 calc GR . P A 1
C13A C 0.3435(5) -0.1261(4) 0.8506(4) 0.064(2) Uani 0.468(5) 1 d D U P A 2
H13D H 0.2947 -0.1814 0.8138 0.096 Uiso 0.468(5) 1 calc GR . P A 2
H13E H 0.3028 -0.1028 0.8832 0.096 Uiso 0.468(5) 1 calc GR . P A 2
H13F H 0.4170 -0.1325 0.8804 0.096 Uiso 0.468(5) 1 calc GR . P A 2
C14 C 0.3498(5) -0.1658(3) 0.7651(3) 0.0544(16) Uani 0.532(5) 1 d D U P A 1
H14A H 0.3427 -0.1739 0.7136 0.082 Uiso 0.532(5) 1 calc GR . P A 1
H14B H 0.2787 -0.1992 0.7653 0.082 Uiso 0.532(5) 1 calc GR . P A 1
H14C H 0.4167 -0.1840 0.7888 0.082 Uiso 0.532(5) 1 calc GR . P A 1
C14A C 0.4443(4) 0.0206(3) 0.8817(3) 0.0474(16) Uani 0.468(5) 1 d D U P A 2
H14D H 0.5146 0.0111 0.9121 0.071 Uiso 0.468(5) 1 calc GR . P A 2
H14E H 0.3972 0.0374 0.9118 0.071 Uiso 0.468(5) 1 calc GR . P A 2
H14F H 0.4665 0.0654 0.8637 0.071 Uiso 0.468(5) 1 calc GR . P A 2
C15 C 0.3841(5) -0.0567(5) 0.8868(3) 0.075(2) Uani 0.532(5) 1 d D U P A 1
H15A H 0.4506 -0.0770 0.9077 0.112 Uiso 0.532(5) 1 calc GR . P A 1
H15B H 0.3137 -0.0896 0.8882 0.112 Uiso 0.532(5) 1 calc GR . P A 1
H15C H 0.3986 0.0030 0.9162 0.112 Uiso 0.532(5) 1 calc GR . P A 1
C15A C 0.4394(5) -0.0885(5) 0.7674(4) 0.062(2) Uani 0.468(5) 1 d D U P A 2
H15D H 0.4603 -0.0430 0.7499 0.093 Uiso 0.468(5) 1 calc GR . P A 2
H15E H 0.3959 -0.1407 0.7245 0.093 Uiso 0.468(5) 1 calc GR . P A 2
H15F H 0.5104 -0.0970 0.7981 0.093 Uiso 0.468(5) 1 calc GR . P A 2
C16 C -0.0668(2) -0.10716(15) 0.73302(14) 0.0315(5) Uani 1 1 d . . . . .
C17 C -0.1691(2) -0.08693(19) 0.68437(17) 0.0451(7) Uani 1 1 d . . . . .
H17A H -0.1602 -0.0260 0.7032 0.068 Uiso 1 1 calc GR . . . .
H17B H -0.2418 -0.1169 0.6854 0.068 Uiso 1 1 calc GR . . . .
H17C H -0.1711 -0.1049 0.6331 0.068 Uiso 1 1 calc GR . . . .
C18 C -0.0644(3) -0.0769(2) 0.81257(16) 0.0506(7) Uani 1 1 d . . . . .
H18A H -0.0028 -0.0933 0.8440 0.076 Uiso 1 1 calc GR . . . .
H18B H -0.1397 -0.1026 0.8133 0.076 Uiso 1 1 calc GR . . . .
H18C H -0.0491 -0.0153 0.8316 0.076 Uiso 1 1 calc GR . . . .
C19 C -0.0867(3) -0.20361(17) 0.70441(18) 0.0470(7) Uani 1 1 d . . . . .
H19A H -0.0887 -0.2233 0.6532 0.070 Uiso 1 1 calc GR . . . .
H19B H -0.1609 -0.2307 0.7057 0.070 Uiso 1 1 calc GR . . . .
H19C H -0.0232 -0.2182 0.7361 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.01506(19) 0.41278(13) 0.78379(12) 0.0238(4) Uani 1 1 d . . . . .
C22 C -0.0089(2) 0.49002(14) 0.79112(13) 0.0294(5) Uani 1 1 d . . . . .
H22 H 0.0273 0.5362 0.8372 0.035 Uiso 1 1 calc R . . . .
C23 C -0.0858(2) 0.49897(14) 0.73075(13) 0.0309(5) Uani 1 1 d . . . . .
H23 H -0.1007 0.5522 0.7342 0.037 Uiso 1 1 calc R . . . .
C24 C -0.1414(2) 0.43001(14) 0.66508(13) 0.0292(5) Uani 1 1 d . . . . .
H24 H -0.1971 0.4349 0.6238 0.035 Uiso 1 1 calc R . . . .
C25 C -0.11526(18) 0.35412(13) 0.66008(12) 0.0235(4) Uani 1 1 d . . . . .
C26 C 0.0926(2) 0.39756(14) 0.84880(12) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.0454 0.3802 0.8763 0.034 Uiso 1 1 calc R . . . .
H26B H 0.1521 0.4510 0.8830 0.034 Uiso 1 1 calc R . . . .
C27 C -0.1778(2) 0.27660(13) 0.59156(12) 0.0277(5) Uani 1 1 d . . . . .
H27A H -0.2004 0.2935 0.5476 0.033 Uiso 1 1 calc R . . . .
H27B H -0.2501 0.2480 0.5952 0.033 Uiso 1 1 calc R . . . .
C28 C 0.1731(2) 0.26209(14) 0.88940(12) 0.0293(5) Uani 1 1 d . . . . .
C29 C 0.0502(3) 0.20489(19) 0.86414(16) 0.0483(7) Uani 1 1 d . . . . .
H29A H -0.0056 0.2391 0.8627 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.0474 0.1762 0.8992 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.0301 0.1628 0.8144 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.2072(3) 0.32315(16) 0.96952(13) 0.0401(6) Uani 1 1 d . . . . .
H30A H 0.2838 0.3623 0.9850 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.2103 0.2911 1.0026 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.1493 0.3551 0.9722 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.2579(3) 0.20698(17) 0.88690(15) 0.0450(7) Uani 1 1 d . . . . .
H31A H 0.2411 0.1717 0.8351 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.2490 0.1709 0.9155 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.3379 0.2432 0.9084 0.067 Uiso 1 1 calc GR . . . .
C32 C 0.31193(19) 0.37697(14) 0.83051(13) 0.0287(5) Uani 1 1 d . . . . .
C33 C 0.2853(2) 0.42913(17) 0.78068(16) 0.0430(6) Uani 1 1 d . . . . .
H33A H 0.2346 0.3915 0.7301 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.3581 0.4589 0.7796 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.2461 0.4703 0.8005 0.065 Uiso 1 1 calc GR . . . .
C34 C 0.3784(2) 0.31754(18) 0.80054(19) 0.0502(8) Uani 1 1 d . . . . .
H34A H 0.3921 0.2809 0.8295 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.4532 0.3505 0.8045 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.3327 0.2829 0.7482 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.3875(2) 0.43673(17) 0.91030(15) 0.0438(6) Uani 1 1 d . . . . .
H35A H 0.3422 0.4721 0.9309 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.4562 0.4727 0.9099 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.4121 0.4035 0.9411 0.066 Uiso 1 1 calc GR . . . .
C36 C -0.1963(2) 0.09619(14) 0.54061(14) 0.0325(5) Uani 1 1 d . . . . .
C37 C -0.2273(2) 0.08733(17) 0.60634(16) 0.0412(6) Uani 1 1 d . . . . .
H37A H -0.1560 0.0949 0.6475 0.062 Uiso 1 1 calc GR . . . .
H37B H -0.2793 0.0311 0.5911 0.062 Uiso 1 1 calc GR . . . .
H37C H -0.2663 0.1303 0.6226 0.062 Uiso 1 1 calc GR . . . .
C38 C -0.1374(2) 0.02750(15) 0.51489(15) 0.0412(6) Uani 1 1 d . . . . .
H38A H -0.1243 0.0290 0.4697 0.062 Uiso 1 1 calc GR . . . .
H38B H -0.1877 -0.0279 0.5044 0.062 Uiso 1 1 calc GR . . . .
H38C H -0.0627 0.0375 0.5542 0.062 Uiso 1 1 calc GR . . . .
C39 C -0.3092(2) 0.08478(17) 0.47670(17) 0.0486(7) Uani 1 1 d . . . . .
H39A H -0.3471 0.1284 0.4934 0.073 Uiso 1 1 calc GR . . . .
H39B H -0.3617 0.0289 0.4620 0.073 Uiso 1 1 calc GR . . . .
H39C H -0.2904 0.0898 0.4341 0.073 Uiso 1 1 calc GR . . . .
C40 C -0.0267(2) 0.22487(15) 0.50977(13) 0.0321(5) Uani 1 1 d . . . . .
C41 C 0.0289(3) 0.32038(17) 0.54184(16) 0.0440(6) Uani 1 1 d . . . . .
H41A H -0.0320 0.3500 0.5415 0.066 Uiso 1 1 calc GR . . . .
H41B H 0.0710 0.3354 0.5115 0.066 Uiso 1 1 calc GR . . . .
H41C H 0.0833 0.3369 0.5930 0.066 Uiso 1 1 calc GR . . . .
C42 C -0.1169(3) 0.20090(18) 0.43174(14) 0.0455(7) Uani 1 1 d . . . . .
H42A H -0.1464 0.1393 0.4085 0.068 Uiso 1 1 calc GR . . . .
H42B H -0.0805 0.2225 0.4015 0.068 Uiso 1 1 calc GR . . . .
H42C H -0.1815 0.2256 0.4352 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.0689(3) 0.1801(2) 0.50547(16) 0.0457(7) Uani 1 1 d . . . . .
H43A H 0.1277 0.1970 0.5554 0.069 Uiso 1 1 calc GR . . . .
H43B H 0.1054 0.1958 0.4728 0.069 Uiso 1 1 calc GR . . . .
H43C H 0.0348 0.1189 0.4855 0.069 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.4147(5) 0.8242(4) 1.1987(5) 0.0797(5) Uani 0.201(3) 1 d D U P B 2
Cl2A Cl 0.2414(12) 0.8981(13) 1.1702(8) 0.2046(19) Uani 0.201(3) 1 d D U P B 2
C80A C 0.305(4) 0.829(4) 1.1257(9) 0.0784(15) Uani 0.201(3) 1 d D U P B 2
H80A H 0.3359 0.8501 1.0928 0.094 Uiso 0.201(3) 1 calc R . P B 2
H80B H 0.2483 0.7726 1.0958 0.094 Uiso 0.201(3) 1 calc R . P B 2
Cl1 Cl 0.41374(13) 0.79328(10) 1.15490(12) 0.0797(5) Uani 0.799(3) 1 d D U P B
1
Cl2 Cl 0.2691(3) 0.8855(3) 1.2149(2) 0.2046(19) Uani 0.799(3) 1 d D U P B 1
C80 C 0.2947(9) 0.8364(9) 1.1371(3) 0.0784(15) Uani 0.799(3) 1 d D U P B 1
H80C H 0.3092 0.8774 1.1131 0.094 Uiso 0.799(3) 1 calc R . P B 1
H80D H 0.2243 0.7907 1.1016 0.094 Uiso 0.799(3) 1 calc R . P B 1
F1 F 0.5544(8) 0.2372(3) 0.6484(3) 0.074(2) Uani 0.535(14) 1 d D U P C 1
F1A F 0.4137(4) 0.3121(4) 0.6095(4) 0.0414(16) Uani 0.465(14) 1 d D U P C 2
F2 F 0.5612(5) 0.3185(4) 0.5897(2) 0.0484(13) Uani 0.535(14) 1 d D U P C 1
F2A F 0.4910(10) 0.2372(3) 0.6641(4) 0.077(3) Uani 0.465(14) 1 d D U P C 2
F3 F 0.4113(4) 0.2925(5) 0.6170(4) 0.0534(17) Uani 0.535(14) 1 d D U P C 1
F3A F 0.5692(6) 0.2875(7) 0.5974(4) 0.094(3) Uani 0.465(14) 1 d D U P C 2
F4 F 0.83804(15) 0.37238(10) 0.89392(9) 0.0502(4) Uani 1 1 d . U . . .
F5 F 0.90169(14) 0.50666(10) 0.93798(9) 0.0502(4) Uani 1 1 d . U . . .
F6 F 0.75779(17) 0.44829(13) 0.95844(9) 0.0563(5) Uani 1 1 d . U . . .
F7 F 0.09379(17) 0.63623(17) 0.67735(12) 0.0724(8) Uani 0.926(4) 1 d D U P D 1
F7A F 0.1745(13) 0.5430(14) 0.6015(5) 0.054(6) Uani 0.074(4) 1 d D U P D 2
F8 F 0.1146(2) 0.51540(13) 0.63477(15) 0.0858(10) Uani 0.926(4) 1 d D U P D 1
F8A F 0.1539(16) 0.6637(7) 0.6469(11) 0.077(7) Uani 0.074(4) 1 d D U P D 2
F9 F 0.19169(17) 0.6146(2) 0.60785(12) 0.0762(9) Uani 0.926(4) 1 d D U P D 1
F9A F 0.0751(7) 0.5624(16) 0.6694(9) 0.064(6) Uani 0.074(4) 1 d D U P D 2
F10 F 0.2708(4) 0.6285(3) 0.9344(3) 0.0480(12) Uani 0.620(16) 1 d D U P E 1
F10A F 0.4053(16) 0.7670(3) 0.9718(5) 0.082(3) Uani 0.380(16) 1 d D U P E 2
F11 F 0.4546(5) 0.6794(5) 0.9873(3) 0.0552(17) Uani 0.620(16) 1 d D U P E 1
F11A F 0.2655(6) 0.6592(10) 0.9406(5) 0.072(3) Uani 0.380(16) 1 d D U P E 2
F12 F 0.3454(6) 0.7568(3) 0.9569(3) 0.0522(13) Uani 0.620(16) 1 d D U P E 1
F12A F 0.4413(8) 0.6548(8) 0.9803(4) 0.041(2) Uani 0.380(16) 1 d D U P E 2
F13 F 0.6859(2) 0.56023(13) 0.46532(9) 0.0648(6) Uani 1 1 d . U . . .
F14 F 0.66257(16) 0.46689(9) 0.51415(9) 0.0503(4) Uani 1 1 d . U . . .
F15 F 0.82008(14) 0.56319(12) 0.56118(10) 0.0539(4) Uani 1 1 d . U . . .
F16 F 0.56339(14) 0.81482(9) 0.54915(8) 0.0403(3) Uani 1 1 d . U . . .
F17 F 0.40483(13) 0.75181(11) 0.55362(11) 0.0551(5) Uani 1 1 d . U . . .
F18 F 0.53341(15) 0.84898(9) 0.65127(8) 0.0444(4) Uani 1 1 d . U . . .
F19 F 1.1293(4) 0.8282(3) 0.9558(7) 0.064(2) Uani 0.56(3) 1 d D U P F 1
F19A F 1.0575(7) 0.6956(7) 0.9503(9) 0.053(2) Uani 0.44(3) 1 d D U P F 2
F20 F 1.0620(6) 0.7123(7) 0.8633(3) 0.0546(18) Uani 0.56(3) 1 d D U P F 1
F20A F 1.1276(6) 0.8250(5) 0.9749(8) 0.066(3) Uani 0.44(3) 1 d D U P F 2
F21 F 1.0689(8) 0.7147(8) 0.9695(7) 0.065(2) Uani 0.56(3) 1 d D U P F 1
F21A F 1.0761(10) 0.7372(12) 0.8650(5) 0.064(3) Uani 0.44(3) 1 d D U P F 2
F22 F 0.8542(6) 0.9790(4) 1.0290(4) 0.078(2) Uani 0.577(18) 1 d D U P G 1
F22A F 0.6648(4) 0.9277(6) 0.9568(6) 0.062(3) Uani 0.423(18) 1 d D U P G 2
F23 F 0.7566(10) 0.9765(4) 0.9231(4) 0.0701(19) Uani 0.577(18) 1 d D U P G 1
F23A F 0.8287(10) 0.9587(7) 1.0399(3) 0.069(3) Uani 0.423(18) 1 d D U P G 2
F24 F 0.6748(5) 0.9190(4) 0.9794(5) 0.0625(18) Uani 0.577(18) 1 d D U P G 1
F24A F 0.8139(13) 0.9927(4) 0.9472(8) 0.079(3) Uani 0.423(18) 1 d D U P G 2
C201 C 0.63123(17) 0.53549(12) 0.77457(11) 0.0189(4) Uani 1 1 d . . . . .
C202 C 0.56991(18) 0.46071(13) 0.71361(11) 0.0227(4) Uani 1 1 d . . . . .
H202 H 0.5154 0.4633 0.6706 0.027 Uiso 1 1 calc R . . . .
C203 C 0.5859(2) 0.38277(13) 0.71379(12) 0.0266(5) Uani 1 1 d D . . . .
C204 C 0.6639(2) 0.37533(13) 0.77517(12) 0.0255(4) Uani 1 1 d . . . . .
H204 H 0.6768 0.3223 0.7746 0.031 Uiso 1 1 calc R . . . .
C205 C 0.72230(18) 0.44791(13) 0.83727(12) 0.0225(4) Uani 1 1 d . . . . .
C206 C 0.70543(18) 0.52579(13) 0.83691(11) 0.0209(4) Uani 1 1 d . . . . .
H206 H 0.7460 0.5743 0.8808 0.025 Uiso 1 1 calc R . . . .
C207 C 0.5219(2) 0.30643(15) 0.64513(14) 0.0461(7) Uani 1 1 d D . . . .
C208 C 0.8040(2) 0.44323(15) 0.90614(13) 0.0310(5) Uani 1 1 d . . . . .
C209 C 0.48655(17) 0.63101(12) 0.78038(11) 0.0200(4) Uani 1 1 d . . . . .
C210 C 0.38330(18) 0.61200(12) 0.71992(12) 0.0226(4) Uani 1 1 d . . . . .
H210 H 0.3851 0.5951 0.6711 0.027 Uiso 1 1 calc R . . . .
C211 C 0.27809(18) 0.61702(13) 0.72910(13) 0.0249(4) Uani 1 1 d D . . . .
C212 C 0.27138(18) 0.64032(13) 0.79904(13) 0.0259(4) Uani 1 1 d . . . . .
H212 H 0.1999 0.6449 0.8054 0.031 Uiso 1 1 calc R . . . .
C213 C 0.37155(18) 0.65682(13) 0.85976(12) 0.0235(4) Uani 1 1 d D . . . .
C214 C 0.47639(18) 0.65178(12) 0.85037(12) 0.0212(4) Uani 1 1 d . . . . .
H214 H 0.5435 0.6628 0.8929 0.025 Uiso 1 1 calc R . . . .
C215 C 0.1703(2) 0.59604(15) 0.66207(15) 0.0372(6) Uani 1 1 d D . . . .
C216 C 0.3654(2) 0.68216(15) 0.93560(14) 0.0342(5) Uani 1 1 d D . . . .
C217 C 0.61241(17) 0.63737(12) 0.69326(11) 0.0190(4) Uani 1 1 d . . . . .
C218 C 0.65531(17) 0.58877(13) 0.64373(11) 0.0199(4) Uani 1 1 d . . . . .
H218 H 0.6844 0.5442 0.6541 0.024 Uiso 1 1 calc R . . . .
C219 C 0.65687(18) 0.60348(13) 0.57963(11) 0.0225(4) Uani 1 1 d . . . . .
C220 C 0.61486(18) 0.66729(13) 0.56193(12) 0.0238(4) Uani 1 1 d . . . . .
H220 H 0.6147 0.6768 0.5179 0.029 Uiso 1 1 calc R . . . .
C221 C 0.57292(18) 0.71695(13) 0.61069(12) 0.0227(4) Uani 1 1 d . . . . .
C222 C 0.57232(18) 0.70251(12) 0.67443(11) 0.0213(4) Uani 1 1 d . . . . .
H222 H 0.5436 0.7381 0.7068 0.026 Uiso 1 1 calc R . . . .
C223 C 0.7052(2) 0.54926(15) 0.52956(13) 0.0310(5) Uani 1 1 d . . . . .
C224 C 0.5196(2) 0.78309(15) 0.59139(13) 0.0306(5) Uani 1 1 d . . . . .
C225 C 0.71845(17) 0.70632(12) 0.83670(11) 0.0183(4) Uani 1 1 d . . . . .
C226 C 0.83418(18) 0.70307(12) 0.85344(11) 0.0203(4) Uani 1 1 d . . . . .
H226 H 0.8501 0.6536 0.8266 0.024 Uiso 1 1 calc R . . . .
C227 C 0.92682(18) 0.76897(13) 0.90756(11) 0.0218(4) Uani 1 1 d D . . . .
C228 C 0.90868(18) 0.84329(13) 0.94689(12) 0.0228(4) Uani 1 1 d . . . . .
H228 H 0.9716 0.8881 0.9848 0.027 Uiso 1 1 calc R . . . .
C229 C 0.79486(18) 0.84972(12) 0.92881(11) 0.0211(4) Uani 1 1 d D . . . .
C230 C 0.70253(17) 0.78311(12) 0.87536(11) 0.0194(4) Uani 1 1 d . . . . .
H230 H 0.6259 0.7898 0.8646 0.023 Uiso 1 1 calc R . . . .
C231 C 1.04657(19) 0.75748(14) 0.92425(13) 0.0320(5) Uani 1 1 d D . . . .
C232 C 0.77292(19) 0.93111(14) 0.96654(12) 0.0319(5) Uani 1 1 d D . . . .
B200 B 0.6121(2) 0.62686(14) 0.77154(12) 0.0186(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3080(5) . ?
Rh1 P3 2.3167(5) . ?
Rh1 N20 2.1241(16) . ?
Rh1 C4 1.812(2) . ?
P2 C26 1.850(2) . ?
P2 C28 1.870(2) . ?
P2 C32 1.871(2) . ?
P3 C27 1.847(2) . ?
P3 C36 1.867(2) . ?
P3 C40 1.872(2) . ?
N20 C21 1.361(3) . ?
N20 C25 1.359(3) . ?
C4 C5 1.312(3) . ?
C5 C6 1.484(3) . ?
C6 C7 1.391(3) . ?
C6 C11 1.392(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.385(3) . ?
C8 C12 1.530(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.387(3) . ?
C10 C16 1.532(3) . ?
C12 C13 1.529(5) . ?
C12 C13A 1.529(5) . ?
C12 C14 1.625(5) . ?
C12 C14A 1.636(5) . ?
C12 C15 1.446(5) . ?
C12 C15A 1.434(5) . ?
C16 C17 1.523(3) . ?
C16 C18 1.525(4) . ?
C16 C19 1.540(4) . ?
C21 C22 1.384(3) . ?
C21 C26 1.504(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.379(3) . ?
C25 C27 1.499(3) . ?
C28 C29 1.532(4) . ?
C28 C30 1.533(3) . ?
C28 C31 1.532(4) . ?
C32 C33 1.536(3) . ?
C32 C34 1.518(3) . ?
C32 C35 1.536(3) . ?
C36 C37 1.529(4) . ?
C36 C38 1.533(3) . ?
C36 C39 1.542(3) . ?
C40 C41 1.533(4) . ?
C40 C42 1.530(3) . ?
C40 C43 1.530(3) . ?
Cl1A C80A 1.725(8) . ?
Cl2A C80A 1.715(9) . ?
Cl1 C80 1.755(4) . ?
Cl2 C80 1.699(5) . ?
F1 C207 1.332(4) . ?
F1A C207 1.364(5) . ?
F2 C207 1.402(4) . ?
F2A C207 1.388(5) . ?
F3 C207 1.280(5) . ?
F3A C207 1.264(5) . ?
F4 C208 1.334(3) . ?
F5 C208 1.339(3) . ?
F6 C208 1.333(3) . ?
F7 C215 1.322(3) . ?
F7A C215 1.314(6) . ?
F8 C215 1.316(3) . ?
F8A C215 1.320(6) . ?
F9 C215 1.312(3) . ?
F9A C215 1.307(6) . ?
F10 C216 1.369(4) . ?
F10A C216 1.357(5) . ?
F11 C216 1.300(4) . ?
F11A C216 1.290(5) . ?
F12 C216 1.318(4) . ?
F12A C216 1.350(5) . ?
F13 C223 1.323(3) . ?
F14 C223 1.340(3) . ?
F15 C223 1.334(3) . ?
F16 C224 1.335(3) . ?
F17 C224 1.338(3) . ?
F18 C224 1.336(3) . ?
F19 C231 1.308(4) . ?
F19A C231 1.329(5) . ?
F20 C231 1.334(4) . ?
F20A C231 1.317(5) . ?
F21 C231 1.330(5) . ?
F21A C231 1.321(5) . ?
F22 C232 1.290(4) . ?
F22A C232 1.294(5) . ?
F23 C232 1.330(4) . ?
F23A C232 1.331(5) . ?
F24 C232 1.323(4) . ?
F24A C232 1.315(5) . ?
C201 C202 1.398(3) . ?
C201 C206 1.398(3) . ?
C201 B200 1.645(3) . ?
C202 C203 1.389(3) . ?
C203 C204 1.386(3) . ?
C203 C207 1.491(3) . ?
C204 C205 1.382(3) . ?
C205 C206 1.392(3) . ?
C205 C208 1.494(3) . ?
C209 C210 1.400(3) . ?
C209 C214 1.401(3) . ?
C209 B200 1.639(3) . ?
C210 C211 1.392(3) . ?
C211 C212 1.381(3) . ?
C211 C215 1.501(3) . ?
C212 C213 1.387(3) . ?
C213 C214 1.389(3) . ?
C213 C216 1.492(3) . ?
C217 C218 1.398(3) . ?
C217 C222 1.404(3) . ?
C217 B200 1.644(3) . ?
C218 C219 1.395(3) . ?
C219 C220 1.384(3) . ?
C219 C223 1.497(3) . ?
C220 C221 1.388(3) . ?
C221 C222 1.382(3) . ?
C221 C224 1.498(3) . ?
C225 C226 1.398(3) . ?
C225 C230 1.401(3) . ?
C225 B200 1.642(3) . ?
C226 C227 1.387(3) . ?
C227 C228 1.385(3) . ?
C227 C231 1.492(3) . ?
C228 C229 1.390(3) . ?
C229 C230 1.387(3) . ?
C229 C232 1.495(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 167.579(19) . . ?
N20 Rh1 P2 84.23(5) . . ?
N20 Rh1 P3 83.93(5) . . ?
C4 Rh1 P2 94.32(6) . . ?
C4 Rh1 P3 97.26(6) . . ?
C4 Rh1 N20 176.26(8) . . ?
C26 P2 Rh1 99.78(7) . . ?
C26 P2 C28 103.30(11) . . ?
C26 P2 C32 103.94(11) . . ?
C28 P2 Rh1 119.45(8) . . ?
C28 P2 C32 114.02(11) . . ?
C32 P2 Rh1 113.24(8) . . ?
C27 P3 Rh1 99.86(7) . . ?
C27 P3 C36 103.54(11) . . ?
C27 P3 C40 104.03(11) . . ?
C36 P3 Rh1 116.98(8) . . ?
C36 P3 C40 114.48(11) . . ?
C40 P3 Rh1 114.96(8) . . ?
C21 N20 Rh1 119.60(14) . . ?
C25 N20 Rh1 119.66(13) . . ?
C25 N20 C21 118.96(17) . . ?
C5 C4 Rh1 175.63(18) . . ?
C4 C5 C6 123.31(19) . . ?
C7 C6 C5 119.89(19) . . ?
C7 C6 C11 119.49(19) . . ?
C11 C6 C5 120.52(18) . . ?
C6 C7 C8 120.8(2) . . ?
C7 C8 C12 121.3(2) . . ?
C9 C8 C7 118.0(2) . . ?
C9 C8 C12 120.6(2) . . ?
C8 C9 C10 122.6(2) . . ?
C9 C10 C16 119.77(19) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 C16 122.4(2) . . ?
C10 C11 C6 121.16(19) . . ?
C8 C12 C14 105.5(3) . . ?
C8 C12 C14A 104.2(2) . . ?
C13 C12 C8 112.9(3) . . ?
C13 C12 C14 101.1(3) . . ?
C13A C12 C8 112.8(3) . . ?
C13A C12 C14A 100.8(3) . . ?
C15 C12 C8 113.7(3) . . ?
C15 C12 C13 114.6(4) . . ?
C15 C12 C14 107.6(4) . . ?
C15A C12 C8 114.2(3) . . ?
C15A C12 C13A 115.2(4) . . ?
C15A C12 C14A 108.0(4) . . ?
C10 C16 C19 110.3(2) . . ?
C17 C16 C10 112.29(19) . . ?
C17 C16 C18 108.3(2) . . ?
C17 C16 C19 108.1(2) . . ?
C18 C16 C10 108.5(2) . . ?
C18 C16 C19 109.2(2) . . ?
N20 C21 C22 121.4(2) . . ?
N20 C21 C26 116.95(18) . . ?
C22 C21 C26 121.59(19) . . ?
C23 C22 C21 119.1(2) . . ?
C22 C23 C24 119.6(2) . . ?
C25 C24 C23 119.4(2) . . ?
N20 C25 C24 121.3(2) . . ?
N20 C25 C27 117.43(18) . . ?
C24 C25 C27 121.29(19) . . ?
C21 C26 P2 112.85(15) . . ?
C25 C27 P3 112.74(15) . . ?
C29 C28 P2 105.58(17) . . ?
C29 C28 C30 109.0(2) . . ?
C29 C28 C31 108.7(2) . . ?
C30 C28 P2 113.79(16) . . ?
C31 C28 P2 110.40(17) . . ?
C31 C28 C30 109.2(2) . . ?
C33 C32 P2 105.34(16) . . ?
C34 C32 P2 110.25(16) . . ?
C34 C32 C33 107.9(2) . . ?
C34 C32 C35 109.7(2) . . ?
C35 C32 P2 114.33(18) . . ?
C35 C32 C33 109.1(2) . . ?
C37 C36 P3 105.71(16) . . ?
C37 C36 C38 108.8(2) . . ?
C37 C36 C39 108.8(2) . . ?
C38 C36 P3 108.88(18) . . ?
C38 C36 C39 109.6(2) . . ?
C39 C36 P3 114.87(17) . . ?
C41 C40 P3 105.89(16) . . ?
C42 C40 P3 114.1(2) . . ?
C42 C40 C41 108.9(2) . . ?
C42 C40 C43 109.7(2) . . ?
C43 C40 P3 109.53(16) . . ?
C43 C40 C41 108.5(2) . . ?
Cl2A C80A Cl1A 102.6(12) . . ?
Cl2 C80 Cl1 113.3(3) . . ?
C202 C201 C206 115.28(18) . . ?
C202 C201 B200 120.84(18) . . ?
C206 C201 B200 123.86(18) . . ?
C203 C202 C201 122.27(19) . . ?
C202 C203 C207 119.1(2) . . ?
C204 C203 C202 121.3(2) . . ?
C204 C203 C207 119.58(19) . . ?
C205 C204 C203 117.60(19) . . ?
C204 C205 C206 120.84(19) . . ?
C204 C205 C208 119.98(19) . . ?
C206 C205 C208 119.17(19) . . ?
C205 C206 C201 122.62(19) . . ?
F1 C207 F2 99.7(4) . . ?
F1 C207 C203 113.9(3) . . ?
F1A C207 F2A 99.5(4) . . ?
F1A C207 C203 110.6(3) . . ?
F2 C207 C203 106.7(3) . . ?
F2A C207 C203 109.9(3) . . ?
F3 C207 F1 112.7(4) . . ?
F3 C207 F2 104.5(4) . . ?
F3 C207 C203 117.1(4) . . ?
F3A C207 F1A 107.5(4) . . ?
F3A C207 F2A 109.9(4) . . ?
F3A C207 C203 117.9(4) . . ?
F4 C208 F5 105.9(2) . . ?
F4 C208 C205 113.22(19) . . ?
F5 C208 C205 112.34(19) . . ?
F6 C208 F4 106.96(19) . . ?
F6 C208 F5 105.4(2) . . ?
F6 C208 C205 112.4(2) . . ?
C210 C209 C214 115.80(19) . . ?
C210 C209 B200 123.25(18) . . ?
C214 C209 B200 120.92(18) . . ?
C211 C210 C209 122.1(2) . . ?
C210 C211 C215 119.6(2) . . ?
C212 C211 C210 120.9(2) . . ?
C212 C211 C215 119.57(19) . . ?
C211 C212 C213 118.32(19) . . ?
C212 C213 C214 120.6(2) . . ?
C212 C213 C216 118.80(19) . . ?
C214 C213 C216 120.6(2) . . ?
C213 C214 C209 122.3(2) . . ?
F7 C215 C211 112.6(2) . . ?
F7A C215 F8A 105.7(6) . . ?
F7A C215 C211 112.7(5) . . ?
F8 C215 F7 105.1(2) . . ?
F8 C215 C211 111.9(2) . . ?
F8A C215 C211 111.8(6) . . ?
F9 C215 F7 106.5(2) . . ?
F9 C215 F8 107.2(3) . . ?
F9 C215 C211 113.1(2) . . ?
F9A C215 F7A 106.3(6) . . ?
F9A C215 F8A 106.1(6) . . ?
F9A C215 C211 113.6(6) . . ?
F10 C216 C213 109.3(3) . . ?
F10A C216 C213 111.4(4) . . ?
F11 C216 F10 105.8(3) . . ?
F11 C216 F12 109.6(3) . . ?
F11 C216 C213 115.0(3) . . ?
F11A C216 F10A 106.9(4) . . ?
F11A C216 F12A 107.2(5) . . ?
F11A C216 C213 117.6(5) . . ?
F12 C216 F10 103.6(3) . . ?
F12 C216 C213 112.7(3) . . ?
F12A C216 F10A 101.5(5) . . ?
F12A C216 C213 111.0(4) . . ?
C218 C217 C222 115.35(18) . . ?
C218 C217 B200 125.41(17) . . ?
C222 C217 B200 119.16(17) . . ?
C219 C218 C217 122.22(18) . . ?
C218 C219 C223 119.17(19) . . ?
C220 C219 C218 121.05(19) . . ?
C220 C219 C223 119.78(19) . . ?
C219 C220 C221 117.76(19) . . ?
C220 C221 C224 119.60(19) . . ?
C222 C221 C220 120.97(19) . . ?
C222 C221 C224 119.28(19) . . ?
C221 C222 C217 122.63(19) . . ?
F13 C223 F14 107.3(2) . . ?
F13 C223 F15 106.8(2) . . ?
F13 C223 C219 113.61(19) . . ?
F14 C223 C219 112.32(19) . . ?
F15 C223 F14 104.18(19) . . ?
F15 C223 C219 112.0(2) . . ?
F16 C224 F17 106.50(19) . . ?
F16 C224 F18 106.00(19) . . ?
F16 C224 C221 113.36(19) . . ?
F17 C224 C221 111.05(19) . . ?
F18 C224 F17 106.6(2) . . ?
F18 C224 C221 112.88(19) . . ?
C226 C225 C230 115.25(18) . . ?
C226 C225 B200 120.83(17) . . ?
C230 C225 B200 123.77(18) . . ?
C227 C226 C225 122.77(18) . . ?
C226 C227 C231 118.67(18) . . ?
C228 C227 C226 120.91(19) . . ?
C228 C227 C231 120.40(19) . . ?
C227 C228 C229 117.47(19) . . ?
C228 C229 C232 118.91(18) . . ?
C230 C229 C228 121.25(18) . . ?
C230 C229 C232 119.82(18) . . ?
C229 C230 C225 122.23(19) . . ?
F19 C231 F20 107.1(4) . . ?
F19 C231 F21 106.1(4) . . ?
F19 C231 C227 114.0(3) . . ?
F19A C231 C227 111.9(4) . . ?
F20 C231 C227 112.1(3) . . ?
F20A C231 F19A 105.7(5) . . ?
F20A C231 F21A 107.0(5) . . ?
F20A C231 C227 113.2(4) . . ?
F21 C231 F20 104.6(4) . . ?
F21 C231 C227 112.2(4) . . ?
F21A C231 F19A 105.4(5) . . ?
F21A C231 C227 113.0(4) . . ?
F22 C232 F23 107.1(4) . . ?
F22 C232 F24 107.1(4) . . ?
F22 C232 C229 115.0(3) . . ?
F22A C232 F23A 105.7(4) . . ?
F22A C232 F24A 107.6(4) . . ?
F22A C232 C229 115.0(4) . . ?
F23 C232 C229 111.4(3) . . ?
F23A C232 C229 111.0(4) . . ?
F24 C232 F23 103.4(4) . . ?
F24 C232 C229 112.0(3) . . ?
F24A C232 F23A 104.1(4) . . ?
F24A C232 C229 112.7(3) . . ?
C209 B200 C201 106.70(16) . . ?
C209 B200 C217 110.41(16) . . ?
C209 B200 C225 111.45(16) . . ?
C217 B200 C201 111.95(16) . . ?
C225 B200 C201 111.87(16) . . ?
C225 B200 C217 104.56(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.170
_oxdiff_exptl_absorpt_empirical_full_min 0.426
