# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_0558abc19s
_database_code_depnum_ccdc_archive 'CCDC 1988128'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(C6H6)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0558abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 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_0558abc19s          
; 
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             2019-10-01
_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         'C31 H27 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C63 H39 B F24 N5 Rh'
_chemical_formula_weight         1435.71
_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'
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                   12.09830(17)
_cell_length_b                   12.74775(18)
_cell_length_c                   20.3042(3)
_cell_angle_alpha                106.1573(12)
_cell_angle_beta                 100.5701(12)
_cell_angle_gamma                91.9771(11)
_cell_volume                     2944.55(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4670
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 12 0.1182
-8 0 0 0.0206
2 6 -12 0.0993
8 0 1 0.0199
4 -7 3 0.1158
2 1 11 0.0554
-4 7 -3 0.1026
-4 5 -9 0.0994
-1 -2 -11 0.0731

_exptl_crystal_recrystallization_method 
'Crystals grown from (1:1 C6H6:1,2-F2C6H4)-hexane at 293 K'
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.043
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
-0.7987 -5.6910 11.7084 0.5742 0.0426 0.8176
-7.6179 -0.3541 -0.2283 0.8086 0.0443 -0.5867
2.0540 5.6836 -11.5342 -0.7017 -0.0495 -0.7107
7.5904 0.1981 0.5485 -0.7923 -0.0431 0.6086
3.8338 -7.3349 2.9274 -0.0356 0.6891 0.7238
1.6395 0.6454 11.2564 0.0472 -0.6542 0.7549
-3.8036 7.3635 -2.6760 0.0367 -0.7053 -0.7079
-3.8533 5.1300 -8.8736 -0.0012 -0.1301 -0.9915
-1.1995 -1.5031 -10.9623 -0.0515 0.7373 -0.6736

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0263
_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       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.074
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_min         6.512
_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 0.998
_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    -66.00  33.00   1.00    1.20    --  -41.82  37.00-150.00   99
  2  ω   -116.00 -17.00   1.00    1.20    --  -41.82 -37.00  30.00   99
  3  ω    -74.00  34.00   1.00    1.20    --  -41.82  77.00 -60.00  108
  4  ω      9.00  42.00   1.00    1.20    --   41.82  80.00-169.55   33
  5  ω      9.00  42.00   1.00    1.20    --   41.82  76.00  45.64   33
  6  ω      9.00  42.00   1.00    1.20    --   41.82  76.00 123.62   33
  7  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00-180.00   83
  8  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 120.00   83
  9  ω     97.00 178.00   1.00    4.00    --  107.00 125.00-180.00   81
 10  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00   0.00   83
 11  ω    103.00 178.00   1.00    4.00    --  107.00  77.00-180.00   75
 12  ω     78.00 178.00   1.00    4.00    --  107.00  61.00 -30.00  100
 13  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00 -30.00   83
 14  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 -30.00   78
 15  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00  90.00   83
 16  ω     81.00 178.00   1.00    4.00    --  107.00  45.00 -60.00   97
 17  ω     81.00 178.00   1.00    4.00    --  107.00  45.00-120.00   97
 18  ω     97.00 178.00   1.00    4.00    --  107.00 125.00 150.00   81
 19  ω     34.00 112.00   1.00    4.00    --  107.00-125.00 -60.00   78
 20  ω     24.00 107.00   1.00    4.00    --  107.00 -94.00  30.00   83
 21  ω     75.00 178.00   1.00    4.00    --  107.00  73.00-116.33  103
 22  ω     35.00 136.00   1.00    4.00    --  107.00 -61.00  90.00  101
 23  ω     35.00 136.00   1.00    4.00    --  107.00 -61.00 120.00  101
 24  ω    103.00 178.00   1.00    4.00    --  107.00  77.00 -90.00   75
 25  ω     34.00 112.00   1.00    4.00    --  107.00-125.00   0.00   78
 26  ω    103.00 178.00   1.00    4.00    --  107.00  77.00 -60.00   75
 27  ω     81.00 178.00   1.00    4.00    --  107.00  45.00 120.00   97
 28  ω    -87.00  -6.00   1.00    1.20    --  -41.82 125.00   0.00   81
 29  ω     17.00 116.00   1.00    1.20    --   41.82  37.00-120.00   99
 30  ω      7.00  33.00   1.00    1.20    --   41.82  84.00  -2.93   26
 31  ω      8.00  42.00   1.00    1.20    --   41.82  82.00 -43.22   34
 32  ω      8.00  42.00   1.00    1.20    --   41.82  81.00-100.38   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 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      -0.1048832000
_diffrn_orient_matrix_UB_12      -0.0412589000
_diffrn_orient_matrix_UB_13      0.0218321000
_diffrn_orient_matrix_UB_21      0.0010312000
_diffrn_orient_matrix_UB_22      -0.1140526000
_diffrn_orient_matrix_UB_23      -0.0517282000
_diffrn_orient_matrix_UB_31      0.0769200000
_diffrn_orient_matrix_UB_32      -0.0353731000
_diffrn_orient_matrix_UB_33      0.0578846000
_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                10656
_reflns_number_total             11159
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         0.753
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     540
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.201
_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)+(0.0402P)²+2.1940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0804
_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
 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
 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
 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
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 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 F20
\\sim F21 \\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(F8) \\sim Ueq,
Uanis(F9) \\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(F20)
\\sim Ueq, Uanis(F21) \\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(F14A) = Uanis(F14)
Uanis(F13A) = Uanis(F13)
Uanis(F15) = Uanis(F15A)
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24),
  C29(H29), C30(H30), C34(H34), C35(H35), 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:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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 0.71058(2) 0.18377(2) 0.26834(2) 0.02052(5) Uani 1 1 d . . . . .
N20 N 0.70490(14) 0.12558(14) 0.16333(9) 0.0238(3) Uani 1 1 d . . . . .
N26 N 0.78224(14) -0.01812(14) 0.19220(9) 0.0263(3) Uani 1 1 d . . . . .
N28 N 0.83209(15) -0.02054(15) 0.29872(10) 0.0298(4) Uani 1 1 d . . . . .
N31 N 0.61904(15) 0.27886(15) 0.15995(10) 0.0294(4) Uani 1 1 d . . . . .
N33 N 0.58181(15) 0.39409(15) 0.25104(11) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.9884(2) 0.1727(2) 0.24526(16) 0.0456(6) Uani 1 1 d . . . . .
H1 H 1.0252 0.1125 0.2550 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9838(2) 0.1916(2) 0.18147(17) 0.0509(7) Uani 1 1 d . . . . .
H2 H 1.0163 0.1437 0.1468 0.061 Uiso 1 1 calc R . . . .
C3 C 0.9314(2) 0.2809(2) 0.16745(15) 0.0483(6) Uani 1 1 d . . . . .
H3 H 0.9287 0.2939 0.1234 0.058 Uiso 1 1 calc R . . . .
C4 C 0.8837(2) 0.3500(2) 0.21715(14) 0.0403(5) Uani 1 1 d . . . . .
H4 H 0.8489 0.4113 0.2076 0.048 Uiso 1 1 calc R . . . .
C5 C 0.88623(19) 0.33065(19) 0.28172(13) 0.0354(5) Uani 1 1 d . . . . .
H5 H 0.8521 0.3778 0.3158 0.042 Uiso 1 1 calc R . . . .
C6 C 0.9388(2) 0.2422(2) 0.29581(14) 0.0388(5) Uani 1 1 d . . . . .
H6 H 0.9412 0.2287 0.3398 0.047 Uiso 1 1 calc R . . . .
C7 C 0.56108(16) 0.10234(16) 0.26169(11) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.49498(17) 0.03354(17) 0.20054(11) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.5202 0.0209 0.1576 0.035 Uiso 1 1 calc R . . . .
C9 C 0.39175(19) -0.01696(19) 0.20212(13) 0.0354(5) Uani 1 1 d . . . . .
H9 H 0.3463 -0.0632 0.1601 0.042 Uiso 1 1 calc R . . . .
C10 C 0.35555(19) 0.0002(2) 0.26474(14) 0.0384(5) Uani 1 1 d . . . . .
H10 H 0.2849 -0.0336 0.2657 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4222(2) 0.0666(2) 0.32608(13) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.3975 0.0768 0.3691 0.044 Uiso 1 1 calc R . . . .
C12 C 0.52492(17) 0.11876(17) 0.32551(11) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.60171(19) 0.19319(18) 0.38643(11) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.5814(2) 0.2248(2) 0.45435(13) 0.0428(6) Uani 1 1 d . . . . .
H14 H 0.5153 0.1950 0.4642 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6572(3) 0.2994(3) 0.50733(13) 0.0496(7) Uani 1 1 d . . . . .
H15 H 0.6425 0.3219 0.5533 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7543(2) 0.3411(2) 0.49341(12) 0.0434(6) Uani 1 1 d . . . . .
H16 H 0.8064 0.3920 0.5300 0.052 Uiso 1 1 calc R . . . .
C17 C 0.7762(2) 0.30893(19) 0.42603(12) 0.0346(5) Uani 1 1 d . . . . .
H17 H 0.8438 0.3375 0.4173 0.041 Uiso 1 1 calc R . . . .
C18 C 0.70018(18) 0.23519(17) 0.37094(11) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.73875(18) 0.02649(17) 0.13767(11) 0.0277(4) Uani 1 1 d . . . . .
C22 C 0.7273(2) -0.0211(2) 0.06678(12) 0.0395(5) Uani 1 1 d . . . . .
H22 H 0.7517 -0.0915 0.0485 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6783(3) 0.0388(2) 0.02321(13) 0.0475(6) Uani 1 1 d . . . . .
H23 H 0.6705 0.0091 -0.0260 0.057 Uiso 1 1 calc R . . . .
C24 C 0.6407(2) 0.1406(2) 0.04948(13) 0.0424(6) Uani 1 1 d . . . . .
H24 H 0.6065 0.1806 0.0193 0.051 Uiso 1 1 calc R . . . .
C25 C 0.65492(18) 0.18130(18) 0.12133(11) 0.0292(4) Uani 1 1 d . . . . .
C27 C 0.78071(16) 0.04037(16) 0.26072(10) 0.0241(4) Uani 1 1 d . . . . .
C29 C 0.8667(2) -0.11466(19) 0.25659(14) 0.0375(5) Uani 1 1 d . . . . .
H29 H 0.9054 -0.1696 0.2722 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8357(2) -0.11355(18) 0.19027(13) 0.0348(5) Uani 1 1 d . . . . .
H30 H 0.8477 -0.1672 0.1498 0.042 Uiso 1 1 calc R . . . .
C32 C 0.62889(17) 0.29990(17) 0.23183(11) 0.0265(4) Uani 1 1 d . . . . .
C34 C 0.5445(2) 0.4325(2) 0.19347(15) 0.0406(6) Uani 1 1 d . . . . .
H34 H 0.5088 0.4980 0.1945 0.049 Uiso 1 1 calc R . . . .
C35 C 0.5678(2) 0.3615(2) 0.13694(14) 0.0380(5) Uani 1 1 d . . . . .
H35 H 0.5524 0.3665 0.0904 0.046 Uiso 1 1 calc R . . . .
C36 C 0.8538(2) 0.0128(2) 0.37527(13) 0.0402(5) Uani 1 1 d . . . . .
H36A H 0.8625 -0.0522 0.3919 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.7903 0.0505 0.3915 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.9231 0.0624 0.3937 0.060 Uiso 1 1 calc GR . . . .
C37 C 0.5708(2) 0.4496(2) 0.32265(14) 0.0413(5) Uani 1 1 d . . . . .
H37A H 0.5845 0.3991 0.3513 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.4944 0.4729 0.3224 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.6260 0.5139 0.3422 0.062 Uiso 1 1 calc GR . . . .
F1 F 0.4331(3) 0.7219(4) 0.06193(16) 0.0931(13) Uani 0.790(5) 1 d D U P A 1
F1A F 0.6092(7) 0.6587(11) 0.1052(5) 0.080(3) Uani 0.210(5) 1 d D U P A 2
F2 F 0.5216(3) 0.5906(2) 0.07471(13) 0.0741(9) Uani 0.790(5) 1 d D U P A 1
F2A F 0.5247(11) 0.7952(5) 0.0971(4) 0.073(3) Uani 0.210(5) 1 d D U P A 2
F3 F 0.6056(3) 0.7484(4) 0.11230(14) 0.0965(14) Uani 0.790(5) 1 d D U P A 1
F3A F 0.4432(8) 0.6399(9) 0.0515(3) 0.077(3) Uani 0.210(5) 1 d D U P A 2
F4 F 0.5933(6) 0.9060(3) 0.3945(4) 0.0727(19) Uani 0.562(16) 1 d D U P B 1
F4A F 0.6026(8) 0.7278(6) 0.4062(4) 0.0486(18) Uani 0.438(16) 1 d D U P B 2
F5 F 0.7040(3) 0.7872(5) 0.3592(3) 0.0505(13) Uani 0.562(16) 1 d D U P B 1
F5A F 0.5516(9) 0.8849(7) 0.4104(4) 0.081(3) Uani 0.438(16) 1 d D U P B 2
F6 F 0.5831(6) 0.7513(7) 0.4157(3) 0.0622(19) Uani 0.562(16) 1 d D U P B 1
F6A F 0.6958(6) 0.8343(12) 0.3679(4) 0.085(3) Uani 0.438(16) 1 d D U P B 2
F7 F 0.27668(15) 0.27341(12) 0.06025(7) 0.0498(4) Uani 1 1 d . U . . .
F8 F 0.19766(14) 0.14798(14) 0.09221(9) 0.0603(5) Uani 1 1 d . U . . .
F9 F 0.37438(12) 0.18894(11) 0.12354(7) 0.0400(3) Uani 1 1 d . U . . .
F10 F 0.2427(2) 0.23047(13) 0.35933(9) 0.0661(5) Uani 1 1 d . U . . .
F11 F 0.36343(18) 0.3685(2) 0.40805(10) 0.0858(7) Uani 1 1 d . U . . .
F12 F 0.18917(18) 0.38441(14) 0.40523(8) 0.0603(5) Uani 1 1 d . U . . .
F13 F 0.0709(5) 0.9384(2) 0.1189(2) 0.0908(11) Uani 0.616(3) 1 d D U P C 1
F13A F 0.0692(8) 0.8237(4) 0.0016(3) 0.0908(11) Uani 0.384(3) 1 d D U P C 2
F14 F -0.0214(3) 0.8583(4) 0.0177(3) 0.1093(15) Uani 0.616(3) 1 d D U P C 1
F14A F 0.1349(5) 0.9195(5) 0.1042(4) 0.1093(15) Uani 0.384(3) 1 d D U P C 2
F15 F 0.1520(3) 0.8506(3) 0.0440(2) 0.0611(7) Uani 0.616(3) 1 d D U P C 1
F15A F -0.0346(4) 0.9036(4) 0.0647(3) 0.0611(7) Uani 0.384(3) 1 d D U P C 2
F16 F -0.1464(2) 0.39996(19) 0.0256(3) 0.0587(10) Uani 0.808(15) 1 d D U P D 1
F16A F -0.2557(9) 0.5300(13) 0.0805(10) 0.064(4) Uani 0.192(15) 1 d D U P D 2
F17 F -0.2391(3) 0.5263(4) -0.0025(2) 0.0592(11) Uani 0.808(15) 1 d D U P D 1
F17A F -0.1522(11) 0.4015(6) 0.0517(10) 0.052(4) Uani 0.192(15) 1 d D U P D 2
F18 F -0.2337(3) 0.5006(3) 0.09674(15) 0.0488(9) Uani 0.808(15) 1 d D U P D 1
F18A F -0.2057(15) 0.4934(14) -0.0183(4) 0.057(4) Uani 0.192(15) 1 d D U P D 2
F19 F 0.15359(19) 1.04068(12) 0.38325(9) 0.0625(5) Uani 1 1 d . U . . .
F20 F 0.28309(14) 0.99684(14) 0.45363(11) 0.0677(5) Uani 1 1 d . U . . .
F21 F 0.12144(14) 1.02877(11) 0.48074(8) 0.0462(4) Uani 1 1 d . U . . .
F22 F -0.12058(15) 0.70949(14) 0.45408(10) 0.0598(5) Uani 1 1 d . U . . .
F23 F -0.03879(15) 0.56082(13) 0.42483(10) 0.0553(4) Uani 1 1 d . U . . .
F24 F -0.16538(13) 0.59989(15) 0.34988(10) 0.0578(4) Uani 1 1 d . U . . .
C201 C 0.32528(16) 0.67645(15) 0.23690(10) 0.0215(4) Uani 1 1 d . . . . .
C202 C 0.36414(17) 0.67021(15) 0.17515(10) 0.0238(4) Uani 1 1 d . . . . .
H202 H 0.3135 0.6406 0.1315 0.029 Uiso 1 1 calc R . . . .
C203 C 0.47415(17) 0.70584(17) 0.17555(11) 0.0280(4) Uani 1 1 d D . . . .
C204 C 0.55156(18) 0.74932(18) 0.23800(12) 0.0314(4) Uani 1 1 d . . . . .
H204 H 0.6264 0.7752 0.2384 0.038 Uiso 1 1 calc R . . . .
C205 C 0.51577(18) 0.75361(17) 0.29944(12) 0.0303(4) Uani 1 1 d D . . . .
C206 C 0.40535(17) 0.71769(16) 0.29889(11) 0.0261(4) Uani 1 1 d . . . . .
H206 H 0.3839 0.7214 0.3421 0.031 Uiso 1 1 calc R . . . .
C207 C 0.51025(19) 0.6957(2) 0.10757(13) 0.0387(5) Uani 1 1 d D . . . .
C208 C 0.5952(2) 0.8001(2) 0.36851(13) 0.0431(6) Uani 1 1 d D . . . .
C209 C 0.21343(15) 0.50044(15) 0.23653(10) 0.0210(4) Uani 1 1 d . . . . .
C210 C 0.22987(16) 0.42024(16) 0.17684(10) 0.0222(4) Uani 1 1 d . . . . .
H210 H 0.2209 0.4374 0.1336 0.027 Uiso 1 1 calc R . . . .
C211 C 0.25883(16) 0.31650(16) 0.17889(10) 0.0236(4) Uani 1 1 d . . . . .
C212 C 0.27064(17) 0.28663(16) 0.24071(11) 0.0266(4) Uani 1 1 d . . . . .
H212 H 0.2904 0.2157 0.2422 0.032 Uiso 1 1 calc R . . . .
C213 C 0.25257(17) 0.36387(17) 0.29982(11) 0.0266(4) Uani 1 1 d . . . . .
C214 C 0.22633(16) 0.46862(16) 0.29794(10) 0.0238(4) Uani 1 1 d . . . . .
H214 H 0.2168 0.5204 0.3399 0.029 Uiso 1 1 calc R . . . .
C215 C 0.27593(18) 0.23292(17) 0.11441(11) 0.0282(4) Uani 1 1 d . . . . .
C216 C 0.2635(2) 0.33718(19) 0.36819(12) 0.0368(5) Uani 1 1 d . . . . .
C217 C 0.10787(16) 0.63849(15) 0.16783(10) 0.0210(4) Uani 1 1 d . . . . .
C218 C 0.11684(16) 0.73180(16) 0.14465(10) 0.0239(4) Uani 1 1 d . . . . .
H218 H 0.1786 0.7856 0.1671 0.029 Uiso 1 1 calc R . . . .
C219 C 0.03867(17) 0.74822(17) 0.09012(11) 0.0266(4) Uani 1 1 d D . . . .
C220 C -0.05496(17) 0.67335(17) 0.05714(11) 0.0266(4) Uani 1 1 d . . . . .
H220 H -0.1087 0.6844 0.0198 0.032 Uiso 1 1 calc R . . . .
C221 C -0.06747(16) 0.58213(16) 0.08052(10) 0.0251(4) Uani 1 1 d D . . . .
C222 C 0.01306(16) 0.56439(16) 0.13415(10) 0.0234(4) Uani 1 1 d . . . . .
H222 H 0.0031 0.5001 0.1482 0.028 Uiso 1 1 calc R . . . .
C223 C 0.05619(18) 0.84788(19) 0.06637(12) 0.0369(5) Uani 1 1 d D . . . .
C224 C -0.17051(18) 0.50278(18) 0.04936(11) 0.0321(5) Uani 1 1 d D . . . .
C225 C 0.14536(16) 0.69546(15) 0.30302(10) 0.0216(4) Uani 1 1 d . . . . .
C226 C 0.17930(17) 0.80595(16) 0.33899(10) 0.0227(4) Uani 1 1 d . . . . .
H226 H 0.2367 0.8428 0.3252 0.027 Uiso 1 1 calc R . . . .
C227 C 0.13159(17) 0.86338(16) 0.39426(10) 0.0236(4) Uani 1 1 d . . . . .
C228 C 0.04833(17) 0.81312(16) 0.41674(10) 0.0248(4) Uani 1 1 d . . . . .
H228 H 0.0178 0.8517 0.4555 0.030 Uiso 1 1 calc R . . . .
C229 C 0.01115(17) 0.70450(17) 0.38062(11) 0.0262(4) Uani 1 1 d . . . . .
C230 C 0.05746(17) 0.64796(16) 0.32476(11) 0.0252(4) Uani 1 1 d . . . . .
H230 H 0.0286 0.5744 0.3003 0.030 Uiso 1 1 calc R . . . .
C231 C 0.1727(2) 0.98168(18) 0.42868(12) 0.0339(5) Uani 1 1 d . . . . .
C232 C -0.0778(2) 0.6450(2) 0.40316(14) 0.0396(5) Uani 1 1 d . . . . .
B200 B 0.19756(18) 0.62741(17) 0.23604(11) 0.0208(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 N20 2.0405(17) . ?
Rh1 C5 2.707(2) . ?
Rh1 C6 2.748(2) . ?
Rh1 C7 2.017(2) . ?
Rh1 C18 2.031(2) . ?
Rh1 C27 2.021(2) . ?
Rh1 C32 2.040(2) . ?
N20 C21 1.335(3) . ?
N20 C25 1.332(3) . ?
N26 C21 1.408(3) . ?
N26 C27 1.387(3) . ?
N26 C30 1.392(3) . ?
N28 C27 1.332(3) . ?
N28 C29 1.394(3) . ?
N28 C36 1.463(3) . ?
N31 C25 1.403(3) . ?
N31 C32 1.390(3) . ?
N31 C35 1.388(3) . ?
N33 C32 1.337(3) . ?
N33 C34 1.397(3) . ?
N33 C37 1.462(3) . ?
C1 C2 1.374(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.386(4) . ?
C7 C8 1.390(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.393(3) . ?
C12 C13 1.469(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.382(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.392(3) . ?
C17 C18 1.399(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.381(3) . ?
C29 C30 1.334(4) . ?
C34 C35 1.331(4) . ?
F1 C207 1.311(3) . ?
F1A C207 1.306(5) . ?
F2 C207 1.344(3) . ?
F2A C207 1.353(5) . ?
F3 C207 1.289(3) . ?
F3A C207 1.277(5) . ?
F4 C208 1.308(4) . ?
F4A C208 1.348(5) . ?
F5 C208 1.373(4) . ?
F5A C208 1.364(5) . ?
F6 C208 1.305(4) . ?
F6A C208 1.283(5) . ?
F7 C215 1.340(3) . ?
F8 C215 1.332(3) . ?
F9 C215 1.338(2) . ?
F10 C216 1.330(3) . ?
F11 C216 1.305(3) . ?
F12 C216 1.331(3) . ?
F13 C223 1.316(4) . ?
F13A C223 1.305(4) . ?
F14 C223 1.271(3) . ?
F14A C223 1.270(4) . ?
F15 C223 1.323(3) . ?
F15A C223 1.329(4) . ?
F16 C224 1.327(3) . ?
F16A C224 1.313(5) . ?
F17 C224 1.327(3) . ?
F17A C224 1.330(6) . ?
F18 C224 1.339(3) . ?
F18A C224 1.331(5) . ?
F19 C231 1.338(3) . ?
F20 C231 1.326(3) . ?
F21 C231 1.332(3) . ?
F22 C232 1.329(3) . ?
F23 C232 1.338(3) . ?
F24 C232 1.347(3) . ?
C201 C202 1.401(3) . ?
C201 C206 1.396(3) . ?
C201 B200 1.642(3) . ?
C202 C203 1.389(3) . ?
C203 C204 1.389(3) . ?
C203 C207 1.496(3) . ?
C204 C205 1.381(3) . ?
C205 C206 1.394(3) . ?
C205 C208 1.498(3) . ?
C209 C210 1.402(3) . ?
C209 C214 1.399(3) . ?
C209 B200 1.639(3) . ?
C210 C211 1.389(3) . ?
C211 C212 1.395(3) . ?
C211 C215 1.493(3) . ?
C212 C213 1.382(3) . ?
C213 C214 1.392(3) . ?
C213 C216 1.503(3) . ?
C217 C218 1.403(3) . ?
C217 C222 1.398(3) . ?
C217 B200 1.638(3) . ?
C218 C219 1.387(3) . ?
C219 C220 1.391(3) . ?
C219 C223 1.500(3) . ?
C220 C221 1.386(3) . ?
C221 C222 1.396(3) . ?
C221 C224 1.498(3) . ?
C225 C226 1.401(3) . ?
C225 C230 1.403(3) . ?
C225 B200 1.642(3) . ?
C226 C227 1.392(3) . ?
C227 C228 1.386(3) . ?
C227 C231 1.498(3) . ?
C228 C229 1.389(3) . ?
C229 C230 1.388(3) . ?
C229 C232 1.503(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
N20 Rh1 C5 90.56(7) . . ?
N20 Rh1 C6 92.20(7) . . ?
C5 Rh1 C6 29.43(7) . . ?
C7 Rh1 N20 93.05(8) . . ?
C7 Rh1 C5 167.91(7) . . ?
C7 Rh1 C6 161.40(7) . . ?
C7 Rh1 C18 81.35(9) . . ?
C7 Rh1 C27 87.80(8) . . ?
C7 Rh1 C32 90.29(8) . . ?
C18 Rh1 N20 174.32(8) . . ?
C18 Rh1 C5 94.75(8) . . ?
C18 Rh1 C6 93.42(8) . . ?
C18 Rh1 C32 100.89(8) . . ?
C27 Rh1 N20 77.98(7) . . ?
C27 Rh1 C5 104.24(8) . . ?
C27 Rh1 C6 75.87(8) . . ?
C27 Rh1 C18 102.59(8) . . ?
C27 Rh1 C32 155.87(8) . . ?
C32 Rh1 N20 78.10(8) . . ?
C32 Rh1 C5 79.16(8) . . ?
C32 Rh1 C6 108.25(8) . . ?
C21 N20 Rh1 119.08(14) . . ?
C25 N20 Rh1 118.98(14) . . ?
C25 N20 C21 121.43(18) . . ?
C27 N26 C21 119.18(17) . . ?
C27 N26 C30 110.54(17) . . ?
C30 N26 C21 130.17(19) . . ?
C27 N28 C29 111.49(19) . . ?
C27 N28 C36 122.96(19) . . ?
C29 N28 C36 125.46(19) . . ?
C32 N31 C25 119.50(17) . . ?
C35 N31 C25 129.5(2) . . ?
C35 N31 C32 110.90(19) . . ?
C32 N33 C34 110.9(2) . . ?
C32 N33 C37 124.63(19) . . ?
C34 N33 C37 124.49(19) . . ?
C2 C1 C6 119.9(3) . . ?
C1 C2 C3 120.2(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 120.2(2) . . ?
C4 C5 Rh1 108.58(15) . . ?
C6 C5 Rh1 76.94(13) . . ?
C6 C5 C4 119.6(2) . . ?
C1 C6 Rh1 109.82(16) . . ?
C5 C6 Rh1 73.63(13) . . ?
C5 C6 C1 119.9(2) . . ?
C8 C7 Rh1 125.24(16) . . ?
C8 C7 C12 119.79(19) . . ?
C12 C7 Rh1 114.96(15) . . ?
C7 C8 C9 120.1(2) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 120.1(2) . . ?
C10 C11 C12 120.8(2) . . ?
C7 C12 C13 114.82(18) . . ?
C11 C12 C7 119.1(2) . . ?
C11 C12 C13 126.0(2) . . ?
C14 C13 C12 124.9(2) . . ?
C14 C13 C18 120.8(2) . . ?
C18 C13 C12 114.25(18) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C15 C16 C17 120.3(2) . . ?
C16 C17 C18 121.1(2) . . ?
C13 C18 Rh1 114.62(15) . . ?
C17 C18 Rh1 127.72(17) . . ?
C17 C18 C13 117.6(2) . . ?
N20 C21 N26 110.60(18) . . ?
N20 C21 C22 121.6(2) . . ?
C22 C21 N26 127.8(2) . . ?
C21 C22 C23 116.7(2) . . ?
C24 C23 C22 121.9(2) . . ?
C25 C24 C23 117.2(2) . . ?
N20 C25 N31 111.11(18) . . ?
N20 C25 C24 121.0(2) . . ?
C24 C25 N31 127.8(2) . . ?
N26 C27 Rh1 112.98(13) . . ?
N28 C27 Rh1 142.84(16) . . ?
N28 C27 N26 104.12(17) . . ?
C30 C29 N28 107.53(19) . . ?
C29 C30 N26 106.3(2) . . ?
N31 C32 Rh1 112.05(14) . . ?
N33 C32 Rh1 143.86(17) . . ?
N33 C32 N31 104.05(18) . . ?
C35 C34 N33 108.2(2) . . ?
C34 C35 N31 106.0(2) . . ?
C202 C201 B200 122.07(17) . . ?
C206 C201 C202 115.59(18) . . ?
C206 C201 B200 122.09(17) . . ?
C203 C202 C201 122.28(19) . . ?
C202 C203 C207 119.43(19) . . ?
C204 C203 C202 121.1(2) . . ?
C204 C203 C207 119.49(19) . . ?
C205 C204 C203 117.6(2) . . ?
C204 C205 C206 121.2(2) . . ?
C204 C205 C208 120.1(2) . . ?
C206 C205 C208 118.6(2) . . ?
C205 C206 C201 122.21(19) . . ?
F1 C207 F2 102.3(3) . . ?
F1 C207 C203 112.5(2) . . ?
F1A C207 F2A 102.8(5) . . ?
F1A C207 C203 113.7(4) . . ?
F2 C207 C203 111.1(2) . . ?
F2A C207 C203 111.1(3) . . ?
F3 C207 F1 109.3(3) . . ?
F3 C207 F2 105.2(3) . . ?
F3 C207 C203 115.3(2) . . ?
F3A C207 F1A 106.8(5) . . ?
F3A C207 F2A 103.3(5) . . ?
F3A C207 C203 117.7(4) . . ?
F4 C208 F5 104.3(3) . . ?
F4 C208 C205 113.2(3) . . ?
F4A C208 F5A 101.4(4) . . ?
F4A C208 C205 110.8(4) . . ?
F5 C208 C205 109.0(3) . . ?
F5A C208 C205 110.8(3) . . ?
F6 C208 F4 109.7(4) . . ?
F6 C208 F5 105.2(4) . . ?
F6 C208 C205 114.5(4) . . ?
F6A C208 F4A 107.9(4) . . ?
F6A C208 F5A 106.9(4) . . ?
F6A C208 C205 117.6(4) . . ?
C210 C209 B200 121.42(16) . . ?
C214 C209 C210 115.67(17) . . ?
C214 C209 B200 122.39(17) . . ?
C211 C210 C209 122.09(18) . . ?
C210 C211 C212 121.11(18) . . ?
C210 C211 C215 120.81(18) . . ?
C212 C211 C215 118.07(18) . . ?
C213 C212 C211 117.65(18) . . ?
C212 C213 C214 121.03(18) . . ?
C212 C213 C216 120.51(19) . . ?
C214 C213 C216 118.45(19) . . ?
C213 C214 C209 122.41(18) . . ?
F7 C215 C211 113.39(17) . . ?
F8 C215 F7 106.65(19) . . ?
F8 C215 F9 105.02(17) . . ?
F8 C215 C211 113.17(18) . . ?
F9 C215 F7 104.92(18) . . ?
F9 C215 C211 112.94(17) . . ?
F10 C216 F12 104.5(2) . . ?
F10 C216 C213 112.3(2) . . ?
F11 C216 F10 107.8(2) . . ?
F11 C216 F12 106.8(2) . . ?
F11 C216 C213 112.6(2) . . ?
F12 C216 C213 112.22(18) . . ?
C218 C217 B200 120.22(17) . . ?
C222 C217 C218 115.95(17) . . ?
C222 C217 B200 123.50(17) . . ?
C219 C218 C217 122.30(19) . . ?
C218 C219 C220 120.84(19) . . ?
C218 C219 C223 119.31(19) . . ?
C220 C219 C223 119.85(18) . . ?
C221 C220 C219 117.91(18) . . ?
C220 C221 C222 121.04(19) . . ?
C220 C221 C224 119.70(18) . . ?
C222 C221 C224 119.24(18) . . ?
C221 C222 C217 121.90(18) . . ?
F13 C223 F15 101.9(3) . . ?
F13 C223 C219 111.6(2) . . ?
F13A C223 F15A 102.4(4) . . ?
F13A C223 C219 112.8(3) . . ?
F14 C223 F13 108.7(3) . . ?
F14 C223 F15 106.6(3) . . ?
F14 C223 C219 115.1(2) . . ?
F14A C223 F13A 108.6(4) . . ?
F14A C223 F15A 103.5(4) . . ?
F14A C223 C219 116.5(3) . . ?
F15 C223 C219 111.97(19) . . ?
F15A C223 C219 111.8(2) . . ?
F16 C224 F18 104.9(2) . . ?
F16 C224 C221 113.0(2) . . ?
F16A C224 F17A 106.3(5) . . ?
F16A C224 F18A 107.5(5) . . ?
F16A C224 C221 113.2(5) . . ?
F17 C224 F16 107.4(2) . . ?
F17 C224 F18 105.4(2) . . ?
F17 C224 C221 113.7(2) . . ?
F17A C224 F18A 104.9(5) . . ?
F17A C224 C221 112.9(5) . . ?
F18 C224 C221 111.70(19) . . ?
F18A C224 C221 111.5(5) . . ?
C226 C225 C230 115.54(18) . . ?
C226 C225 B200 122.81(17) . . ?
C230 C225 B200 121.50(17) . . ?
C227 C226 C225 122.07(18) . . ?
C226 C227 C231 117.94(18) . . ?
C228 C227 C226 121.22(18) . . ?
C228 C227 C231 120.84(18) . . ?
C227 C228 C229 117.72(18) . . ?
C228 C229 C232 120.20(19) . . ?
C230 C229 C228 120.94(19) . . ?
C230 C229 C232 118.83(19) . . ?
C229 C230 C225 122.42(19) . . ?
F19 C231 C227 111.31(19) . . ?
F20 C231 F19 105.5(2) . . ?
F20 C231 F21 107.9(2) . . ?
F20 C231 C227 112.79(19) . . ?
F21 C231 F19 105.84(19) . . ?
F21 C231 C227 113.01(19) . . ?
F22 C232 F23 107.8(2) . . ?
F22 C232 F24 106.6(2) . . ?
F22 C232 C229 113.1(2) . . ?
F23 C232 F24 104.9(2) . . ?
F23 C232 C229 112.09(19) . . ?
F24 C232 C229 111.8(2) . . ?
C201 B200 C225 113.30(16) . . ?
C209 B200 C201 103.54(15) . . ?
C209 B200 C225 111.57(15) . . ?
C217 B200 C201 110.92(15) . . ?
C217 B200 C209 113.85(15) . . ?
C217 B200 C225 103.96(15) . . ?

_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 3.225
_oxdiff_exptl_absorpt_empirical_full_min 0.755
####################################################################### 
# 
# 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_0568abc19s
_database_code_depnum_ccdc_archive 'CCDC 1988131'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(1,3-F2C6H4)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0568abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 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_0568abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-02-14
_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         'C31 H25 F2 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C63 H37 B F26 N5 Rh'
_chemical_formula_weight         1471.69
_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 0.0181 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'
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                   11.99374(14)
_cell_length_b                   12.79924(16)
_cell_length_c                   20.3888(2)
_cell_angle_alpha                106.1393(11)
_cell_angle_beta                 100.4017(10)
_cell_angle_gamma                91.6652(10)
_cell_volume                     2946.72(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44379
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4790
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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    1.659
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -8 0.1305
2 -8 3 0.1326
3 7 -9 0.0826
6 5 -6 0.0785
5 -5 7 0.1378
-5 -6 7 0.0834
-7 -3 3 0.0877
2 -2 -11 0.0715
0 -1 -12 0.0542
4 0 -12 0.0865
-5 6 3 0.1734
0 0 13 0.0514

_exptl_crystal_recrystallization_method 
'Crystals grown from 1,3-F2C6H4-cyclohexane at 293 K'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.119
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.4982 7.2636 -8.4803 0.0064 -0.0657 0.9978
2.1914 -8.0332 2.5642 0.0157 0.5409 -0.8410
2.6245 7.0585 -8.8119 0.5189 -0.0148 0.8547
5.5836 5.4405 -6.3604 0.8534 -0.0324 0.5202
4.7951 -5.1021 7.1804 0.4772 -0.0287 -0.8783
-5.2129 -5.7677 6.8286 -0.8148 0.0302 -0.5790
-7.2839 -2.6285 2.5172 -0.9964 0.0426 -0.0728
1.5323 -2.3016 -11.1964 0.0404 0.9747 0.2199
-0.2638 -1.3443 -11.6001 -0.1563 0.9132 0.3762
3.9533 -0.0477 -11.9852 0.4198 0.8350 0.3556
-5.2832 5.7167 2.9032 -0.4513 -0.7179 0.5300
-0.2345 -0.1767 12.6117 0.0472 -0.8491 -0.5261

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0241
_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       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57270
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         6.500
_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 0.998
_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    -66.00  33.00   1.00    1.00    --  -41.94  37.00  60.00   99
  2  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00-120.00   98
  3  ω    -75.00  34.00   1.00    1.00    --  -41.94  77.00 150.00  109
  4  ω      8.00  42.00   1.00    1.00    --   41.94  82.00-126.49   34
  5  ω      6.00  83.00   1.00    1.00    --   41.94 -99.00  90.00   77
  6  ω     34.00 112.00   1.00    3.00    --  107.00-125.00  60.00   78
  7  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00 -90.00   83
  8  ω    103.00 178.00   1.00    3.00    --  107.00  77.00-120.00   75
  9  ω     77.00 178.00   1.00    3.00    --  107.00  65.00 -82.92  101
 10  ω    103.00 178.00   1.00    3.00    --  107.00  77.00-180.00   75
 11  ω     97.00 178.00   1.00    3.00    --  107.00 125.00 -90.00   81
 12  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00 120.00   83
 13  ω     34.00 133.00   1.00    3.00    --  107.00 -45.00 -60.00   99
 14  ω     34.00 112.00   1.00    3.00    --  107.00-125.00 120.00   78
 15  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00-180.00   83
 16  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00-120.00   83
 17  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00  60.00   83
 18  ω    103.00 178.00   1.00    3.00    --  107.00  80.00 -22.00   75
 19  ω     34.00 112.00   1.00    3.00    --  107.00-125.00 -30.00   78
 20  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00  30.00   83
 21  ω    103.00 178.00   1.00    3.00    --  107.00  77.00-150.00   75
 22  ω     24.00 107.00   1.00    3.00    --  107.00 -94.00 -60.00   83
 23  ω     34.00 133.00   1.00    3.00    --  107.00 -45.00  60.00   99
 24  ω    103.00 178.00   1.00    3.00    --  107.00  77.00 -90.00   75
 25  ω     34.00 112.00   1.00    3.00    --  107.00-125.00  30.00   78
 26  ω     81.00 178.00   1.00    3.00    --  107.00  45.00 -30.00   97
 27  ω     35.00 136.00   1.00    3.00    --  107.00 -61.00 -90.00  101
 28  ω     35.00 136.00   1.00    3.00    --  107.00 -61.00 120.00  101
 29  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00 120.00   98
 30  ω    -87.00  -6.00   1.00    1.00    --  -41.94 125.00-150.00   81
 31  ω   -114.00 -14.00   1.00    1.00    --  -41.94 -57.00  60.00  100
 32  ω      8.00  34.00   1.00    1.00    --   41.94  83.00 -10.07   26
 33  ω      9.00  42.00   1.00    1.00    --   41.94  80.00  23.85   33
 34  ω      7.00  33.00   1.00    1.00    --   41.94  84.00-174.45   26
 35  ω     81.00 178.00   1.00    3.00    --  107.00  45.00  90.00   97
 36  ω     78.00 178.00   1.00    3.00    --  107.00  61.00-150.00  100
 37  ω     78.00 178.00   1.00    3.00    --  107.00  61.00  30.00  100
 38  ω     78.00 178.00   1.00    3.00    --  107.00  61.00 150.00  100
;
_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      0.1265624000
_diffrn_orient_matrix_UB_12      0.0346733000
_diffrn_orient_matrix_UB_13      0.0065821000
_diffrn_orient_matrix_UB_21      0.0024171000
_diffrn_orient_matrix_UB_22      -0.0885433000
_diffrn_orient_matrix_UB_23      -0.0685220000
_diffrn_orient_matrix_UB_31      -0.0339347000
_diffrn_orient_matrix_UB_32      0.0822778000
_diffrn_orient_matrix_UB_33      -0.0411950000
_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                10938
_reflns_number_total             11176
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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         0.659
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.156
_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)+(0.0406P)²+2.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0776
_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
 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
3. Uiso/Uaniso restraints and constraints
F0AA \\sim F1AA \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim
F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9 \\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 F20 \\sim F21
\\sim F22 \\sim F23 \\sim F24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F0AA) \\sim Ueq, Uanis(F1AA) \\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(F8) \\sim Ueq, Uanis(F9) \\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(F20) \\sim Ueq, Uanis(F21) \\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(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(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C34(H34), C35(H35), 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:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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 0.71129(2) 0.18194(2) 0.26877(2) 0.01890(5) Uani 1 1 d . . . . .
F0AA F 1.03373(12) 0.08941(12) 0.26387(9) 0.0490(4) Uani 1 1 d . U . . .
F1AA F 0.94208(15) 0.29737(13) 0.10954(8) 0.0529(4) Uani 1 1 d . U . . .
N20 N 0.70708(13) 0.12357(13) 0.16402(8) 0.0227(3) Uani 1 1 d . . . . .
N26 N 0.78238(14) -0.02085(13) 0.19297(9) 0.0252(3) Uani 1 1 d . . . . .
N28 N 0.83015(14) -0.02463(14) 0.29867(9) 0.0278(3) Uani 1 1 d . . . . .
N31 N 0.62143(14) 0.27748(14) 0.16069(9) 0.0271(3) Uani 1 1 d . . . . .
N33 N 0.58190(15) 0.39222(14) 0.25102(10) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.98600(18) 0.17508(18) 0.24828(13) 0.0344(5) Uani 1 1 d . . . . .
C2 C 0.98827(19) 0.19036(18) 0.18478(13) 0.0351(5) Uani 1 1 d . . . . .
H2 H 1.0221 0.1414 0.1512 0.042 Uiso 1 1 calc R . . . .
C3 C 0.93864(19) 0.28091(19) 0.17181(12) 0.0346(5) Uani 1 1 d . . . . .
C4 C 0.88850(19) 0.35301(17) 0.21854(12) 0.0341(5) Uani 1 1 d . . . . .
H4 H 0.8560 0.4146 0.2079 0.041 Uiso 1 1 calc R . . . .
C5 C 0.88652(18) 0.33340(17) 0.28227(12) 0.0328(4) Uani 1 1 d . . . . .
H5 H 0.8515 0.3819 0.3153 0.039 Uiso 1 1 calc R . . . .
C6 C 0.93473(18) 0.24451(19) 0.29806(12) 0.0342(5) Uani 1 1 d . . . . .
H6 H 0.9331 0.2310 0.3414 0.041 Uiso 1 1 calc R . . . .
C7 C 0.56068(15) 0.10163(15) 0.26186(10) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.49425(17) 0.03327(16) 0.20084(11) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.5200 0.0206 0.1581 0.032 Uiso 1 1 calc R . . . .
C9 C 0.39041(18) -0.01637(17) 0.20236(12) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.3452 -0.0625 0.1606 0.039 Uiso 1 1 calc R . . . .
C10 C 0.35270(19) 0.00119(18) 0.26459(13) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.2811 -0.0318 0.2653 0.042 Uiso 1 1 calc R . . . .
C11 C 0.41955(19) 0.06703(19) 0.32591(12) 0.0337(5) Uani 1 1 d . . . . .
H11 H 0.3942 0.0773 0.3686 0.040 Uiso 1 1 calc R . . . .
C12 C 0.52332(17) 0.11803(16) 0.32531(10) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.59977(18) 0.19209(17) 0.38602(10) 0.0273(4) Uani 1 1 d . . . . .
C14 C 0.5784(2) 0.2234(2) 0.45351(12) 0.0392(5) Uani 1 1 d . . . . .
H14 H 0.5118 0.1937 0.4632 0.047 Uiso 1 1 calc R . . . .
C15 C 0.6539(2) 0.2976(2) 0.50634(12) 0.0455(6) Uani 1 1 d . . . . .
H15 H 0.6385 0.3196 0.5521 0.055 Uiso 1 1 calc R . . . .
C16 C 0.7519(2) 0.3399(2) 0.49265(11) 0.0398(5) Uani 1 1 d . . . . .
H16 H 0.8036 0.3908 0.5290 0.048 Uiso 1 1 calc R . . . .
C17 C 0.77472(19) 0.30789(18) 0.42567(11) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.8427 0.3367 0.4170 0.038 Uiso 1 1 calc R . . . .
C18 C 0.69917(17) 0.23398(16) 0.37090(10) 0.0253(4) Uani 1 1 d . . . . .
C21 C 0.74000(17) 0.02459(16) 0.13879(10) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.7287(2) -0.02331(19) 0.06814(11) 0.0365(5) Uani 1 1 d . . . . .
H22 H 0.7522 -0.0941 0.0500 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6810(2) 0.0373(2) 0.02473(12) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.6737 0.0079 -0.0242 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6438(2) 0.1395(2) 0.05089(12) 0.0397(5) Uani 1 1 d . . . . .
H24 H 0.6103 0.1800 0.0209 0.048 Uiso 1 1 calc R . . . .
C25 C 0.65766(17) 0.17984(17) 0.12226(11) 0.0273(4) Uani 1 1 d . . . . .
C27 C 0.78070(16) 0.03750(15) 0.26106(10) 0.0231(4) Uani 1 1 d . . . . .
C29 C 0.86325(19) -0.11955(18) 0.25677(13) 0.0347(5) Uani 1 1 d . . . . .
H29 H 0.9004 -0.1754 0.2723 0.042 Uiso 1 1 calc R . . . .
C30 C 0.83314(19) -0.11779(17) 0.19068(12) 0.0334(5) Uani 1 1 d . . . . .
H30 H 0.8442 -0.1719 0.1503 0.040 Uiso 1 1 calc R . . . .
C32 C 0.62949(16) 0.29812(16) 0.23212(10) 0.0241(4) Uani 1 1 d . . . . .
C34 C 0.5455(2) 0.43107(19) 0.19361(14) 0.0393(5) Uani 1 1 d . . . . .
H34 H 0.5096 0.4965 0.1945 0.047 Uiso 1 1 calc R . . . .
C35 C 0.57001(19) 0.36015(19) 0.13739(13) 0.0366(5) Uani 1 1 d . . . . .
H35 H 0.5554 0.3651 0.0910 0.044 Uiso 1 1 calc R . . . .
C36 C 0.8536(2) 0.0090(2) 0.37478(12) 0.0373(5) Uani 1 1 d . . . . .
H36A H 0.9252 0.0555 0.3923 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.8599 -0.0558 0.3915 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.7915 0.0497 0.3916 0.056 Uiso 1 1 calc GR . . . .
C37 C 0.5690(2) 0.44735(18) 0.32202(14) 0.0390(5) Uani 1 1 d . . . . .
H37A H 0.5847 0.3978 0.3509 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.4911 0.4687 0.3215 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.6227 0.5126 0.3412 0.058 Uiso 1 1 calc GR . . . .
F1 F 0.0765(3) 0.94450(16) 0.12500(12) 0.0668(9) Uani 0.850(6) 1 d D U P A 1
F1A F 0.0909(14) 0.8397(8) 0.0122(5) 0.066(4) Uani 0.150(6) 1 d D U P A 2
F2 F 0.15325(19) 0.85383(16) 0.04490(13) 0.0516(6) Uani 0.850(6) 1 d D U P A 1
F2A F -0.0398(6) 0.9052(7) 0.0639(7) 0.038(3) Uani 0.150(6) 1 d D U P A 2
F3 F -0.0230(2) 0.8705(2) 0.02292(19) 0.0699(10) Uani 0.850(6) 1 d D U P A 1
F3A F 0.1279(10) 0.9321(7) 0.1183(6) 0.060(4) Uani 0.150(6) 1 d D U P A 2
F4 F -0.14997(13) 0.41362(12) 0.00944(9) 0.0549(4) Uani 1 1 d . U . . .
F5 F -0.24946(13) 0.54637(14) 0.00182(9) 0.0557(4) Uani 1 1 d . U . . .
F6 F -0.23073(12) 0.49183(13) 0.09233(7) 0.0477(4) Uani 1 1 d . U . . .
F7 F 0.17013(17) 1.03809(11) 0.38829(8) 0.0541(4) Uani 1 1 d . U . . .
F8 F 0.28693(14) 0.98631(13) 0.46120(10) 0.0655(5) Uani 1 1 d . U . . .
F9 F 0.12143(14) 1.02601(11) 0.48139(7) 0.0464(4) Uani 1 1 d . U . . .
F10 F -0.12340(14) 0.70913(13) 0.45459(9) 0.0542(4) Uani 1 1 d . U . . .
F11 F -0.03858(14) 0.56170(13) 0.42585(9) 0.0530(4) Uani 1 1 d . U . . .
F12 F -0.16719(12) 0.59886(13) 0.35124(9) 0.0534(4) Uani 1 1 d . U . . .
F13 F 0.4284(2) 0.7160(4) 0.05950(15) 0.0883(13) Uani 0.771(5) 1 d D U P B 1
F13A F 0.6143(6) 0.6702(11) 0.1077(4) 0.083(3) Uani 0.229(5) 1 d D U P B 2
F14 F 0.5231(3) 0.5897(2) 0.07379(14) 0.0769(10) Uani 0.771(5) 1 d D U P B 1
F14A F 0.5111(11) 0.7915(5) 0.0929(4) 0.072(3) Uani 0.229(5) 1 d D U P B 2
F15 F 0.6012(3) 0.7489(4) 0.10968(14) 0.0964(15) Uani 0.771(5) 1 d D U P B 1
F15A F 0.4499(8) 0.6298(8) 0.0516(3) 0.078(3) Uani 0.229(5) 1 d D U P B 2
F16 F 0.5818(7) 0.7487(8) 0.4129(3) 0.062(2) Uani 0.539(19) 1 d D U P C 1
F16A F 0.6983(5) 0.8230(12) 0.3633(4) 0.076(2) Uani 0.461(19) 1 d D U P C 2
F17 F 0.5923(7) 0.9022(4) 0.3904(4) 0.072(2) Uani 0.539(19) 1 d D U P C 1
F17A F 0.5996(8) 0.7236(6) 0.4034(3) 0.0447(16) Uani 0.461(19) 1 d D U P C 2
F18 F 0.7039(3) 0.7824(6) 0.3559(3) 0.0468(13) Uani 0.539(19) 1 d D U P C 1
F18A F 0.5541(10) 0.8823(7) 0.4063(4) 0.079(3) Uani 0.461(19) 1 d D U P C 2
F19 F 0.27657(14) 0.27216(11) 0.06149(6) 0.0448(4) Uani 1 1 d . U . . .
F20 F 0.19712(13) 0.14823(12) 0.09416(8) 0.0525(4) Uani 1 1 d . U . . .
F21 F 0.37514(11) 0.18951(11) 0.12601(7) 0.0364(3) Uani 1 1 d . U . . .
F22 F 0.2398(2) 0.23479(12) 0.36023(9) 0.0684(6) Uani 1 1 d . U . . .
F23 F 0.18541(17) 0.38798(14) 0.40487(8) 0.0596(5) Uani 1 1 d . U . . .
F24 F 0.36072(17) 0.3720(2) 0.40786(10) 0.0899(8) Uani 1 1 d . U . . .
C201 C 0.10403(15) 0.64070(14) 0.16727(9) 0.0196(3) Uani 1 1 d . . . . .
C202 C 0.11457(16) 0.73536(15) 0.14622(9) 0.0212(4) Uani 1 1 d . . . . .
H202 H 0.1764 0.7883 0.1699 0.025 Uiso 1 1 calc R . . . .
C203 C 0.03783(16) 0.75431(15) 0.09200(10) 0.0229(4) Uani 1 1 d D . . . .
C204 C -0.05612(16) 0.68117(16) 0.05742(10) 0.0230(4) Uani 1 1 d . . . . .
H204 H -0.1085 0.6939 0.0201 0.028 Uiso 1 1 calc R . . . .
C205 C -0.07115(16) 0.58888(15) 0.07902(9) 0.0219(4) Uani 1 1 d . . . . .
C206 C 0.00863(16) 0.56837(15) 0.13218(9) 0.0210(4) Uani 1 1 d . . . . .
H206 H -0.0024 0.5033 0.1448 0.025 Uiso 1 1 calc R . . . .
C207 C 0.05881(17) 0.85561(17) 0.07122(11) 0.0311(4) Uani 1 1 d D . . . .
C208 C -0.17431(17) 0.51055(17) 0.04551(10) 0.0272(4) Uani 1 1 d . . . . .
C209 C 0.14238(15) 0.69556(14) 0.30222(9) 0.0199(3) Uani 1 1 d . . . . .
C210 C 0.17835(16) 0.80437(15) 0.33908(9) 0.0211(4) Uani 1 1 d . . . . .
H210 H 0.2359 0.8408 0.3251 0.025 Uiso 1 1 calc R . . . .
C211 C 0.13272(16) 0.86120(15) 0.39558(9) 0.0218(4) Uani 1 1 d . . . . .
C212 C 0.04895(16) 0.81151(16) 0.41830(10) 0.0234(4) Uani 1 1 d . . . . .
H212 H 0.0197 0.8493 0.4579 0.028 Uiso 1 1 calc R . . . .
C213 C 0.00928(16) 0.70446(16) 0.38115(10) 0.0242(4) Uani 1 1 d . . . . .
C214 C 0.05397(16) 0.64865(15) 0.32415(10) 0.0230(4) Uani 1 1 d . . . . .
H214 H 0.0236 0.5762 0.2992 0.028 Uiso 1 1 calc R . . . .
C215 C 0.17799(19) 0.97699(16) 0.43202(11) 0.0292(4) Uani 1 1 d . . . . .
C216 C -0.0794(2) 0.64496(19) 0.40398(13) 0.0363(5) Uani 1 1 d . . . . .
C217 C 0.32248(16) 0.67426(14) 0.23524(9) 0.0201(3) Uani 1 1 d . . . . .
C218 C 0.36115(16) 0.66838(15) 0.17337(10) 0.0222(4) Uani 1 1 d . . . . .
H218 H 0.3099 0.6397 0.1301 0.027 Uiso 1 1 calc R . . . .
C219 C 0.47231(17) 0.70332(16) 0.17357(11) 0.0264(4) Uani 1 1 d D . . . .
C220 C 0.55049(17) 0.74581(17) 0.23547(12) 0.0295(4) Uani 1 1 d . . . . .
H220 H 0.6258 0.7713 0.2357 0.035 Uiso 1 1 calc R . . . .
C221 C 0.51433(17) 0.74964(16) 0.29697(11) 0.0282(4) Uani 1 1 d D . . . .
C222 C 0.40384(17) 0.71429(15) 0.29675(10) 0.0240(4) Uani 1 1 d . . . . .
H222 H 0.3826 0.7173 0.3399 0.029 Uiso 1 1 calc R . . . .
C223 C 0.50841(18) 0.69383(19) 0.10588(12) 0.0377(5) Uani 1 1 d D . . . .
C224 C 0.59483(19) 0.79554(19) 0.36535(12) 0.0401(5) Uani 1 1 d D . . . .
C225 C 0.20936(15) 0.50064(14) 0.23557(9) 0.0196(3) Uani 1 1 d . . . . .
C226 C 0.22643(15) 0.41977(15) 0.17643(9) 0.0209(3) Uani 1 1 d . . . . .
H226 H 0.2169 0.4358 0.1331 0.025 Uiso 1 1 calc R . . . .
C227 C 0.25682(15) 0.31724(15) 0.17947(10) 0.0218(4) Uani 1 1 d . . . . .
C228 C 0.26883(16) 0.28810(15) 0.24135(10) 0.0243(4) Uani 1 1 d . . . . .
H228 H 0.2892 0.2177 0.2432 0.029 Uiso 1 1 calc R . . . .
C229 C 0.24979(16) 0.36607(16) 0.29990(10) 0.0241(4) Uani 1 1 d . . . . .
C230 C 0.22291(16) 0.46976(15) 0.29722(9) 0.0217(4) Uani 1 1 d . . . . .
H230 H 0.2133 0.5219 0.3388 0.026 Uiso 1 1 calc R . . . .
C231 C 0.27589(17) 0.23290(16) 0.11590(10) 0.0255(4) Uani 1 1 d . . . . .
C232 C 0.2605(2) 0.34042(18) 0.36824(11) 0.0328(5) Uani 1 1 d . . . . .
B200 B 0.19358(18) 0.62722(16) 0.23489(10) 0.0195(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 N20 2.0478(16) . ?
Rh1 C5 2.740(2) . ?
Rh1 C6 2.685(2) . ?
Rh1 C7 2.0148(18) . ?
Rh1 C18 2.0358(19) . ?
Rh1 C27 2.0275(19) . ?
Rh1 C32 2.0420(19) . ?
F0AA C1 1.340(3) . ?
F1AA C3 1.351(3) . ?
N20 C21 1.329(3) . ?
N20 C25 1.334(3) . ?
N26 C21 1.410(3) . ?
N26 C27 1.386(2) . ?
N26 C30 1.391(3) . ?
N28 C27 1.332(3) . ?
N28 C29 1.392(3) . ?
N28 C36 1.462(3) . ?
N31 C25 1.405(3) . ?
N31 C32 1.391(3) . ?
N31 C35 1.392(3) . ?
N33 C32 1.336(3) . ?
N33 C34 1.400(3) . ?
N33 C37 1.462(3) . ?
C1 C2 1.367(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.368(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.381(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.408(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.469(3) . ?
C13 C14 1.395(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.382(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.392(3) . ?
C17 C18 1.400(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.379(3) . ?
C29 C30 1.337(3) . ?
C34 C35 1.335(4) . ?
F1 C207 1.323(3) . ?
F1A C207 1.294(5) . ?
F2 C207 1.336(3) . ?
F2A C207 1.362(5) . ?
F3 C207 1.317(3) . ?
F3A C207 1.308(5) . ?
F4 C208 1.325(3) . ?
F5 C208 1.333(2) . ?
F6 C208 1.333(2) . ?
F7 C215 1.333(3) . ?
F8 C215 1.321(3) . ?
F9 C215 1.337(2) . ?
F10 C216 1.330(3) . ?
F11 C216 1.338(3) . ?
F12 C216 1.348(3) . ?
F13 C223 1.316(3) . ?
F13A C223 1.311(5) . ?
F14 C223 1.344(3) . ?
F14A C223 1.348(5) . ?
F15 C223 1.279(3) . ?
F15A C223 1.253(5) . ?
F16 C224 1.303(5) . ?
F16A C224 1.291(5) . ?
F17 C224 1.321(4) . ?
F17A C224 1.355(4) . ?
F18 C224 1.365(4) . ?
F18A C224 1.354(5) . ?
F19 C231 1.340(2) . ?
F20 C231 1.336(2) . ?
F21 C231 1.335(2) . ?
F22 C232 1.326(3) . ?
F23 C232 1.327(3) . ?
F24 C232 1.304(3) . ?
C201 C202 1.403(3) . ?
C201 C206 1.397(3) . ?
C201 B200 1.641(3) . ?
C202 C203 1.387(3) . ?
C203 C204 1.389(3) . ?
C203 C207 1.500(3) . ?
C204 C205 1.388(3) . ?
C205 C206 1.399(3) . ?
C205 C208 1.498(3) . ?
C209 C210 1.399(3) . ?
C209 C214 1.403(3) . ?
C209 B200 1.642(3) . ?
C210 C211 1.393(3) . ?
C211 C212 1.387(3) . ?
C211 C215 1.496(3) . ?
C212 C213 1.390(3) . ?
C213 C214 1.391(3) . ?
C213 C216 1.502(3) . ?
C217 C218 1.404(3) . ?
C217 C222 1.400(3) . ?
C217 B200 1.641(3) . ?
C218 C219 1.393(3) . ?
C219 C220 1.389(3) . ?
C219 C223 1.494(3) . ?
C220 C221 1.388(3) . ?
C221 C222 1.387(3) . ?
C221 C224 1.499(3) . ?
C225 C226 1.405(3) . ?
C225 C230 1.403(3) . ?
C225 B200 1.640(3) . ?
C226 C227 1.387(3) . ?
C227 C228 1.397(3) . ?
C227 C231 1.497(3) . ?
C228 C229 1.387(3) . ?
C229 C230 1.388(3) . ?
C229 C232 1.503(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
N20 Rh1 C5 90.74(6) . . ?
N20 Rh1 C6 93.25(7) . . ?
C6 Rh1 C5 29.47(7) . . ?
C7 Rh1 N20 93.03(7) . . ?
C7 Rh1 C5 166.39(7) . . ?
C7 Rh1 C6 162.54(7) . . ?
C7 Rh1 C18 81.42(8) . . ?
C7 Rh1 C27 87.20(7) . . ?
C7 Rh1 C32 90.37(7) . . ?
C18 Rh1 N20 174.35(7) . . ?
C18 Rh1 C5 94.42(8) . . ?
C18 Rh1 C6 92.38(8) . . ?
C18 Rh1 C32 100.69(8) . . ?
C27 Rh1 N20 77.77(7) . . ?
C27 Rh1 C5 106.38(7) . . ?
C27 Rh1 C6 78.24(7) . . ?
C27 Rh1 C18 102.90(7) . . ?
C27 Rh1 C32 155.64(8) . . ?
C32 Rh1 N20 78.16(7) . . ?
C32 Rh1 C5 77.61(7) . . ?
C32 Rh1 C6 106.87(7) . . ?
C21 N20 Rh1 119.03(13) . . ?
C21 N20 C25 121.65(17) . . ?
C25 N20 Rh1 118.73(13) . . ?
C27 N26 C21 119.06(16) . . ?
C27 N26 C30 110.72(17) . . ?
C30 N26 C21 130.15(17) . . ?
C27 N28 C29 111.64(18) . . ?
C27 N28 C36 122.99(18) . . ?
C29 N28 C36 125.21(18) . . ?
C32 N31 C25 119.63(16) . . ?
C32 N31 C35 110.98(18) . . ?
C35 N31 C25 129.29(19) . . ?
C32 N33 C34 110.96(19) . . ?
C32 N33 C37 124.71(18) . . ?
C34 N33 C37 124.34(19) . . ?
F0AA C1 C2 119.2(2) . . ?
F0AA C1 C6 117.9(2) . . ?
C2 C1 C6 122.9(2) . . ?
C1 C2 C3 116.6(2) . . ?
F1AA C3 C2 116.9(2) . . ?
F1AA C3 C4 119.6(2) . . ?
C4 C3 C2 123.5(2) . . ?
C3 C4 C5 118.0(2) . . ?
C4 C5 Rh1 110.45(14) . . ?
C6 C5 Rh1 73.07(12) . . ?
C6 C5 C4 121.0(2) . . ?
C1 C6 Rh1 108.38(14) . . ?
C5 C6 Rh1 77.46(13) . . ?
C5 C6 C1 117.9(2) . . ?
C8 C7 Rh1 125.41(14) . . ?
C8 C7 C12 119.61(18) . . ?
C12 C7 Rh1 114.97(14) . . ?
C9 C8 C7 120.19(19) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 C11 120.00(19) . . ?
C10 C11 C12 120.6(2) . . ?
C7 C12 C13 114.85(17) . . ?
C11 C12 C7 119.37(19) . . ?
C11 C12 C13 125.77(19) . . ?
C14 C13 C12 124.9(2) . . ?
C14 C13 C18 120.7(2) . . ?
C18 C13 C12 114.32(17) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 120.1(2) . . ?
C15 C16 C17 120.2(2) . . ?
C16 C17 C18 121.1(2) . . ?
C13 C18 Rh1 114.44(15) . . ?
C17 C18 Rh1 127.73(16) . . ?
C17 C18 C13 117.78(18) . . ?
N20 C21 N26 110.92(17) . . ?
N20 C21 C22 121.6(2) . . ?
C22 C21 N26 127.42(19) . . ?
C21 C22 C23 116.6(2) . . ?
C24 C23 C22 121.9(2) . . ?
C25 C24 C23 117.1(2) . . ?
N20 C25 N31 111.18(17) . . ?
N20 C25 C24 121.0(2) . . ?
C24 C25 N31 127.7(2) . . ?
N26 C27 Rh1 113.01(13) . . ?
N28 C27 Rh1 142.95(15) . . ?
N28 C27 N26 104.02(16) . . ?
C30 C29 N28 107.45(18) . . ?
C29 C30 N26 106.17(19) . . ?
N31 C32 Rh1 111.98(13) . . ?
N33 C32 Rh1 143.87(16) . . ?
N33 C32 N31 104.10(17) . . ?
C35 C34 N33 108.10(19) . . ?
C34 C35 N31 105.9(2) . . ?
C202 C201 B200 119.55(16) . . ?
C206 C201 C202 115.94(16) . . ?
C206 C201 B200 124.19(16) . . ?
C203 C202 C201 122.27(17) . . ?
C202 C203 C204 120.94(17) . . ?
C202 C203 C207 118.46(17) . . ?
C204 C203 C207 120.59(17) . . ?
C205 C204 C203 117.99(17) . . ?
C204 C205 C206 120.77(17) . . ?
C204 C205 C208 119.79(17) . . ?
C206 C205 C208 119.44(17) . . ?
C201 C206 C205 122.00(17) . . ?
F1 C207 F2 104.3(2) . . ?
F1 C207 C203 112.30(19) . . ?
F1A C207 F2A 105.2(5) . . ?
F1A C207 F3A 108.9(5) . . ?
F1A C207 C203 115.1(4) . . ?
F2 C207 C203 111.73(17) . . ?
F2A C207 C203 109.2(4) . . ?
F3 C207 F1 108.6(2) . . ?
F3 C207 F2 105.3(2) . . ?
F3 C207 C203 113.91(18) . . ?
F3A C207 F2A 102.5(5) . . ?
F3A C207 C203 114.8(5) . . ?
F4 C208 F5 106.41(18) . . ?
F4 C208 F6 105.92(18) . . ?
F4 C208 C205 113.14(17) . . ?
F5 C208 F6 105.73(17) . . ?
F5 C208 C205 113.08(17) . . ?
F6 C208 C205 111.97(16) . . ?
C210 C209 C214 115.53(16) . . ?
C210 C209 B200 123.31(16) . . ?
C214 C209 B200 121.08(16) . . ?
C211 C210 C209 122.33(17) . . ?
C210 C211 C215 118.18(17) . . ?
C212 C211 C210 121.06(17) . . ?
C212 C211 C215 120.74(17) . . ?
C211 C212 C213 117.65(17) . . ?
C212 C213 C214 121.01(18) . . ?
C212 C213 C216 120.36(18) . . ?
C214 C213 C216 118.57(18) . . ?
C213 C214 C209 122.30(17) . . ?
F7 C215 F9 105.66(17) . . ?
F7 C215 C211 111.87(17) . . ?
F8 C215 F7 105.4(2) . . ?
F8 C215 F9 107.66(18) . . ?
F8 C215 C211 112.82(17) . . ?
F9 C215 C211 112.85(17) . . ?
F10 C216 F11 107.9(2) . . ?
F10 C216 F12 106.66(19) . . ?
F10 C216 C213 113.13(18) . . ?
F11 C216 F12 104.65(19) . . ?
F11 C216 C213 112.02(18) . . ?
F12 C216 C213 111.99(19) . . ?
C218 C217 B200 121.99(16) . . ?
C222 C217 C218 115.60(17) . . ?
C222 C217 B200 122.20(16) . . ?
C219 C218 C217 122.00(18) . . ?
C218 C219 C223 119.35(18) . . ?
C220 C219 C218 121.24(18) . . ?
C220 C219 C223 119.41(18) . . ?
C221 C220 C219 117.43(19) . . ?
C220 C221 C224 119.72(19) . . ?
C222 C221 C220 121.32(19) . . ?
C222 C221 C224 118.94(19) . . ?
C221 C222 C217 122.36(18) . . ?
F13 C223 F14 101.4(3) . . ?
F13 C223 C219 112.74(19) . . ?
F13A C223 F14A 102.0(5) . . ?
F13A C223 C219 112.3(4) . . ?
F14 C223 C219 111.02(19) . . ?
F14A C223 C219 110.6(3) . . ?
F15 C223 F13 109.0(3) . . ?
F15 C223 F14 105.8(3) . . ?
F15 C223 C219 115.7(2) . . ?
F15A C223 F13A 107.2(5) . . ?
F15A C223 F14A 104.8(5) . . ?
F15A C223 C219 118.4(3) . . ?
F16 C224 F17 109.5(4) . . ?
F16 C224 F18 106.0(4) . . ?
F16 C224 C221 114.6(4) . . ?
F16A C224 F17A 107.1(4) . . ?
F16A C224 F18A 108.2(4) . . ?
F16A C224 C221 117.1(4) . . ?
F17 C224 F18 104.2(3) . . ?
F17 C224 C221 112.4(3) . . ?
F17A C224 C221 110.2(3) . . ?
F18 C224 C221 109.4(3) . . ?
F18A C224 F17A 102.0(4) . . ?
F18A C224 C221 111.2(3) . . ?
C226 C225 B200 121.84(16) . . ?
C230 C225 C226 115.47(16) . . ?
C230 C225 B200 122.09(16) . . ?
C227 C226 C225 121.97(17) . . ?
C226 C227 C228 121.48(17) . . ?
C226 C227 C231 120.97(17) . . ?
C228 C227 C231 117.55(17) . . ?
C229 C228 C227 117.34(17) . . ?
C228 C229 C230 121.05(17) . . ?
C228 C229 C232 120.36(18) . . ?
C230 C229 C232 118.58(17) . . ?
C229 C230 C225 122.64(17) . . ?
F19 C231 C227 113.19(16) . . ?
F20 C231 F19 106.46(17) . . ?
F20 C231 C227 112.94(17) . . ?
F21 C231 F19 105.47(16) . . ?
F21 C231 F20 105.21(16) . . ?
F21 C231 C227 112.90(16) . . ?
F22 C232 F23 104.4(2) . . ?
F22 C232 C229 112.47(18) . . ?
F23 C232 C229 112.27(18) . . ?
F24 C232 F22 108.0(2) . . ?
F24 C232 F23 106.6(2) . . ?
F24 C232 C229 112.59(19) . . ?
C201 B200 C209 104.38(14) . . ?
C217 B200 C201 110.41(14) . . ?
C217 B200 C209 113.07(15) . . ?
C225 B200 C201 114.72(15) . . ?
C225 B200 C209 111.31(14) . . ?
C225 B200 C217 103.24(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_0519abc19s
_database_code_depnum_ccdc_archive 'CCDC 1988130'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(1,2-F2C6H4)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0519abc19s          
; 
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_0519abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-08-19
_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         'C31 H25 F2 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C63 H37 B F26 N5 Rh'
_chemical_formula_weight         1471.69
_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 0.0181 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'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.68561(11)
_cell_length_b                   27.25348(15)
_cell_length_c                   18.40461(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.8752(8)
_cell_angle_gamma                90
_cell_volume                     6088.98(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28114
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3700
_cell_measurement_theta_min      2.9360
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -9 -7 0.0343
-4 -2 -8 0.1950
-6 9 7 0.0511
2 4 10 0.1890
-4 -16 3 0.0732
0 0 -11 0.1775
4 16 -2 0.0629
-7 -7 7 0.0582
0 18 0 0.0622

_exptl_crystal_recrystallization_method 
'Crystals grown from 1,2-F2C6H4-hexane at 293 K'
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.089
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
6.4195 -9.0501 -6.8353 0.7875 0.5178 -0.3341
-3.9104 -2.1464 -8.3187 -0.2686 -0.1879 -0.9447
-6.4878 9.0122 6.6892 -0.7922 -0.5211 0.3175
1.5149 4.3131 10.2491 0.0247 -0.0209 0.9995
-3.5492 -15.6946 3.3714 0.5427 -0.8225 -0.1699
-0.4616 0.3385 -11.2188 -0.1851 0.2640 -0.9466
3.6314 15.8280 -2.3225 -0.5306 0.8057 0.2632
-6.9947 -6.9997 7.0022 -0.0627 -0.9981 0.0658
0.0045 18.0031 0.0039 -0.8548 0.4761 0.2798

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54052
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.072
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         6.497
_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 0.998
_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   -117.00 -18.00   1.00    3.50    --  -42.07 -37.00-150.00   99
  2  ω    -92.00  -2.00   1.00    3.50    --  -42.07 125.00 150.00   90
  3  ω    -92.00  -2.00   1.00    3.50    --  -42.07 125.00  90.00   90
  4  ω      1.00  83.00   1.00    3.50    --   42.07 -99.00  90.00   82
  5  ω     24.00 110.00   1.00   14.00    --  107.00 -94.00-150.00   86
  6  ω     34.00 118.00   1.00   14.00    --  107.00-125.00  90.00   84
  7  ω     34.00 133.00   1.00   14.00    --  107.00 -45.00  90.00   99
  8  ω     34.00 118.00   1.00   14.00    --  107.00-125.00   0.00   84
  9  ω     94.00 178.00   1.00   14.00    --  107.00 125.00-150.00   84
 10  ω     74.00 178.00   1.00   14.00    --  107.00  77.00 120.00  104
 11  ω     94.00 178.00   1.00   14.00    --  107.00 125.00 -90.00   84
 12  ω     81.00 178.00   1.00   14.00    --  107.00  45.00-150.00   97
 13  ω     78.00 178.00   1.00   14.00    --  107.00  61.00-120.00  100
 14  ω     35.00 136.00   1.00   14.00    --  107.00 -61.00-120.00  101
 15  ω   -114.00 -14.00   1.00    3.50    --  -42.07 -57.00 -30.00  100
 16  ω   -118.00 -68.00   1.00    3.50    --  -42.07 -77.00 120.00   50
 17  ω    -32.00  59.00   1.00    3.50    --   42.07 -37.00 -90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 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      0.0687437000
_diffrn_orient_matrix_UB_12      -0.0474984000
_diffrn_orient_matrix_UB_13      0.0122335000
_diffrn_orient_matrix_UB_21      0.0897810000
_diffrn_orient_matrix_UB_22      0.0264281000
_diffrn_orient_matrix_UB_23      -0.0264310000
_diffrn_orient_matrix_UB_31      0.0576356000
_diffrn_orient_matrix_UB_32      0.0155092000
_diffrn_orient_matrix_UB_33      0.0824729000
_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                10640
_reflns_number_total             11552
_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 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_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         1.569
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+11.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1234
_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
 C208-F14 \\sim C208-F15 \\sim C208-F16 \\sim C208-F14A \\sim C208-F15A \\sim
C208-F16A
 with sigma of 0.01
 F14-F15 \\sim F15-F16 \\sim F16-F14 \\sim F14A-F15A \\sim F15A-F16A \\sim
F16A-F14A
 with sigma of 0.01
 C205-F14 \\sim C205-F15 \\sim C205-F16 \\sim C205-F14A \\sim C205-F15A \\sim
C205-F16A
 with sigma of 0.01
 C215-F17 \\sim C215-F18 \\sim C215-F19 \\sim C215-F17A \\sim C215-F18A \\sim
C215-F19A
 with sigma of 0.01
 F17-F18 \\sim F18-F19 \\sim F19-F17 \\sim F17A-F18A \\sim F18A-F19A \\sim
F19A-F17A
 with sigma of 0.01
 C211-F17 \\sim C211-F18 \\sim C211-F19 \\sim C211-F17A \\sim C211-F18A \\sim
C211-F19A
 with sigma of 0.01
 C216-F20 \\sim C216-F21 \\sim C216-F22 \\sim C216-F20A \\sim C216-F21A \\sim
C216-F22A
 with sigma of 0.01
 F20-F21 \\sim F21-F22 \\sim F22-F20 \\sim F20A-F21A \\sim F21A-F22A \\sim
F22A-F20A
 with sigma of 0.01
 C213-F20 \\sim C213-F21 \\sim C213-F22 \\sim C213-F20A \\sim C213-F21A \\sim
C213-F22A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F11 \\sim F12 \\sim F13 \\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 F24 \\sim F25 \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim
F31 \\sim F32 \\sim F33 \\sim F34: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F13) \\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(F24)
\\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq,
Uanis(F28) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq:
with sigma of 0.007 and sigma for terminal atoms of 0.014
4. Others
 Sof(F20A)=Sof(F21A)=Sof(F22A)=1-FVAR(1)
 Sof(F20)=Sof(F21)=Sof(F22)=FVAR(1)
 Sof(F14A)=Sof(F15A)=Sof(F16A)=1-FVAR(2)
 Sof(F14)=Sof(F15)=Sof(F16)=FVAR(2)
 Sof(F17A)=Sof(F18A)=Sof(F19A)=1-FVAR(3)
 Sof(F17)=Sof(F18)=Sof(F19)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C34(H34), C35(H35), 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:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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 0.00816(2) 0.49530(2) 0.27744(2) 0.02531(8) Uani 1 1 d . . . . .
F1 F 0.0758(3) 0.51160(12) 0.07561(15) 0.0788(9) Uani 1 1 d . U . . .
F2 F -0.0112(3) 0.60239(15) 0.05133(19) 0.1023(12) Uani 1 1 d . U . . .
N20 N -0.1053(2) 0.54917(9) 0.23540(15) 0.0284(5) Uani 1 1 d . . . . .
N26 N -0.1458(2) 0.50342(9) 0.12888(15) 0.0300(6) Uani 1 1 d . . . . .
N28 N -0.0718(2) 0.43339(10) 0.12301(14) 0.0311(6) Uani 1 1 d . . . . .
N31 N -0.0465(2) 0.57813(10) 0.35537(16) 0.0329(6) Uani 1 1 d . . . . .
N33 N 0.0739(2) 0.54138(11) 0.44536(15) 0.0361(6) Uani 1 1 d . . . . .
C1 C 0.0935(4) 0.54335(17) 0.1342(2) 0.0530(10) Uani 1 1 d . . . . .
C2 C 0.0497(4) 0.5894(2) 0.1219(3) 0.0654(13) Uani 1 1 d . . . . .
C3 C 0.0668(4) 0.62281(18) 0.1815(3) 0.0670(13) Uani 1 1 d . . . . .
H3 H 0.0372 0.6550 0.1729 0.080 Uiso 1 1 calc R . . . .
C4 C 0.1271(4) 0.60824(16) 0.2527(3) 0.0583(11) Uani 1 1 d . . . . .
H4 H 0.1405 0.6307 0.2939 0.070 Uiso 1 1 calc R . . . .
C5 C 0.1692(3) 0.56025(14) 0.2653(2) 0.0442(9) Uani 1 1 d . . . . .
H5 H 0.2097 0.5499 0.3149 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1512(3) 0.52894(15) 0.2056(2) 0.0419(8) Uani 1 1 d . . . . .
H6 H 0.1793 0.4964 0.2137 0.050 Uiso 1 1 calc R . . . .
C7 C -0.1000(3) 0.44945(12) 0.30474(17) 0.0310(7) Uani 1 1 d . . . . .
C8 C -0.2094(3) 0.45917(14) 0.2947(2) 0.0390(8) Uani 1 1 d . . . . .
H8 H -0.2381 0.4908 0.2786 0.047 Uiso 1 1 calc R . . . .
C9 C -0.2788(3) 0.42259(16) 0.3082(2) 0.0476(9) Uani 1 1 d . . . . .
H9 H -0.3542 0.4295 0.3021 0.057 Uiso 1 1 calc R . . . .
C10 C -0.2370(4) 0.37626(15) 0.3304(2) 0.0489(10) Uani 1 1 d . . . . .
H10 H -0.2844 0.3511 0.3381 0.059 Uiso 1 1 calc R . . . .
C11 C -0.1269(4) 0.36667(13) 0.34138(19) 0.0431(9) Uani 1 1 d . . . . .
H11 H -0.0991 0.3347 0.3565 0.052 Uiso 1 1 calc R . . . .
C12 C -0.0556(3) 0.40316(12) 0.33061(17) 0.0334(7) Uani 1 1 d . . . . .
C13 C 0.0633(3) 0.39870(12) 0.34526(17) 0.0347(7) Uani 1 1 d . . . . .
C14 C 0.1266(4) 0.35901(13) 0.3808(2) 0.0449(9) Uani 1 1 d . . . . .
H14 H 0.0921 0.3315 0.3960 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2399(4) 0.35960(14) 0.3942(2) 0.0527(11) Uani 1 1 d . . . . .
H15 H 0.2827 0.3322 0.4177 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2903(4) 0.39935(15) 0.3737(2) 0.0500(10) Uani 1 1 d . . . . .
H16 H 0.3680 0.3996 0.3835 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2281(3) 0.43961(13) 0.3384(2) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.2640 0.4671 0.3245 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1143(3) 0.43997(11) 0.32337(17) 0.0331(7) Uani 1 1 d . . . . .
C21 C -0.1685(3) 0.54638(11) 0.16387(18) 0.0307(7) Uani 1 1 d . . . . .
C22 C -0.2457(3) 0.58220(13) 0.1328(2) 0.0389(8) Uani 1 1 d . . . . .
H22 H -0.2893 0.5811 0.0812 0.047 Uiso 1 1 calc R . . . .
C23 C -0.2561(3) 0.61991(13) 0.1811(2) 0.0431(9) Uani 1 1 d . . . . .
H23 H -0.3079 0.6453 0.1618 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1940(3) 0.62168(12) 0.2560(2) 0.0397(8) Uani 1 1 d . . . . .
H24 H -0.2034 0.6472 0.2887 0.048 Uiso 1 1 calc R . . . .
C25 C -0.1177(3) 0.58500(11) 0.28184(19) 0.0312(7) Uani 1 1 d . . . . .
C27 C -0.0651(3) 0.47139(11) 0.16953(17) 0.0276(6) Uani 1 1 d . . . . .
C29 C -0.1540(3) 0.44043(14) 0.05496(19) 0.0398(8) Uani 1 1 d . . . . .
H29 H -0.1738 0.4182 0.0135 0.048 Uiso 1 1 calc R . . . .
C30 C -0.2002(3) 0.48417(14) 0.05826(19) 0.0386(8) Uani 1 1 d . . . . .
H30 H -0.2584 0.4990 0.0200 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0227(3) 0.53782(11) 0.37129(18) 0.0305(7) Uani 1 1 d . . . . .
C34 C 0.0400(3) 0.58296(15) 0.4764(2) 0.0470(9) Uani 1 1 d . . . . .
H34 H 0.0657 0.5932 0.5278 0.056 Uiso 1 1 calc R . . . .
C35 C -0.0347(3) 0.60561(14) 0.4210(2) 0.0441(9) Uani 1 1 d . . . . .
H35 H -0.0729 0.6350 0.4253 0.053 Uiso 1 1 calc R . . . .
C36 C -0.0025(3) 0.38938(13) 0.1406(2) 0.0410(8) Uani 1 1 d . . . . .
H36A H 0.0534 0.3936 0.1897 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.0338 0.3843 0.1009 0.061 Uiso 1 1 calc GR . . . .
H36C H -0.0484 0.3608 0.1429 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.1575(4) 0.50723(15) 0.4892(2) 0.0485(10) Uani 1 1 d . . . . .
H37A H 0.1522 0.4762 0.4616 0.073 Uiso 1 1 calc GR . . . .
H37B H 0.1454 0.5013 0.5387 0.073 Uiso 1 1 calc GR . . . .
H37C H 0.2309 0.5214 0.4967 0.073 Uiso 1 1 calc GR . . . .
F11 F 0.3368(2) 0.95192(11) 0.60754(17) 0.0713(8) Uani 1 1 d . U . . .
F12 F 0.4284(4) 0.91561(10) 0.54381(16) 0.0928(12) Uani 1 1 d . U . . .
F13 F 0.5026(3) 0.97186(10) 0.6214(2) 0.0827(9) Uani 1 1 d . U . . .
F14 F 0.5582(7) 0.9339(2) 0.9028(3) 0.0576(16) Uani 0.67(2) 1 d D U P A 1
F14A F 0.6506(17) 0.8618(3) 0.9328(5) 0.092(5) Uani 0.33(2) 1 d D U P A 2
F15 F 0.7136(5) 0.9062(5) 0.8947(4) 0.109(3) Uani 0.67(2) 1 d D U P A 1
F15A F 0.5418(9) 0.9240(6) 0.9101(7) 0.067(4) Uani 0.33(2) 1 d D U P A 2
F16 F 0.6065(7) 0.86030(19) 0.9352(2) 0.0666(18) Uani 0.67(2) 1 d D U P A 1
F16A F 0.6920(10) 0.9270(6) 0.8813(7) 0.067(4) Uani 0.33(2) 1 d D U P A 2
F17 F 0.6613(5) 0.76125(19) 0.4476(2) 0.0663(18) Uani 0.643(7) 1 d D U P B 1
F17A F 0.7882(11) 0.8197(4) 0.4907(5) 0.102(4) Uani 0.357(7) 1 d D U P B 2
F18 F 0.6995(5) 0.83239(14) 0.4872(2) 0.0694(16) Uani 0.643(7) 1 d D U P B 1
F18A F 0.7879(8) 0.7441(3) 0.4749(4) 0.082(3) Uani 0.357(7) 1 d D U P B 2
F19 F 0.8287(3) 0.7857(3) 0.4895(3) 0.093(2) Uani 0.643(7) 1 d D U P B 1
F19A F 0.6396(5) 0.7797(4) 0.4494(4) 0.071(3) Uani 0.357(7) 1 d D U P B 2
F20 F 0.9722(3) 0.79101(10) 0.8050(2) 0.0833(16) Uani 0.846(6) 1 d D U P C 1
F20A F 0.9712(12) 0.7052(3) 0.7850(9) 0.078(5) Uani 0.154(6) 1 d D U P C 2
F21 F 1.0169(2) 0.73129(19) 0.74732(18) 0.0833(15) Uani 0.846(6) 1 d D U P C 1
F21A F 0.9279(9) 0.7679(7) 0.8357(4) 0.057(4) Uani 0.154(6) 1 d D U P C 2
F22 F 0.9289(3) 0.71925(14) 0.82549(19) 0.0740(13) Uani 0.846(6) 1 d D U P C 1
F22A F 1.0165(7) 0.7748(7) 0.7563(7) 0.062(5) Uani 0.154(6) 1 d D U P C 2
F23 F 0.6303(2) 0.56873(8) 0.90282(14) 0.0615(7) Uani 1 1 d . U . . .
F24 F 0.5868(3) 0.55552(9) 0.78323(16) 0.0680(7) Uani 1 1 d . U . . .
F25 F 0.7276(2) 0.59851(9) 0.83629(18) 0.0689(8) Uani 1 1 d . U . . .
F26 F 0.2613(3) 0.65101(13) 0.8795(2) 0.0977(12) Uani 1 1 d . U . . .
F27 F 0.3672(2) 0.69815(14) 0.95758(14) 0.0808(9) Uani 1 1 d . U . . .
F28 F 0.2565(2) 0.72714(13) 0.85868(17) 0.0794(9) Uani 1 1 d . U . . .
F29 F 0.4237(2) 0.60526(9) 0.50232(15) 0.0645(7) Uani 1 1 d . U . . .
F30 F 0.3755(3) 0.65230(10) 0.40509(14) 0.0676(7) Uani 1 1 d . U . . .
F31 F 0.2553(2) 0.61029(11) 0.43765(19) 0.0799(9) Uani 1 1 d . U . . .
F32 F 0.0215(2) 0.73208(13) 0.49394(19) 0.0883(11) Uani 1 1 d . U . . .
F33 F 0.0941(3) 0.80252(13) 0.4971(2) 0.0981(12) Uani 1 1 d . U . . .
F34 F 0.07960(19) 0.76996(11) 0.59737(14) 0.0632(7) Uani 1 1 d . U . . .
C201 C 0.5020(2) 0.81039(11) 0.71322(16) 0.0244(6) Uani 1 1 d . . . . .
C202 C 0.4655(3) 0.84616(11) 0.65736(18) 0.0285(6) Uani 1 1 d . . . . .
H202 H 0.4344 0.8361 0.6062 0.034 Uiso 1 1 calc R . . . .
C203 C 0.4731(3) 0.89622(12) 0.6741(2) 0.0363(7) Uani 1 1 d . . . . .
C204 C 0.5163(3) 0.91224(13) 0.7477(2) 0.0419(8) Uani 1 1 d . . . . .
H204 H 0.5207 0.9463 0.7593 0.050 Uiso 1 1 calc R . . . .
C205 C 0.5531(3) 0.87769(13) 0.8043(2) 0.0388(8) Uani 1 1 d D . . . .
C206 C 0.5461(3) 0.82767(12) 0.78780(17) 0.0307(7) Uani 1 1 d . . . . .
H206 H 0.5716 0.8047 0.8279 0.037 Uiso 1 1 calc R . . . .
C207 C 0.4348(4) 0.93309(13) 0.6117(3) 0.0501(10) Uani 1 1 d . . . . .
C208 C 0.6078(3) 0.89562(14) 0.8829(2) 0.0571(12) Uani 1 1 d D . . . .
C209 C 0.6291(2) 0.75280(10) 0.66877(16) 0.0222(6) Uani 1 1 d . . . . .
C210 C 0.6345(2) 0.76385(10) 0.59577(16) 0.0245(6) Uani 1 1 d . . . . .
H210 H 0.5678 0.7669 0.5558 0.029 Uiso 1 1 calc R . . . .
C211 C 0.7338(2) 0.77046(11) 0.57971(17) 0.0291(6) Uani 1 1 d D . . . .
C212 C 0.8333(3) 0.76562(12) 0.63638(18) 0.0299(7) Uani 1 1 d . . . . .
H212 H 0.9016 0.7699 0.6256 0.036 Uiso 1 1 calc R . . . .
C213 C 0.8296(2) 0.75440(11) 0.70870(17) 0.0283(6) Uani 1 1 d D . . . .
C214 C 0.7310(2) 0.74855(10) 0.72495(16) 0.0253(6) Uani 1 1 d . . . . .
H214 H 0.7318 0.7414 0.7756 0.030 Uiso 1 1 calc R . . . .
C215 C 0.7342(3) 0.78316(14) 0.5010(2) 0.0487(10) Uani 1 1 d D . . . .
C216 C 0.9366(3) 0.74967(11) 0.77110(18) 0.0352(7) Uani 1 1 d D . . . .
C217 C 0.5070(2) 0.71360(11) 0.75619(16) 0.0247(6) Uani 1 1 d . . . . .
C218 C 0.5697(3) 0.67041(11) 0.77092(17) 0.0271(6) Uani 1 1 d . . . . .
H218 H 0.6241 0.6650 0.7456 0.033 Uiso 1 1 calc R . . . .
C219 C 0.5541(3) 0.63523(11) 0.82187(18) 0.0305(7) Uani 1 1 d . . . . .
C220 C 0.4741(3) 0.64096(12) 0.85808(17) 0.0334(7) Uani 1 1 d . . . . .
H220 H 0.4626 0.6165 0.8918 0.040 Uiso 1 1 calc R . . . .
C221 C 0.4103(3) 0.68353(12) 0.84416(17) 0.0305(7) Uani 1 1 d . . . . .
C222 C 0.4273(3) 0.71902(11) 0.79479(16) 0.0273(6) Uani 1 1 d . . . . .
H222 H 0.3835 0.7479 0.7869 0.033 Uiso 1 1 calc R . . . .
C223 C 0.6244(3) 0.59003(13) 0.8359(2) 0.0421(8) Uani 1 1 d . . . . .
C224 C 0.3250(3) 0.69008(14) 0.88423(19) 0.0402(8) Uani 1 1 d . . . . .
C225 C 0.4085(2) 0.73583(10) 0.61753(15) 0.0222(6) Uani 1 1 d . . . . .
C226 C 0.4188(3) 0.69654(11) 0.57092(17) 0.0259(6) Uani 1 1 d . . . . .
H226 H 0.4889 0.6817 0.5786 0.031 Uiso 1 1 calc R . . . .
C227 C 0.3297(3) 0.67865(12) 0.51397(17) 0.0291(7) Uani 1 1 d . . . . .
C228 C 0.2268(3) 0.69933(12) 0.50024(17) 0.0307(7) Uani 1 1 d . . . . .
H228 H 0.1664 0.6876 0.4604 0.037 Uiso 1 1 calc R . . . .
C229 C 0.2136(2) 0.73771(12) 0.54606(16) 0.0273(6) Uani 1 1 d . . . . .
C230 C 0.3031(2) 0.75524(11) 0.60390(16) 0.0241(6) Uani 1 1 d . . . . .
H230 H 0.2916 0.7813 0.6350 0.029 Uiso 1 1 calc R . . . .
C231 C 0.3470(3) 0.63644(15) 0.4655(2) 0.0432(9) Uani 1 1 d . . . . .
C232 C 0.1037(3) 0.76091(15) 0.5333(2) 0.0393(8) Uani 1 1 d . . . . .
B200 B 0.5116(3) 0.75261(12) 0.68952(18) 0.0223(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N20 2.045(3) . ?
Rh1 C5 2.761(4) . ?
Rh1 C6 2.697(3) . ?
Rh1 C7 2.024(3) . ?
Rh1 C18 2.035(3) . ?
Rh1 C27 2.040(3) . ?
Rh1 C32 2.044(3) . ?
F1 C1 1.350(5) . ?
F2 C2 1.352(5) . ?
N20 C21 1.330(4) . ?
N20 C25 1.337(4) . ?
N26 C21 1.406(4) . ?
N26 C27 1.387(4) . ?
N26 C30 1.386(4) . ?
N28 C27 1.331(4) . ?
N28 C29 1.391(4) . ?
N28 C36 1.467(4) . ?
N31 C25 1.405(4) . ?
N31 C32 1.383(4) . ?
N31 C35 1.392(4) . ?
N33 C32 1.332(4) . ?
N33 C34 1.392(5) . ?
N33 C37 1.465(5) . ?
C1 C2 1.364(7) . ?
C1 C6 1.364(6) . ?
C2 C3 1.393(8) . ?
C3 C4 1.371(7) . ?
C4 C5 1.406(6) . ?
C5 C6 1.357(6) . ?
C7 C8 1.371(5) . ?
C7 C12 1.407(5) . ?
C8 C9 1.399(5) . ?
C9 C10 1.384(6) . ?
C10 C11 1.377(6) . ?
C11 C12 1.397(5) . ?
C12 C13 1.458(5) . ?
C13 C14 1.392(5) . ?
C13 C18 1.413(5) . ?
C14 C15 1.387(6) . ?
C15 C16 1.365(7) . ?
C16 C17 1.397(5) . ?
C17 C18 1.389(5) . ?
C21 C22 1.384(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.376(6) . ?
C24 C25 1.376(5) . ?
C29 C30 1.337(5) . ?
C34 C35 1.325(6) . ?
F11 C207 1.326(5) . ?
F12 C207 1.317(5) . ?
F13 C207 1.342(5) . ?
F14 C208 1.324(5) . ?
F14A C208 1.303(6) . ?
F15 C208 1.328(5) . ?
F15A C208 1.339(6) . ?
F16 C208 1.364(5) . ?
F16A C208 1.376(6) . ?
F17 C215 1.285(5) . ?
F17A C215 1.253(5) . ?
F18 C215 1.412(5) . ?
F18A C215 1.420(6) . ?
F19 C215 1.279(4) . ?
F19A C215 1.299(6) . ?
F20 C216 1.303(4) . ?
F20A C216 1.290(6) . ?
F21 C216 1.318(4) . ?
F21A C216 1.321(6) . ?
F22 C216 1.325(4) . ?
F22A C216 1.316(6) . ?
F23 C223 1.344(4) . ?
F24 C223 1.335(5) . ?
F25 C223 1.327(5) . ?
F26 C224 1.324(5) . ?
F27 C224 1.318(4) . ?
F28 C224 1.326(5) . ?
F29 C231 1.320(5) . ?
F30 C231 1.337(5) . ?
F31 C231 1.334(4) . ?
F32 C232 1.339(5) . ?
F33 C232 1.303(5) . ?
F34 C232 1.324(4) . ?
C201 C202 1.395(4) . ?
C201 C206 1.405(4) . ?
C201 B200 1.648(4) . ?
C202 C203 1.396(4) . ?
C203 C204 1.377(5) . ?
C203 C207 1.497(5) . ?
C204 C205 1.381(6) . ?
C205 C206 1.394(5) . ?
C205 C208 1.493(5) . ?
C209 C210 1.398(4) . ?
C209 C214 1.406(4) . ?
C209 B200 1.643(4) . ?
C210 C211 1.387(4) . ?
C211 C212 1.391(4) . ?
C211 C215 1.491(5) . ?
C212 C213 1.380(4) . ?
C213 C214 1.378(5) . ?
C213 C216 1.508(4) . ?
C217 C218 1.402(4) . ?
C217 C222 1.403(4) . ?
C217 B200 1.637(4) . ?
C218 C219 1.395(4) . ?
C219 C220 1.375(5) . ?
C219 C223 1.499(5) . ?
C220 C221 1.395(5) . ?
C221 C222 1.386(4) . ?
C221 C224 1.486(5) . ?
C225 C226 1.402(4) . ?
C225 C230 1.391(4) . ?
C225 B200 1.634(4) . ?
C226 C227 1.387(4) . ?
C227 C228 1.377(5) . ?
C227 C231 1.510(5) . ?
C228 C229 1.384(5) . ?
C229 C230 1.396(4) . ?
C229 C232 1.486(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
N20 Rh1 C5 88.02(11) . . ?
N20 Rh1 C6 94.05(11) . . ?
C6 Rh1 C5 28.77(12) . . ?
C7 Rh1 N20 94.80(12) . . ?
C7 Rh1 C5 170.67(12) . . ?
C7 Rh1 C6 158.84(13) . . ?
C7 Rh1 C18 81.58(14) . . ?
C7 Rh1 C27 83.94(12) . . ?
C7 Rh1 C32 92.38(12) . . ?
C18 Rh1 N20 176.09(13) . . ?
C18 Rh1 C5 95.34(13) . . ?
C18 Rh1 C6 89.86(14) . . ?
C18 Rh1 C27 103.13(12) . . ?
C18 Rh1 C32 100.52(13) . . ?
C27 Rh1 N20 77.84(11) . . ?
C27 Rh1 C5 105.36(12) . . ?
C27 Rh1 C6 79.20(12) . . ?
C27 Rh1 C32 155.23(13) . . ?
C32 Rh1 N20 78.08(12) . . ?
C32 Rh1 C5 79.48(12) . . ?
C32 Rh1 C6 108.25(12) . . ?
C21 N20 Rh1 119.3(2) . . ?
C21 N20 C25 121.7(3) . . ?
C25 N20 Rh1 118.9(2) . . ?
C27 N26 C21 119.6(3) . . ?
C30 N26 C21 129.2(3) . . ?
C30 N26 C27 110.9(3) . . ?
C27 N28 C29 111.3(3) . . ?
C27 N28 C36 124.9(3) . . ?
C29 N28 C36 123.8(3) . . ?
C32 N31 C25 120.1(3) . . ?
C32 N31 C35 110.0(3) . . ?
C35 N31 C25 129.9(3) . . ?
C32 N33 C34 111.2(3) . . ?
C32 N33 C37 125.3(3) . . ?
C34 N33 C37 123.5(3) . . ?
F1 C1 C2 119.5(4) . . ?
F1 C1 C6 120.2(4) . . ?
C6 C1 C2 120.3(4) . . ?
F2 C2 C1 119.5(5) . . ?
F2 C2 C3 120.0(5) . . ?
C1 C2 C3 120.5(4) . . ?
C4 C3 C2 118.6(5) . . ?
C3 C4 C5 120.5(5) . . ?
C4 C5 Rh1 110.8(3) . . ?
C6 C5 Rh1 73.0(2) . . ?
C6 C5 C4 119.0(4) . . ?
C1 C6 Rh1 108.7(3) . . ?
C5 C6 Rh1 78.2(2) . . ?
C5 C6 C1 121.1(4) . . ?
C8 C7 Rh1 125.4(3) . . ?
C8 C7 C12 120.6(3) . . ?
C12 C7 Rh1 113.8(3) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 119.7(4) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 121.0(4) . . ?
C7 C12 C13 115.4(3) . . ?
C11 C12 C7 118.3(3) . . ?
C11 C12 C13 126.3(3) . . ?
C14 C13 C12 125.1(3) . . ?
C14 C13 C18 120.3(4) . . ?
C18 C13 C12 114.5(3) . . ?
C15 C14 C13 120.0(4) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 120.4(4) . . ?
C18 C17 C16 120.8(4) . . ?
C13 C18 Rh1 114.0(3) . . ?
C17 C18 Rh1 127.7(3) . . ?
C17 C18 C13 118.2(3) . . ?
N20 C21 N26 110.9(3) . . ?
N20 C21 C22 121.3(3) . . ?
C22 C21 N26 127.8(3) . . ?
C21 C22 C23 116.4(3) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C25 117.5(3) . . ?
N20 C25 N31 110.9(3) . . ?
N20 C25 C24 120.8(3) . . ?
C24 C25 N31 128.4(3) . . ?
N26 C27 Rh1 112.3(2) . . ?
N28 C27 Rh1 143.2(2) . . ?
N28 C27 N26 104.1(3) . . ?
C30 C29 N28 107.8(3) . . ?
C29 C30 N26 105.9(3) . . ?
N31 C32 Rh1 112.0(2) . . ?
N33 C32 Rh1 143.5(3) . . ?
N33 C32 N31 104.5(3) . . ?
C35 C34 N33 107.5(3) . . ?
C34 C35 N31 106.8(3) . . ?
C202 C201 C206 116.0(3) . . ?
C202 C201 B200 120.5(3) . . ?
C206 C201 B200 122.7(3) . . ?
C201 C202 C203 122.3(3) . . ?
C202 C203 C207 120.1(3) . . ?
C204 C203 C202 120.6(3) . . ?
C204 C203 C207 119.3(3) . . ?
C203 C204 C205 118.5(3) . . ?
C204 C205 C206 121.1(3) . . ?
C204 C205 C208 117.9(3) . . ?
C206 C205 C208 120.9(3) . . ?
C205 C206 C201 121.6(3) . . ?
F11 C207 F13 104.9(3) . . ?
F11 C207 C203 113.2(4) . . ?
F12 C207 F11 106.7(4) . . ?
F12 C207 F13 105.7(4) . . ?
F12 C207 C203 113.7(3) . . ?
F13 C207 C203 112.0(4) . . ?
F14 C208 F15 108.7(4) . . ?
F14 C208 F16 104.9(4) . . ?
F14 C208 C205 113.7(4) . . ?
F14A C208 F15A 108.9(6) . . ?
F14A C208 F16A 106.7(6) . . ?
F14A C208 C205 115.6(5) . . ?
F15 C208 F16 104.9(5) . . ?
F15 C208 C205 113.2(4) . . ?
F15A C208 F16A 102.9(5) . . ?
F15A C208 C205 112.7(6) . . ?
F16 C208 C205 110.8(4) . . ?
F16A C208 C205 109.1(5) . . ?
C210 C209 C214 115.7(3) . . ?
C210 C209 B200 121.7(2) . . ?
C214 C209 B200 122.1(3) . . ?
C211 C210 C209 122.3(3) . . ?
C210 C211 C212 120.7(3) . . ?
C210 C211 C215 119.8(3) . . ?
C212 C211 C215 119.5(3) . . ?
C213 C212 C211 117.8(3) . . ?
C212 C213 C216 118.6(3) . . ?
C214 C213 C212 121.5(3) . . ?
C214 C213 C216 119.9(3) . . ?
C213 C214 C209 122.0(3) . . ?
F17 C215 F18 100.8(4) . . ?
F17 C215 C211 115.5(4) . . ?
F17A C215 F18A 101.9(5) . . ?
F17A C215 F19A 112.1(5) . . ?
F17A C215 C211 119.2(5) . . ?
F18 C215 C211 107.9(3) . . ?
F18A C215 C211 106.9(4) . . ?
F19 C215 F17 113.6(4) . . ?
F19 C215 F18 100.2(4) . . ?
F19 C215 C211 116.1(3) . . ?
F19A C215 F18A 97.5(5) . . ?
F19A C215 C211 115.5(5) . . ?
F20 C216 F21 107.1(3) . . ?
F20 C216 F22 105.7(3) . . ?
F20 C216 C213 113.6(3) . . ?
F20A C216 F21A 106.6(6) . . ?
F20A C216 F22A 107.1(6) . . ?
F20A C216 C213 114.2(5) . . ?
F21 C216 F22 104.3(3) . . ?
F21 C216 C213 113.0(3) . . ?
F21A C216 C213 111.2(5) . . ?
F22 C216 C213 112.4(3) . . ?
F22A C216 F21A 105.1(6) . . ?
F22A C216 C213 112.0(5) . . ?
C218 C217 C222 116.3(3) . . ?
C218 C217 B200 123.3(3) . . ?
C222 C217 B200 119.9(3) . . ?
C219 C218 C217 121.6(3) . . ?
C218 C219 C223 119.1(3) . . ?
C220 C219 C218 121.1(3) . . ?
C220 C219 C223 119.8(3) . . ?
C219 C220 C221 118.4(3) . . ?
C220 C221 C224 118.4(3) . . ?
C222 C221 C220 120.5(3) . . ?
C222 C221 C224 121.0(3) . . ?
C221 C222 C217 122.1(3) . . ?
F23 C223 C219 112.6(3) . . ?
F24 C223 F23 105.9(3) . . ?
F24 C223 C219 112.6(3) . . ?
F25 C223 F23 106.1(3) . . ?
F25 C223 F24 105.7(3) . . ?
F25 C223 C219 113.2(3) . . ?
F26 C224 F28 105.4(4) . . ?
F26 C224 C221 112.8(3) . . ?
F27 C224 F26 105.1(3) . . ?
F27 C224 F28 105.4(3) . . ?
F27 C224 C221 113.0(3) . . ?
F28 C224 C221 114.3(3) . . ?
C226 C225 B200 121.0(3) . . ?
C230 C225 C226 115.8(3) . . ?
C230 C225 B200 122.8(3) . . ?
C227 C226 C225 122.1(3) . . ?
C226 C227 C231 119.2(3) . . ?
C228 C227 C226 121.0(3) . . ?
C228 C227 C231 119.7(3) . . ?
C227 C228 C229 118.3(3) . . ?
C228 C229 C230 120.5(3) . . ?
C228 C229 C232 120.0(3) . . ?
C230 C229 C232 119.5(3) . . ?
C225 C230 C229 122.3(3) . . ?
F29 C231 F30 107.3(3) . . ?
F29 C231 F31 106.5(4) . . ?
F29 C231 C227 113.5(3) . . ?
F30 C231 C227 111.4(3) . . ?
F31 C231 F30 105.6(3) . . ?
F31 C231 C227 112.0(3) . . ?
F32 C232 C229 112.6(3) . . ?
F33 C232 F32 106.9(3) . . ?
F33 C232 F34 106.4(4) . . ?
F33 C232 C229 113.3(3) . . ?
F34 C232 F32 104.3(3) . . ?
F34 C232 C229 112.8(3) . . ?
C209 B200 C201 101.5(2) . . ?
C217 B200 C201 113.6(2) . . ?
C217 B200 C209 114.1(2) . . ?
C225 B200 C201 112.3(2) . . ?
C225 B200 C209 112.3(2) . . ?
C225 B200 C217 103.4(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 23.556
_oxdiff_exptl_absorpt_empirical_full_min 0.417
####################################################################### 
# 
# 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_0422abc18s
_database_code_depnum_ccdc_archive 'CCDC 1988133'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(CH2Cl2)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0422abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 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_0422abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        35% Note
RESPONSE:   
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0422abc18s          
;   
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )         6% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-08-19
_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         'C26 H23 Cl2 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C58 H35 B Cl2 F24 N5 Rh'
_chemical_formula_weight         1442.53
_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'
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                   12.8386(3)
_cell_length_b                   13.1411(3)
_cell_length_c                   18.6851(4)
_cell_angle_alpha                107.3131(18)
_cell_angle_beta                 99.0540(18)
_cell_angle_gamma                97.3820(17)
_cell_volume                     2920.28(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21103
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.6780
_cell_measurement_theta_min      3.1260
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85063
_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    1.641
_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 CH2Cl2-hexane at 293 K'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0394
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52099
_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         2.987
_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    3.00    --  -23.16 -77.00  60.00  108
  2  ω    -79.00 -23.00   1.00    3.00    --  -23.16 125.00-173.00   56
  3  ω     -8.00 100.00   1.00    3.00    --   24.25  77.00   0.00  108
  4  ω    -50.00  49.00   1.00    3.00    --   24.25 -37.00-150.00   99
  5  ω    -52.00  57.00   1.00    3.00    --   24.25 -77.00 150.00  109
  6  ω   -110.00 -55.00   1.00    3.00    --  -23.16 178.00 -60.00   55
  7  ω    -50.00  49.00   1.00    3.00    --   24.25 -37.00 -60.00   99
  8  ω     -4.00  43.00   1.00    3.00    --   24.25  57.00 -90.00   47
  9  ω      0.00  99.00   1.00    3.00    --   24.25  37.00-120.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 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      -0.0351695000
_diffrn_orient_matrix_UB_12      -0.0350840000
_diffrn_orient_matrix_UB_13      -0.0340734000
_diffrn_orient_matrix_UB_21      -0.0362862000
_diffrn_orient_matrix_UB_22      -0.0141357000
_diffrn_orient_matrix_UB_23      0.0219556000
_diffrn_orient_matrix_UB_31      -0.0262352000
_diffrn_orient_matrix_UB_32      0.0433616000
_diffrn_orient_matrix_UB_33      -0.0029113000
_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                11202
_reflns_number_total             12857
_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         -0.534
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12857
_refine_ls_number_restraints     982
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.137
_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)+(0.0392P)²+3.5062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1017
_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
 Cl1-C2A \\sim Cl1-C2
 with sigma of 0.01
 Cl3-C2 \\sim Cl3A-C2A
 with sigma of 0.01
 C207-F11 \\sim C207-F12 \\sim C207-F13 \\sim C207-F11A \\sim C207-F12A \\sim
C207-F13A
 with sigma of 0.01
 F11-F12 \\sim F12-F13 \\sim F13-F11 \\sim F11A-F12A \\sim F12A-F13A \\sim
F13A-F11A
 with sigma of 0.01
 C203-F11 \\sim C203-F12 \\sim C203-F13 \\sim C203-F11A \\sim C203-F12A \\sim
C203-F13A
 with sigma of 0.01
 C216-F20 \\sim C216-F21 \\sim C216-F22 \\sim C216-F20A \\sim C216-F21A \\sim
C216-F22A
 with sigma of 0.01
 F20-F21 \\sim F21-F22 \\sim F22-F20 \\sim F20A-F21A \\sim F21A-F22A \\sim
F22A-F20A
 with sigma of 0.01
 C213-F20 \\sim C213-F21 \\sim C213-F22 \\sim C213-F20A \\sim C213-F21A \\sim
C213-F22A
 with sigma of 0.01
 C231-F29 \\sim C231-F30 \\sim C231-F31 \\sim C231-F29A \\sim C231-F30A \\sim
C231-F31A
 with sigma of 0.01
 F29-F30 \\sim F30-F31 \\sim F31-F29 \\sim F29A-F30A \\sim F30A-F31A \\sim
F31A-F29A
 with sigma of 0.01
 C227-F29 \\sim C227-F30 \\sim C227-F31 \\sim C227-F29A \\sim C227-F30A \\sim
C227-F31A
 with sigma of 0.01
 C232-F32 \\sim C232-F33 \\sim C232-F34 \\sim C232-F32A \\sim C232-F33A \\sim
C232-F34A
 with sigma of 0.01
 F32-F33 \\sim F33-F34 \\sim F34-F32 \\sim F32A-F33A \\sim F33A-F34A \\sim
F34A-F32A
 with sigma of 0.01
 C229-F32 \\sim C229-F33 \\sim C229-F34 \\sim C229-F32A \\sim C229-F33A \\sim
C229-F34A
 with sigma of 0.01
 C205-C208 \\sim C205-C308
 with sigma of 0.01
 C223-F23 \\sim C223-F24 \\sim C223-F25 \\sim C323-F23A \\sim C323-F24A \\sim
C323-F25A
 with sigma of 0.01
 F23-F24 \\sim F24-F25 \\sim F25-F23 \\sim F23A-F24A \\sim F24A-F25A \\sim
F25A-F23A
 with sigma of 0.01
 C219-F23 \\sim C219-F24 \\sim C219-F25 \\sim C219-F23A \\sim C219-F24A \\sim
C219-F25A
 with sigma of 0.01
 C219-C223 \\sim C219-C323
 with sigma of 0.01
 C208-F14 \\sim C208-F15 \\sim C208-F16 \\sim C308-F14A \\sim C308-F15A \\sim
C308-F16A
 with sigma of 0.01
 F14-F15 \\sim F15-F16 \\sim F16-F14 \\sim F14A-F15A \\sim F15A-F16A \\sim
F16A-F14A
 with sigma of 0.01
 C205-F14 \\sim C205-F15 \\sim C205-F16 \\sim C205-F14A \\sim C205-F15A \\sim
C205-F16A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2A \\sim C2 \\sim Cl3 \\sim Cl3A \\sim C208 \\sim C308 \\sim C223 \\sim C323
\\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 F18 \\sim F19
\\sim F20 \\sim F20A \\sim F21 \\sim F21A \\sim F22 \\sim F22A \\sim F23 \\sim
F23A \\sim F24 \\sim F24A \\sim F25 \\sim F25A \\sim F26 \\sim F27 \\sim F28
\\sim F29 \\sim F29A \\sim F30 \\sim F30A \\sim F31 \\sim F31A \\sim F32 \\sim
F32A \\sim F33 \\sim F33A \\sim F34 \\sim F34A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C323) \\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(F18) \\sim Ueq, Uanis(F19) \\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(F25) \\sim Ueq, Uanis(F25A) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F29A) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F30A) \\sim Ueq,
Uanis(F31) \\sim Ueq, Uanis(F31A) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F32A)
\\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F33A) \\sim Ueq, Uanis(F34) \\sim Ueq,
Uanis(F34A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C223) = Uanis(C323)
Uanis(C308) = Uanis(C208)
4. Others
 Sof(Cl3A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(Cl3)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(C308)=1-FVAR(2)
 Sof(F14)=Sof(F15)=Sof(F16)=Sof(C208)=FVAR(2)
 Sof(F11A)=Sof(F12A)=Sof(F13A)=1-FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F13)=FVAR(3)
 Sof(F29A)=Sof(F30A)=Sof(F31A)=1-FVAR(4)
 Sof(F29)=Sof(F30)=Sof(F31)=FVAR(4)
 Sof(F20A)=Sof(F21A)=Sof(F22A)=1-FVAR(5)
 Sof(F20)=Sof(F21)=Sof(F22)=FVAR(5)
 Sof(F32A)=Sof(F33A)=Sof(F34A)=1-FVAR(6)
 Sof(F32)=Sof(F33)=Sof(F34)=FVAR(6)
 Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(C323)=1-FVAR(7)
 Sof(F23)=Sof(F24)=Sof(F25)=Sof(C223)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C34(H34), C35(H35),
 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:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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 0.82317(2) 0.87873(2) 0.27266(2) 0.02187(6) Uani 1 1 d . . . . .
Cl1 Cl 0.65418(5) 0.73518(6) 0.25492(4) 0.03655(16) Uani 1 1 d D . . . .
Cl3 Cl 0.62356(11) 0.61049(11) 0.09414(8) 0.0728(5) Uani 0.811(3) 1 d D U P A 1
Cl3A Cl 0.5682(5) 0.6799(5) 0.0870(3) 0.070(2) Uani 0.189(3) 1 d D U P A 2
N20 N 0.91731(16) 0.76302(16) 0.25197(12) 0.0248(4) Uani 1 1 d . . . . .
N26 N 0.88104(18) 0.76942(18) 0.13141(12) 0.0310(5) Uani 1 1 d . . . . .
N28 N 0.78525(19) 0.8764(2) 0.09821(13) 0.0359(5) Uani 1 1 d . . . . .
N31 N 0.94023(18) 0.79454(18) 0.37912(12) 0.0301(5) Uani 1 1 d . . . . .
N33 N 0.8614(2) 0.90405(19) 0.45198(13) 0.0375(6) Uani 1 1 d . . . . .
C2 C 0.5711(3) 0.6974(4) 0.1633(2) 0.0512(11) Uani 0.811(3) 1 d D U P A 1
H2A H 0.4992 0.6612 0.1646 0.061 Uiso 0.811(3) 1 calc R . P A 1
H2B H 0.5626 0.7634 0.1494 0.061 Uiso 0.811(3) 1 calc R . P A 1
C2A C 0.6156(15) 0.6349(10) 0.1624(5) 0.052(3) Uani 0.189(3) 1 d D U P A 2
H2AA H 0.6784 0.6012 0.1510 0.063 Uiso 0.189(3) 1 calc R . P A 2
H2AB H 0.5591 0.5774 0.1643 0.063 Uiso 0.189(3) 1 calc R . P A 2
C7 C 0.9495(2) 1.00030(19) 0.29586(13) 0.0254(5) Uani 1 1 d . . . . .
C8 C 1.0562(2) 0.9889(2) 0.29836(14) 0.0293(5) Uani 1 1 d . . . . .
H8 H 1.0745 0.9190 0.2890 0.035 Uiso 1 1 calc R . . . .
C9 C 1.1366(2) 1.0799(2) 0.31461(16) 0.0374(6) Uani 1 1 d . . . . .
H9 H 1.2095 1.0719 0.3170 0.045 Uiso 1 1 calc R . . . .
C10 C 1.1101(3) 1.1810(2) 0.32713(16) 0.0409(7) Uani 1 1 d . . . . .
H10 H 1.1646 1.2426 0.3372 0.049 Uiso 1 1 calc R . . . .
C11 C 1.0047(3) 1.1935(2) 0.32512(16) 0.0386(7) Uani 1 1 d . . . . .
H11 H 0.9875 1.2638 0.3340 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9230(2) 1.1041(2) 0.31012(15) 0.0304(6) Uani 1 1 d . . . . .
C13 C 0.8090(3) 1.1066(2) 0.30808(17) 0.0372(6) Uani 1 1 d . . . . .
C14 C 0.7639(3) 1.1999(3) 0.3195(2) 0.0612(11) Uani 1 1 d . . . . .
H14 H 0.8084 1.2684 0.3303 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6550(4) 1.1927(3) 0.3153(3) 0.0802(15) Uani 1 1 d . . . . .
H15 H 0.6245 1.2563 0.3222 0.096 Uiso 1 1 calc R . . . .
C16 C 0.5899(3) 1.0940(3) 0.3010(3) 0.0712(13) Uani 1 1 d . . . . .
H16 H 0.5150 1.0899 0.2989 0.085 Uiso 1 1 calc R . . . .
C17 C 0.6338(3) 1.0002(3) 0.2897(2) 0.0487(8) Uani 1 1 d . . . . .
H17 H 0.5884 0.9325 0.2800 0.058 Uiso 1 1 calc R . . . .
C18 C 0.7433(2) 1.0042(2) 0.29220(16) 0.0328(6) Uani 1 1 d . . . . .
C21 C 0.9364(2) 0.7240(2) 0.18167(16) 0.0305(6) Uani 1 1 d . . . . .
C22 C 1.0052(2) 0.6517(2) 0.16619(19) 0.0429(7) Uani 1 1 d . . . . .
H22 H 1.0166 0.6212 0.1158 0.052 Uiso 1 1 calc R . . . .
C23 C 1.0568(2) 0.6257(3) 0.2272(2) 0.0478(8) Uani 1 1 d . . . . .
H23 H 1.1045 0.5758 0.2182 0.057 Uiso 1 1 calc R . . . .
C24 C 1.0416(2) 0.6695(2) 0.3006(2) 0.0416(7) Uani 1 1 d . . . . .
H24 H 1.0792 0.6528 0.3424 0.050 Uiso 1 1 calc R . . . .
C25 C 0.9691(2) 0.7388(2) 0.31057(16) 0.0293(6) Uani 1 1 d . . . . .
C27 C 0.8212(2) 0.8475(2) 0.15909(14) 0.0276(5) Uani 1 1 d . . . . .
C29 C 0.8203(3) 0.8194(3) 0.03415(17) 0.0474(8) Uani 1 1 d . . . . .
H29 H 0.8046 0.8265 -0.0153 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8803(3) 0.7525(3) 0.05438(16) 0.0455(8) Uani 1 1 d . . . . .
H30 H 0.9152 0.7034 0.0225 0.055 Uiso 1 1 calc R . . . .
C32 C 0.8715(2) 0.8676(2) 0.37899(14) 0.0279(5) Uani 1 1 d . . . . .
C34 C 0.9226(3) 0.8567(3) 0.49693(18) 0.0507(9) Uani 1 1 d . . . . .
H34 H 0.9285 0.8710 0.5505 0.061 Uiso 1 1 calc R . . . .
C35 C 0.9711(3) 0.7884(3) 0.45224(18) 0.0442(8) Uani 1 1 d . . . . .
H35 H 1.0176 0.7442 0.4671 0.053 Uiso 1 1 calc R . . . .
C36 C 0.7175(3) 0.9590(3) 0.1000(2) 0.0494(8) Uani 1 1 d . . . . .
H36A H 0.6428 0.9268 0.0961 0.074 Uiso 1 1 calc GR . . . .
H36B H 0.7224 0.9860 0.0568 0.074 Uiso 1 1 calc GR . . . .
H36C H 0.7423 1.0193 0.1482 0.074 Uiso 1 1 calc GR . . . .
C37 C 0.7931(3) 0.9813(3) 0.47993(19) 0.0539(9) Uani 1 1 d . . . . .
H37A H 0.7712 1.0150 0.4411 0.081 Uiso 1 1 calc GR . . . .
H37B H 0.8329 1.0376 0.5272 0.081 Uiso 1 1 calc GR . . . .
H37C H 0.7292 0.9434 0.4903 0.081 Uiso 1 1 calc GR . . . .
F11 F 0.55215(17) 0.3245(3) 0.48920(18) 0.0749(10) Uani 0.903(4) 1 d D U P B 1
F11A F 0.3850(10) 0.2337(15) 0.5080(12) 0.064(5) Uani 0.097(4) 1 d D U P B 2
F12 F 0.4203(2) 0.19675(17) 0.45412(16) 0.0747(10) Uani 0.903(4) 1 d D U P B 1
F12A F 0.5113(15) 0.3684(10) 0.5507(8) 0.073(6) Uani 0.097(4) 1 d D U P B 2
F13 F 0.4377(3) 0.3248(3) 0.55851(13) 0.0848(11) Uani 0.903(4) 1 d D U P B 1
F13A F 0.5090(15) 0.2463(16) 0.4477(8) 0.065(5) Uani 0.097(4) 1 d D U P B 2
F14 F 0.0668(3) 0.4924(5) 0.3986(3) 0.0635(13) Uani 0.606(6) 1 d D U P C 1
F14A F 0.1570(6) 0.5274(7) 0.5352(3) 0.077(2) Uani 0.394(6) 1 d D U P C 2
F15 F 0.1679(4) 0.6025(4) 0.4980(3) 0.097(2) Uani 0.606(6) 1 d D U P C 1
F15A F 0.0650(5) 0.4871(8) 0.4222(5) 0.093(3) Uani 0.394(6) 1 d D U P C 2
F16 F 0.0987(3) 0.4439(4) 0.4957(2) 0.0574(13) Uani 0.606(6) 1 d D U P C 1
F16A F 0.1830(5) 0.6289(4) 0.4689(4) 0.0633(19) Uani 0.394(6) 1 d D U P C 2
F17 F 0.27941(19) -0.01931(15) 0.18638(13) 0.0665(6) Uani 1 1 d . U . . .
F18 F 0.2522(2) -0.03683(16) 0.06842(13) 0.0687(6) Uani 1 1 d . U . . .
F19 F 0.12246(18) -0.08593(14) 0.11789(14) 0.0676(6) Uani 1 1 d . U . . .
F20 F -0.0526(3) 0.3318(5) 0.1010(5) 0.090(2) Uani 0.584(8) 1 d D U P D 1
F20A F -0.1246(4) 0.1594(5) 0.1069(7) 0.095(3) Uani 0.416(8) 1 d D U P D 2
F21 F -0.1043(4) 0.2451(7) 0.1711(3) 0.083(2) Uani 0.584(8) 1 d D U P D 1
F21A F -0.0626(5) 0.2752(9) 0.0602(4) 0.075(2) Uani 0.416(8) 1 d D U P D 2
F22 F -0.1089(3) 0.1635(5) 0.0569(3) 0.087(2) Uani 0.584(8) 1 d D U P D 1
F22A F -0.0705(5) 0.3205(7) 0.1765(4) 0.083(3) Uani 0.416(8) 1 d D U P D 2
F23 F 0.7525(3) 0.5831(3) 0.3482(2) 0.0424(10) Uani 0.767(4) 1 d D U P E 1
F23A F 0.8472(5) 0.4845(10) 0.2816(6) 0.079(3) Uani 0.233(4) 1 d D U P E 2
F24 F 0.81172(18) 0.55006(19) 0.24402(14) 0.0495(7) Uani 0.767(4) 1 d D U P E 1
F24A F 0.7696(6) 0.4519(5) 0.3668(4) 0.050(2) Uani 0.233(4) 1 d D U P E 2
F25 F 0.8328(2) 0.44853(19) 0.31224(19) 0.0565(10) Uani 0.767(4) 1 d D U P E 1
F25A F 0.7544(10) 0.5947(5) 0.3373(6) 0.044(4) Uani 0.233(4) 1 d D U P E 2
F26 F 0.5164(2) 0.11125(19) 0.05070(15) 0.0892(9) Uani 1 1 d . U . . .
F27 F 0.66654(17) 0.1929(2) 0.04459(13) 0.0801(8) Uani 1 1 d . U . . .
F28 F 0.5203(2) 0.2272(2) -0.00663(12) 0.0877(8) Uani 1 1 d . U . . .
F29 F 0.4540(2) 0.83142(19) 0.37279(16) 0.0720(10) Uani 0.866(5) 1 d D U P F 1
F29A F 0.2797(10) 0.8690(10) 0.3193(7) 0.055(4) Uani 0.134(5) 1 d D U P F 2
F30 F 0.2887(3) 0.8204(3) 0.3690(2) 0.1110(17) Uani 0.866(5) 1 d D U P F 1
F30A F 0.4456(10) 0.8810(9) 0.3303(9) 0.100(6) Uani 0.134(5) 1 d D U P F 2
F31 F 0.3669(3) 0.90105(17) 0.30384(16) 0.0866(12) Uani 0.866(5) 1 d D U P F 1
F31A F 0.3649(15) 0.8034(8) 0.3936(4) 0.060(4) Uani 0.134(5) 1 d D U P F 2
F32 F 0.1941(6) 0.6904(4) 0.0466(3) 0.0580(16) Uani 0.614(18) 1 d D U P G 1
F32A F 0.2814(9) 0.5390(13) -0.0006(4) 0.089(3) Uani 0.386(18) 1 d D U P G 2
F33 F 0.1466(6) 0.5198(6) 0.0167(4) 0.071(2) Uani 0.614(18) 1 d D U P G 1
F33A F 0.2339(13) 0.6910(7) 0.0354(7) 0.101(4) Uani 0.386(18) 1 d D U P G 2
F34 F 0.3010(5) 0.5864(8) 0.0058(3) 0.0681(17) Uani 0.614(18) 1 d D U P G 1
F34A F 0.1290(5) 0.5448(9) 0.0252(5) 0.054(2) Uani 0.386(18) 1 d D U P G 2
C201 C 0.34266(18) 0.41358(18) 0.32915(13) 0.0207(5) Uani 1 1 d . . . . .
C202 C 0.40361(19) 0.36425(19) 0.37307(14) 0.0235(5) Uani 1 1 d . . . . .
H202 H 0.4595 0.3309 0.3540 0.028 Uiso 1 1 calc R . . . .
C203 C 0.3845(2) 0.3627(2) 0.44410(14) 0.0278(5) Uani 1 1 d D . . . .
C204 C 0.3051(2) 0.4107(2) 0.47457(16) 0.0350(6) Uani 1 1 d . . . . .
H204 H 0.2931 0.4102 0.5234 0.042 Uiso 1 1 calc R . . . .
C205 C 0.2431(2) 0.4597(2) 0.43184(16) 0.0348(6) Uani 1 1 d D . . . .
C206 C 0.2617(2) 0.4605(2) 0.36110(15) 0.0265(5) Uani 1 1 d . . . . .
H206 H 0.2177 0.4943 0.3330 0.032 Uiso 1 1 calc R . . . .
C207 C 0.4477(2) 0.3028(2) 0.48669(15) 0.0376(6) Uani 1 1 d D . . . .
C208 C 0.1455(4) 0.4988(4) 0.4574(3) 0.0509(10) Uani 0.606(6) 1 d D U P C 1
C209 C 0.25116(18) 0.29778(18) 0.19232(13) 0.0196(4) Uani 1 1 d . . . . .
C210 C 0.26643(19) 0.19080(19) 0.17990(14) 0.0231(5) Uani 1 1 d . . . . .
H210 H 0.3366 0.1784 0.1951 0.028 Uiso 1 1 calc R . . . .
C211 C 0.1832(2) 0.1020(2) 0.14629(14) 0.0273(5) Uani 1 1 d . . . . .
C212 C 0.0792(2) 0.1166(2) 0.12513(15) 0.0327(6) Uani 1 1 d . . . . .
H212 H 0.0219 0.0562 0.1022 0.039 Uiso 1 1 calc R . . . .
C213 C 0.0613(2) 0.2213(2) 0.13824(14) 0.0292(6) Uani 1 1 d D . . . .
C214 C 0.14530(19) 0.3094(2) 0.17020(14) 0.0241(5) Uani 1 1 d . . . . .
H214 H 0.1303 0.3803 0.1773 0.029 Uiso 1 1 calc R . . . .
C215 C 0.2085(3) -0.0098(2) 0.12973(18) 0.0413(7) Uani 1 1 d . . . . .
C216 C -0.0499(2) 0.2418(2) 0.11856(17) 0.0460(8) Uani 1 1 d D . . . .
C217 C 0.46346(18) 0.38143(18) 0.21746(13) 0.0203(5) Uani 1 1 d . . . . .
C218 C 0.56094(19) 0.44362(18) 0.26434(14) 0.0230(5) Uani 1 1 d . . . . .
H218 H 0.5601 0.4962 0.3117 0.028 Uiso 1 1 calc R . . . .
C219 C 0.65789(19) 0.43059(19) 0.24353(15) 0.0267(5) Uani 1 1 d D . . . .
C220 C 0.6640(2) 0.3539(2) 0.17547(16) 0.0304(6) Uani 1 1 d . . . . .
H220 H 0.7312 0.3441 0.1619 0.037 Uiso 1 1 calc R . . . .
C221 C 0.5691(2) 0.2926(2) 0.12828(15) 0.0309(6) Uani 1 1 d . . . . .
C222 C 0.47110(19) 0.3080(2) 0.14832(15) 0.0272(5) Uani 1 1 d . . . . .
H222 H 0.4070 0.2667 0.1135 0.033 Uiso 1 1 calc R . . . .
C223 C 0.7625(3) 0.5036(3) 0.2870(2) 0.0322(8) Uani 0.767(4) 1 d D U P E 1
C224 C 0.5693(3) 0.2068(3) 0.0549(2) 0.0509(9) Uani 1 1 d . . . . .
C225 C 0.32748(18) 0.51330(19) 0.22108(14) 0.0221(5) Uani 1 1 d . . . . .
C226 C 0.35245(19) 0.61566(19) 0.27771(15) 0.0256(5) Uani 1 1 d . . . . .
H226 H 0.3804 0.6206 0.3291 0.031 Uiso 1 1 calc R . . . .
C227 C 0.3378(2) 0.7103(2) 0.26147(16) 0.0319(6) Uani 1 1 d D . . . .
C228 C 0.2982(2) 0.7070(2) 0.18760(18) 0.0364(6) Uani 1 1 d . . . . .
H228 H 0.2872 0.7712 0.1765 0.044 Uiso 1 1 calc R . . . .
C229 C 0.2749(2) 0.6074(2) 0.13014(16) 0.0325(6) Uani 1 1 d D . . . .
C230 C 0.2898(2) 0.5127(2) 0.14649(15) 0.0268(5) Uani 1 1 d . . . . .
H230 H 0.2738 0.4458 0.1057 0.032 Uiso 1 1 calc R . . . .
C231 C 0.3597(2) 0.8154(2) 0.32665(19) 0.0438(8) Uani 1 1 d D . . . .
C232 C 0.2299(2) 0.5999(2) 0.04975(18) 0.0474(8) Uani 1 1 d D . . . .
C308 C 0.1642(6) 0.5254(6) 0.4653(4) 0.0509(10) Uani 0.394(6) 1 d D U P C 2
C323 C 0.7558(6) 0.4886(7) 0.3074(5) 0.0322(8) Uani 0.233(4) 1 d D U P E 2
B200 B 0.3479(2) 0.4022(2) 0.24015(15) 0.0194(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 Cl1 2.5932(7) . ?
Rh1 N20 2.047(2) . ?
Rh1 C7 2.017(3) . ?
Rh1 C18 2.024(3) . ?
Rh1 C27 2.033(3) . ?
Rh1 C32 2.040(3) . ?
Cl1 C2 1.760(4) . ?
Cl1 C2A 1.783(9) . ?
Cl3 C2 1.739(4) . ?
Cl3A C2A 1.739(9) . ?
N20 C21 1.335(3) . ?
N20 C25 1.333(3) . ?
N26 C21 1.406(4) . ?
N26 C27 1.387(3) . ?
N26 C30 1.388(4) . ?
N28 C27 1.337(3) . ?
N28 C29 1.385(4) . ?
N28 C36 1.472(4) . ?
N31 C25 1.406(4) . ?
N31 C32 1.385(3) . ?
N31 C35 1.391(3) . ?
N33 C32 1.338(3) . ?
N33 C34 1.392(4) . ?
N33 C37 1.460(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.407(3) . ?
C8 C9 1.398(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.379(5) . ?
C11 C12 1.398(4) . ?
C12 C13 1.463(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.415(4) . ?
C14 C15 1.377(6) . ?
C15 C16 1.377(6) . ?
C16 C17 1.395(4) . ?
C17 C18 1.393(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.382(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.379(4) . ?
C29 C30 1.337(5) . ?
C34 C35 1.324(5) . ?
F11 C207 1.325(3) . ?
F11A C207 1.326(6) . ?
F12 C207 1.318(3) . ?
F12A C207 1.319(6) . ?
F13 C207 1.317(3) . ?
F13A C207 1.307(6) . ?
F14 C208 1.345(5) . ?
F14A C308 1.317(6) . ?
F15 C208 1.315(5) . ?
F15A C308 1.339(6) . ?
F16 C208 1.315(5) . ?
F16A C308 1.330(6) . ?
F17 C215 1.330(4) . ?
F18 C215 1.328(4) . ?
F19 C215 1.333(4) . ?
F20 C216 1.322(4) . ?
F20A C216 1.291(5) . ?
F21 C216 1.285(4) . ?
F21A C216 1.287(5) . ?
F22 C216 1.334(4) . ?
F22A C216 1.343(5) . ?
F23 C223 1.336(4) . ?
F23A C323 1.338(7) . ?
F24 C223 1.330(4) . ?
F24A C323 1.332(7) . ?
F25 C223 1.341(4) . ?
F25A C323 1.343(7) . ?
F26 C224 1.323(4) . ?
F27 C224 1.320(4) . ?
F28 C224 1.337(4) . ?
F29 C231 1.323(3) . ?
F29A C231 1.331(6) . ?
F30 C231 1.294(4) . ?
F30A C231 1.288(6) . ?
F31 C231 1.314(3) . ?
F31A C231 1.299(6) . ?
F32 C232 1.343(4) . ?
F32A C232 1.359(6) . ?
F33 C232 1.323(5) . ?
F33A C232 1.298(5) . ?
F34 C232 1.316(4) . ?
F34A C232 1.337(5) . ?
C201 C202 1.397(3) . ?
C201 C206 1.399(3) . ?
C201 B200 1.638(4) . ?
C202 C203 1.392(4) . ?
C203 C204 1.377(4) . ?
C203 C207 1.498(3) . ?
C204 C205 1.387(4) . ?
C205 C206 1.382(4) . ?
C205 C208 1.507(5) . ?
C205 C308 1.505(7) . ?
C209 C210 1.400(3) . ?
C209 C214 1.398(3) . ?
C209 B200 1.646(3) . ?
C210 C211 1.389(3) . ?
C211 C212 1.386(4) . ?
C211 C215 1.498(4) . ?
C212 C213 1.380(4) . ?
C213 C214 1.388(3) . ?
C213 C216 1.496(4) . ?
C217 C218 1.403(3) . ?
C217 C222 1.390(3) . ?
C217 B200 1.639(3) . ?
C218 C219 1.377(3) . ?
C219 C220 1.388(4) . ?
C219 C223 1.499(4) . ?
C219 C323 1.525(8) . ?
C220 C221 1.378(4) . ?
C221 C222 1.390(3) . ?
C221 C224 1.495(4) . ?
C225 C226 1.403(3) . ?
C225 C230 1.399(3) . ?
C225 B200 1.645(3) . ?
C226 C227 1.393(3) . ?
C227 C228 1.380(4) . ?
C227 C231 1.504(4) . ?
C228 C229 1.384(4) . ?
C229 C230 1.396(3) . ?
C229 C232 1.491(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
N20 Rh1 Cl1 92.08(6) . . ?
C7 Rh1 Cl1 174.01(7) . . ?
C7 Rh1 N20 92.39(9) . . ?
C7 Rh1 C18 81.72(11) . . ?
C7 Rh1 C27 88.89(10) . . ?
C7 Rh1 C32 89.14(9) . . ?
C18 Rh1 Cl1 93.90(8) . . ?
C18 Rh1 N20 173.90(10) . . ?
C18 Rh1 C27 100.19(11) . . ?
C18 Rh1 C32 103.70(11) . . ?
C27 Rh1 Cl1 95.94(7) . . ?
C27 Rh1 N20 77.99(9) . . ?
C27 Rh1 C32 155.48(11) . . ?
C32 Rh1 Cl1 87.91(7) . . ?
C32 Rh1 N20 77.68(9) . . ?
C2 Cl1 Rh1 112.84(16) . . ?
C2A Cl1 Rh1 114.7(6) . . ?
C21 N20 Rh1 118.96(17) . . ?
C25 N20 Rh1 119.30(18) . . ?
C25 N20 C21 121.2(2) . . ?
C27 N26 C21 119.7(2) . . ?
C27 N26 C30 110.9(2) . . ?
C30 N26 C21 129.4(3) . . ?
C27 N28 C29 111.5(3) . . ?
C27 N28 C36 123.8(3) . . ?
C29 N28 C36 124.8(2) . . ?
C32 N31 C25 119.8(2) . . ?
C32 N31 C35 111.0(2) . . ?
C35 N31 C25 129.2(2) . . ?
C32 N33 C34 111.0(3) . . ?
C32 N33 C37 124.2(3) . . ?
C34 N33 C37 124.8(3) . . ?
Cl3 C2 Cl1 111.9(2) . . ?
Cl3A C2A Cl1 116.2(7) . . ?
C8 C7 Rh1 125.84(19) . . ?
C8 C7 C12 119.5(2) . . ?
C12 C7 Rh1 114.61(19) . . ?
C7 C8 C9 120.3(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 120.4(3) . . ?
C10 C11 C12 120.9(3) . . ?
C7 C12 C13 114.8(2) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C13 126.2(3) . . ?
C14 C13 C12 125.0(3) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 C12 114.7(2) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C17 120.0(3) . . ?
C18 C17 C16 121.0(3) . . ?
C13 C18 Rh1 114.1(2) . . ?
C17 C18 Rh1 127.9(2) . . ?
C17 C18 C13 118.0(3) . . ?
N20 C21 N26 110.8(2) . . ?
N20 C21 C22 121.1(3) . . ?
C22 C21 N26 128.1(3) . . ?
C21 C22 C23 117.0(3) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C25 116.8(3) . . ?
N20 C25 N31 110.5(2) . . ?
N20 C25 C24 121.5(3) . . ?
C24 C25 N31 128.0(3) . . ?
N26 C27 Rh1 112.49(17) . . ?
N28 C27 Rh1 143.6(2) . . ?
N28 C27 N26 103.8(2) . . ?
C30 C29 N28 107.8(3) . . ?
C29 C30 N26 106.0(3) . . ?
N31 C32 Rh1 112.42(18) . . ?
N33 C32 Rh1 143.8(2) . . ?
N33 C32 N31 103.8(2) . . ?
C35 C34 N33 108.3(3) . . ?
C34 C35 N31 105.9(3) . . ?
C202 C201 C206 115.7(2) . . ?
C202 C201 B200 124.1(2) . . ?
C206 C201 B200 119.5(2) . . ?
C203 C202 C201 121.7(2) . . ?
C202 C203 C207 119.5(2) . . ?
C204 C203 C202 121.4(2) . . ?
C204 C203 C207 119.0(2) . . ?
C203 C204 C205 118.0(2) . . ?
C204 C205 C208 119.7(3) . . ?
C204 C205 C308 120.9(3) . . ?
C206 C205 C204 120.5(2) . . ?
C206 C205 C208 119.2(3) . . ?
C206 C205 C308 118.1(3) . . ?
C205 C206 C201 122.8(2) . . ?
F11 C207 C203 113.0(2) . . ?
F11A C207 C203 112.2(5) . . ?
F12 C207 F11 104.7(3) . . ?
F12 C207 C203 112.2(2) . . ?
F12A C207 F11A 105.2(6) . . ?
F12A C207 C203 112.3(5) . . ?
F13 C207 F11 105.7(3) . . ?
F13 C207 F12 107.2(3) . . ?
F13 C207 C203 113.4(2) . . ?
F13A C207 F11A 106.2(6) . . ?
F13A C207 F12A 106.2(6) . . ?
F13A C207 C203 114.1(5) . . ?
F14 C208 C205 113.0(4) . . ?
F15 C208 F14 103.9(4) . . ?
F15 C208 C205 111.3(4) . . ?
F16 C208 F14 104.0(4) . . ?
F16 C208 F15 109.3(4) . . ?
F16 C208 C205 114.7(4) . . ?
C210 C209 B200 121.89(19) . . ?
C214 C209 C210 115.2(2) . . ?
C214 C209 B200 122.4(2) . . ?
C211 C210 C209 122.7(2) . . ?
C210 C211 C215 119.0(2) . . ?
C212 C211 C210 120.5(2) . . ?
C212 C211 C215 120.5(2) . . ?
C213 C212 C211 118.1(2) . . ?
C212 C213 C214 121.0(2) . . ?
C212 C213 C216 120.3(2) . . ?
C214 C213 C216 118.7(2) . . ?
C213 C214 C209 122.5(2) . . ?
F17 C215 F19 106.1(3) . . ?
F17 C215 C211 112.7(2) . . ?
F18 C215 F17 105.4(3) . . ?
F18 C215 F19 107.5(2) . . ?
F18 C215 C211 111.6(2) . . ?
F19 C215 C211 113.0(3) . . ?
F20 C216 F22 104.5(3) . . ?
F20 C216 C213 113.4(3) . . ?
F20A C216 F22A 104.8(4) . . ?
F20A C216 C213 114.1(3) . . ?
F21 C216 F20 107.6(4) . . ?
F21 C216 F22 104.5(4) . . ?
F21 C216 C213 114.1(3) . . ?
F21A C216 F20A 109.1(4) . . ?
F21A C216 F22A 105.7(4) . . ?
F21A C216 C213 112.0(3) . . ?
F22 C216 C213 111.9(3) . . ?
F22A C216 C213 110.7(3) . . ?
C218 C217 B200 121.5(2) . . ?
C222 C217 C218 115.7(2) . . ?
C222 C217 B200 122.5(2) . . ?
C219 C218 C217 121.8(2) . . ?
C218 C219 C220 121.5(2) . . ?
C218 C219 C223 123.6(2) . . ?
C218 C219 C323 114.4(4) . . ?
C220 C219 C223 114.6(2) . . ?
C220 C219 C323 122.9(4) . . ?
C221 C220 C219 117.6(2) . . ?
C220 C221 C222 120.8(2) . . ?
C220 C221 C224 120.7(2) . . ?
C222 C221 C224 118.5(2) . . ?
C221 C222 C217 122.5(2) . . ?
F23 C223 F25 106.8(3) . . ?
F23 C223 C219 113.3(3) . . ?
F24 C223 F23 107.2(3) . . ?
F24 C223 F25 104.7(3) . . ?
F24 C223 C219 112.7(3) . . ?
F25 C223 C219 111.6(3) . . ?
F26 C224 F28 104.8(3) . . ?
F26 C224 C221 111.9(3) . . ?
F27 C224 F26 106.6(3) . . ?
F27 C224 F28 106.9(3) . . ?
F27 C224 C221 113.4(3) . . ?
F28 C224 C221 112.6(3) . . ?
C226 C225 B200 122.3(2) . . ?
C230 C225 C226 115.5(2) . . ?
C230 C225 B200 122.1(2) . . ?
C227 C226 C225 122.5(2) . . ?
C226 C227 C231 118.7(2) . . ?
C228 C227 C226 120.7(2) . . ?
C228 C227 C231 120.4(2) . . ?
C227 C228 C229 118.2(2) . . ?
C228 C229 C230 121.0(2) . . ?
C228 C229 C232 119.9(2) . . ?
C230 C229 C232 119.1(2) . . ?
C229 C230 C225 122.0(2) . . ?
F29 C231 C227 112.4(2) . . ?
F29A C231 C227 109.8(5) . . ?
F30 C231 F29 106.5(3) . . ?
F30 C231 F31 108.7(3) . . ?
F30 C231 C227 112.6(2) . . ?
F30A C231 F29A 105.7(6) . . ?
F30A C231 F31A 107.3(6) . . ?
F30A C231 C227 114.5(6) . . ?
F31 C231 F29 103.0(3) . . ?
F31 C231 C227 113.0(3) . . ?
F31A C231 F29A 104.9(6) . . ?
F31A C231 C227 113.9(5) . . ?
F32 C232 C229 111.6(3) . . ?
F32A C232 C229 111.5(4) . . ?
F33 C232 F32 105.6(4) . . ?
F33 C232 C229 112.7(3) . . ?
F33A C232 F32A 105.2(5) . . ?
F33A C232 F34A 108.6(5) . . ?
F33A C232 C229 116.3(5) . . ?
F34 C232 F32 106.3(3) . . ?
F34 C232 F33 107.4(4) . . ?
F34 C232 C229 112.8(3) . . ?
F34A C232 F32A 101.8(5) . . ?
F34A C232 C229 112.2(4) . . ?
F14A C308 F15A 106.4(6) . . ?
F14A C308 F16A 105.2(5) . . ?
F14A C308 C205 114.6(5) . . ?
F15A C308 C205 111.1(6) . . ?
F16A C308 F15A 103.9(6) . . ?
F16A C308 C205 114.7(5) . . ?
F23A C323 F25A 105.3(6) . . ?
F23A C323 C219 111.7(6) . . ?
F24A C323 F23A 105.3(6) . . ?
F24A C323 F25A 105.6(6) . . ?
F24A C323 C219 116.5(6) . . ?
F25A C323 C219 111.6(6) . . ?
C201 B200 C209 102.00(18) . . ?
C201 B200 C217 114.55(18) . . ?
C201 B200 C225 111.36(19) . . ?
C217 B200 C209 111.55(19) . . ?
C217 B200 C225 105.13(18) . . ?
C225 B200 C209 112.50(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 1.921
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_0546abc19s
_database_code_depnum_ccdc_archive 'CCDC 1988132'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(1,4-F2C6H4)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0546abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 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_0546abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-08-20
_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         'C31 H25 F2 N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C63 H37 B F26 N5 Rh'
_chemical_formula_weight         1471.69
_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 0.0181 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'
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                   12.0141(2)
_cell_length_b                   12.6951(3)
_cell_length_c                   20.5019(4)
_cell_angle_alpha                106.1233(18)
_cell_angle_beta                 99.7261(17)
_cell_angle_gamma                91.3253(16)
_cell_volume                     2952.67(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34020
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4550
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 13 0.0878
0 0 -13 0.0794
-6 5 0 0.1685
6 -5 0 0.1597
-7 -2 0 0.1013
-2 -8 7 0.2171
7 2 0 0.1136
5 6 -4 0.1097
-3 7 -8 0.1672
-7 -2 0 0.1020

_exptl_crystal_recrystallization_method 'Crystals grown from hot 1,4-F2C6H4'
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.167
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
-0.1396 -0.3160 12.7464 -0.8885 0.0427 0.4570
0.1332 0.3208 -12.7465 0.8880 -0.0427 -0.4578
-6.4297 4.8148 0.0165 -0.4704 0.0125 -0.8824
6.4256 -4.8242 0.3645 0.4438 -0.0112 0.8961
-7.3222 -1.6230 -0.4015 -0.1145 -0.7243 -0.6799
-2.1937 -7.6378 6.9341 -0.1392 -0.9098 0.3909
7.2305 2.0809 0.0925 0.1082 0.7627 0.6376
5.4243 5.7864 -4.1291 0.1453 0.9813 0.1259
-2.7296 6.9365 -7.7082 0.0764 0.4598 -0.8847
-7.2829 -1.7204 -0.4664 -0.1033 -0.7319 -0.6735

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50801
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        70.075
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         6.419
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    1.00    --  -41.82  57.00-120.00  101
  2  ω    -66.00  33.00   1.00    1.00    --  -41.82  37.00  30.00   99
  3  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00  90.00  100
  4  ω      7.00  33.00   1.00    1.00    --   41.82  84.00 -35.78   26
  5  ω      6.00  83.00   1.00    1.00    --   41.82 -99.00  30.00   77
  6  ω      9.00  42.00   1.00    1.00    --   41.82  78.00 -67.08   33
  7  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00 -60.00   99
  8  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-180.00   97
  9  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00-180.00  109
 10  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 -60.00   78
 11  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 150.00   78
 12  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00   0.00   83
 13  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00 120.00  109
 14  ω     97.00 178.00   1.00    2.00    --  107.00 125.00-150.00   81
 15  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 120.00   83
 16  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  30.00   83
 17  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 -30.00   83
 18  ω     97.00 178.00   1.00    2.00    --  107.00 125.00  90.00   81
 19  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00  90.00   99
 20  ω    103.00 178.00   1.00    2.00    --  107.00  77.00   0.00   75
 21  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00-180.00   83
 22  ω    103.00 178.00   1.00    2.00    --  107.00  77.00 -90.00   75
 23  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -90.00  100
 24  ω    103.00 178.00   1.00    2.00    --  107.00  77.00-180.00   75
 25  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00 -90.00   83
 26  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 150.00   97
 27  ω     97.00 178.00   1.00    2.00    --  107.00 125.00   0.00   81
 28  ω     34.00 112.00   1.00    2.00    --  107.00-125.00-150.00   78
 29  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  30.00   78
 30  ω    103.00 178.00   1.00    2.00    --  107.00  77.00-150.00   75
 31  ω    -87.00  -6.00   1.00    1.00    --  -41.82 125.00  60.00   81
 32  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00-150.00   99
 33  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00 -60.00   99
 34  ω      8.00  42.00   1.00    1.00    --   41.82  82.00  75.78   34
 35  ω      7.00  14.00   1.00    1.00    --   41.82  84.00-165.62    7
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 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      0.0317231000
_diffrn_orient_matrix_UB_12      -0.0550853000
_diffrn_orient_matrix_UB_13      -0.0707209000
_diffrn_orient_matrix_UB_21      0.0756063000
_diffrn_orient_matrix_UB_22      0.1035336000
_diffrn_orient_matrix_UB_23      0.0067475000
_diffrn_orient_matrix_UB_31      0.1014950000
_diffrn_orient_matrix_UB_32      -0.0478518000
_diffrn_orient_matrix_UB_33      0.0357760000
_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                10897
_reflns_number_total             11189
_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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         0.735
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11189
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.117
_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)+(0.0414P)²+2.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_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-F11 \\sim C207-F12 \\sim C207-F13 \\sim C207-F11A \\sim C207-F12A \\sim
C207-F13A
 with sigma of 0.01
 F11-F12 \\sim F12-F13 \\sim F13-F11 \\sim F11A-F12A \\sim F12A-F13A \\sim
F13A-F11A
 with sigma of 0.01
 C203-F11 \\sim C203-F12 \\sim C203-F13 \\sim C203-F11A \\sim C203-F12A \\sim
C203-F13A
 with sigma of 0.01
 C208-F14 \\sim C208-F15 \\sim C208-F16 \\sim C208-F14A \\sim C208-F15A \\sim
C208-F16A
 with sigma of 0.01
 F14-F15 \\sim F15-F16 \\sim F16-F14 \\sim F14A-F15A \\sim F15A-F16A \\sim
F16A-F14A
 with sigma of 0.01
 C205-F14 \\sim C205-F15 \\sim C205-F16 \\sim C205-F14A \\sim C205-F15A \\sim
C205-F16A
 with sigma of 0.01
 C223-F23 \\sim C223-F24 \\sim C223-F25 \\sim C223-F23A \\sim C223-F24A \\sim
C223-F25A
 with sigma of 0.01
 F23-F24 \\sim F24-F25 \\sim F25-F23 \\sim F23A-F24A \\sim F24A-F25A \\sim
F25A-F23A
 with sigma of 0.01
 C219-F23 \\sim C219-F24 \\sim C219-F25 \\sim C219-F23A \\sim C219-F24A \\sim
C219-F25A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F4 \\sim F1 \\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
F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F23A \\sim F24
\\sim F24A \\sim F25 \\sim F25A \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim
F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F1) \\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(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F25)
\\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq,
Uanis(F28) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq:
with sigma of 0.007 and sigma for terminal atoms of 0.014
4. Others
 Sof(F23A)=Sof(F24A)=Sof(F25A)=1-FVAR(1)
 Sof(F23)=Sof(F24)=Sof(F25)=FVAR(1)
 Sof(F11A)=Sof(F12A)=Sof(F13A)=1-FVAR(2)
 Sof(F11)=Sof(F12)=Sof(F13)=FVAR(2)
 Sof(F14A)=Sof(F15A)=Sof(F16A)=1-FVAR(3)
 Sof(F14)=Sof(F15)=Sof(F16)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230),
 C35(H35), C24(H24), C22(H22), C14(H14), C29(H29), C16(H16), C2(H2), C15(H15),
 C3(H3), C17(H17), C5(H5), C23(H23), C6(H6), C30(H30), C8(H8), C34(H34), C9(H9),
  C10(H10), C11(H11)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C)
;
_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 0.21519(2) 0.18096(2) 0.76959(2) 0.01922(5) Uani 1 1 d . . . . .
F4 F 0.34574(12) 0.43485(12) 0.71093(8) 0.0430(3) Uani 1 1 d . U . . .
F1 F 0.54135(12) 0.07691(13) 0.75867(9) 0.0499(4) Uani 1 1 d . U . . .
F11 F 0.9267(5) 0.7256(8) 0.5611(3) 0.0714(18) Uani 0.583(17) 1 d D U P A 1
F11A F 1.1162(5) 0.7286(10) 0.6131(4) 0.060(2) Uani 0.417(17) 1 d D U P A 2
F12 F 1.0200(6) 0.5950(4) 0.5738(3) 0.0615(15) Uani 0.583(17) 1 d D U P A 1
F12A F 0.9578(11) 0.7751(11) 0.5777(5) 0.087(3) Uani 0.417(17) 1 d D U P A 2
F13 F 1.0996(6) 0.7557(7) 0.6093(4) 0.082(2) Uani 0.583(17) 1 d D U P A 1
F13A F 0.9857(11) 0.6064(7) 0.5609(4) 0.084(3) Uani 0.417(17) 1 d D U P A 2
F14 F 1.1991(3) 0.7758(5) 0.8541(3) 0.0500(13) Uani 0.561(15) 1 d D U P B 1
F14A F 1.0478(9) 0.8849(6) 0.9050(4) 0.089(3) Uani 0.439(15) 1 d D U P B 2
F15 F 1.0944(6) 0.9037(3) 0.8882(4) 0.075(2) Uani 0.561(15) 1 d D U P B 1
F15A F 1.0929(8) 0.7255(6) 0.9020(3) 0.0456(17) Uani 0.439(15) 1 d D U P B 2
F16 F 1.0743(6) 0.7502(7) 0.9110(3) 0.0630(19) Uani 0.561(15) 1 d D U P B 1
F16A F 1.1927(5) 0.8256(12) 0.8629(4) 0.089(3) Uani 0.439(15) 1 d D U P B 2
F17 F 0.78318(16) 0.27885(13) 0.56140(7) 0.0527(4) Uani 1 1 d . U . . .
F18 F 0.69835(14) 0.15386(15) 0.59052(10) 0.0683(6) Uani 1 1 d . U . . .
F19 F 0.87551(12) 0.18942(12) 0.62287(7) 0.0416(3) Uani 1 1 d . U . . .
F20 F 0.73254(17) 0.23241(12) 0.85563(8) 0.0563(4) Uani 1 1 d . U . . .
F21 F 0.86090(16) 0.3627(2) 0.90201(10) 0.0822(7) Uani 1 1 d . U . . .
F22 F 0.68712(17) 0.39044(14) 0.90296(8) 0.0608(5) Uani 1 1 d . U . . .
F23 F 0.6440(4) 0.9120(4) 0.5931(3) 0.092(2) Uani 0.560(7) 1 d D U P C 1
F23A F 0.4977(5) 0.8325(5) 0.4978(3) 0.078(2) Uani 0.440(7) 1 d D U P C 2
F24 F 0.4692(3) 0.9102(3) 0.5666(3) 0.0589(12) Uani 0.560(7) 1 d D U P C 1
F24A F 0.6624(3) 0.8530(5) 0.5503(4) 0.0616(16) Uani 0.440(7) 1 d D U P C 2
F25 F 0.5576(6) 0.8208(3) 0.49456(19) 0.0802(18) Uani 0.560(7) 1 d D U P C 1
F25A F 0.5363(8) 0.9349(3) 0.5992(3) 0.085(2) Uani 0.440(7) 1 d D U P C 2
F26 F 0.35222(13) 0.39913(12) 0.54381(9) 0.0505(4) Uani 1 1 d . U . . .
F27 F 0.28473(16) 0.50422(16) 0.48457(9) 0.0683(6) Uani 1 1 d . U . . .
F28 F 0.25002(12) 0.52345(15) 0.58593(9) 0.0587(4) Uani 1 1 d . U . . .
F29 F 0.78635(15) 0.98626(14) 0.96295(12) 0.0755(6) Uani 1 1 d . U . . .
F30 F 0.67287(18) 1.04325(12) 0.89237(8) 0.0610(5) Uani 1 1 d . U . . .
F31 F 0.62207(15) 1.02843(12) 0.98380(8) 0.0497(4) Uani 1 1 d . U . . .
F32 F 0.37863(15) 0.71046(14) 0.95662(9) 0.0586(5) Uani 1 1 d . U . . .
F33 F 0.33526(13) 0.60008(16) 0.85493(10) 0.0621(5) Uani 1 1 d . U . . .
F34 F 0.46434(15) 0.56197(14) 0.92671(11) 0.0620(5) Uani 1 1 d . U . . .
C201 C 0.82051(16) 0.67892(15) 0.73474(10) 0.0214(4) Uani 1 1 d . . . . .
C202 C 0.86073(16) 0.67400(16) 0.67388(10) 0.0227(4) Uani 1 1 d . . . . .
H202 H 0.8106 0.6460 0.6309 0.027 Uiso 1 1 calc R . . . .
C203 C 0.97131(17) 0.70861(17) 0.67399(11) 0.0273(4) Uani 1 1 d D . . . .
C204 C 1.04821(18) 0.74968(18) 0.73529(12) 0.0303(4) Uani 1 1 d . . . . .
H204 H 1.1234 0.7749 0.7355 0.036 Uiso 1 1 calc R . . . .
C205 C 1.01112(17) 0.75254(17) 0.79619(11) 0.0289(4) Uani 1 1 d D . . . .
C206 C 0.90075(17) 0.71770(16) 0.79594(10) 0.0252(4) Uani 1 1 d . . . . .
H206 H 0.8787 0.7201 0.8387 0.030 Uiso 1 1 calc R . . . .
C207 C 1.00640(18) 0.7006(2) 0.60636(12) 0.0383(5) Uani 1 1 d D . . . .
C208 C 1.09015(19) 0.7966(2) 0.86395(13) 0.0417(6) Uani 1 1 d D . . . .
C209 C 0.70943(15) 0.50373(15) 0.73492(10) 0.0203(4) Uani 1 1 d . . . . .
C210 C 0.72809(16) 0.42380(16) 0.67582(10) 0.0221(4) Uani 1 1 d . . . . .
H210 H 0.7194 0.4412 0.6332 0.026 Uiso 1 1 calc R . . . .
C211 C 0.75900(16) 0.31969(16) 0.67793(10) 0.0231(4) Uani 1 1 d . . . . .
C212 C 0.77008(17) 0.28918(16) 0.73882(10) 0.0251(4) Uani 1 1 d . . . . .
H212 H 0.7909 0.2180 0.7402 0.030 Uiso 1 1 calc R . . . .
C213 C 0.74964(17) 0.36663(17) 0.79748(10) 0.0247(4) Uani 1 1 d . . . . .
C214 C 0.72171(16) 0.47161(16) 0.79555(10) 0.0224(4) Uani 1 1 d . . . . .
H214 H 0.7106 0.5234 0.8369 0.027 Uiso 1 1 calc R . . . .
C215 C 0.77841(17) 0.23641(17) 0.61395(11) 0.0274(4) Uani 1 1 d . . . . .
C216 C 0.7592(2) 0.33862(19) 0.86459(11) 0.0328(5) Uani 1 1 d . . . . .
C217 C 0.60361(16) 0.64258(15) 0.66671(9) 0.0203(4) Uani 1 1 d . . . . .
C218 C 0.61333(16) 0.73428(16) 0.64190(10) 0.0219(4) Uani 1 1 d . . . . .
H218 H 0.6732 0.7893 0.6643 0.026 Uiso 1 1 calc R . . . .
C219 C 0.53847(16) 0.74719(16) 0.58579(10) 0.0238(4) Uani 1 1 d D . . . .
C220 C 0.44718(16) 0.67122(17) 0.55311(10) 0.0245(4) Uani 1 1 d . . . . .
H220 H 0.3961 0.6799 0.5145 0.029 Uiso 1 1 calc R . . . .
C221 C 0.43270(16) 0.58230(16) 0.57850(10) 0.0235(4) Uani 1 1 d . . . . .
C222 C 0.51033(16) 0.56780(16) 0.63376(10) 0.0222(4) Uani 1 1 d . . . . .
H222 H 0.4993 0.5052 0.6494 0.027 Uiso 1 1 calc R . . . .
C223 C 0.55616(17) 0.84452(18) 0.55961(11) 0.0325(5) Uani 1 1 d D . . . .
C224 C 0.33086(18) 0.50321(18) 0.54781(11) 0.0298(4) Uani 1 1 d . . . . .
C225 C 0.63990(16) 0.69960(16) 0.80171(9) 0.0211(4) Uani 1 1 d . . . . .
C226 C 0.67619(16) 0.80826(16) 0.83912(10) 0.0223(4) Uani 1 1 d . . . . .
H226 H 0.7329 0.8453 0.8247 0.027 Uiso 1 1 calc R . . . .
C227 C 0.63233(17) 0.86421(16) 0.89672(10) 0.0229(4) Uani 1 1 d . . . . .
C228 C 0.55000(17) 0.81343(17) 0.91994(10) 0.0246(4) Uani 1 1 d . . . . .
H228 H 0.5223 0.8504 0.9604 0.030 Uiso 1 1 calc R . . . .
C229 C 0.50928(17) 0.70672(17) 0.88218(11) 0.0260(4) Uani 1 1 d . . . . .
C230 C 0.55227(16) 0.65198(16) 0.82400(10) 0.0237(4) Uani 1 1 d . . . . .
H230 H 0.5212 0.5799 0.7985 0.028 Uiso 1 1 calc R . . . .
C231 C 0.67853(19) 0.97922(18) 0.93436(11) 0.0303(4) Uani 1 1 d . . . . .
C232 C 0.4224(2) 0.6466(2) 0.90590(14) 0.0390(5) Uani 1 1 d . . . . .
B200 B 0.69214(18) 0.63155(17) 0.73450(11) 0.0204(4) Uani 1 1 d . . . . .
N20 N 0.21056(13) 0.12312(14) 0.66532(8) 0.0225(3) Uani 1 1 d . . . . .
N28 N 0.33106(14) -0.03010(15) 0.79733(9) 0.0271(4) Uani 1 1 d . . . . .
N31 N 0.12585(14) 0.27968(15) 0.66338(9) 0.0279(4) Uani 1 1 d . . . . .
N26 N 0.28431(14) -0.02438(14) 0.69268(9) 0.0250(3) Uani 1 1 d . . . . .
N33 N 0.08615(15) 0.39466(15) 0.75358(11) 0.0311(4) Uani 1 1 d . . . . .
C35 C 0.0734(2) 0.3628(2) 0.64083(14) 0.0373(5) Uani 1 1 d . . . . .
H35 H 0.0582 0.3680 0.5949 0.045 Uiso 1 1 calc R . . . .
C32 C 0.13478(16) 0.30000(17) 0.73418(11) 0.0253(4) Uani 1 1 d . . . . .
C24 C 0.1461(2) 0.1403(2) 0.55363(12) 0.0413(6) Uani 1 1 d . . . . .
H24 H 0.1125 0.1816 0.5243 0.050 Uiso 1 1 calc R . . . .
C12 C 0.02626(17) 0.11980(17) 0.82634(11) 0.0263(4) Uani 1 1 d . . . . .
C22 C 0.2294(2) -0.0253(2) 0.56922(12) 0.0381(5) Uani 1 1 d . . . . .
H22 H 0.2519 -0.0972 0.5507 0.046 Uiso 1 1 calc R . . . .
C14 C 0.0802(2) 0.2244(2) 0.95370(13) 0.0409(6) Uani 1 1 d . . . . .
H14 H 0.0126 0.1967 0.9633 0.049 Uiso 1 1 calc R . . . .
C29 C 0.36346(19) -0.12616(19) 0.75504(13) 0.0341(5) Uani 1 1 d . . . . .
H29 H 0.3997 -0.1834 0.7699 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2548(2) 0.3364(2) 0.99254(12) 0.0403(6) Uani 1 1 d . . . . .
H16 H 0.3068 0.3862 1.0287 0.048 Uiso 1 1 calc R . . . .
C18 C 0.20283(18) 0.23233(17) 0.87145(10) 0.0256(4) Uani 1 1 d . . . . .
C37 C 0.0740(2) 0.4501(2) 0.82453(14) 0.0399(5) Uani 1 1 d . . . . .
H37A H 0.1258 0.5166 0.8426 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.0921 0.4006 0.8533 0.060 Uiso 1 1 calc GR . . . .
H37C H -0.0041 0.4704 0.8252 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.49175(18) 0.1655(2) 0.74575(14) 0.0368(5) Uani 1 1 d . . . . .
C13 C 0.10278(18) 0.19227(18) 0.88669(11) 0.0283(4) Uani 1 1 d . . . . .
C2 C 0.4912(2) 0.1849(2) 0.68348(14) 0.0395(5) Uani 1 1 d . . . . .
H2 H 0.5245 0.1363 0.6491 0.047 Uiso 1 1 calc R . . . .
C15 C 0.1566(2) 0.2966(2) 1.00622(12) 0.0470(6) Uani 1 1 d . . . . .
H15 H 0.1410 0.3186 1.0518 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4413(2) 0.2770(2) 0.67103(13) 0.0379(5) Uani 1 1 d . . . . .
H3 H 0.4399 0.2926 0.6282 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2785(2) 0.30412(19) 0.92588(11) 0.0319(5) Uani 1 1 d . . . . .
H17 H 0.3473 0.3313 0.9173 0.038 Uiso 1 1 calc R . . . .
C4 C 0.39408(19) 0.34458(19) 0.72213(12) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.24218(17) 0.02263(17) 0.63956(11) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.39303(18) 0.32418(19) 0.78520(11) 0.0311(4) Uani 1 1 d . . . . .
H5 H 0.3582 0.3720 0.8191 0.037 Uiso 1 1 calc R . . . .
C23 C 0.1819(3) 0.0368(2) 0.52696(12) 0.0470(6) Uani 1 1 d . . . . .
H23 H 0.1738 0.0074 0.4783 0.056 Uiso 1 1 calc R . . . .
C6 C 0.44331(19) 0.2335(2) 0.79782(12) 0.0345(5) Uani 1 1 d . . . . .
H6 H 0.4449 0.2178 0.8406 0.041 Uiso 1 1 calc R . . . .
C25 C 0.16144(17) 0.18085(18) 0.62466(11) 0.0277(4) Uani 1 1 d . . . . .
C7 C 0.06396(16) 0.10311(16) 0.76315(11) 0.0229(4) Uani 1 1 d . . . . .
C30 C 0.33429(19) -0.12326(18) 0.68960(12) 0.0323(5) Uani 1 1 d . . . . .
H30 H 0.3454 -0.1776 0.6493 0.039 Uiso 1 1 calc R . . . .
C8 C -0.00260(17) 0.03627(17) 0.70268(11) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.0233 0.0233 0.6600 0.033 Uiso 1 1 calc R . . . .
C34 C 0.0489(2) 0.4340(2) 0.69711(15) 0.0399(6) Uani 1 1 d . . . . .
H34 H 0.0123 0.4999 0.6985 0.048 Uiso 1 1 calc R . . . .
C9 C -0.10678(18) -0.01142(18) 0.70477(13) 0.0340(5) Uani 1 1 d . . . . .
H9 H -0.1521 -0.0564 0.6634 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3539(2) 0.0022(2) 0.87276(12) 0.0367(5) Uani 1 1 d . . . . .
H36A H 0.3543 -0.0637 0.8888 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.2950 0.0483 0.8902 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.4279 0.0437 0.8899 0.055 Uiso 1 1 calc GR . . . .
C10 C -0.14479(19) 0.0063(2) 0.76675(14) 0.0371(5) Uani 1 1 d . . . . .
H10 H -0.2165 -0.0255 0.7678 0.045 Uiso 1 1 calc R . . . .
C11 C -0.07816(19) 0.0706(2) 0.82720(13) 0.0347(5) Uani 1 1 d . . . . .
H11 H -0.1039 0.0812 0.8698 0.042 Uiso 1 1 calc R . . . .
C27 C 0.28286(16) 0.03373(17) 0.76054(10) 0.0235(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 N20 2.0490(16) . ?
Rh1 C32 2.045(2) . ?
Rh1 C18 2.040(2) . ?
Rh1 C5 2.691(2) . ?
Rh1 C6 2.731(2) . ?
Rh1 C7 2.0146(19) . ?
Rh1 C27 2.029(2) . ?
F4 C4 1.355(3) . ?
F1 C1 1.354(3) . ?
F11 C207 1.325(4) . ?
F11A C207 1.332(5) . ?
F12 C207 1.350(4) . ?
F12A C207 1.341(5) . ?
F13 C207 1.289(4) . ?
F13A C207 1.284(5) . ?
F14 C208 1.378(4) . ?
F14A C208 1.367(5) . ?
F15 C208 1.308(4) . ?
F15A C208 1.345(5) . ?
F16 C208 1.299(4) . ?
F16A C208 1.283(5) . ?
F17 C215 1.340(3) . ?
F18 C215 1.331(3) . ?
F19 C215 1.331(2) . ?
F20 C216 1.333(3) . ?
F21 C216 1.308(3) . ?
F22 C216 1.331(3) . ?
F23 C223 1.306(3) . ?
F23A C223 1.308(4) . ?
F24 C223 1.354(3) . ?
F24A C223 1.328(4) . ?
F25 C223 1.286(4) . ?
F25A C223 1.263(4) . ?
F26 C224 1.335(3) . ?
F27 C224 1.325(3) . ?
F28 C224 1.333(3) . ?
F29 C231 1.319(3) . ?
F30 C231 1.333(3) . ?
F31 C231 1.334(3) . ?
F32 C232 1.323(3) . ?
F33 C232 1.340(3) . ?
F34 C232 1.341(3) . ?
C201 C202 1.399(3) . ?
C201 C206 1.404(3) . ?
C201 B200 1.641(3) . ?
C202 C203 1.389(3) . ?
C203 C204 1.388(3) . ?
C203 C207 1.494(3) . ?
C204 C205 1.386(3) . ?
C205 C206 1.387(3) . ?
C205 C208 1.498(3) . ?
C209 C210 1.403(3) . ?
C209 C214 1.399(3) . ?
C209 B200 1.643(3) . ?
C210 C211 1.391(3) . ?
C211 C212 1.393(3) . ?
C211 C215 1.496(3) . ?
C212 C213 1.388(3) . ?
C213 C214 1.391(3) . ?
C213 C216 1.501(3) . ?
C217 C218 1.404(3) . ?
C217 C222 1.397(3) . ?
C217 B200 1.643(3) . ?
C218 C219 1.386(3) . ?
C219 C220 1.388(3) . ?
C219 C223 1.502(3) . ?
C220 C221 1.387(3) . ?
C221 C222 1.398(3) . ?
C221 C224 1.494(3) . ?
C225 C226 1.397(3) . ?
C225 C230 1.403(3) . ?
C225 B200 1.642(3) . ?
C226 C227 1.392(3) . ?
C227 C228 1.386(3) . ?
C227 C231 1.493(3) . ?
C228 C229 1.390(3) . ?
C229 C230 1.392(3) . ?
C229 C232 1.500(3) . ?
N20 C21 1.329(3) . ?
N20 C25 1.332(3) . ?
N28 C29 1.393(3) . ?
N28 C36 1.461(3) . ?
N28 C27 1.332(3) . ?
N31 C35 1.388(3) . ?
N31 C32 1.387(3) . ?
N31 C25 1.405(3) . ?
N26 C21 1.409(3) . ?
N26 C30 1.394(3) . ?
N26 C27 1.385(3) . ?
N33 C32 1.338(3) . ?
N33 C37 1.463(3) . ?
N33 C34 1.395(3) . ?
C35 C34 1.335(4) . ?
C24 C23 1.384(4) . ?
C24 C25 1.381(3) . ?
C12 C13 1.472(3) . ?
C12 C7 1.407(3) . ?
C12 C11 1.394(3) . ?
C22 C21 1.381(3) . ?
C22 C23 1.390(4) . ?
C14 C13 1.395(3) . ?
C14 C15 1.386(4) . ?
C29 C30 1.339(3) . ?
C16 C15 1.375(4) . ?
C16 C17 1.394(3) . ?
C18 C13 1.410(3) . ?
C18 C17 1.399(3) . ?
C1 C2 1.365(4) . ?
C1 C6 1.394(3) . ?
C2 C3 1.392(4) . ?
C3 C4 1.371(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.379(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.384(4) . ?
C10 C11 1.384(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
N20 Rh1 C5 91.87(7) . . ?
N20 Rh1 C6 93.30(7) . . ?
C32 Rh1 N20 77.95(8) . . ?
C32 Rh1 C5 79.91(7) . . ?
C32 Rh1 C6 109.01(8) . . ?
C18 Rh1 N20 174.10(7) . . ?
C18 Rh1 C32 100.91(8) . . ?
C18 Rh1 C5 93.63(8) . . ?
C18 Rh1 C6 92.53(8) . . ?
C5 Rh1 C6 29.47(7) . . ?
C7 Rh1 N20 92.70(7) . . ?
C7 Rh1 C32 89.86(8) . . ?
C7 Rh1 C18 81.49(9) . . ?
C7 Rh1 C5 167.68(7) . . ?
C7 Rh1 C6 161.02(7) . . ?
C7 Rh1 C27 87.52(8) . . ?
C27 Rh1 N20 77.78(7) . . ?
C27 Rh1 C32 155.43(8) . . ?
C27 Rh1 C18 102.84(8) . . ?
C27 Rh1 C5 104.64(7) . . ?
C27 Rh1 C6 76.20(8) . . ?
C202 C201 C206 115.37(18) . . ?
C202 C201 B200 122.41(17) . . ?
C206 C201 B200 121.97(17) . . ?
C203 C202 C201 122.39(18) . . ?
C202 C203 C207 118.54(19) . . ?
C204 C203 C202 121.2(2) . . ?
C204 C203 C207 120.29(19) . . ?
C205 C204 C203 117.5(2) . . ?
C204 C205 C206 121.26(19) . . ?
C204 C205 C208 119.8(2) . . ?
C206 C205 C208 118.9(2) . . ?
C205 C206 C201 122.30(19) . . ?
F11 C207 F12 101.7(4) . . ?
F11 C207 C203 113.3(3) . . ?
F11A C207 F12A 102.1(5) . . ?
F11A C207 C203 112.7(4) . . ?
F12 C207 C203 110.2(3) . . ?
F12A C207 C203 110.9(4) . . ?
F13 C207 F11 108.4(4) . . ?
F13 C207 F12 106.2(4) . . ?
F13 C207 C203 115.9(4) . . ?
F13A C207 F11A 106.7(4) . . ?
F13A C207 F12A 107.5(4) . . ?
F13A C207 C203 115.9(4) . . ?
F14 C208 C205 108.7(3) . . ?
F14A C208 C205 110.5(3) . . ?
F15 C208 F14 103.8(3) . . ?
F15 C208 C205 113.3(3) . . ?
F15A C208 F14A 101.0(4) . . ?
F15A C208 C205 111.1(4) . . ?
F16 C208 F14 104.7(4) . . ?
F16 C208 F15 110.7(4) . . ?
F16 C208 C205 114.7(4) . . ?
F16A C208 F14A 107.1(4) . . ?
F16A C208 F15A 107.9(4) . . ?
F16A C208 C205 117.8(4) . . ?
C210 C209 B200 121.23(16) . . ?
C214 C209 C210 115.92(17) . . ?
C214 C209 B200 122.30(17) . . ?
C211 C210 C209 121.85(18) . . ?
C210 C211 C212 121.27(18) . . ?
C210 C211 C215 120.48(18) . . ?
C212 C211 C215 118.24(18) . . ?
C213 C212 C211 117.59(18) . . ?
C212 C213 C214 120.93(18) . . ?
C212 C213 C216 120.23(18) . . ?
C214 C213 C216 118.84(18) . . ?
C213 C214 C209 122.41(18) . . ?
F17 C215 C211 113.22(17) . . ?
F18 C215 F17 106.31(19) . . ?
F18 C215 C211 113.03(18) . . ?
F19 C215 F17 104.97(17) . . ?
F19 C215 F18 105.44(18) . . ?
F19 C215 C211 113.15(17) . . ?
F20 C216 C213 112.51(19) . . ?
F21 C216 F20 107.4(2) . . ?
F21 C216 F22 107.5(2) . . ?
F21 C216 C213 112.7(2) . . ?
F22 C216 F20 104.1(2) . . ?
F22 C216 C213 112.13(17) . . ?
C218 C217 B200 120.76(17) . . ?
C222 C217 C218 115.95(17) . . ?
C222 C217 B200 123.10(17) . . ?
C219 C218 C217 122.14(18) . . ?
C218 C219 C220 121.00(18) . . ?
C218 C219 C223 119.75(18) . . ?
C220 C219 C223 119.25(17) . . ?
C221 C220 C219 118.03(18) . . ?
C220 C221 C222 120.77(18) . . ?
C220 C221 C224 119.48(18) . . ?
C222 C221 C224 119.72(18) . . ?
C217 C222 C221 122.00(18) . . ?
F23 C223 F24 102.7(3) . . ?
F23 C223 C219 115.5(2) . . ?
F23A C223 F24A 102.8(3) . . ?
F23A C223 C219 112.7(3) . . ?
F24 C223 C219 111.1(2) . . ?
F24A C223 C219 109.7(2) . . ?
F25 C223 F23 108.6(3) . . ?
F25 C223 F24 102.7(3) . . ?
F25 C223 C219 114.8(3) . . ?
F25A C223 F23A 108.9(4) . . ?
F25A C223 F24A 107.9(4) . . ?
F25A C223 C219 114.1(3) . . ?
F26 C224 C221 113.32(17) . . ?
F27 C224 F26 106.31(19) . . ?
F27 C224 F28 107.05(19) . . ?
F27 C224 C221 113.27(18) . . ?
F28 C224 F26 104.28(19) . . ?
F28 C224 C221 111.95(18) . . ?
C226 C225 C230 115.57(17) . . ?
C226 C225 B200 123.14(17) . . ?
C230 C225 B200 121.26(17) . . ?
C227 C226 C225 122.42(19) . . ?
C226 C227 C231 118.49(18) . . ?
C228 C227 C226 120.91(19) . . ?
C228 C227 C231 120.57(18) . . ?
C227 C228 C229 117.87(18) . . ?
C228 C229 C230 120.83(19) . . ?
C228 C229 C232 120.21(19) . . ?
C230 C229 C232 118.88(19) . . ?
C229 C230 C225 122.26(19) . . ?
F29 C231 F30 105.2(2) . . ?
F29 C231 F31 107.5(2) . . ?
F29 C231 C227 113.23(18) . . ?
F30 C231 F31 105.37(18) . . ?
F30 C231 C227 111.87(18) . . ?
F31 C231 C227 113.11(18) . . ?
F32 C232 F33 106.6(2) . . ?
F32 C232 F34 108.1(2) . . ?
F32 C232 C229 113.2(2) . . ?
F33 C232 F34 104.0(2) . . ?
F33 C232 C229 112.3(2) . . ?
F34 C232 C229 111.99(19) . . ?
C201 B200 C209 102.90(14) . . ?
C201 B200 C217 110.82(15) . . ?
C201 B200 C225 113.02(16) . . ?
C217 B200 C209 113.52(16) . . ?
C225 B200 C209 111.24(15) . . ?
C225 B200 C217 105.56(15) . . ?
C21 N20 Rh1 118.91(13) . . ?
C21 N20 C25 121.69(18) . . ?
C25 N20 Rh1 118.73(14) . . ?
C29 N28 C36 125.08(18) . . ?
C27 N28 C29 111.47(18) . . ?
C27 N28 C36 123.30(18) . . ?
C35 N31 C25 129.3(2) . . ?
C32 N31 C35 111.15(19) . . ?
C32 N31 C25 119.43(17) . . ?
C30 N26 C21 130.31(18) . . ?
C27 N26 C21 119.08(17) . . ?
C27 N26 C30 110.56(17) . . ?
C32 N33 C37 124.69(19) . . ?
C32 N33 C34 111.0(2) . . ?
C34 N33 C37 124.35(19) . . ?
C34 C35 N31 105.8(2) . . ?
N31 C32 Rh1 112.22(14) . . ?
N33 C32 Rh1 143.79(17) . . ?
N33 C32 N31 103.98(17) . . ?
C25 C24 C23 117.2(2) . . ?
C7 C12 C13 115.04(18) . . ?
C11 C12 C13 125.7(2) . . ?
C11 C12 C7 119.3(2) . . ?
C21 C22 C23 116.6(2) . . ?
C15 C14 C13 120.0(2) . . ?
C30 C29 N28 107.57(18) . . ?
C15 C16 C17 120.3(2) . . ?
C13 C18 Rh1 114.35(15) . . ?
C17 C18 Rh1 127.98(16) . . ?
C17 C18 C13 117.63(19) . . ?
F1 C1 C2 119.5(2) . . ?
F1 C1 C6 117.5(2) . . ?
C2 C1 C6 122.9(2) . . ?
C14 C13 C12 124.9(2) . . ?
C14 C13 C18 120.8(2) . . ?
C18 C13 C12 114.25(18) . . ?
C1 C2 C3 119.1(2) . . ?
C16 C15 C14 120.2(2) . . ?
C4 C3 C2 118.3(2) . . ?
C16 C17 C18 121.1(2) . . ?
F4 C4 C3 119.0(2) . . ?
F4 C4 C5 118.3(2) . . ?
C3 C4 C5 122.7(2) . . ?
N20 C21 N26 111.03(17) . . ?
N20 C21 C22 121.5(2) . . ?
C22 C21 N26 127.4(2) . . ?
C4 C5 Rh1 108.18(14) . . ?
C6 C5 Rh1 76.87(13) . . ?
C6 C5 C4 119.0(2) . . ?
C24 C23 C22 122.0(2) . . ?
C1 C6 Rh1 108.71(15) . . ?
C5 C6 Rh1 73.66(12) . . ?
C5 C6 C1 117.9(2) . . ?
N20 C25 N31 111.39(18) . . ?
N20 C25 C24 121.0(2) . . ?
C24 C25 N31 127.6(2) . . ?
C12 C7 Rh1 114.87(15) . . ?
C8 C7 Rh1 125.49(15) . . ?
C8 C7 C12 119.64(19) . . ?
C29 C30 N26 106.09(19) . . ?
C9 C8 C7 120.0(2) . . ?
C35 C34 N33 108.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 C12 120.7(2) . . ?
N28 C27 Rh1 142.69(16) . . ?
N28 C27 N26 104.31(17) . . ?
N26 C27 Rh1 112.98(13) . . ?

_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 12.666
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_0536abc19s
_database_code_depnum_ccdc_archive 'CCDC 1988129'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(CNC-Me)(biph)(FC6H5)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0536abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 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_0536abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note  
RESPONSE:   
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0536abc19s          
;   
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )        14% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-08-19
_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         'C31 H26 F N5 Rh, C32 H12 B F24'
_chemical_formula_sum            'C63 H38 B F25 N5 Rh'
_chemical_formula_weight         1453.70
_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'
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                   12.05682(13)
_cell_length_b                   12.73132(13)
_cell_length_c                   20.3856(2)
_cell_angle_alpha                106.1628(9)
_cell_angle_beta                 100.1945(9)
_cell_angle_gamma                91.6660(9)
_cell_volume                     2947.86(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6140
_cell_measurement_theta_min      3.6520
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 0 0.0704
0 -2 -11 0.1492
8 0 0 0.0594
1 0 12 0.1154
-1 -8 7 0.0893
-1 0 -12 0.1312
1 8 -7 0.1591
-1 8 -7 0.1424

_exptl_crystal_recrystallization_method 
'Crystals grown from FC6H5-hexane at 293 K'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.135
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
-7.7011 0.4229 0.0161 -0.4322 -0.8619 -0.2653
-0.2817 -2.4305 -10.7141 0.0228 0.0665 -0.9975
7.6528 -0.3340 0.3615 0.4282 0.8530 0.2984
0.6988 0.1053 12.1531 0.2577 -0.1186 0.9589
-0.5915 -7.8507 7.4280 0.8949 -0.4461 -0.0119
-0.6917 -0.0332 -12.1903 -0.2652 0.1224 -0.9564
0.5979 7.8671 -7.3527 -0.8948 0.4461 0.0190
-1.0702 7.7918 -7.1303 -0.9676 0.2503 -0.0336

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0314
_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       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.076
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         6.473
_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 0.998
_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    -74.00  34.00   1.00    1.00    --  -41.82  77.00  60.00  108
  2  ω   -114.00 -14.00   1.00    1.00    --  -41.82 -57.00 -60.00  100
  3  ω    -21.00  74.00   1.00    1.00    --   41.82 -77.00-150.00   95
  4  ω     14.00 115.00   1.00    1.00    --   41.82  57.00-180.00  101
  5  ω     34.00 112.00   1.00    2.00    --  107.00-125.00-120.00   78
  6  ω     35.00 136.00   1.00    2.00    --  107.00 -61.00  30.00  101
  7  ω    103.00 178.00   1.00    2.00    --  107.00  77.00  30.00   75
  8  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 -30.00   78
  9  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 120.00   97
 10  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00  30.00  109
 11  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  30.00   83
 12  ω    103.00 178.00   1.00    2.00    --  107.00  77.00-120.00   75
 13  ω     97.00 178.00   1.00    2.00    --  107.00 125.00   0.00   81
 14  ω    103.00 178.00   1.00    2.00    --  107.00  77.00  90.00   75
 15  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-180.00   97
 16  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  30.00   78
 17  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  90.00   83
 18  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 150.00   97
 19  ω     34.00 112.00   1.00    2.00    --  107.00-125.00-150.00   78
 20  ω     31.00 140.00   1.00    2.00    --  107.00 -77.00-150.00  109
 21  ω     97.00 178.00   1.00    2.00    --  107.00 125.00  30.00   81
 22  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00-120.00   83
 23  ω     34.00 112.00   1.00    2.00    --  107.00-125.00  90.00   78
 24  ω     34.00 112.00   1.00    2.00    --  107.00-125.00 150.00   78
 25  ω     36.00 126.00   1.00    2.00    --  107.00-142.00 -93.41   90
 26  ω     34.00 133.00   1.00    2.00    --  107.00 -45.00-120.00   99
 27  ω     24.00 107.00   1.00    2.00    --  107.00 -94.00  60.00   83
 28  ω   -116.00 -17.00   1.00    1.00    --  -41.82 -37.00  30.00   99
 29  ω      8.00  42.00   1.00    1.00    --   41.82  81.00  75.25   34
 30  ω      7.00  33.00   1.00    1.00    --   41.82  84.00 -83.59   26
 31  ω      9.00  42.00   1.00    1.00    --   41.82  79.00 133.30   33
 32  ω      7.00  33.00   1.00    1.00    --   41.82  84.00-121.96   26
 33  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-120.00   97
 34  ω     79.00 178.00   1.00    2.00    --  107.00  56.00  -1.20   99
 35  ω     81.00 178.00   1.00    2.00    --  107.00  45.00 -30.00   97
 36  ω     81.00 178.00   1.00    2.00    --  107.00  45.00-150.00   97
 37  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  60.00  100
 38  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -90.00  100
 39  ω     78.00 178.00   1.00    2.00    --  107.00  61.00 -60.00  100
 40  ω     78.00 178.00   1.00    2.00    --  107.00  61.00  90.00  100
 41  ω     78.00  90.00   1.00    2.00    --  107.00  61.00-120.00   12
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 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      0.0506931000
_diffrn_orient_matrix_UB_12      -0.0996894000
_diffrn_orient_matrix_UB_13      0.0191526000
_diffrn_orient_matrix_UB_21      0.1136684000
_diffrn_orient_matrix_UB_22      0.0325684000
_diffrn_orient_matrix_UB_23      -0.0165801000
_diffrn_orient_matrix_UB_31      0.0384801000
_diffrn_orient_matrix_UB_32      0.0705930000
_diffrn_orient_matrix_UB_33      0.0760786000
_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                10916
_reflns_number_total             11183
_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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         0.703
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.161
_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)+(0.0448P)²+2.1558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0825
_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
 F1A-C4 \\sim F1-C1
 with sigma of 0.01
 C207-F11 \\sim C207-F12 \\sim C207-F13 \\sim C207-F11A \\sim C207-F12A \\sim
C207-F13A
 with sigma of 0.01
 F11-F12 \\sim F12-F13 \\sim F13-F11 \\sim F11A-F12A \\sim F12A-F13A \\sim
F13A-F11A
 with sigma of 0.01
 C203-F11 \\sim C203-F12 \\sim C203-F13 \\sim C203-F11A \\sim C203-F12A \\sim
C203-F13A
 with sigma of 0.01
 C208-F14 \\sim C208-F15 \\sim C208-F16 \\sim C208-F14A \\sim C208-F15A \\sim
C208-F16A
 with sigma of 0.01
 F14-F15 \\sim F15-F16 \\sim F16-F14 \\sim F14A-F15A \\sim F15A-F16A \\sim
F16A-F14A
 with sigma of 0.01
 C205-F14 \\sim C205-F15 \\sim C205-F16 \\sim C205-F14A \\sim C205-F15A \\sim
C205-F16A
 with sigma of 0.01
 C223-F23 \\sim C223-F24 \\sim C223-F25 \\sim C223-F23A \\sim C223-F24A \\sim
C223-F25A
 with sigma of 0.01
 F23-F24 \\sim F24-F25 \\sim F25-F23 \\sim F23A-F24A \\sim F24A-F25A \\sim
F25A-F23A
 with sigma of 0.01
 C219-F23 \\sim C219-F24 \\sim C219-F25 \\sim C219-F23A \\sim C219-F24A \\sim
C219-F25A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1 \\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
F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F23A \\sim F24
\\sim F24A \\sim F25 \\sim F25A \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim
F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1A) \\sim Ueq, Uanis(F1) \\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(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F25)
\\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq,
Uanis(F28) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq:
with sigma of 0.007 and sigma for terminal atoms of 0.014
4. Others
 Sof(F1A)=Sof(H1)=1-FVAR(1)
 Sof(F1)=Sof(H4)=FVAR(1)
 Sof(F14A)=Sof(F15A)=Sof(F16A)=1-FVAR(2)
 Sof(F14)=Sof(F15)=Sof(F16)=FVAR(2)
 Sof(F11A)=Sof(F12A)=Sof(F13A)=1-FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F13)=FVAR(3)
 Fixed Sof: F23(0.5) F23A(0.5) F24(0.5) F24A(0.5) F25(0.5) F25A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C202(H202), C204(H204), C206(H206), C210(H210), C212(H212), C214(H214),
 C218(H218), C220(H220), C222(H222), C226(H226), C228(H228), C230(H230),
 C35(H35), C24(H24), C22(H22), C14(H14), C16(H16), C1(H1), C2(H2), C15(H15),
 C3(H3), C17(H17), C4(H4), C5(H5), C23(H23), C6(H6), C30(H30), C8(H8), C34(H34),
  C9(H9), C10(H10), C11(H11), C29(H29)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C)
;
_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 0.21288(2) 0.18231(2) 0.76904(2) 0.02024(5) Uani 1 1 d . . . . .
F1A F 0.3460(3) 0.4305(3) 0.71038(19) 0.0474(11) Uani 0.443(5) 1 d D U P A 2
F1 F 0.5349(2) 0.0871(2) 0.75568(18) 0.0540(9) Uani 0.557(5) 1 d D U P A 1
F11 F 0.9265(4) 0.7136(7) 0.5587(2) 0.0748(17) Uani 0.594(13) 1 d D U P B 1
F11A F 1.1186(4) 0.7234(9) 0.6145(4) 0.076(2) Uani 0.406(13) 1 d D U P B 2
F12 F 1.0281(6) 0.5935(4) 0.5767(3) 0.0730(17) Uani 0.594(13) 1 d D U P B 1
F12A F 0.9627(11) 0.7694(10) 0.5772(5) 0.098(3) Uani 0.406(13) 1 d D U P B 2
F13 F 1.0964(6) 0.7578(6) 0.6090(3) 0.099(2) Uani 0.594(13) 1 d D U P B 1
F13A F 0.9897(9) 0.6020(6) 0.5628(4) 0.088(3) Uani 0.406(13) 1 d D U P B 2
F14 F 1.2021(3) 0.7822(5) 0.8570(3) 0.0518(13) Uani 0.553(16) 1 d D U P C 1
F14A F 1.0505(9) 0.8847(7) 0.9075(4) 0.086(3) Uani 0.447(16) 1 d D U P C 2
F15 F 1.0939(6) 0.9046(3) 0.8920(4) 0.076(2) Uani 0.553(16) 1 d D U P C 1
F15A F 1.0988(8) 0.7269(6) 0.9043(3) 0.0480(18) Uani 0.447(16) 1 d D U P C 2
F16 F 1.0798(6) 0.7502(8) 0.9134(3) 0.064(2) Uani 0.553(16) 1 d D U P C 1
F16A F 1.1950(5) 0.8295(12) 0.8651(4) 0.088(3) Uani 0.447(16) 1 d D U P C 2
F17 F 0.77930(16) 0.27530(13) 0.56092(7) 0.0518(4) Uani 1 1 d . U . . .
F18 F 0.69811(14) 0.15034(14) 0.59215(9) 0.0642(5) Uani 1 1 d . U . . .
F19 F 0.87502(12) 0.18926(11) 0.62352(7) 0.0411(3) Uani 1 1 d . U . . .
F20 F 0.68780(18) 0.38702(14) 0.90424(8) 0.0609(5) Uani 1 1 d . U . . .
F21 F 0.86237(17) 0.3696(2) 0.90648(10) 0.0887(8) Uani 1 1 d . U . . .
F22 F 0.7415(2) 0.23257(13) 0.85872(9) 0.0680(5) Uani 1 1 d . U . . .
F23 F 0.6386(4) 0.9158(4) 0.5988(3) 0.107(2) Uani 0.5 1 d D U P D 1
F23A F 0.4898(4) 0.8417(5) 0.5044(3) 0.098(2) Uani 0.5 1 d D U P D 2
F24 F 0.5638(6) 0.8220(3) 0.4978(2) 0.0938(18) Uani 0.5 1 d D U P D 1
F24A F 0.5506(7) 0.9356(3) 0.6073(3) 0.0967(18) Uani 0.5 1 d D U P D 2
F25 F 0.4664(3) 0.9057(3) 0.5645(3) 0.0612(10) Uani 0.5 1 d D U P D 1
F25A F 0.6584(3) 0.8504(3) 0.5473(3) 0.0587(9) Uani 0.5 1 d D U P D 2
F26 F 0.35249(14) 0.39907(13) 0.53657(11) 0.0682(5) Uani 1 1 d . U . . .
F27 F 0.25746(14) 0.51299(17) 0.59172(10) 0.0713(6) Uani 1 1 d . U . . .
F28 F 0.27274(19) 0.51418(19) 0.49047(11) 0.0916(8) Uani 1 1 d . U . . .
F29 F 0.66306(19) 1.04228(12) 0.88734(9) 0.0636(5) Uani 1 1 d . U . . .
F30 F 0.78564(14) 0.99252(14) 0.95763(11) 0.0712(6) Uani 1 1 d . U . . .
F31 F 0.62222(14) 1.02884(11) 0.98209(7) 0.0475(4) Uani 1 1 d . U . . .
F32 F 0.33521(13) 0.60053(15) 0.85226(10) 0.0606(5) Uani 1 1 d . U . . .
F33 F 0.46291(15) 0.56163(13) 0.92557(10) 0.0586(4) Uani 1 1 d . U . . .
F34 F 0.37979(15) 0.71040(14) 0.95549(9) 0.0597(5) Uani 1 1 d . U . . .
C201 C 0.82341(16) 0.67741(15) 0.73571(10) 0.0218(4) Uani 1 1 d . . . . .
C202 C 0.86293(16) 0.67151(15) 0.67441(10) 0.0235(4) Uani 1 1 d . . . . .
H202 H 0.8125 0.6424 0.6310 0.028 Uiso 1 1 calc R . . . .
C203 C 0.97334(17) 0.70673(16) 0.67462(11) 0.0282(4) Uani 1 1 d D . . . .
C204 C 1.05071(17) 0.74921(18) 0.73670(12) 0.0315(4) Uani 1 1 d . . . . .
H204 H 1.1257 0.7747 0.7371 0.038 Uiso 1 1 calc R . . . .
C205 C 1.01412(17) 0.75287(17) 0.79787(11) 0.0296(4) Uani 1 1 d D . . . .
C206 C 0.90377(17) 0.71759(16) 0.79748(10) 0.0257(4) Uani 1 1 d . . . . .
H206 H 0.8820 0.7208 0.8405 0.031 Uiso 1 1 calc R . . . .
C207 C 1.00897(18) 0.6970(2) 0.60682(12) 0.0396(5) Uani 1 1 d D . . . .
C208 C 1.09336(19) 0.79839(19) 0.86644(13) 0.0422(5) Uani 1 1 d D . . . .
C209 C 0.71197(15) 0.50232(15) 0.73591(9) 0.0209(3) Uani 1 1 d . . . . .
C210 C 0.72902(15) 0.42180(15) 0.67634(10) 0.0226(4) Uani 1 1 d . . . . .
H210 H 0.7198 0.4387 0.6332 0.027 Uiso 1 1 calc R . . . .
C211 C 0.75905(16) 0.31808(16) 0.67880(10) 0.0240(4) Uani 1 1 d . . . . .
C212 C 0.77055(17) 0.28807(16) 0.74018(11) 0.0265(4) Uani 1 1 d . . . . .
H212 H 0.7905 0.2170 0.7416 0.032 Uiso 1 1 calc R . . . .
C213 C 0.75175(17) 0.36585(16) 0.79906(10) 0.0260(4) Uani 1 1 d . . . . .
C214 C 0.72502(16) 0.47048(16) 0.79708(10) 0.0233(4) Uani 1 1 d . . . . .
H214 H 0.7152 0.5224 0.8388 0.028 Uiso 1 1 calc R . . . .
C215 C 0.77702(17) 0.23432(17) 0.61456(11) 0.0286(4) Uani 1 1 d . . . . .
C216 C 0.7623(2) 0.33886(18) 0.86716(12) 0.0354(5) Uani 1 1 d . . . . .
C217 C 0.60611(15) 0.64029(15) 0.66716(9) 0.0210(4) Uani 1 1 d . . . . .
C218 C 0.61544(16) 0.73243(15) 0.64291(10) 0.0228(4) Uani 1 1 d . . . . .
H218 H 0.6765 0.7866 0.6652 0.027 Uiso 1 1 calc R . . . .
C219 C 0.53857(16) 0.74714(16) 0.58753(10) 0.0253(4) Uani 1 1 d D . . . .
C220 C 0.44552(16) 0.67192(17) 0.55497(10) 0.0262(4) Uani 1 1 d . . . . .
H220 H 0.3927 0.6817 0.5171 0.031 Uiso 1 1 calc R . . . .
C221 C 0.43246(16) 0.58235(16) 0.57964(10) 0.0246(4) Uani 1 1 d . . . . .
C222 C 0.51176(16) 0.56608(15) 0.63408(10) 0.0230(4) Uani 1 1 d . . . . .
H222 H 0.5012 0.5028 0.6490 0.028 Uiso 1 1 calc R . . . .
C223 C 0.55598(17) 0.84534(18) 0.56228(11) 0.0351(5) Uani 1 1 d D . . . .
C224 C 0.32957(17) 0.50303(18) 0.54906(11) 0.0308(4) Uani 1 1 d . . . . .
C225 C 0.64339(16) 0.69772(15) 0.80238(9) 0.0215(4) Uani 1 1 d . . . . .
C226 C 0.67828(16) 0.80686(15) 0.83882(9) 0.0226(4) Uani 1 1 d . . . . .
H226 H 0.7353 0.8437 0.8247 0.027 Uiso 1 1 calc R . . . .
C227 C 0.63244(16) 0.86383(15) 0.89531(10) 0.0237(4) Uani 1 1 d . . . . .
C228 C 0.54941(17) 0.81362(16) 0.91828(10) 0.0251(4) Uani 1 1 d . . . . .
H228 H 0.5202 0.8516 0.9579 0.030 Uiso 1 1 calc R . . . .
C229 C 0.51057(16) 0.70590(17) 0.88137(11) 0.0267(4) Uani 1 1 d . . . . .
C230 C 0.55534(16) 0.64987(16) 0.82426(10) 0.0246(4) Uani 1 1 d . . . . .
H230 H 0.5255 0.5770 0.7993 0.030 Uiso 1 1 calc R . . . .
C231 C 0.6759(2) 0.98048(18) 0.93126(11) 0.0331(5) Uani 1 1 d . . . . .
C232 C 0.4228(2) 0.6462(2) 0.90452(14) 0.0405(5) Uani 1 1 d . . . . .
B200 B 0.69524(18) 0.62926(17) 0.73521(10) 0.0209(4) Uani 1 1 d . . . . .
N20 N 0.20820(14) 0.12446(14) 0.66442(8) 0.0242(3) Uani 1 1 d . . . . .
N28 N 0.33208(15) -0.02495(15) 0.79832(9) 0.0292(4) Uani 1 1 d . . . . .
N31 N 0.12229(15) 0.27882(15) 0.66150(9) 0.0291(4) Uani 1 1 d . . . . .
N26 N 0.28393(14) -0.02074(14) 0.69267(9) 0.0265(3) Uani 1 1 d . . . . .
N33 N 0.08392(15) 0.39412(14) 0.75216(11) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.0708(2) 0.3621(2) 0.63868(14) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.0557 0.3672 0.5924 0.046 Uiso 1 1 calc R . . . .
C32 C 0.13166(16) 0.29973(16) 0.73315(11) 0.0264(4) Uani 1 1 d . . . . .
C24 C 0.1436(2) 0.1402(2) 0.55148(12) 0.0440(6) Uani 1 1 d . . . . .
H24 H 0.1095 0.1807 0.5217 0.053 Uiso 1 1 calc R . . . .
C12 C 0.02529(17) 0.11851(17) 0.82547(11) 0.0271(4) Uani 1 1 d . . . . .
C22 C 0.2291(2) -0.0230(2) 0.56809(12) 0.0405(5) Uani 1 1 d . . . . .
H22 H 0.2528 -0.0939 0.5497 0.049 Uiso 1 1 calc R . . . .
C14 C 0.0801(2) 0.2237(2) 0.95385(13) 0.0433(6) Uani 1 1 d . . . . .
H14 H 0.0134 0.1946 0.9634 0.052 Uiso 1 1 calc R . . . .
C27 C 0.28228(15) 0.03725(16) 0.76087(10) 0.0238(4) Uani 1 1 d . . . . .
C16 C 0.2536(2) 0.3383(2) 0.99320(12) 0.0430(6) Uani 1 1 d . . . . .
H16 H 0.3055 0.3885 1.0298 0.052 Uiso 1 1 calc R . . . .
C18 C 0.20105(18) 0.23338(17) 0.87124(10) 0.0268(4) Uani 1 1 d . . . . .
C37 C 0.0725(2) 0.44958(19) 0.82359(14) 0.0410(5) Uani 1 1 d . . . . .
H37A H 0.1245 0.5162 0.8419 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.0908 0.4004 0.8526 0.062 Uiso 1 1 calc GR . . . .
H37C H -0.0053 0.4693 0.8240 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.4896(2) 0.1705(2) 0.74610(16) 0.0479(6) Uani 1 1 d D . . . .
H1 H 0.5252 0.1090 0.7551 0.057 Uiso 0.443(5) 1 calc R . P A 2
C13 C 0.10180(18) 0.19225(17) 0.88643(11) 0.0293(4) Uani 1 1 d . . . . .
C2 C 0.4876(2) 0.1894(2) 0.68313(16) 0.0504(7) Uani 1 1 d . . . . .
H2 H 0.5207 0.1411 0.6487 0.060 Uiso 1 1 calc R . . . .
C15 C 0.1558(3) 0.2972(3) 1.00673(12) 0.0499(6) Uani 1 1 d . . . . .
H15 H 0.1403 0.3195 1.0525 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4369(2) 0.2798(2) 0.66994(14) 0.0483(6) Uani 1 1 d . . . . .
H3 H 0.4351 0.2941 0.6265 0.058 Uiso 1 1 calc R . . . .
C17 C 0.2768(2) 0.30660(19) 0.92614(11) 0.0344(5) Uani 1 1 d . . . . .
H17 H 0.3448 0.3350 0.9176 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3894(2) 0.3482(2) 0.72018(14) 0.0428(6) Uani 1 1 d D . . . .
H4 H 0.3557 0.4106 0.7112 0.051 Uiso 0.557(5) 1 calc R . P A 1
C21 C 0.24101(17) 0.02482(17) 0.63862(11) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.38934(19) 0.32862(19) 0.78395(13) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.3545 0.3761 0.8178 0.045 Uiso 1 1 calc R . . . .
C23 C 0.1806(3) 0.0379(2) 0.52513(12) 0.0488(6) Uani 1 1 d . . . . .
H23 H 0.1725 0.0083 0.4762 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4407(2) 0.2390(2) 0.79754(13) 0.0407(5) Uani 1 1 d . . . . .
H6 H 0.4426 0.2245 0.8410 0.049 Uiso 1 1 calc R . . . .
C25 C 0.15832(18) 0.18110(18) 0.62302(11) 0.0296(4) Uani 1 1 d . . . . .
C7 C 0.06250(16) 0.10214(16) 0.76223(11) 0.0246(4) Uani 1 1 d . . . . .
C30 C 0.33559(19) -0.11798(18) 0.69021(13) 0.0349(5) Uani 1 1 d . . . . .
H30 H 0.3470 -0.1720 0.6497 0.042 Uiso 1 1 calc R . . . .
C8 C -0.00335(17) 0.03429(17) 0.70117(11) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.0225 0.0216 0.6584 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0468(2) 0.4332(2) 0.69513(15) 0.0411(5) Uani 1 1 d . . . . .
H34 H 0.0109 0.4989 0.6963 0.049 Uiso 1 1 calc R . . . .
C9 C -0.10730(18) -0.01501(18) 0.70277(13) 0.0351(5) Uani 1 1 d . . . . .
H9 H -0.1526 -0.0606 0.6610 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3543(2) 0.0081(2) 0.87425(12) 0.0395(5) Uani 1 1 d . . . . .
H36A H 0.3601 -0.0573 0.8907 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.2924 0.0490 0.8910 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.4255 0.0547 0.8921 0.059 Uiso 1 1 calc GR . . . .
C10 C -0.14465(19) 0.00212(19) 0.76482(14) 0.0388(5) Uani 1 1 d . . . . .
H10 H -0.2160 -0.0308 0.7656 0.047 Uiso 1 1 calc R . . . .
C11 C -0.07819(19) 0.0674(2) 0.82611(13) 0.0366(5) Uani 1 1 d . . . . .
H11 H -0.1034 0.0774 0.8689 0.044 Uiso 1 1 calc R . . . .
C29 C 0.3658(2) -0.12004(19) 0.75609(13) 0.0367(5) Uani 1 1 d . . . . .
H29 H 0.4034 -0.1760 0.7714 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N20 2.0433(16) . ?
Rh1 C32 2.042(2) . ?
Rh1 C27 2.0264(19) . ?
Rh1 C18 2.035(2) . ?
Rh1 C5 2.704(2) . ?
Rh1 C6 2.737(2) . ?
Rh1 C7 2.0181(19) . ?
F1A C4 1.234(4) . ?
F1 C1 1.256(4) . ?
F11 C207 1.334(4) . ?
F11A C207 1.326(5) . ?
F12 C207 1.335(4) . ?
F12A C207 1.321(5) . ?
F13 C207 1.276(4) . ?
F13A C207 1.276(5) . ?
F14 C208 1.371(4) . ?
F14A C208 1.360(5) . ?
F15 C208 1.307(4) . ?
F15A C208 1.344(5) . ?
F16 C208 1.302(5) . ?
F16A C208 1.284(5) . ?
F17 C215 1.340(3) . ?
F18 C215 1.331(3) . ?
F19 C215 1.334(2) . ?
F20 C216 1.330(3) . ?
F21 C216 1.306(3) . ?
F22 C216 1.326(3) . ?
F23 C223 1.290(4) . ?
F23A C223 1.291(4) . ?
F24 C223 1.285(4) . ?
F24A C223 1.267(4) . ?
F25 C223 1.343(3) . ?
F25A C223 1.328(3) . ?
F26 C224 1.323(3) . ?
F27 C224 1.319(3) . ?
F28 C224 1.314(3) . ?
F29 C231 1.340(3) . ?
F30 C231 1.325(3) . ?
F31 C231 1.333(2) . ?
F32 C232 1.345(3) . ?
F33 C232 1.338(3) . ?
F34 C232 1.327(3) . ?
C201 C202 1.398(3) . ?
C201 C206 1.402(3) . ?
C201 B200 1.643(3) . ?
C202 C203 1.391(3) . ?
C203 C204 1.391(3) . ?
C203 C207 1.493(3) . ?
C204 C205 1.384(3) . ?
C205 C206 1.390(3) . ?
C205 C208 1.499(3) . ?
C209 C210 1.406(3) . ?
C209 C214 1.400(3) . ?
C209 B200 1.638(3) . ?
C210 C211 1.391(3) . ?
C211 C212 1.392(3) . ?
C211 C215 1.495(3) . ?
C212 C213 1.386(3) . ?
C213 C214 1.389(3) . ?
C213 C216 1.506(3) . ?
C217 C218 1.403(3) . ?
C217 C222 1.397(3) . ?
C217 B200 1.640(3) . ?
C218 C219 1.388(3) . ?
C219 C220 1.392(3) . ?
C219 C223 1.501(3) . ?
C220 C221 1.384(3) . ?
C221 C222 1.397(3) . ?
C221 C224 1.500(3) . ?
C225 C226 1.393(3) . ?
C225 C230 1.407(3) . ?
C225 B200 1.642(3) . ?
C226 C227 1.393(3) . ?
C227 C228 1.388(3) . ?
C227 C231 1.493(3) . ?
C228 C229 1.389(3) . ?
C229 C230 1.392(3) . ?
C229 C232 1.500(3) . ?
N20 C21 1.332(3) . ?
N20 C25 1.333(3) . ?
N28 C27 1.331(3) . ?
N28 C36 1.459(3) . ?
N28 C29 1.395(3) . ?
N31 C35 1.391(3) . ?
N31 C32 1.393(3) . ?
N31 C25 1.400(3) . ?
N26 C27 1.385(3) . ?
N26 C21 1.410(3) . ?
N26 C30 1.394(3) . ?
N33 C32 1.336(3) . ?
N33 C37 1.463(3) . ?
N33 C34 1.396(3) . ?
C35 C34 1.334(4) . ?
C24 C23 1.383(4) . ?
C24 C25 1.382(3) . ?
C12 C13 1.473(3) . ?
C12 C7 1.403(3) . ?
C12 C11 1.394(3) . ?
C22 C21 1.376(3) . ?
C22 C23 1.390(4) . ?
C14 C13 1.394(3) . ?
C14 C15 1.382(4) . ?
C16 C15 1.378(4) . ?
C16 C17 1.395(3) . ?
C18 C13 1.410(3) . ?
C18 C17 1.401(3) . ?
C1 C2 1.367(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.369(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.385(4) . ?
C7 C8 1.392(3) . ?
C30 C29 1.336(4) . ?
C8 C9 1.395(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.387(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
N20 Rh1 C5 91.21(7) . . ?
N20 Rh1 C6 92.82(7) . . ?
C32 Rh1 N20 78.15(8) . . ?
C32 Rh1 C5 79.35(8) . . ?
C32 Rh1 C6 108.50(8) . . ?
C27 Rh1 N20 77.92(7) . . ?
C27 Rh1 C32 155.81(8) . . ?
C27 Rh1 C18 102.64(8) . . ?
C27 Rh1 C5 104.60(8) . . ?
C27 Rh1 C6 76.17(8) . . ?
C18 Rh1 N20 174.20(7) . . ?
C18 Rh1 C32 100.82(8) . . ?
C18 Rh1 C5 94.21(8) . . ?
C18 Rh1 C6 92.91(8) . . ?
C5 Rh1 C6 29.48(8) . . ?
C7 Rh1 N20 92.93(7) . . ?
C7 Rh1 C32 90.11(8) . . ?
C7 Rh1 C27 87.66(8) . . ?
C7 Rh1 C18 81.35(8) . . ?
C7 Rh1 C5 167.64(8) . . ?
C7 Rh1 C6 161.29(8) . . ?
C202 C201 C206 115.45(18) . . ?
C202 C201 B200 122.28(16) . . ?
C206 C201 B200 122.00(17) . . ?
C203 C202 C201 122.40(18) . . ?
C202 C203 C204 121.07(19) . . ?
C202 C203 C207 119.02(19) . . ?
C204 C203 C207 119.90(19) . . ?
C205 C204 C203 117.40(19) . . ?
C204 C205 C206 121.36(19) . . ?
C204 C205 C208 119.89(19) . . ?
C206 C205 C208 118.73(19) . . ?
C205 C206 C201 122.26(19) . . ?
F11 C207 F12 100.9(3) . . ?
F11 C207 C203 112.9(2) . . ?
F11A C207 C203 112.5(4) . . ?
F12 C207 C203 110.7(3) . . ?
F12A C207 F11A 102.5(5) . . ?
F12A C207 C203 111.1(3) . . ?
F13 C207 F11 107.5(4) . . ?
F13 C207 F12 107.3(4) . . ?
F13 C207 C203 116.3(3) . . ?
F13A C207 F11A 105.5(4) . . ?
F13A C207 F12A 108.8(4) . . ?
F13A C207 C203 115.5(4) . . ?
F14 C208 C205 108.9(3) . . ?
F14A C208 C205 110.5(3) . . ?
F15 C208 F14 104.2(3) . . ?
F15 C208 C205 113.5(3) . . ?
F15A C208 F14A 101.6(4) . . ?
F15A C208 C205 111.0(4) . . ?
F16 C208 F14 104.9(4) . . ?
F16 C208 F15 110.0(4) . . ?
F16 C208 C205 114.5(4) . . ?
F16A C208 F14A 107.4(4) . . ?
F16A C208 F15A 107.8(4) . . ?
F16A C208 C205 117.3(4) . . ?
C210 C209 B200 121.32(16) . . ?
C214 C209 C210 115.66(17) . . ?
C214 C209 B200 122.50(16) . . ?
C211 C210 C209 121.78(18) . . ?
C210 C211 C212 121.45(18) . . ?
C210 C211 C215 120.51(18) . . ?
C212 C211 C215 118.02(18) . . ?
C213 C212 C211 117.44(18) . . ?
C212 C213 C214 121.11(18) . . ?
C212 C213 C216 120.28(19) . . ?
C214 C213 C216 118.60(18) . . ?
C213 C214 C209 122.52(17) . . ?
F17 C215 C211 113.31(17) . . ?
F18 C215 F17 106.61(19) . . ?
F18 C215 F19 105.21(18) . . ?
F18 C215 C211 113.11(18) . . ?
F19 C215 F17 104.82(17) . . ?
F19 C215 C211 113.05(17) . . ?
F20 C216 C213 112.06(18) . . ?
F21 C216 F20 106.8(2) . . ?
F21 C216 F22 107.7(2) . . ?
F21 C216 C213 112.5(2) . . ?
F22 C216 F20 104.6(2) . . ?
F22 C216 C213 112.64(19) . . ?
C218 C217 B200 120.62(16) . . ?
C222 C217 C218 115.92(17) . . ?
C222 C217 B200 123.20(17) . . ?
C219 C218 C217 122.30(18) . . ?
C218 C219 C220 120.86(18) . . ?
C218 C219 C223 119.65(18) . . ?
C220 C219 C223 119.50(18) . . ?
C221 C220 C219 117.80(18) . . ?
C220 C221 C222 121.20(18) . . ?
C220 C221 C224 119.56(18) . . ?
C222 C221 C224 119.21(18) . . ?
C217 C222 C221 121.85(18) . . ?
F23 C223 F25 102.8(3) . . ?
F23 C223 C219 115.7(2) . . ?
F23A C223 F25A 103.2(3) . . ?
F23A C223 C219 114.0(2) . . ?
F24 C223 F23 108.8(4) . . ?
F24 C223 F25 102.3(3) . . ?
F24 C223 C219 114.3(3) . . ?
F24A C223 F23A 109.8(4) . . ?
F24A C223 F25A 105.5(3) . . ?
F24A C223 C219 113.2(2) . . ?
F25 C223 C219 111.5(2) . . ?
F25A C223 C219 110.3(2) . . ?
F26 C224 C221 113.33(18) . . ?
F27 C224 F26 103.8(2) . . ?
F27 C224 C221 112.23(17) . . ?
F28 C224 F26 106.8(2) . . ?
F28 C224 F27 106.4(2) . . ?
F28 C224 C221 113.54(19) . . ?
C226 C225 C230 115.76(17) . . ?
C226 C225 B200 123.14(17) . . ?
C230 C225 B200 121.01(16) . . ?
C225 C226 C227 122.26(18) . . ?
C226 C227 C231 118.27(18) . . ?
C228 C227 C226 121.15(18) . . ?
C228 C227 C231 120.58(18) . . ?
C227 C228 C229 117.66(18) . . ?
C228 C229 C230 120.96(18) . . ?
C228 C229 C232 120.24(19) . . ?
C230 C229 C232 118.74(19) . . ?
C229 C230 C225 122.10(18) . . ?
F29 C231 C227 111.67(18) . . ?
F30 C231 F29 104.7(2) . . ?
F30 C231 F31 107.91(19) . . ?
F30 C231 C227 113.24(19) . . ?
F31 C231 F29 105.38(19) . . ?
F31 C231 C227 113.30(18) . . ?
F32 C232 C229 112.0(2) . . ?
F33 C232 F32 104.3(2) . . ?
F33 C232 C229 112.24(19) . . ?
F34 C232 F32 106.6(2) . . ?
F34 C232 F33 108.0(2) . . ?
F34 C232 C229 113.2(2) . . ?
C209 B200 C201 103.14(14) . . ?
C209 B200 C217 113.88(15) . . ?
C209 B200 C225 111.47(15) . . ?
C217 B200 C201 110.84(15) . . ?
C217 B200 C225 104.75(14) . . ?
C225 B200 C201 113.03(15) . . ?
C21 N20 Rh1 119.09(14) . . ?
C21 N20 C25 121.53(18) . . ?
C25 N20 Rh1 118.75(14) . . ?
C27 N28 C36 123.06(18) . . ?
C27 N28 C29 111.49(18) . . ?
C29 N28 C36 125.32(19) . . ?
C35 N31 C32 110.95(19) . . ?
C35 N31 C25 129.50(19) . . ?
C32 N31 C25 119.48(17) . . ?
C27 N26 C21 119.32(17) . . ?
C27 N26 C30 110.43(17) . . ?
C30 N26 C21 130.18(18) . . ?
C32 N33 C37 124.33(19) . . ?
C32 N33 C34 111.3(2) . . ?
C34 N33 C37 124.42(19) . . ?
C34 C35 N31 105.9(2) . . ?
N31 C32 Rh1 111.98(14) . . ?
N33 C32 Rh1 144.16(17) . . ?
N33 C32 N31 103.83(18) . . ?
C25 C24 C23 117.2(2) . . ?
C7 C12 C13 114.89(18) . . ?
C11 C12 C13 125.7(2) . . ?
C11 C12 C7 119.4(2) . . ?
C21 C22 C23 116.5(2) . . ?
C15 C14 C13 120.0(2) . . ?
N28 C27 Rh1 142.82(15) . . ?
N28 C27 N26 104.32(17) . . ?
N26 C27 Rh1 112.82(13) . . ?
C15 C16 C17 120.4(2) . . ?
C13 C18 Rh1 114.57(15) . . ?
C17 C18 Rh1 127.66(16) . . ?
C17 C18 C13 117.71(19) . . ?
F1 C1 C2 117.5(3) . . ?
F1 C1 C6 120.7(3) . . ?
C2 C1 C6 121.9(3) . . ?
C14 C13 C12 124.9(2) . . ?
C14 C13 C18 120.9(2) . . ?
C18 C13 C12 114.19(18) . . ?
C1 C2 C3 119.4(2) . . ?
C16 C15 C14 120.1(2) . . ?
C4 C3 C2 119.4(3) . . ?
C16 C17 C18 120.8(2) . . ?
F1A C4 C3 120.7(3) . . ?
F1A C4 C5 117.7(3) . . ?
C3 C4 C5 121.7(3) . . ?
N20 C21 N26 110.64(17) . . ?
N20 C21 C22 121.7(2) . . ?
C22 C21 N26 127.6(2) . . ?
C4 C5 Rh1 108.60(15) . . ?
C6 C5 Rh1 76.56(13) . . ?
C6 C5 C4 119.1(2) . . ?
C24 C23 C22 122.1(2) . . ?
C1 C6 Rh1 108.91(16) . . ?
C5 C6 Rh1 73.96(13) . . ?
C5 C6 C1 118.6(3) . . ?
N20 C25 N31 111.38(18) . . ?
N20 C25 C24 120.9(2) . . ?
C24 C25 N31 127.7(2) . . ?
C12 C7 Rh1 115.00(15) . . ?
C8 C7 Rh1 125.20(15) . . ?
C8 C7 C12 119.80(18) . . ?
C29 C30 N26 106.32(19) . . ?
C7 C8 C9 120.0(2) . . ?
C35 C34 N33 108.0(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 120.1(2) . . ?
C10 C11 C12 120.5(2) . . ?
C30 C29 N28 107.43(19) . . ?

_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 20.925
_oxdiff_exptl_absorpt_empirical_full_min 0.667
