# 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_0480abc19s
_database_code_depnum_ccdc_archive 'CCDC 2025828'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [{Rh(PNP-14)}2COD][BArF4]2.C7H7 
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0480abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 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_0480abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )         5% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0480abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        16% Note  
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-07-23
_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         'C66 H118 N2 P4 Rh2, 2(C32 H12 B F24), C7 H8'
_chemical_formula_sum            'C137 H150 B2 F48 N2 P4 Rh2'
_chemical_formula_weight         3087.90
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3009(4)
_cell_length_b                   15.9126(3)
_cell_length_c                   16.7557(4)
_cell_angle_alpha                114.303(2)
_cell_angle_beta                 91.2650(19)
_cell_angle_gamma                97.9770(18)
_cell_volume                     3667.91(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4740
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1578
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -8 6 0.1506
-1 -1 -9 0.0057
0 1 9 0.0219
8 -4 -4 0.0388
2 10 -5 0.2295
-8 5 3 0.0836

_exptl_crystal_recrystallization_method 
'Crystals grown from toluene/Et2O/pentane at 293 K'
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.036
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
-5.3642 -7.6022 5.7767 -0.1055 0.1435 0.9840
-0.9857 -0.8047 -9.3375 -0.5372 -0.8434 0.0013
0.0351 1.3753 9.1686 0.4461 0.8950 -0.0013
8.4968 -3.5517 -3.7642 0.5429 -0.8169 -0.1949
2.1083 9.6913 -4.5858 -0.1201 0.1970 -0.9730
-7.8571 5.3592 2.7642 -0.5520 0.8338 -0.0012

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.068
_diffrn_reflns_theta_max         70.068
_diffrn_reflns_theta_min         6.402
_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    -92.00  -2.00   1.00    7.50    --  -41.82 125.00-180.00   90
  2  ω   -116.00 -17.00   1.00    7.50    --  -41.82 -37.00  30.00   99
  3  ω   -116.00 -17.00   1.00    7.50    --  -41.82 -37.00 120.00   99
  4  ω     23.00  98.00   1.00    7.50    --   41.82-125.00-180.00   75
  5  ω    -33.00  66.00   1.00    7.50    --   41.82 -37.00 -90.00   99
  6  ω     39.00 118.00   1.00    7.50    --   41.82-155.00  42.00   79
  7  ω     81.00 178.00   1.00   30.00    --  107.00  45.00-120.00   97
  8  ω     94.00 178.00   1.00   30.00    --  107.00 125.00  60.00   84
  9  ω     34.00 133.00   1.00   30.00    --  107.00 -45.00 -60.00   99
 10  ω     34.00 118.00   1.00   30.00    --  107.00-125.00 -30.00   84
 11  ω     34.00 118.00   1.00   30.00    --  107.00-125.00 -60.00   84
 12  ω     24.00 110.00   1.00   30.00    --  107.00 -94.00 -30.00   86
 13  ω     78.00 178.00   1.00   30.00    --  107.00  61.00-180.00  100
 14  ω     34.00 118.00   1.00   30.00    --  107.00-125.00 120.00   84
 15  ω     31.00 140.00   1.00   30.00    --  107.00 -77.00   0.00  109
 16  ω     94.00 178.00   1.00   30.00    --  107.00 125.00   0.00   84
 17  ω     81.00 178.00   1.00   30.00    --  107.00  45.00 150.00   97
 18  ω     81.00 178.00   1.00   30.00    --  107.00  45.00 -60.00   97
 19  ω     34.00 118.00   1.00   30.00    --  107.00-125.00 -90.00   84
 20  ω     34.00 118.00   1.00   30.00    --  107.00-125.00  30.00   84
 21  ω     81.00 178.00   1.00   30.00    --  107.00  45.00-180.00   97
 22  ω     34.00 118.00   1.00   30.00    --  107.00-125.00-180.00   84
 23  ω     35.00 136.00   1.00   30.00    --  107.00 -61.00 -30.00  101
 24  ω     34.00 118.00   1.00   30.00    --  107.00-125.00-120.00   84
 25  ω     34.00 118.00   1.00   30.00    --  107.00-125.00  60.00   84
 26  ω     94.00 178.00   1.00   30.00    --  107.00 125.00-150.00   84
 27  ω     81.00 178.00   1.00   30.00    --  107.00  45.00-150.00   97
 28  ω     35.00 136.00   1.00   30.00    --  107.00 -61.00  90.00  101
 29  ω   -114.00 -14.00   1.00    7.50    --  -41.82 -57.00   0.00  100
 30  ω   -118.00  -9.00   1.00    7.50    --  -41.82 -77.00 -60.00  109
 31  ω      1.00  83.00   1.00    7.50    --   41.82 -99.00  90.00   82
 32  ω      9.00 118.00   1.00    7.50    --   41.82  77.00 -60.00  109
 33  ω      9.00 118.00   1.00    7.50    --   41.82  77.00-150.00  109
;
_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      0.0828336000
_diffrn_orient_matrix_UB_12      -0.0070404000
_diffrn_orient_matrix_UB_13      0.0493948000
_diffrn_orient_matrix_UB_21      -0.0289270000
_diffrn_orient_matrix_UB_22      0.0680379000
_diffrn_orient_matrix_UB_23      0.0875190000
_diffrn_orient_matrix_UB_31      -0.0521385000
_diffrn_orient_matrix_UB_32      -0.0831311000
_diffrn_orient_matrix_UB_33      0.0125241000
_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                10941
_reflns_number_total             13931
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (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         1.264
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13931
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.120
_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)+(0.1057P)²+2.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1781
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C118-C117 \\sim C318-C117 \\sim C319-C318 \\sim C119-C118 \\sim C319-C120
\\sim C120-C119
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 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
3. Uiso/Uaniso restraints and constraints
C117 \\sim C118 \\sim C318 \\sim C119 \\sim C319 \\sim C120 \\sim C96 \\sim C90
\\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C91 \\sim F1 \\sim F2 \\sim F3
\\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim
F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13
\\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16 \\sim F17 \\sim
F18 \\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 0.014
Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq,
Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(F11) = Uanis(F11A)
Uanis(F12A) = Uanis(F12)
Uanis(F10) = Uanis(F10A)
Uanis(F7A) = Uanis(F7)
Uanis(F8) = Uanis(F8A)
Uanis(F9A) = Uanis(F9)
Uanis(F14A) = Uanis(F14)
Uanis(F15) = Uanis(F15A)
Uanis(F13A) = Uanis(F13)
4. Others
 Sof(H11U)=Sof(H11V)=Sof(H12C)=Sof(H12D)=Sof(C318)=Sof(H31A)=Sof(H31B)=
 Sof(C319)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(H11S)=Sof(H11T)=Sof(C118)=Sof(H11W)=Sof(H11X)=Sof(C119)=Sof(H11Y)=Sof(H)=
 Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Fixed Sof: C93(0.5) H93(0.5) C92(0.5) H92(0.5) C91(0.5) H91(0.5) C90(0.5)
 C95(0.5) H95(0.5) C94(0.5) H94(0.5) C96(0.5) H96A(0.5) H96B(0.5) H96C(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C107(H10A,H10B), C108(H10C,H10D), C117(H11S,H11T),
 C117(H11U,H11V), C118(H11W,H11X), C119(H11Y,H), C120(H12A,H12B), C120(H12C,
 H12D), C121(H12E,H12F), C122(H12G,H12H), C123(H12I,H12J), C124(H12K,H12L),
 C125(H12M,H12N), C126(H12O,H12P), C127(H12Q,H12R), C128(H12S,H12T), C129(H12U,
 H12V), C130(H13A,H13B), C318(H31A,H31B), C319(H31C,H31D)
5.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C202(H202), C204(H204), C206(H206),
 C210(H210), C212(H212), C214(H214), C218(H218), C220(H220), C222(H222),
 C226(H226), C228(H228), C230(H230), C93(H93), C92(H92), C91(H91), C95(H95),
 C94(H94)
5.d Fitted hexagon refined as free rotating group:
 C93(C92,C91,C90,C95,C94)
5.e Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C96(H96A,H96B,H96C)
;
_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 0.36477(2) 0.13840(2) 0.14885(2) 0.03169(11) Uani 1 1 d . . . . .
P2 P 0.43807(7) 0.26962(8) 0.26127(7) 0.0397(2) Uani 1 1 d . . . . .
P3 P 0.24178(7) 0.02264(7) 0.07321(7) 0.0338(2) Uani 1 1 d . . . . .
N101 N 0.2680(2) 0.2267(3) 0.1739(2) 0.0368(7) Uani 1 1 d . . . . .
C4 C 0.4635(3) 0.0441(3) 0.1167(3) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.5040 0.0569 0.1694 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4834(3) 0.1117(3) 0.0845(3) 0.0381(9) Uani 1 1 d . . . . .
H5 H 0.5359 0.1594 0.1183 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4748(3) 0.0958(3) -0.0107(3) 0.0384(9) Uani 1 1 d . . . . .
H6A H 0.4682 0.1551 -0.0144 0.046 Uiso 1 1 calc R . . . .
H6B H 0.4210 0.0497 -0.0410 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4427(3) -0.0592(3) 0.0575(3) 0.0379(9) Uani 1 1 d . . . . .
H7A H 0.3937 -0.0706 0.0129 0.046 Uiso 1 1 calc R . . . .
H7B H 0.4229 -0.0940 0.0929 0.046 Uiso 1 1 calc R . . . .
C102 C 0.2939(3) 0.3196(3) 0.2023(3) 0.0471(11) Uani 1 1 d . . . . .
C103 C 0.2332(4) 0.3769(4) 0.2048(4) 0.0592(13) Uani 1 1 d . . . . .
H103 H 0.2525 0.4419 0.2230 0.071 Uiso 1 1 calc R . . . .
C104 C 0.1452(4) 0.3405(4) 0.1813(4) 0.0651(15) Uani 1 1 d . . . . .
H104 H 0.1034 0.3793 0.1809 0.078 Uiso 1 1 calc R . . . .
C105 C 0.1186(4) 0.2473(4) 0.1583(3) 0.0553(13) Uani 1 1 d . . . . .
H105 H 0.0575 0.2213 0.1446 0.066 Uiso 1 1 calc R . . . .
C106 C 0.1806(3) 0.1910(3) 0.1551(3) 0.0418(10) Uani 1 1 d . . . . .
C107 C 0.3900(4) 0.3559(4) 0.2338(4) 0.0547(12) Uani 1 1 d . . . . .
H10A H 0.3960 0.4161 0.2864 0.066 Uiso 1 1 calc R . . . .
H10B H 0.4221 0.3667 0.1873 0.066 Uiso 1 1 calc R . . . .
C108 C 0.1571(3) 0.0898(3) 0.1356(3) 0.0422(10) Uani 1 1 d . . . . .
H10C H 0.0988 0.0645 0.1010 0.051 Uiso 1 1 calc R . . . .
H10D H 0.1522 0.0828 0.1914 0.051 Uiso 1 1 calc R . . . .
C109 C 0.4028(3) 0.2830(4) 0.3718(3) 0.0528(12) Uani 1 1 d . . . . .
C110 C 0.3014(4) 0.2709(5) 0.3705(3) 0.0604(14) Uani 1 1 d . . . . .
H11A H 0.2801 0.3190 0.3566 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.2838 0.2770 0.4283 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.2757 0.2089 0.3257 0.091 Uiso 1 1 calc GR . . . .
C111 C 0.4328(4) 0.2072(5) 0.3935(4) 0.0678(16) Uani 1 1 d . . . . .
H11D H 0.4115 0.1459 0.3454 0.102 Uiso 1 1 calc GR . . . .
H11E H 0.4086 0.2094 0.4479 0.102 Uiso 1 1 calc GR . . . .
H11F H 0.4976 0.2173 0.4013 0.102 Uiso 1 1 calc GR . . . .
C112 C 0.4403(5) 0.3817(5) 0.4431(4) 0.0775(19) Uani 1 1 d . . . . .
H11G H 0.5051 0.3894 0.4494 0.116 Uiso 1 1 calc GR . . . .
H11H H 0.4172 0.3892 0.4993 0.116 Uiso 1 1 calc GR . . . .
H11I H 0.4224 0.4290 0.4257 0.116 Uiso 1 1 calc GR . . . .
C113 C 0.1965(3) -0.0212(4) -0.0438(3) 0.0455(10) Uani 1 1 d . . . . .
C114 C 0.2040(5) 0.0629(5) -0.0668(4) 0.0709(18) Uani 1 1 d . . . . .
H11J H 0.1626 0.1040 -0.0344 0.106 Uiso 1 1 calc GR . . . .
H11K H 0.1894 0.0413 -0.1301 0.106 Uiso 1 1 calc GR . . . .
H11L H 0.2646 0.0974 -0.0506 0.106 Uiso 1 1 calc GR . . . .
C115 C 0.2513(3) -0.0902(3) -0.1041(3) 0.0462(10) Uani 1 1 d . . . . .
H11M H 0.3133 -0.0600 -0.0957 0.069 Uiso 1 1 calc GR . . . .
H11N H 0.2285 -0.1105 -0.1654 0.069 Uiso 1 1 calc GR . . . .
H11O H 0.2476 -0.1445 -0.0900 0.069 Uiso 1 1 calc GR . . . .
C116 C 0.1017(4) -0.0712(6) -0.0587(4) 0.078(2) Uani 1 1 d . . . . .
H11P H 0.0986 -0.1218 -0.0393 0.117 Uiso 1 1 calc GR . . . .
H11Q H 0.0818 -0.0973 -0.1214 0.117 Uiso 1 1 calc GR . . . .
H11R H 0.0635 -0.0269 -0.0250 0.117 Uiso 1 1 calc GR . . . .
C117 C 0.5563(4) 0.3203(5) 0.2757(4) 0.0612(13) Uani 1 1 d D U . . .
H11S H 0.5773 0.2967 0.2161 0.073 Uiso 0.548(9) 1 calc R . P A 1
H11T H 0.5582 0.3884 0.2949 0.073 Uiso 0.548(9) 1 calc R . P A 1
H11U H 0.5706 0.3388 0.2272 0.073 Uiso 0.452(9) 1 calc R . P A 2
H11V H 0.5686 0.3771 0.3317 0.073 Uiso 0.452(9) 1 calc R . P A 2
C118 C 0.6270(5) 0.3103(6) 0.3346(6) 0.0500(19) Uani 0.548(9) 1 d D U P A 1
H11W H 0.6085 0.3300 0.3951 0.060 Uiso 0.548(9) 1 calc R . P A 1
H11X H 0.6834 0.3505 0.3368 0.060 Uiso 0.548(9) 1 calc R . P A 1
C119 C 0.6398(6) 0.2076(6) 0.2973(6) 0.053(2) Uani 0.548(9) 1 d D U P A 1
H11Y H 0.6546 0.1869 0.2356 0.063 Uiso 0.548(9) 1 calc R . P A 1
H H 0.5843 0.1679 0.2983 0.063 Uiso 0.548(9) 1 calc R . P A 1
C120 C 0.7179(5) 0.1969(5) 0.3552(5) 0.0807(17) Uani 1 1 d D U . . .
H12A H 0.7765 0.2220 0.3430 0.097 Uiso 0.548(9) 1 calc R . P A 1
H12B H 0.7108 0.2291 0.4187 0.097 Uiso 0.548(9) 1 calc R . P A 1
H12C H 0.7632 0.2072 0.3174 0.097 Uiso 0.452(9) 1 calc R . P A 2
H12D H 0.7501 0.2200 0.4140 0.097 Uiso 0.452(9) 1 calc R . P A 2
C121 C 0.7075(4) 0.0938(6) 0.3258(4) 0.0707(17) Uani 1 1 d . . . . .
H12E H 0.7654 0.0779 0.3374 0.085 Uiso 1 1 calc R . . . .
H12F H 0.6923 0.0635 0.2614 0.085 Uiso 1 1 calc R . . . .
C122 C 0.6386(5) 0.0523(7) 0.3682(5) 0.086(2) Uani 1 1 d . . . . .
H12G H 0.6586 0.0737 0.4311 0.103 Uiso 1 1 calc R . . . .
H12H H 0.5826 0.0760 0.3653 0.103 Uiso 1 1 calc R . . . .
C123 C 0.6206(5) -0.0531(6) 0.3257(5) 0.084(2) Uani 1 1 d . . . . .
H12I H 0.6780 -0.0762 0.3201 0.101 Uiso 1 1 calc R . . . .
H12J H 0.5922 -0.0738 0.2656 0.101 Uiso 1 1 calc R . . . .
C124 C 0.5617(5) -0.0985(7) 0.3749(6) 0.090(2) Uani 1 1 d . . . . .
H12K H 0.5580 -0.1672 0.3444 0.108 Uiso 1 1 calc R . . . .
H12L H 0.5902 -0.0782 0.4349 0.108 Uiso 1 1 calc R . . . .
C125 C 0.4680(4) -0.0754(6) 0.3819(5) 0.082(2) Uani 1 1 d . . . . .
H12M H 0.4715 -0.0068 0.4124 0.098 Uiso 1 1 calc R . . . .
H12N H 0.4365 -0.1033 0.4184 0.098 Uiso 1 1 calc R . . . .
C126 C 0.4141(4) -0.1105(6) 0.2931(5) 0.0709(17) Uani 1 1 d . . . . .
H12O H 0.4342 -0.0695 0.2637 0.085 Uiso 1 1 calc R . . . .
H12P H 0.4245 -0.1744 0.2553 0.085 Uiso 1 1 calc R . . . .
C127 C 0.3150(4) -0.1118(5) 0.3039(5) 0.0708(18) Uani 1 1 d . . . . .
H12Q H 0.3052 -0.0493 0.3464 0.085 Uiso 1 1 calc R . . . .
H12R H 0.2937 -0.1575 0.3280 0.085 Uiso 1 1 calc R . . . .
C128 C 0.2614(4) -0.1379(5) 0.2158(5) 0.0668(17) Uani 1 1 d . . . . .
H12S H 0.1994 -0.1634 0.2188 0.080 Uiso 1 1 calc R . . . .
H12T H 0.2866 -0.1872 0.1683 0.080 Uiso 1 1 calc R . . . .
C129 C 0.2628(3) -0.0527(4) 0.1939(3) 0.0472(11) Uani 1 1 d . . . . .
H12U H 0.2279 -0.0086 0.2354 0.057 Uiso 1 1 calc R . . . .
H12V H 0.3246 -0.0202 0.2023 0.057 Uiso 1 1 calc R . . . .
C130 C 0.2253(3) -0.0790(4) 0.1004(3) 0.0455(10) Uani 1 1 d . . . . .
H13A H 0.1612 -0.1035 0.0940 0.055 Uiso 1 1 calc R . . . .
H13B H 0.2549 -0.1290 0.0588 0.055 Uiso 1 1 calc R . . . .
C318 C 0.6168(7) 0.2474(8) 0.2764(7) 0.057(2) Uani 0.452(9) 1 d D U P A 2
H31A H 0.5796 0.1852 0.2570 0.068 Uiso 0.452(9) 1 calc R . P A 2
H31B H 0.6616 0.2425 0.2336 0.068 Uiso 0.452(9) 1 calc R . P A 2
C319 C 0.6645(8) 0.2743(8) 0.3677(7) 0.059(2) Uani 0.452(9) 1 d D U P A 2
H31C H 0.7039 0.3354 0.3878 0.071 Uiso 0.452(9) 1 calc R . P A 2
H31D H 0.6211 0.2782 0.4115 0.071 Uiso 0.452(9) 1 calc R . P A 2
F1 F 1.2818(3) 0.2861(3) 0.5882(3) 0.0889(12) Uani 1 1 d . U . . .
F2 F 1.3129(4) 0.3278(5) 0.7236(4) 0.128(2) Uani 1 1 d . U . . .
F3 F 1.3608(3) 0.4149(4) 0.6616(4) 0.1159(18) Uani 1 1 d . U . . .
F4 F 1.0883(3) 0.6678(2) 0.8613(3) 0.0810(11) Uani 1 1 d . U . . .
F5 F 1.1483(4) 0.6865(2) 0.7568(3) 0.0926(14) Uani 1 1 d . U . . .
F6 F 1.2277(3) 0.6800(3) 0.8587(4) 0.1063(16) Uani 1 1 d . U . . .
F7 F 1.1049(4) 0.1737(5) 0.8320(4) 0.0841(15) Uani 0.668(5) 1 d D U P B 1
F7A F 1.0209(8) 0.2015(10) 0.9618(6) 0.0841(15) Uani 0.332(5) 1 d D U P B 2
F8 F 0.9944(4) 0.1242(4) 0.8761(5) 0.0901(16) Uani 0.668(5) 1 d D U P B 1
F8A F 1.1256(4) 0.2344(8) 0.8970(10) 0.0901(16) Uani 0.332(5) 1 d D U P B 2
F9 F 1.0817(6) 0.2420(5) 0.9638(4) 0.118(2) Uani 0.668(5) 1 d D U P B 1
F9A F 1.0273(10) 0.1174(5) 0.8292(7) 0.118(2) Uani 0.332(5) 1 d D U P B 2
F10 F 0.8863(5) 0.4806(5) 1.0551(3) 0.0982(18) Uani 0.733(8) 1 d D U P C 1
F10A F 0.7667(7) 0.4476(13) 0.9408(8) 0.0982(18) Uani 0.267(8) 1 d D U P C 2
F11 F 0.7670(4) 0.4117(6) 0.9767(6) 0.141(3) Uani 0.733(8) 1 d D U P C 1
F11A F 0.8858(11) 0.5366(5) 1.0009(13) 0.141(3) Uani 0.267(8) 1 d D U P C 2
F12 F 0.8425(6) 0.5256(4) 0.9629(4) 0.1043(18) Uani 0.733(8) 1 d D U P C 1
F12A F 0.8347(13) 0.4333(12) 1.0432(7) 0.1043(18) Uani 0.267(8) 1 d D U P C 2
F13 F 1.0857(3) 0.1766(3) 0.3506(2) 0.0699(12) Uani 0.841(5) 1 d D U P D 1
F13A F 0.9373(8) 0.1125(17) 0.2752(7) 0.0699(12) Uani 0.159(5) 1 d D U P D 2
F14 F 0.9603(4) 0.1918(4) 0.3113(3) 0.0946(15) Uani 0.841(5) 1 d D U P D 1
F14A F 1.0568(14) 0.0788(15) 0.3074(11) 0.0946(15) Uani 0.159(5) 1 d D U P D 2
F15 F 0.9932(4) 0.0571(4) 0.2737(3) 0.111(2) Uani 0.841(5) 1 d D U P D 1
F15A F 1.0425(16) 0.2197(9) 0.3481(9) 0.111(2) Uani 0.159(5) 1 d D U P D 2
F16 F 0.8703(3) -0.1076(2) 0.4445(3) 0.0928(14) Uani 1 1 d . U . . .
F17 F 0.8572(3) -0.0347(2) 0.5804(3) 0.0757(10) Uani 1 1 d . U . . .
F18 F 0.7575(2) -0.0403(3) 0.4881(3) 0.0784(11) Uani 1 1 d . U . . .
F19 F 0.8886(3) 0.4803(3) 0.4446(2) 0.0834(12) Uani 1 1 d . U . . .
F20 F 0.8902(3) 0.6020(3) 0.5622(3) 0.0951(15) Uani 1 1 d . U . . .
F21 F 0.7718(3) 0.5392(3) 0.4785(2) 0.0723(10) Uani 1 1 d . U . . .
F22 F 0.5662(2) 0.4032(3) 0.6212(4) 0.0895(13) Uani 1 1 d . U . . .
F23 F 0.6141(3) 0.3521(5) 0.7100(3) 0.1132(19) Uani 1 1 d . U . . .
F24 F 0.5889(3) 0.2658(3) 0.5767(4) 0.1008(15) Uani 1 1 d . U . . .
C201 C 1.0487(3) 0.3880(3) 0.6801(2) 0.0325(8) Uani 1 1 d . . . . .
C202 C 1.1264(3) 0.3491(3) 0.6594(3) 0.0350(8) Uani 1 1 d . . . . .
H202 H 1.1217 0.2837 0.6254 0.042 Uiso 1 1 calc R . . . .
C203 C 1.2101(3) 0.4030(3) 0.6869(3) 0.0418(10) Uani 1 1 d . . . . .
C204 C 1.2194(3) 0.4990(3) 0.7360(3) 0.0434(10) Uani 1 1 d . . . . .
H204 H 1.2765 0.5362 0.7547 0.052 Uiso 1 1 calc R . . . .
C205 C 1.1441(3) 0.5388(3) 0.7568(3) 0.0408(10) Uani 1 1 d . . . . .
C206 C 1.0603(3) 0.4848(3) 0.7293(3) 0.0356(8) Uani 1 1 d . . . . .
H206 H 1.0095 0.5145 0.7445 0.043 Uiso 1 1 calc R . . . .
C207 C 1.2902(4) 0.3572(4) 0.6664(4) 0.0586(13) Uani 1 1 d . . . . .
C208 C 1.1524(4) 0.6419(4) 0.8073(4) 0.0544(13) Uani 1 1 d . . . . .
C209 C 0.9381(3) 0.3181(3) 0.7560(3) 0.0339(8) Uani 1 1 d . . . . .
C210 C 0.9867(3) 0.2611(3) 0.7793(3) 0.0398(9) Uani 1 1 d . . . . .
H210 H 1.0187 0.2197 0.7366 0.048 Uiso 1 1 calc R . . . .
C211 C 0.9884(3) 0.2643(3) 0.8633(3) 0.0476(11) Uani 1 1 d D . . . .
C212 C 0.9434(4) 0.3247(4) 0.9279(3) 0.0574(14) Uani 1 1 d . . . . .
H212 H 0.9448 0.3266 0.9853 0.069 Uiso 1 1 calc R . . . .
C213 C 0.8966(3) 0.3818(4) 0.9067(3) 0.0528(12) Uani 1 1 d D . . . .
C214 C 0.8935(3) 0.3779(3) 0.8215(3) 0.0407(9) Uani 1 1 d . . . . .
H214 H 0.8601 0.4173 0.8082 0.049 Uiso 1 1 calc R . . . .
C215 C 1.0414(3) 0.2035(4) 0.8858(3) 0.0611(15) Uani 1 1 d D . . . .
C216 C 0.8471(4) 0.4497(4) 0.9744(3) 0.0745(18) Uani 1 1 d D . . . .
C217 C 0.9442(3) 0.2237(3) 0.5771(3) 0.0336(8) Uani 1 1 d . . . . .
C218 C 0.9753(3) 0.2198(3) 0.4978(3) 0.0370(9) Uani 1 1 d . . . . .
H218 H 1.0040 0.2758 0.4960 0.044 Uiso 1 1 calc R . . . .
C219 C 0.9659(3) 0.1376(3) 0.4219(3) 0.0442(10) Uani 1 1 d D . . . .
C220 C 0.9244(3) 0.0546(3) 0.4222(3) 0.0455(10) Uani 1 1 d . . . . .
H220 H 0.9180 -0.0023 0.3707 0.055 Uiso 1 1 calc R . . . .
C221 C 0.8922(3) 0.0566(3) 0.5002(3) 0.0434(10) Uani 1 1 d . . . . .
C222 C 0.9017(3) 0.1391(3) 0.5755(3) 0.0377(9) Uani 1 1 d . . . . .
H222 H 0.8788 0.1385 0.6275 0.045 Uiso 1 1 calc R . . . .
C223 C 1.0006(3) 0.1391(3) 0.3394(3) 0.0593(14) Uani 1 1 d D . . . .
C224 C 0.8442(3) -0.0320(3) 0.5016(4) 0.0547(13) Uani 1 1 d . . . . .
C225 C 0.8724(3) 0.3718(3) 0.6356(2) 0.0331(8) Uani 1 1 d . . . . .
C226 C 0.8892(3) 0.4302(3) 0.5916(3) 0.0346(8) Uani 1 1 d . . . . .
H226 H 0.9484 0.4487 0.5823 0.041 Uiso 1 1 calc R . . . .
C227 C 0.8196(3) 0.4617(3) 0.5611(3) 0.0385(9) Uani 1 1 d . . . . .
C228 C 0.7328(3) 0.4376(3) 0.5741(3) 0.0392(9) Uani 1 1 d . . . . .
H228 H 0.6863 0.4599 0.5539 0.047 Uiso 1 1 calc R . . . .
C229 C 0.7151(3) 0.3802(3) 0.6172(3) 0.0371(9) Uani 1 1 d . . . . .
C230 C 0.7833(3) 0.3480(3) 0.6469(3) 0.0355(8) Uani 1 1 d . . . . .
H230 H 0.7690 0.3083 0.6759 0.043 Uiso 1 1 calc R . . . .
C231 C 0.8430(4) 0.5217(4) 0.5123(3) 0.0481(11) Uani 1 1 d . . . . .
C232 C 0.6215(3) 0.3518(4) 0.6318(3) 0.0487(11) Uani 1 1 d . . . . .
B200 B 0.9505(3) 0.3248(3) 0.6612(3) 0.0316(9) Uani 1 1 d . . . . .
C93 C 0.5739(6) 0.4322(8) 0.0819(7) 0.086(3) Uani 0.5 1 d . U P . .
H93 H 0.6315 0.4543 0.1118 0.104 Uiso 0.5 1 calc R . P . .
C92 C 0.5582(7) 0.3497(7) 0.0056(8) 0.102(4) Uani 0.5 1 d G U P . .
H92 H 0.6050 0.3155 -0.0166 0.123 Uiso 0.5 1 calc R . P . .
C91 C 0.4739(9) 0.3174(6) -0.0383(6) 0.103(4) Uani 0.5 1 d G U P . .
H91 H 0.4631 0.2610 -0.0905 0.124 Uiso 0.5 1 calc R . P . .
C90 C 0.4053(6) 0.3674(8) -0.0059(7) 0.092(3) Uani 0.5 1 d G U P . .
C95 C 0.4210(7) 0.4499(8) 0.0704(7) 0.095(3) Uani 0.5 1 d G U P . .
H95 H 0.3741 0.4841 0.0926 0.114 Uiso 0.5 1 calc R . P . .
C94 C 0.5053(8) 0.4823(6) 0.1143(6) 0.089(3) Uani 0.5 1 d G U P . .
H94 H 0.5161 0.5386 0.1664 0.107 Uiso 0.5 1 calc R . P . .
C96 C 0.3283(15) 0.3168(14) -0.0580(15) 0.118(5) Uani 0.5 1 d . U P . .
H96A H 0.3431 0.2663 -0.1112 0.176 Uiso 0.5 1 calc GR . P . .
H96B H 0.2975 0.3581 -0.0745 0.176 Uiso 0.5 1 calc GR . P . .
H96C H 0.2899 0.2902 -0.0254 0.176 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2770(12) . ?
Rh1 P3 2.3562(11) . ?
Rh1 N101 2.113(4) . ?
Rh1 C4 2.196(4) . ?
Rh1 C5 2.136(4) . ?
P2 C107 1.851(5) . ?
P2 C109 1.877(5) . ?
P2 C117 1.843(5) . ?
P3 C108 1.855(5) . ?
P3 C113 1.868(4) . ?
P3 C130 1.840(5) . ?
N101 C102 1.348(6) . ?
N101 C106 1.354(6) . ?
C4 C5 1.391(6) . ?
C4 C7 1.512(6) . ?
C5 C6 1.508(6) . ?
C6 C7 1.556(6) 2_655 ?
C7 C6 1.556(6) 2_655 ?
C102 C103 1.379(7) . ?
C102 C107 1.501(7) . ?
C103 C104 1.370(9) . ?
C104 C105 1.367(9) . ?
C105 C106 1.381(7) . ?
C106 C108 1.492(7) . ?
C109 C110 1.534(7) . ?
C109 C111 1.518(8) . ?
C109 C112 1.548(9) . ?
C113 C114 1.529(8) . ?
C113 C115 1.520(7) . ?
C113 C116 1.516(8) . ?
C117 C118 1.517(7) . ?
C117 C318 1.584(8) . ?
C118 C119 1.535(8) . ?
C119 C120 1.594(7) . ?
C120 C121 1.490(10) . ?
C120 C319 1.519(8) . ?
C121 C122 1.509(9) . ?
C122 C123 1.508(12) . ?
C123 C124 1.536(10) . ?
C124 C125 1.523(10) . ?
C125 C126 1.530(9) . ?
C126 C127 1.529(8) . ?
C127 C128 1.540(8) . ?
C128 C129 1.541(7) . ?
C129 C130 1.521(7) . ?
C318 C319 1.543(8) . ?
F1 C207 1.321(7) . ?
F2 C207 1.287(7) . ?
F3 C207 1.344(7) . ?
F4 C208 1.339(7) . ?
F5 C208 1.315(6) . ?
F6 C208 1.330(7) . ?
F7 C215 1.342(6) . ?
F7A C215 1.330(6) . ?
F8 C215 1.308(6) . ?
F8A C215 1.295(6) . ?
F9 C215 1.290(6) . ?
F9A C215 1.289(7) . ?
F10 C216 1.329(6) . ?
F10A C216 1.332(7) . ?
F11 C216 1.298(6) . ?
F11A C216 1.309(7) . ?
F12 C216 1.309(6) . ?
F12A C216 1.295(7) . ?
F13 C223 1.330(5) . ?
F13A C223 1.320(7) . ?
F14 C223 1.327(5) . ?
F14A C223 1.332(7) . ?
F15 C223 1.303(5) . ?
F15A C223 1.301(7) . ?
F16 C224 1.313(7) . ?
F17 C224 1.350(7) . ?
F18 C224 1.320(6) . ?
F19 C231 1.324(6) . ?
F20 C231 1.300(7) . ?
F21 C231 1.330(6) . ?
F22 C232 1.312(6) . ?
F23 C232 1.315(6) . ?
F24 C232 1.313(7) . ?
C201 C202 1.401(6) . ?
C201 C206 1.398(6) . ?
C201 B200 1.633(6) . ?
C202 C203 1.391(6) . ?
C203 C204 1.389(7) . ?
C203 C207 1.487(7) . ?
C204 C205 1.375(7) . ?
C205 C206 1.392(6) . ?
C205 C208 1.489(7) . ?
C209 C210 1.413(6) . ?
C209 C214 1.389(6) . ?
C209 B200 1.647(5) . ?
C210 C211 1.387(6) . ?
C211 C212 1.389(8) . ?
C211 C215 1.497(7) . ?
C212 C213 1.378(8) . ?
C213 C214 1.403(6) . ?
C213 C216 1.511(9) . ?
C217 C218 1.401(6) . ?
C217 C222 1.400(6) . ?
C217 B200 1.634(6) . ?
C218 C219 1.385(6) . ?
C219 C220 1.386(7) . ?
C219 C223 1.501(7) . ?
C220 C221 1.396(7) . ?
C221 C222 1.383(7) . ?
C221 C224 1.507(7) . ?
C225 C226 1.407(5) . ?
C225 C230 1.401(6) . ?
C225 B200 1.632(6) . ?
C226 C227 1.407(6) . ?
C227 C228 1.377(7) . ?
C227 C231 1.508(6) . ?
C228 C229 1.384(6) . ?
C229 C230 1.391(6) . ?
C229 C232 1.498(6) . ?
C93 C92 1.3900 . ?
C93 C94 1.3900 . ?
C92 C91 1.3900 . ?
C91 C90 1.3900 . ?
C90 C95 1.3900 . ?
C90 C96 1.38(2) . ?
C95 C94 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 155.58(4) . . ?
N101 Rh1 P2 79.50(10) . . ?
N101 Rh1 P3 82.14(10) . . ?
N101 Rh1 C4 177.52(14) . . ?
N101 Rh1 C5 141.58(15) . . ?
C4 Rh1 P2 102.50(12) . . ?
C4 Rh1 P3 96.34(11) . . ?
C5 Rh1 P2 91.60(12) . . ?
C5 Rh1 P3 112.75(12) . . ?
C5 Rh1 C4 37.42(16) . . ?
C107 P2 Rh1 97.46(17) . . ?
C107 P2 C109 107.1(3) . . ?
C109 P2 Rh1 113.03(19) . . ?
C117 P2 Rh1 128.4(2) . . ?
C117 P2 C107 99.4(3) . . ?
C117 P2 C109 107.8(2) . . ?
C108 P3 Rh1 95.90(15) . . ?
C108 P3 C113 103.3(2) . . ?
C113 P3 Rh1 128.88(16) . . ?
C130 P3 Rh1 116.04(16) . . ?
C130 P3 C108 101.2(2) . . ?
C130 P3 C113 106.0(2) . . ?
C102 N101 Rh1 119.4(3) . . ?
C102 N101 C106 119.4(4) . . ?
C106 N101 Rh1 121.0(3) . . ?
C5 C4 Rh1 68.9(2) . . ?
C5 C4 C7 122.7(4) . . ?
C7 C4 Rh1 123.9(3) . . ?
C4 C5 Rh1 73.6(2) . . ?
C4 C5 C6 126.1(4) . . ?
C6 C5 Rh1 114.0(3) . . ?
C5 C6 C7 111.1(4) . 2_655 ?
C4 C7 C6 111.1(3) . 2_655 ?
N101 C102 C103 120.5(5) . . ?
N101 C102 C107 116.4(4) . . ?
C103 C102 C107 123.0(5) . . ?
C104 C103 C102 120.3(5) . . ?
C105 C104 C103 118.8(5) . . ?
C104 C105 C106 119.9(5) . . ?
N101 C106 C105 120.8(5) . . ?
N101 C106 C108 115.7(4) . . ?
C105 C106 C108 123.4(4) . . ?
C102 C107 P2 109.3(3) . . ?
C106 C108 P3 111.1(3) . . ?
C110 C109 P2 110.3(3) . . ?
C110 C109 C112 107.5(5) . . ?
C111 C109 P2 109.2(4) . . ?
C111 C109 C110 107.6(5) . . ?
C111 C109 C112 111.5(5) . . ?
C112 C109 P2 110.7(4) . . ?
C114 C113 P3 107.3(4) . . ?
C115 C113 P3 110.3(3) . . ?
C115 C113 C114 108.3(4) . . ?
C116 C113 P3 111.8(3) . . ?
C116 C113 C114 111.6(5) . . ?
C116 C113 C115 107.4(5) . . ?
C118 C117 P2 125.6(5) . . ?
C318 C117 P2 110.7(5) . . ?
C117 C118 C119 108.5(6) . . ?
C118 C119 C120 109.2(6) . . ?
C121 C120 C119 102.6(6) . . ?
C121 C120 C319 141.5(8) . . ?
C120 C121 C122 116.0(6) . . ?
C123 C122 C121 113.4(6) . . ?
C122 C123 C124 115.1(7) . . ?
C125 C124 C123 114.4(6) . . ?
C124 C125 C126 113.8(7) . . ?
C127 C126 C125 111.5(6) . . ?
C126 C127 C128 111.6(5) . . ?
C127 C128 C129 111.5(5) . . ?
C130 C129 C128 112.9(5) . . ?
C129 C130 P3 111.0(3) . . ?
C319 C318 C117 113.0(8) . . ?
C120 C319 C318 105.2(7) . . ?
C202 C201 B200 122.9(4) . . ?
C206 C201 C202 116.0(4) . . ?
C206 C201 B200 120.5(4) . . ?
C203 C202 C201 122.2(4) . . ?
C202 C203 C207 119.7(4) . . ?
C204 C203 C202 120.5(4) . . ?
C204 C203 C207 119.8(4) . . ?
C205 C204 C203 118.4(4) . . ?
C204 C205 C206 121.1(4) . . ?
C204 C205 C208 119.4(4) . . ?
C206 C205 C208 119.5(5) . . ?
C205 C206 C201 121.8(4) . . ?
F1 C207 F3 102.9(5) . . ?
F1 C207 C203 113.4(5) . . ?
F2 C207 F1 107.7(6) . . ?
F2 C207 F3 106.9(6) . . ?
F2 C207 C203 113.1(5) . . ?
F3 C207 C203 112.1(5) . . ?
F4 C208 C205 113.5(4) . . ?
F5 C208 F4 104.8(5) . . ?
F5 C208 F6 106.5(5) . . ?
F5 C208 C205 113.1(4) . . ?
F6 C208 F4 105.0(5) . . ?
F6 C208 C205 113.2(5) . . ?
C210 C209 B200 119.6(4) . . ?
C214 C209 C210 116.7(4) . . ?
C214 C209 B200 122.8(4) . . ?
C211 C210 C209 121.3(5) . . ?
C210 C211 C212 121.1(5) . . ?
C210 C211 C215 119.7(4) . . ?
C212 C211 C215 119.2(4) . . ?
C213 C212 C211 118.5(4) . . ?
C212 C213 C214 120.6(5) . . ?
C212 C213 C216 120.9(4) . . ?
C214 C213 C216 118.4(4) . . ?
C209 C214 C213 121.8(4) . . ?
F7 C215 C211 113.9(4) . . ?
F7A C215 C211 110.9(5) . . ?
F8 C215 F7 101.2(5) . . ?
F8 C215 C211 112.9(4) . . ?
F8A C215 F7A 105.0(6) . . ?
F8A C215 C211 112.4(5) . . ?
F9 C215 F7 104.9(5) . . ?
F9 C215 F8 107.9(5) . . ?
F9 C215 C211 114.8(5) . . ?
F9A C215 F7A 105.3(6) . . ?
F9A C215 F8A 109.1(6) . . ?
F9A C215 C211 113.5(5) . . ?
F10 C216 C213 111.9(5) . . ?
F10A C216 C213 111.1(5) . . ?
F11 C216 F10 106.2(5) . . ?
F11 C216 F12 108.0(6) . . ?
F11 C216 C213 112.0(5) . . ?
F11A C216 F10A 104.6(7) . . ?
F11A C216 C213 112.4(6) . . ?
F12 C216 F10 104.4(5) . . ?
F12 C216 C213 113.8(4) . . ?
F12A C216 F10A 105.7(7) . . ?
F12A C216 F11A 108.1(7) . . ?
F12A C216 C213 114.2(6) . . ?
C218 C217 B200 119.5(3) . . ?
C222 C217 C218 116.1(4) . . ?
C222 C217 B200 124.2(4) . . ?
C219 C218 C217 122.7(4) . . ?
C218 C219 C220 120.2(4) . . ?
C218 C219 C223 119.6(4) . . ?
C220 C219 C223 120.2(4) . . ?
C219 C220 C221 118.3(4) . . ?
C220 C221 C224 119.4(5) . . ?
C222 C221 C220 121.0(4) . . ?
C222 C221 C224 119.5(5) . . ?
C221 C222 C217 121.7(4) . . ?
F13 C223 C219 112.8(4) . . ?
F13A C223 F14A 104.5(6) . . ?
F13A C223 C219 112.2(6) . . ?
F14 C223 F13 103.9(4) . . ?
F14 C223 C219 112.2(4) . . ?
F14A C223 C219 111.5(6) . . ?
F15 C223 F13 106.3(4) . . ?
F15 C223 F14 106.7(4) . . ?
F15 C223 C219 114.3(4) . . ?
F15A C223 F13A 106.9(7) . . ?
F15A C223 F14A 106.1(6) . . ?
F15A C223 C219 114.9(6) . . ?
F16 C224 F17 105.3(5) . . ?
F16 C224 F18 108.8(5) . . ?
F16 C224 C221 113.1(5) . . ?
F17 C224 C221 112.2(4) . . ?
F18 C224 F17 104.8(5) . . ?
F18 C224 C221 112.1(4) . . ?
C226 C225 B200 121.7(4) . . ?
C230 C225 C226 116.0(4) . . ?
C230 C225 B200 121.9(3) . . ?
C225 C226 C227 121.0(4) . . ?
C226 C227 C231 117.6(4) . . ?
C228 C227 C226 121.5(4) . . ?
C228 C227 C231 120.9(4) . . ?
C227 C228 C229 118.2(4) . . ?
C228 C229 C230 120.7(4) . . ?
C228 C229 C232 119.8(4) . . ?
C230 C229 C232 119.4(4) . . ?
C229 C230 C225 122.5(4) . . ?
F19 C231 F21 105.5(4) . . ?
F19 C231 C227 111.6(4) . . ?
F20 C231 F19 107.4(5) . . ?
F20 C231 F21 107.2(4) . . ?
F20 C231 C227 112.3(4) . . ?
F21 C231 C227 112.5(4) . . ?
F22 C232 F23 108.1(5) . . ?
F22 C232 F24 105.0(5) . . ?
F22 C232 C229 113.7(4) . . ?
F23 C232 C229 112.7(4) . . ?
F24 C232 F23 104.4(5) . . ?
F24 C232 C229 112.2(4) . . ?
C201 B200 C209 101.5(3) . . ?
C201 B200 C217 112.5(3) . . ?
C217 B200 C209 114.2(3) . . ?
C225 B200 C201 113.6(3) . . ?
C225 B200 C209 111.9(3) . . ?
C225 B200 C217 103.6(3) . . ?
C92 C93 C94 120.0 . . ?
C91 C92 C93 120.0 . . ?
C90 C91 C92 120.0 . . ?
C91 C90 C95 120.0 . . ?
C96 C90 C91 108.0(14) . . ?
C96 C90 C95 131.9(14) . . ?
C90 C95 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?

_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 25.683
_oxdiff_exptl_absorpt_empirical_full_min 0.481
####################################################################### 
# 
# 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_0557abc19s
_database_code_depnum_ccdc_archive 'CCDC 2025831'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNP-14)(tBuCCCHCHtBu)][BArF4] (Z' = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0557abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         34 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_PLAT090_0557abc19s          
; 
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.71 Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT301_0557abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        67% Note
PROBLEM: Main Residue  Disorder ..............(Resd  2  )        26% Note
PROBLEM: Main Residue  Disorder ..............(Resd  3  )        11% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0557abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  4  )         7% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-07-24
_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         'C41 H73 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C73 H85 B F24 N P2 Rh'
_chemical_formula_weight         1608.07
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.53479(12)
_cell_length_b                   20.42808(12)
_cell_length_c                   40.2348(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15234.12(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      3.0290
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 13 -5 0.0921
0 -13 4 0.1175
12 0 7 0.0676
1 1 26 0.0246
-1 1 -26 0.0129
-12 0 0 0.0551

_exptl_crystal_recrystallization_method 'Crystals grown from Et2O-TMS at 243 K'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.055
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
0.0936 13.0181 -4.9592 0.5369 0.8434 0.0188
0.1862 -13.1343 3.5617 -0.5349 -0.8413 -0.0778
11.6378 0.4876 6.5584 0.8346 -0.5330 -0.1390
0.8070 0.7126 26.0156 0.2928 -0.3673 0.8828
-0.5286 1.1538 -25.9881 -0.1926 0.4669 -0.8631
-11.9898 -0.0004 -0.0073 -0.7837 0.4811 0.3836

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            132439
_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         6.376
_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    -87.00  -6.00   1.00    8.00    --  -41.82 125.00 -30.00   81
  2  ω    -87.00  -6.00   1.00    8.00    --  -41.82 125.00  60.00   81
  3  ω   -116.00 -17.00   1.00    8.00    --  -41.82 -37.00-180.00   99
  4  ω     34.00 133.00   1.00   32.00    --  107.00 -45.00-120.00   99
  5  ω     34.00 133.00   1.00   32.00    --  107.00 -45.00   0.00   99
  6  ω     34.00 112.00   1.00   32.00    --  107.00-125.00 -60.00   78
  7  ω     78.00 178.00   1.00   32.00    --  107.00  61.00-150.00  100
  8  ω    103.00 178.00   1.00   32.00    --  107.00  77.00   0.00   75
  9  ω     34.00 112.00   1.00   32.00    --  107.00-125.00   0.00   78
 10  ω    103.00 178.00   1.00   32.00    --  107.00  77.00 120.00   75
 11  ω   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00 -90.00  100
 12  ω   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00   0.00  100
 13  ω   -114.00 -14.00   1.00    8.00    --  -41.82 -57.00  90.00  100
 14  ω     34.00 112.00   1.00   32.00    --  107.00-125.00-150.00   78
 15  ω     81.00 178.00   1.00   32.00    --  107.00  45.00  90.00   97
 16  ω     78.00 103.00   1.00   32.00    --  107.00  61.00 150.00   25
 17  ω     78.00 178.00   1.00   32.00    --  107.00  61.00 -60.00  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      0.0653565000
_diffrn_orient_matrix_UB_12      0.0438308000
_diffrn_orient_matrix_UB_13      0.0080282000
_diffrn_orient_matrix_UB_21      -0.0401190000
_diffrn_orient_matrix_UB_22      0.0595524000
_diffrn_orient_matrix_UB_23      -0.0145053000
_diffrn_orient_matrix_UB_31      -0.0320173000
_diffrn_orient_matrix_UB_32      0.0148284000
_diffrn_orient_matrix_UB_33      0.0345205000
_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         0.859
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                26614
_reflns_number_total             28827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.434
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2317
_refine_ls_number_reflns         28827
_refine_ls_number_restraints     4105
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.133
_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)+(0.1103P)²+18.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(9)
 0.026(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C2A-C3A = C2B-C3B
 1.258 with sigma of 0.001
 C2A-C4A = C2B-C4B
 1.431 with sigma of 0.001
 C4A-C5A = C4B-C5B
 1.319 with sigma of 0.001
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C415-F407 \\sim C415-F408 \\sim C415-F409 \\sim C415-F507 \\sim C415-F508
\\sim C415-F509
 with sigma of 0.01
 F407-F408 \\sim F408-F409 \\sim F409-F407 \\sim F507-F508 \\sim F508-F509
\\sim F509-F507
 with sigma of 0.01
 C411-F407 \\sim C411-F408 \\sim C411-F409 \\sim C411-F507 \\sim C411-F508
\\sim C411-F509
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
 C424-F416 \\sim C424-F417 \\sim C424-F418 \\sim C424-F516 \\sim C424-F517
\\sim C424-F518
 with sigma of 0.01
 F416-F417 \\sim F417-F418 \\sim F418-F416 \\sim F516-F517 \\sim F517-F518
\\sim F518-F516
 with sigma of 0.01
 C421-F416 \\sim C421-F417 \\sim C421-F418 \\sim C421-F516 \\sim C421-F517
\\sim C421-F518
 with sigma of 0.01
 C607-F601 \\sim C607-F602 \\sim C607-F603 \\sim C607-F701 \\sim C607-F702
\\sim C607-F703
 with sigma of 0.01
 F601-F602 \\sim F602-F603 \\sim F603-F601 \\sim F701-F702 \\sim F702-F703
\\sim F703-F701
 with sigma of 0.01
 C603-F601 \\sim C603-F602 \\sim C603-F603 \\sim C603-F701 \\sim C603-F702
\\sim C603-F703
 with sigma of 0.01
 C632-F622 \\sim C632-F623 \\sim C632-F624 \\sim C632-F722 \\sim C632-F723
\\sim C632-F724
 with sigma of 0.01
 F622-F623 \\sim F623-F624 \\sim F624-F622 \\sim F722-F723 \\sim F723-F724
\\sim F724-F722
 with sigma of 0.01
 C629-F622 \\sim C629-F623 \\sim C629-F624 \\sim C629-F722 \\sim C629-F723
\\sim C629-F724
 with sigma of 0.01
 Rh1A-N201 \\sim Rh1B-N201
 with sigma of 0.01
 C202-C207 \\sim C202-C307 \\sim C206-C208 \\sim C206-C308
 with sigma of 0.01
 P2A-C207 \\sim P3B-C307 \\sim P3A-C208 \\sim P2B-C308
 with sigma of 0.01
 Rh1A-P2A \\sim Rh1B-P2B
 with sigma of 0.01
 Rh1A-P3A \\sim Rh1B-P3B
 with sigma of 0.01
 Rh1A-C3A \\sim Rh1B-C3B
 with sigma of 0.01
 Rh1A-C2A \\sim Rh1B-C2B
 with sigma of 0.01
 P2A-C209 \\sim P3A-C213 \\sim P3B-C309 \\sim P2B-C313
 with sigma of 0.01
 C209-C210 \\sim C209-C211 \\sim C209-C212 \\sim C309-C310 \\sim C309-C311
\\sim C309-C312 \\sim C213-
 C214 \\sim C213-C215 \\sim C213-C216 \\sim C313-C314 \\sim C313-C315 \\sim
C313-C316
 with sigma of 0.01
 C210-C211 \\sim C211-C212 \\sim C212-C210 \\sim C310-C311 \\sim C311-C312
\\sim C312-C310 \\sim C214-
 C215 \\sim C215-C216 \\sim C216-C214 \\sim C314-C315 \\sim C315-C316 \\sim
C316-C314
 with sigma of 0.01
 P2A-C210 \\sim P2A-C211 \\sim P2A-C212 \\sim P3B-C310 \\sim P3B-C311 \\sim
P3B-C312 \\sim P3A-C214 ~
 P3A-C215 \\sim P3A-C216 \\sim P2B-C314 \\sim P2B-C315 \\sim P2B-C316
 with sigma of 0.01
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.01
 C2A-C5A \\sim C2B-C5B
 with sigma of 0.01
 C5A-C10A \\sim C5B-C10B
 with sigma of 0.01
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.01
 C3A-C6A \\sim C3B-C6B
 with sigma of 0.01
 C10A-C11A \\sim C10A-C12A \\sim C10A-C13A \\sim C6A-C7A \\sim C6A-C8A \\sim
C6A-C9A \\sim C10B-C11B ~
 C10B-C12B \\sim C10B-C13B \\sim C6B-C7B \\sim C6B-C8B \\sim C6B-C9B \\sim
C10-C11 \\sim C10-C12 \\sim C10-
 C13 \\sim C10-C11C \\sim C10-C12C \\sim C10-C13C
 with sigma of 0.01
 C11A-C12A \\sim C12A-C13A \\sim C13A-C11A \\sim C7A-C8A \\sim C8A-C9A \\sim
C9A-C7A \\sim C11B-C12B ~
 C12B-C13B \\sim C13B-C11B \\sim C7B-C8B \\sim C8B-C9B \\sim C9B-C7B \\sim
C11-C12 \\sim C12-C13 \\sim C13-
 C11 \\sim C11C-C12C \\sim C12C-C13C \\sim C13C-C11C
 with sigma of 0.01
 C5A-C11A \\sim C5A-C12A \\sim C5A-C13A \\sim C3A-C7A \\sim C3A-C8A \\sim
C3A-C9A \\sim C5B-C11B \\sim C5B-
 C12B \\sim C5B-C13B \\sim C3B-C7B \\sim C3B-C8B \\sim C3B-C9B \\sim C5-C11
\\sim C5-C12 \\sim C5-C13 \\sim C5-
 C11C \\sim C5-C12C \\sim C5-C13C
 with sigma of 0.01
 P3B-C317 \\sim P2A-C217 \\sim P3A-C230 \\sim P2B-C330
 with sigma of 0.01
 C318-C317 \\sim C218-C217 \\sim C319-C318 \\sim C219-C218 \\sim C220-C219
\\sim C319-C220 \\sim C221-
 C220 \\sim C222-C221 \\sim C223-C222 \\sim C224-C223 \\sim C225-C224 \\sim
C226-C225 \\sim C227-C226 ~
 C228-C227 \\sim C229-C228 \\sim C329-C228 \\sim C230-C229 \\sim C330-C329
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Rh1 \\sim P3 \\sim P2 \\sim C2 \\sim N101 \\sim C3 \\sim C113 \\sim C5 \\sim C6
\\sim C10 \\sim C128 \\sim C109 \\sim C119 \\sim C125 \\sim C4 \\sim C129 \\sim
C106 \\sim C107 \\sim C123 \\sim C105 \\sim C122 \\sim C120 \\sim C108 \\sim
C127 \\sim C114 \\sim C115 \\sim C110 \\sim C104 \\sim C126 \\sim C112 \\sim
C121 \\sim C111 \\sim C117 \\sim C103 \\sim C7 \\sim C130 \\sim C102 \\sim C124
\\sim C118 \\sim C11 \\sim C8 \\sim C9 \\sim C116 \\sim C13 \\sim C12 \\sim
C13C \\sim C11C \\sim C12C \\sim Rh1A \\sim N201 \\sim C2A \\sim C3A \\sim P3A
\\sim P2A \\sim C206 \\sim C202 \\sim Rh1B \\sim C4A \\sim C6A \\sim C208 \\sim
C230 \\sim C213 \\sim C207 \\sim C217 \\sim C209 \\sim C205 \\sim C308 \\sim
C203 \\sim C307 \\sim C2B \\sim C3B \\sim P3B \\sim P2B \\sim C5A \\sim C7A
\\sim C9A \\sim C8A \\sim C229 \\sim C216 \\sim C214 \\sim C215 \\sim C218
\\sim C212 \\sim C210 \\sim C211 \\sim C204 \\sim C4B \\sim C6B \\sim C317
\\sim C309 \\sim C330 \\sim C313 \\sim C10A \\sim C228 \\sim C219 \\sim C5B
\\sim C8B \\sim C9B \\sim C7B \\sim C318 \\sim C311 \\sim C312 \\sim C310 \\sim
C329 \\sim C316 \\sim C315 \\sim C314 \\sim C13A \\sim C12A \\sim C11A \\sim
C227 \\sim C220 \\sim C10B \\sim C319 \\sim C226 \\sim C221 \\sim C12B \\sim
C11B \\sim C13B \\sim C225 \\sim C222 \\sim C224 \\sim C223 \\sim C407 \\sim
C415 \\sim C416 \\sim C423 \\sim C424 \\sim C607 \\sim C632 \\sim F611 \\sim
F517 \\sim F607 \\sim F619 \\sim F603 \\sim F703 \\sim F513 \\sim F615 \\sim
F401 \\sim F623 \\sim F402 \\sim F511 \\sim F403 \\sim F515 \\sim F404 \\sim
F601 \\sim F405 \\sim F605 \\sim F406 \\sim F609 \\sim F407 \\sim F613 \\sim
F408 \\sim F617 \\sim F409 \\sim F621 \\sim F410 \\sim F701 \\sim F411 \\sim
F723 \\sim F412 \\sim F512 \\sim F413 \\sim F514 \\sim F414 \\sim F516 \\sim
F415 \\sim F518 \\sim F416 \\sim F602 \\sim F417 \\sim F604 \\sim F418 \\sim
F606 \\sim F419 \\sim F608 \\sim F420 \\sim F610 \\sim F421 \\sim F612 \\sim
F422 \\sim F614 \\sim F423 \\sim F616 \\sim F424 \\sim F618 \\sim F501 \\sim
F620 \\sim F502 \\sim F622 \\sim F503 \\sim F624 \\sim F507 \\sim F702 \\sim
F508 \\sim F722 \\sim F509 \\sim F724 \\sim F510: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(Rh1) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(N101) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C11C) \\sim Ueq,
Uanis(C12C) \\sim Ueq, Uanis(C407) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C416) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C424) \\sim Ueq,
Uanis(C607) \\sim Ueq, Uanis(C632) \\sim Ueq, Uanis(F611) \\sim Ueq,
Uanis(F517) \\sim Ueq, Uanis(F607) \\sim Ueq, Uanis(F619) \\sim Ueq,
Uanis(F603) \\sim Ueq, Uanis(F703) \\sim Ueq, Uanis(F513) \\sim Ueq,
Uanis(F615) \\sim Ueq, Uanis(F401) \\sim Ueq, Uanis(F623) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F511) \\sim Ueq, Uanis(F403) \\sim Ueq,
Uanis(F515) \\sim Ueq, Uanis(F404) \\sim Ueq, Uanis(F601) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F605) \\sim Ueq, Uanis(F406) \\sim Ueq,
Uanis(F609) \\sim Ueq, Uanis(F407) \\sim Ueq, Uanis(F613) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F617) \\sim Ueq, Uanis(F409) \\sim Ueq,
Uanis(F621) \\sim Ueq, Uanis(F410) \\sim Ueq, Uanis(F701) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F723) \\sim Ueq, Uanis(F412) \\sim Ueq,
Uanis(F512) \\sim Ueq, Uanis(F413) \\sim Ueq, Uanis(F514) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F516) \\sim Ueq, Uanis(F415) \\sim Ueq,
Uanis(F518) \\sim Ueq, Uanis(F416) \\sim Ueq, Uanis(F602) \\sim Ueq,
Uanis(F417) \\sim Ueq, Uanis(F604) \\sim Ueq, Uanis(F418) \\sim Ueq,
Uanis(F606) \\sim Ueq, Uanis(F419) \\sim Ueq, Uanis(F608) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F610) \\sim Ueq, Uanis(F421) \\sim Ueq,
Uanis(F612) \\sim Ueq, Uanis(F422) \\sim Ueq, Uanis(F614) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F616) \\sim Ueq, Uanis(F424) \\sim Ueq,
Uanis(F618) \\sim Ueq, Uanis(F501) \\sim Ueq, Uanis(F620) \\sim Ueq,
Uanis(F502) \\sim Ueq, Uanis(F622) \\sim Ueq, Uanis(F503) \\sim Ueq,
Uanis(F624) \\sim Ueq, Uanis(F507) \\sim Ueq, Uanis(F702) \\sim Ueq,
Uanis(F508) \\sim Ueq, Uanis(F722) \\sim Ueq, Uanis(F509) \\sim Ueq,
Uanis(F724) \\sim Ueq, Uanis(F510) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Rh1A) \\sim Ueq, Uanis(N201) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(P3A) \\sim Ueq, Uanis(P2A) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(Rh1B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C213) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C205) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(P3B)
\\sim Ueq, Uanis(P2B) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C216)
\\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C212) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C317)
\\sim Ueq, Uanis(C309) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C7B) \\sim Ueq,
Uanis(C318) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C315) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C227) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C223) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Rh1A) = Uanis(Rh1B)
Uanis(P2A) = Uanis(P3B)
Uanis(P3A) = Uanis(P2B)
Uanis(F622) = Uanis(F722)
Uanis(F623) = Uanis(F723)
Uanis(F624) = Uanis(F724)
5. Others
 Sof(Rh1B)=Sof(P2B)=Sof(P3B)=Sof(C318)=Sof(H31A)=Sof(H31B)=Sof(C310)=Sof(H31C)=
 Sof(H31D)=Sof(H31E)=Sof(C314)=Sof(H31F)=Sof(H31G)=Sof(H31H)=Sof(H22G)=
 Sof(H22H)=Sof(H22M)=Sof(H22N)=Sof(C308)=Sof(H30A)=Sof(H30B)=Sof(C312)=
 Sof(H31I)=Sof(H31J)=Sof(H31K)=Sof(C316)=Sof(H31L)=Sof(H31M)=Sof(H31N)=
 Sof(C329)=Sof(H32A)=Sof(H32B)=Sof(C307)=Sof(H30C)=Sof(H30D)=Sof(C309)=
 Sof(C311)=Sof(H31O)=Sof(H31P)=Sof(H31Q)=Sof(C313)=Sof(C315)=Sof(H31R)=
 Sof(H31S)=Sof(H31T)=Sof(C317)=Sof(H31U)=Sof(H31V)=Sof(C319)=Sof(H31W)=
 Sof(H31X)=Sof(C330)=Sof(H33A)=Sof(H33B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=
 Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(Rh1A)=Sof(P2A)=Sof(P3A)=Sof(C218)=Sof(H21A)=Sof(H21B)=Sof(C230)=Sof(H23A)=
 Sof(H23B)=Sof(H22E)=Sof(H22F)=Sof(H22K)=Sof(H22L)=Sof(C217)=Sof(H21C)=
 Sof(H21D)=Sof(C219)=Sof(H21E)=Sof(H21F)=Sof(C229)=Sof(H22W)=Sof(H22X)=
 Sof(C207)=Sof(H20A)=Sof(H20B)=Sof(C208)=Sof(H20C)=Sof(H20D)=Sof(C209)=
 Sof(C210)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C211)=Sof(H21J)=Sof(H21K)=
 Sof(H21L)=Sof(C212)=Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(C213)=Sof(C214)=
 Sof(H21P)=Sof(H21Q)=Sof(H21R)=Sof(C215)=Sof(H21S)=Sof(H21T)=Sof(H21U)=
 Sof(C216)=Sof(H21V)=Sof(H21W)=Sof(H21X)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=
 Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C11C)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C12C)=Sof(H12J)=Sof(H12K)=
 Sof(H12L)=Sof(C13C)=Sof(H13J)=Sof(H13K)=Sof(H13L)=1-FVAR(2)
 Sof(C11)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(H12I)=
 Sof(C13)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
 Sof(F517)=Sof(F516)=Sof(F518)=1-FVAR(3)
 Sof(F416)=Sof(F417)=Sof(F418)=FVAR(3)
 Sof(F507)=Sof(F508)=Sof(F509)=1-FVAR(4)
 Sof(F407)=Sof(F408)=Sof(F409)=FVAR(4)
 Sof(F501)=Sof(F502)=Sof(F503)=1-FVAR(5)
 Sof(F401)=Sof(F402)=Sof(F403)=FVAR(5)
 Sof(F513)=Sof(F515)=Sof(F514)=1-FVAR(6)
 Sof(F413)=Sof(F414)=Sof(F415)=FVAR(6)
 Sof(F723)=Sof(F722)=Sof(F724)=1-FVAR(7)
 Sof(F623)=Sof(F622)=Sof(F624)=FVAR(7)
 Sof(F703)=Sof(F701)=Sof(F702)=1-FVAR(8)
 Sof(F603)=Sof(F601)=Sof(F602)=FVAR(8)
 Fixed Sof: F511(0.5) F410(0.5) F411(0.5) F412(0.5) F512(0.5) F510(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11,HD), C118(H0AA,HE), C119(H1AA,HF),
 C120(H12M,H12N), C121(H12O,H12P), C122(H12Q,H12R), C123(H12S,H12T), C124(H12U,
 H12V), C125(H12W,H12X), C126(H12Y,HG), C127(H12Z,HH), C128(H12,HI), C129(H2AA,
 HJ), C130(H13M,H13N), C318(H31A,H31B), C226(H22A,H22B), C218(H21A,H21B),
 C222(H22C,H22D), C230(H23A,H23B), C220(H22G,H22H), C220(H22E,H22F), C224(H22I,
 H22J), C228(H22K,H22L), C228(H22M,H22N), C308(H30A,H30B), C329(H32A,H32B),
 C217(H21C,H21D), C219(H21E,H21F), C221(H22O,H22P), C223(H22Q,H22R), C225(H22S,
 H22T), C227(H22U,H22V), C229(H22W,H22X), C307(H30C,H30D), C207(H20A,H20B),
 C208(H20C,H20D), C317(H31U,H31V), C319(H31W,H31X), C330(H33A,H33B)
6.b Me refined with riding coordinates:
 C11(H11G,H11H,H11I), C11C(H11J,H11K,H11L), C12(H12G,H12H,H12I), C12C(H12J,
 H12K,H12L), C13(H13G,H13H,H13I), C13C(H13J,H13K,H13L)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C103(H103), C104(H104), C105(H105), C205(H205), C204(H204),
 C203(H203), C410(H410), C412(H412), C414(H414), C418(H418), C420(H420),
 C422(H422), C426(H426), C428(H428), C430(H430), C602(H602), C604(H604),
 C402(H402), C404(H404), C406(H406), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B),
 C606(H606), C610(H610), C612(H612), C614(H614), C618(H618), C620(H620),
 C622(H622), C626(H626), C628(H628), C630(H630)
6.d Fitted hexagon refined as free rotating group:
 N201(C206,C205,C204,C203,C202)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C110(H11M,H11N,H11O),
 C111(H11P,H11Q,H11R), C112(H11S,H11T,H11U), C114(H11V,H11W,H11X), C115(H11Y,H,
 HA), C116(H11Z,HB,HC), C310(H31C,H31D,H31E), C314(H31F,H31G,H31H), C312(H31I,
 H31J,H31K), C316(H31L,H31M,H31N), C311(H31O,H31P,H31Q), C315(H31R,H31S,H31T),
 C210(H21G,H21H,H21I), C211(H21J,H21K,H21L), C212(H21M,H21N,H21O), C214(H21P,
 H21Q,H21R), C215(H21S,H21T,H21U), C216(H21V,H21W,H21X), C7A(H7AA,H7AB,H7AC),
 C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,
 H9AC), C9B(H9BA,H9BB,H9BC), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F),
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F)
;
_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 0.74589(3) 0.46693(2) 0.76372(2) 0.04033(14) Uani 1 1 d . U . . .
P2 P 0.71524(13) 0.48526(13) 0.70871(6) 0.0604(6) Uani 1 1 d . U . . .
P3 P 0.79759(11) 0.47999(9) 0.81588(5) 0.0454(4) Uani 1 1 d . U . . .
N101 N 0.7712(4) 0.5659(3) 0.76025(19) 0.0563(16) Uani 1 1 d . U . . .
C2 C 0.7552(4) 0.3636(3) 0.76176(16) 0.0359(12) Uani 1 1 d . U . . .
C3 C 0.6919(4) 0.3748(4) 0.77153(18) 0.0424(15) Uani 1 1 d . U . . .
C4 C 0.8185(4) 0.3305(4) 0.75029(18) 0.0406(14) Uani 1 1 d . U . . .
H4 H 0.8144 0.2850 0.7458 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8822(4) 0.3578(3) 0.74546(17) 0.0442(15) Uani 1 1 d D U . . .
H5 H 0.8846 0.4036 0.7493 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6179(4) 0.3652(4) 0.7857(2) 0.0522(17) Uani 1 1 d . U . . .
C7 C 0.5826(6) 0.4316(6) 0.7923(3) 0.083(3) Uani 1 1 d . U . . .
H7A H 0.6128 0.4569 0.8076 0.125 Uiso 1 1 calc GR . . . .
H7B H 0.5349 0.4249 0.8022 0.125 Uiso 1 1 calc GR . . . .
H7C H 0.5775 0.4555 0.7713 0.125 Uiso 1 1 calc GR . . . .
C8 C 0.5709(6) 0.3238(7) 0.7634(3) 0.086(3) Uani 1 1 d . U . . .
H8A H 0.5592 0.3483 0.7432 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.5262 0.3125 0.7752 0.129 Uiso 1 1 calc GR . . . .
H8C H 0.5967 0.2836 0.7575 0.129 Uiso 1 1 calc GR . . . .
C9 C 0.6285(6) 0.3286(6) 0.8191(3) 0.077(3) Uani 1 1 d . U . . .
H9A H 0.6416 0.2829 0.8147 0.115 Uiso 1 1 calc GR . . . .
H9B H 0.5836 0.3300 0.8319 0.115 Uiso 1 1 calc GR . . . .
H9C H 0.6672 0.3497 0.8318 0.115 Uiso 1 1 calc GR . . . .
C10 C 0.9515(4) 0.3257(4) 0.73456(19) 0.0562(18) Uani 1 1 d D U . . .
C11 C 0.9479(6) 0.2520(4) 0.7390(4) 0.074(4) Uani 0.753(16) 1 d D U P A 1
H11G H 0.9934 0.2323 0.7318 0.111 Uiso 0.753(16) 1 calc R . P A 1
H11H H 0.9396 0.2418 0.7625 0.111 Uiso 0.753(16) 1 calc R . P A 1
H11I H 0.9082 0.2344 0.7257 0.111 Uiso 0.753(16) 1 calc R . P A 1
C11C C 0.9937(12) 0.3735(11) 0.7131(8) 0.071(7) Uani 0.247(16) 1 d D U P A 2
H11J H 1.0389 0.3530 0.7059 0.106 Uiso 0.247(16) 1 calc R . P A 2
H11K H 0.9648 0.3852 0.6935 0.106 Uiso 0.247(16) 1 calc R . P A 2
H11L H 1.0044 0.4130 0.7260 0.106 Uiso 0.247(16) 1 calc R . P A 2
C12 C 0.9661(8) 0.3407(8) 0.6982(3) 0.093(5) Uani 0.753(16) 1 d D U P A 1
H12G H 1.0112 0.3197 0.6914 0.139 Uiso 0.753(16) 1 calc R . P A 1
H12H H 0.9263 0.3240 0.6846 0.139 Uiso 0.753(16) 1 calc R . P A 1
H12I H 0.9702 0.3882 0.6952 0.139 Uiso 0.753(16) 1 calc R . P A 1
C12C C 0.9962(12) 0.3078(17) 0.7646(5) 0.080(8) Uani 0.247(16) 1 d D U P A 2
H12J H 1.0411 0.2869 0.7574 0.121 Uiso 0.247(16) 1 calc R . P A 2
H12K H 1.0074 0.3474 0.7773 0.121 Uiso 0.247(16) 1 calc R . P A 2
H12L H 0.9689 0.2773 0.7787 0.121 Uiso 0.247(16) 1 calc R . P A 2
C13 C 1.0131(5) 0.3525(7) 0.7554(3) 0.078(4) Uani 0.753(16) 1 d D U P A 1
H13G H 1.0584 0.3319 0.7485 0.117 Uiso 0.753(16) 1 calc R . P A 1
H13H H 1.0165 0.3999 0.7523 0.117 Uiso 0.753(16) 1 calc R . P A 1
H13I H 1.0041 0.3429 0.7789 0.117 Uiso 0.753(16) 1 calc R . P A 1
C13C C 0.9355(12) 0.2648(11) 0.7145(8) 0.079(8) Uani 0.247(16) 1 d D U P A 2
H13J H 0.9809 0.2444 0.7076 0.119 Uiso 0.247(16) 1 calc R . P A 2
H13K H 0.9079 0.2339 0.7281 0.119 Uiso 0.247(16) 1 calc R . P A 2
H13L H 0.9073 0.2767 0.6948 0.119 Uiso 0.247(16) 1 calc R . P A 2
C102 C 0.7355(6) 0.6048(5) 0.7404(2) 0.068(2) Uani 1 1 d . U . . .
C103 C 0.7537(8) 0.6730(6) 0.7392(3) 0.083(3) Uani 1 1 d . U . . .
H103 H 0.7261 0.7019 0.7257 0.100 Uiso 1 1 calc R . . . .
C104 C 0.8074(8) 0.6954(7) 0.7563(3) 0.090(3) Uani 1 1 d . U . . .
H104 H 0.8200 0.7404 0.7547 0.108 Uiso 1 1 calc R . . . .
C105 C 0.8468(7) 0.6543(6) 0.7770(3) 0.081(3) Uani 1 1 d . U . . .
H105 H 0.8869 0.6704 0.7892 0.097 Uiso 1 1 calc R . . . .
C106 C 0.8264(6) 0.5900(5) 0.7793(2) 0.064(2) Uani 1 1 d . U . . .
C107 C 0.6809(7) 0.5707(6) 0.7187(3) 0.079(3) Uani 1 1 d . U . . .
H10A H 0.6737 0.5957 0.6979 0.095 Uiso 1 1 calc R . . . .
H10B H 0.6340 0.5678 0.7304 0.095 Uiso 1 1 calc R . . . .
C108 C 0.8618(5) 0.5426(5) 0.8018(2) 0.062(2) Uani 1 1 d . U . . .
H10C H 0.8818 0.5661 0.8212 0.074 Uiso 1 1 calc R . . . .
H10D H 0.9024 0.5213 0.7900 0.074 Uiso 1 1 calc R . . . .
C109 C 0.7858(6) 0.5005(6) 0.6759(3) 0.073(2) Uani 1 1 d . U . . .
C110 C 0.8465(7) 0.5428(7) 0.6899(3) 0.091(3) Uani 1 1 d . U . . .
H11M H 0.8278 0.5865 0.6952 0.137 Uiso 1 1 calc GR . . . .
H11N H 0.8852 0.5466 0.6734 0.137 Uiso 1 1 calc GR . . . .
H11O H 0.8656 0.5225 0.7101 0.137 Uiso 1 1 calc GR . . . .
C111 C 0.8176(7) 0.4354(6) 0.6653(3) 0.080(3) Uani 1 1 d . U . . .
H11P H 0.8344 0.4116 0.6850 0.119 Uiso 1 1 calc GR . . . .
H11Q H 0.8584 0.4431 0.6503 0.119 Uiso 1 1 calc GR . . . .
H11R H 0.7807 0.4096 0.6538 0.119 Uiso 1 1 calc GR . . . .
C112 C 0.7524(9) 0.5335(8) 0.6453(3) 0.104(4) Uani 1 1 d . U . . .
H11S H 0.7102 0.5084 0.6379 0.156 Uiso 1 1 calc GR . . . .
H11T H 0.7881 0.5350 0.6273 0.156 Uiso 1 1 calc GR . . . .
H11U H 0.7376 0.5782 0.6510 0.156 Uiso 1 1 calc GR . . . .
C113 C 0.7556(6) 0.5212(4) 0.8528(2) 0.0595(19) Uani 1 1 d . U . . .
C114 C 0.7081(8) 0.5775(5) 0.8408(3) 0.082(3) Uani 1 1 d . U . . .
H11V H 0.7372 0.6083 0.8278 0.124 Uiso 1 1 calc GR . . . .
H11W H 0.6874 0.6001 0.8601 0.124 Uiso 1 1 calc GR . . . .
H11X H 0.6691 0.5601 0.8269 0.124 Uiso 1 1 calc GR . . . .
C115 C 0.7066(7) 0.4725(5) 0.8717(3) 0.074(3) Uani 1 1 d . U . . .
H11Y H 0.6801 0.4959 0.8891 0.111 Uiso 1 1 calc GR . . . .
H H 0.7364 0.4383 0.8818 0.111 Uiso 1 1 calc GR . . . .
HA H 0.6723 0.4526 0.8562 0.111 Uiso 1 1 calc GR . . . .
C116 C 0.8120(9) 0.5441(9) 0.8774(4) 0.107(4) Uani 1 1 d . U . . .
H11Z H 0.8400 0.5064 0.8852 0.160 Uiso 1 1 calc GR . . . .
HB H 0.7881 0.5650 0.8964 0.160 Uiso 1 1 calc GR . . . .
HC H 0.8442 0.5756 0.8666 0.160 Uiso 1 1 calc GR . . . .
C117 C 0.6371(6) 0.4478(6) 0.6885(3) 0.078(3) Uani 1 1 d . U . . .
H11 H 0.5990 0.4432 0.7056 0.094 Uiso 1 1 calc R . . . .
HD H 0.6189 0.4796 0.6719 0.094 Uiso 1 1 calc R . . . .
C118 C 0.6443(7) 0.3806(7) 0.6707(3) 0.082(3) Uani 1 1 d . U . . .
H0AA H 0.5953 0.3656 0.6644 0.099 Uiso 1 1 calc R . . . .
HE H 0.6717 0.3873 0.6499 0.099 Uiso 1 1 calc R . . . .
C119 C 0.6800(6) 0.3272(6) 0.6900(3) 0.073(2) Uani 1 1 d . U . . .
H1AA H 0.6590 0.3269 0.7126 0.088 Uiso 1 1 calc R . . . .
HF H 0.7317 0.3384 0.6922 0.088 Uiso 1 1 calc R . . . .
C120 C 0.6747(7) 0.2582(7) 0.6760(3) 0.084(3) Uani 1 1 d . U . . .
H12M H 0.6902 0.2590 0.6524 0.101 Uiso 1 1 calc R . . . .
H12N H 0.6235 0.2442 0.6765 0.101 Uiso 1 1 calc R . . . .
C121 C 0.7206(7) 0.2068(6) 0.6948(3) 0.079(3) Uani 1 1 d . U . . .
H12O H 0.7163 0.1642 0.6833 0.095 Uiso 1 1 calc R . . . .
H12P H 0.7719 0.2202 0.6939 0.095 Uiso 1 1 calc R . . . .
C122 C 0.6998(5) 0.1976(5) 0.7305(3) 0.067(2) Uani 1 1 d . U . . .
H12Q H 0.6482 0.1855 0.7316 0.080 Uiso 1 1 calc R . . . .
H12R H 0.7057 0.2398 0.7423 0.080 Uiso 1 1 calc R . . . .
C123 C 0.7432(6) 0.1463(4) 0.7483(3) 0.067(2) Uani 1 1 d . U . . .
H12S H 0.7945 0.1514 0.7421 0.080 Uiso 1 1 calc R . . . .
H12T H 0.7272 0.1026 0.7406 0.080 Uiso 1 1 calc R . . . .
C124 C 0.7368(6) 0.1492(5) 0.7863(3) 0.069(2) Uani 1 1 d . U . . .
H12U H 0.6878 0.1646 0.7922 0.083 Uiso 1 1 calc R . . . .
H12V H 0.7424 0.1043 0.7953 0.083 Uiso 1 1 calc R . . . .
C125 C 0.7915(6) 0.1933(5) 0.8027(3) 0.068(2) Uani 1 1 d . U . . .
H12W H 0.7891 0.2371 0.7923 0.082 Uiso 1 1 calc R . . . .
H12X H 0.8404 0.1754 0.7987 0.082 Uiso 1 1 calc R . . . .
C126 C 0.7803(7) 0.2007(6) 0.8402(3) 0.080(3) Uani 1 1 d . U . . .
H12Y H 0.7699 0.1571 0.8499 0.096 Uiso 1 1 calc R . . . .
HG H 0.7378 0.2290 0.8442 0.096 Uiso 1 1 calc R . . . .
C127 C 0.8460(8) 0.2302(6) 0.8576(3) 0.086(3) Uani 1 1 d . U . . .
H12Z H 0.8850 0.1970 0.8574 0.103 Uiso 1 1 calc R . . . .
HH H 0.8330 0.2377 0.8812 0.103 Uiso 1 1 calc R . . . .
C128 C 0.8770(7) 0.2945(5) 0.8436(3) 0.074(2) Uani 1 1 d . U . . .
H12 H 0.9181 0.3082 0.8577 0.088 Uiso 1 1 calc R . . . .
HI H 0.8960 0.2860 0.8211 0.088 Uiso 1 1 calc R . . . .
C129 C 0.8234(6) 0.3512(5) 0.8416(2) 0.062(2) Uani 1 1 d . U . . .
H2AA H 0.7857 0.3403 0.8251 0.074 Uiso 1 1 calc R . . . .
HJ H 0.7995 0.3563 0.8635 0.074 Uiso 1 1 calc R . . . .
C130 C 0.8575(5) 0.4153(5) 0.8321(2) 0.061(2) Uani 1 1 d . U . . .
H13M H 0.8948 0.4063 0.8151 0.073 Uiso 1 1 calc R . . . .
H13N H 0.8826 0.4328 0.8519 0.073 Uiso 1 1 calc R . . . .
Rh1A Rh 0.37885(4) 0.55062(4) 0.52146(2) 0.03841(16) Uani 0.6448(11) 1 d D U P
B 1
Rh1B Rh 0.32343(8) 0.55259(7) 0.52818(4) 0.03841(16) Uani 0.3552(11) 1 d D U P
B 2
P2A P 0.4058(2) 0.4729(2) 0.56181(11) 0.0614(10) Uani 0.6448(11) 1 d D U P B 1
P3A P 0.34268(18) 0.64841(14) 0.49758(8) 0.0412(6) Uani 0.6448(11) 1 d D U P B
1
P2B P 0.3055(3) 0.6523(3) 0.50174(14) 0.0412(6) Uani 0.3552(11) 1 d D U P B 2
P3B P 0.3717(4) 0.4735(4) 0.5630(2) 0.0614(10) Uani 0.3552(11) 1 d D U P B 2
F611 F -0.0144(6) -0.1405(4) 1.1014(2) 0.128(3) Uani 1 1 d . U . . .
F517 F 0.4702(10) 0.5169(6) 0.6789(3) 0.072(5) Uani 0.349(15) 1 d D U P C 2
F607 F 0.0025(6) 0.1396(4) 1.0576(2) 0.111(3) Uani 1 1 d . U . . .
F619 F 0.3928(5) -0.1005(4) 0.9125(2) 0.101(2) Uani 1 1 d . U . . .
F603 F -0.0390(7) 0.0859(6) 0.8914(3) 0.107(4) Uani 0.636(18) 1 d D U P D 1
F703 F 0.0300(13) 0.1474(6) 0.9260(5) 0.099(6) Uani 0.364(18) 1 d D U P D 2
F513 F 0.4942(10) 0.5982(9) 0.8234(3) 0.085(5) Uani 0.398(19) 1 d D U P E 2
F615 F 0.3881(5) 0.2003(4) 0.93451(15) 0.100(3) Uani 1 1 d . U . . .
F401 F 0.4507(4) 0.2721(7) 0.8236(3) 0.098(4) Uani 0.610(14) 1 d D U P F 1
F623 F 0.4024(6) -0.2363(5) 1.0430(2) 0.112(3) Uani 0.768(9) 1 d D U P G 1
F402 F 0.4052(6) 0.2786(6) 0.8713(2) 0.086(4) Uani 0.610(14) 1 d D U P F 1
F511 F 0.1090(4) 0.2762(6) 0.6699(3) 0.069(3) Uani 0.5 1 d D U P H 2
F403 F 0.3890(5) 0.1950(3) 0.8438(3) 0.072(3) Uani 0.610(14) 1 d D U P F 1
F515 F 0.3893(8) 0.5834(11) 0.8410(3) 0.089(5) Uani 0.398(19) 1 d D U P E 2
F404 F 0.0825(5) 0.3247(5) 0.8469(3) 0.133(4) Uani 1 1 d . U . . .
F601 F 0.0616(7) 0.1344(6) 0.8952(4) 0.125(5) Uani 0.636(18) 1 d D U P D 1
F405 F 0.1297(4) 0.2456(5) 0.8699(2) 0.116(3) Uani 1 1 d . U . . .
F605 F 0.0068(6) -0.1415(5) 0.8786(2) 0.129(3) Uani 1 1 d . U . . .
F406 F 0.0885(5) 0.2393(6) 0.8210(2) 0.127(3) Uani 1 1 d . U . . .
F609 F -0.0190(5) 0.0938(4) 1.1031(2) 0.116(3) Uani 1 1 d . U . . .
F407 F 0.4495(6) 0.2241(7) 0.7142(3) 0.114(4) Uani 0.700(14) 1 d D U P I 1
F613 F 0.2840(4) 0.1799(5) 0.91416(17) 0.100(2) Uani 1 1 d . U . . .
F408 F 0.4794(5) 0.3033(6) 0.6845(4) 0.119(4) Uani 0.700(14) 1 d D U P I 1
F617 F 0.3717(5) 0.2125(4) 1.05278(15) 0.104(3) Uani 1 1 d . U . . .
F409 F 0.4350(5) 0.2183(6) 0.6626(3) 0.100(4) Uani 0.700(14) 1 d D U P I 1
F621 F 0.4141(5) -0.2008(4) 0.9258(2) 0.116(3) Uani 1 1 d . U . . .
F410 F 0.1218(7) 0.2446(7) 0.6689(4) 0.106(5) Uani 0.5 1 d D U P H 1
F701 F -0.0532(5) 0.0897(9) 0.9063(6) 0.096(6) Uani 0.364(18) 1 d D U P D 2
F411 F 0.1904(7) 0.2511(8) 0.6270(3) 0.097(4) Uani 0.5 1 d D U P H 1
F723 F 0.2915(14) -0.1947(15) 1.0713(4) 0.112(3) Uani 0.232(9) 1 d D U P G 2
F412 F 0.1372(7) 0.3338(6) 0.6445(3) 0.093(4) Uani 0.5 1 d D U P H 1
F512 F 0.1788(7) 0.2172(5) 0.6430(3) 0.088(4) Uani 0.5 1 d D U P H 2
F413 F 0.4311(8) 0.5168(6) 0.8472(2) 0.080(4) Uani 0.602(19) 1 d D U P E 1
F514 F 0.4628(11) 0.5073(6) 0.8424(3) 0.067(4) Uani 0.398(19) 1 d D U P E 2
F414 F 0.4195(7) 0.6149(5) 0.8312(3) 0.081(4) Uani 0.602(19) 1 d D U P E 1
F516 F 0.4095(9) 0.6030(9) 0.6821(4) 0.081(5) Uani 0.349(15) 1 d D U P C 2
F415 F 0.5154(4) 0.5655(6) 0.8233(2) 0.073(3) Uani 0.602(19) 1 d D U P E 1
F518 F 0.5135(7) 0.5963(10) 0.7040(3) 0.079(5) Uani 0.349(15) 1 d D U P C 2
F416 F 0.5038(5) 0.5372(7) 0.6872(3) 0.099(4) Uani 0.651(15) 1 d D U P C 1
F602 F -0.0087(7) 0.1306(5) 0.9354(2) 0.084(3) Uani 0.636(18) 1 d D U P D 1
F417 F 0.4678(7) 0.6306(4) 0.7030(2) 0.089(3) Uani 0.651(15) 1 d D U P C 1
F604 F 0.1085(5) -0.1778(4) 0.8929(2) 0.111(3) Uani 1 1 d . U . . .
F418 F 0.3995(4) 0.5708(5) 0.67570(16) 0.059(2) Uani 0.651(15) 1 d D U P C 1
F606 F 0.0216(6) -0.1871(4) 0.9257(2) 0.132(4) Uani 1 1 d . U . . .
F419 F 0.1241(4) 0.5843(6) 0.8289(2) 0.134(4) Uani 1 1 d . U . . .
F608 F 0.0821(4) 0.1342(4) 1.0936(3) 0.111(3) Uani 1 1 d . U . . .
F420 F 0.0449(6) 0.5116(4) 0.8276(2) 0.125(3) Uani 1 1 d . U . . .
F610 F 0.0064(6) -0.1820(4) 1.0553(2) 0.125(3) Uani 1 1 d . U . . .
F421 F 0.0249(4) 0.6015(3) 0.80455(19) 0.0856(19) Uani 1 1 d . U . . .
F612 F 0.0892(7) -0.1801(5) 1.0895(3) 0.142(4) Uani 1 1 d . U . . .
F422 F 0.0435(4) 0.5965(3) 0.68679(18) 0.090(2) Uani 1 1 d . U . . .
F614 F 0.3646(4) 0.1092(4) 0.91169(15) 0.091(2) Uani 1 1 d . U . . .
F423 F 0.0408(5) 0.4956(4) 0.67411(18) 0.098(2) Uani 1 1 d . U . . .
F616 F 0.2754(3) 0.1750(3) 1.07394(12) 0.0651(14) Uani 1 1 d . U . . .
F424 F 0.1354(4) 0.5538(3) 0.66379(14) 0.0802(17) Uani 1 1 d . U . . .
F618 F 0.3683(4) 0.1176(4) 1.07467(14) 0.091(2) Uani 1 1 d . U . . .
F501 F 0.3878(8) 0.2120(8) 0.8600(4) 0.085(5) Uani 0.390(14) 1 d D U P F 2
F620 F 0.3115(5) -0.1722(4) 0.90448(18) 0.108(3) Uani 1 1 d . U . . .
F502 F 0.4314(7) 0.2322(9) 0.8137(3) 0.084(5) Uani 0.390(14) 1 d D U P F 2
F622 F 0.3534(6) -0.1673(4) 1.07378(16) 0.081(2) Uani 0.768(9) 1 d D U P G 1
F503 F 0.4396(7) 0.3019(6) 0.8506(5) 0.084(5) Uani 0.390(14) 1 d D U P F 2
F624 F 0.2929(6) -0.2463(5) 1.0546(3) 0.115(3) Uani 0.768(9) 1 d D U P G 1
F507 F 0.4523(10) 0.2621(14) 0.6567(4) 0.104(7) Uani 0.300(14) 1 d D U P I 2
F702 F 0.0389(11) 0.1077(9) 0.8785(3) 0.092(6) Uani 0.364(18) 1 d D U P D 2
F508 F 0.4258(11) 0.1932(6) 0.6933(8) 0.123(7) Uani 0.300(14) 1 d D U P I 2
F722 F 0.3437(18) -0.2653(5) 1.0427(5) 0.081(2) Uani 0.232(9) 1 d D U P G 2
F509 F 0.4790(7) 0.2798(12) 0.7064(5) 0.087(6) Uani 0.300(14) 1 d D U P I 2
F724 F 0.4019(12) -0.1854(13) 1.0616(6) 0.115(3) Uani 0.232(9) 1 d D U P G 2
F510 F 0.1627(8) 0.3145(8) 0.6285(3) 0.104(5) Uani 0.5 1 d D U P H 2
N201 N 0.3861(4) 0.6106(2) 0.56205(12) 0.071(2) Uani 1 1 d D U . . .
C206 C 0.3514(3) 0.6707(3) 0.56502(14) 0.065(2) Uani 1 1 d DG U . B .
C205 C 0.3699(3) 0.7131(2) 0.59066(16) 0.069(2) Uani 1 1 d G U . B .
H205 H 0.3462 0.7541 0.5927 0.083 Uiso 1 1 calc R . . . .
C204 C 0.4230(4) 0.6954(3) 0.61334(13) 0.070(2) Uani 1 1 d G U . B .
H204 H 0.4356 0.7244 0.6309 0.084 Uiso 1 1 calc R . . . .
C203 C 0.4576(3) 0.6354(3) 0.61037(14) 0.067(2) Uani 1 1 d G U . B .
H203 H 0.4939 0.6233 0.6259 0.080 Uiso 1 1 calc R . . . .
C202 C 0.4392(3) 0.5930(2) 0.58473(15) 0.070(2) Uani 1 1 d DG U . B .
C410 C 0.3461(4) 0.3329(4) 0.71696(19) 0.0454(16) Uani 1 1 d . . . . .
H410 H 0.3861 0.3449 0.7304 0.054 Uiso 1 1 calc R . . . .
C318 C 0.421(2) 0.3373(14) 0.5443(9) 0.094(4) Uani 0.3552(11) 1 d D U P B 2
H31A H 0.4666 0.3133 0.5408 0.113 Uiso 0.3552(11) 1 calc R . P B 2
H31B H 0.3945 0.3144 0.5622 0.113 Uiso 0.3552(11) 1 calc R . P B 2
C226 C 0.2527(8) 0.5060(5) 0.3819(3) 0.084(3) Uani 1 1 d D U . . .
H22A H 0.3042 0.5145 0.3868 0.101 Uiso 1 1 calc R . . . .
H22B H 0.2495 0.4942 0.3581 0.101 Uiso 1 1 calc R . . . .
C412 C 0.2993(5) 0.2690(4) 0.6713(2) 0.0504(18) Uani 1 1 d . . . . .
H412 H 0.3066 0.2381 0.6540 0.061 Uiso 1 1 calc R . . . .
C218 C 0.3745(11) 0.3504(11) 0.5276(6) 0.103(4) Uani 0.6448(11) 1 d D U P B 1
H21A H 0.3465 0.3249 0.5441 0.123 Uiso 0.6448(11) 1 calc R . P B 1
H21B H 0.3414 0.3772 0.5139 0.123 Uiso 0.6448(11) 1 calc R . P B 1
C414 C 0.2226(4) 0.3409(4) 0.70290(17) 0.0402(15) Uani 1 1 d . . . . .
H414 H 0.1753 0.3573 0.7068 0.048 Uiso 1 1 calc R . . . .
C310 C 0.3086(16) 0.5099(14) 0.6237(5) 0.084(7) Uani 0.3552(11) 1 d D U P B 2
H31C H 0.3328 0.5487 0.6147 0.127 Uiso 0.3552(11) 1 calc GR . P B 2
H31D H 0.3230 0.5036 0.6469 0.127 Uiso 0.3552(11) 1 calc GR . P B 2
H31E H 0.2562 0.5159 0.6224 0.127 Uiso 0.3552(11) 1 calc GR . P B 2
C416 C 0.1711(5) 0.2790(4) 0.6545(2) 0.072(2) Uani 1 1 d D U . . .
C405 C 0.1974(4) 0.2956(4) 0.82748(19) 0.0423(15) Uani 1 1 d . . . . .
C418 C 0.3630(3) 0.4859(3) 0.78819(16) 0.0332(13) Uani 1 1 d . . . . .
H418 H 0.3436 0.4689 0.8083 0.040 Uiso 1 1 calc R . . . .
C222 C 0.3161(9) 0.3206(8) 0.4411(3) 0.107(4) Uani 1 1 d D U . . .
H22C H 0.3580 0.3018 0.4292 0.128 Uiso 1 1 calc R . . . .
H22D H 0.3297 0.3650 0.4486 0.128 Uiso 1 1 calc R . . . .
C420 C 0.4453(4) 0.5611(3) 0.7614(2) 0.0411(14) Uani 1 1 d . . . . .
H420 H 0.4814 0.5940 0.7626 0.049 Uiso 1 1 calc R . . . .
C230 C 0.2618(7) 0.6493(7) 0.4699(3) 0.052(2) Uani 0.6448(11) 1 d D U P B 1
H23A H 0.2220 0.6261 0.4813 0.063 Uiso 0.6448(11) 1 calc R . P B 1
H23B H 0.2465 0.6953 0.4667 0.063 Uiso 0.6448(11) 1 calc R . P B 1
C422 C 0.3676(3) 0.4901(3) 0.72941(15) 0.0336(13) Uani 1 1 d . . . . .
H422 H 0.3527 0.4749 0.7082 0.040 Uiso 1 1 calc R . . . .
C314 C 0.4451(9) 0.7051(13) 0.5067(7) 0.079(7) Uani 0.3552(11) 1 d D U P B 2
H31F H 0.4654 0.6613 0.5100 0.118 Uiso 0.3552(11) 1 calc GR . P B 2
H31G H 0.4296 0.7232 0.5281 0.118 Uiso 0.3552(11) 1 calc GR . P B 2
H31H H 0.4818 0.7337 0.4968 0.118 Uiso 0.3552(11) 1 calc GR . P B 2
C424 C 0.4499(4) 0.5666(3) 0.7000(2) 0.058(2) Uani 1 1 d D U . . .
C401 C 0.2648(3) 0.3618(3) 0.78745(15) 0.0317(12) Uani 1 1 d . . . . .
C426 C 0.1649(4) 0.4862(3) 0.78041(18) 0.0388(14) Uani 1 1 d . . . . .
H426 H 0.1826 0.4743 0.8017 0.047 Uiso 1 1 calc R . . . .
C409 C 0.2781(4) 0.3619(3) 0.72332(16) 0.0358(13) Uani 1 1 d . . . . .
C428 C 0.0798(4) 0.5490(4) 0.7479(2) 0.0484(17) Uani 1 1 d . . . . .
H428 H 0.0401 0.5783 0.7464 0.058 Uiso 1 1 calc R . . . .
C220 C 0.3612(9) 0.2668(8) 0.4946(4) 0.115(4) Uani 1 1 d D U . . .
H22G H 0.4047 0.2522 0.4824 0.138 Uiso 0.3552(11) 1 calc R . P B 2
H22H H 0.3471 0.2321 0.5104 0.138 Uiso 0.3552(11) 1 calc R . P B 2
H22E H 0.3365 0.2523 0.5151 0.138 Uiso 0.6448(11) 1 calc R . P B 1
H22F H 0.3849 0.2272 0.4855 0.138 Uiso 0.6448(11) 1 calc R . P B 1
C430 C 0.1705(4) 0.4816(3) 0.72199(18) 0.0407(15) Uani 1 1 d . . . . .
H430 H 0.1929 0.4668 0.7021 0.049 Uiso 1 1 calc R . . . .
C224 C 0.2648(10) 0.3837(6) 0.3941(4) 0.109(4) Uani 1 1 d D U . . .
H22I H 0.3174 0.3915 0.3926 0.131 Uiso 1 1 calc R . . . .
H22J H 0.2484 0.3702 0.3717 0.131 Uiso 1 1 calc R . . . .
C432 C 0.0845(5) 0.5411(5) 0.6860(3) 0.064(2) Uani 1 1 d . . . . .
C228 C 0.2045(7) 0.5957(6) 0.4210(3) 0.088(3) Uani 1 1 d D U . . .
H22K H 0.1704 0.6330 0.4202 0.106 Uiso 0.6448(11) 1 calc R . P B 1
H22L H 0.1831 0.5618 0.4356 0.106 Uiso 0.6448(11) 1 calc R . P B 1
H22M H 0.2374 0.5673 0.4340 0.106 Uiso 0.3552(11) 1 calc R . P B 2
H22N H 0.1555 0.5808 0.4272 0.106 Uiso 0.3552(11) 1 calc R . P B 2
C602 C 0.1013(4) 0.0358(4) 0.94847(17) 0.0475(16) Uani 1 1 d . . . . .
H602 H 0.1127 0.0770 0.9580 0.057 Uiso 1 1 calc R . . . .
C308 C 0.2871(11) 0.6842(16) 0.5435(4) 0.059(4) Uani 0.3552(11) 1 d D U P B 2
H30A H 0.2779 0.7318 0.5424 0.071 Uiso 0.3552(11) 1 calc R . P B 2
H30B H 0.2438 0.6626 0.5529 0.071 Uiso 0.3552(11) 1 calc R . P B 2
C604 C 0.0358(5) -0.0256(5) 0.9074(2) 0.062(2) Uani 1 1 d . . . . .
H604 H 0.0036 -0.0275 0.8890 0.075 Uiso 1 1 calc R . . . .
C312 C 0.3837(19) 0.4083(18) 0.6241(6) 0.094(8) Uani 0.3552(11) 1 d D U P B 2
H31I H 0.3574 0.3732 0.6354 0.141 Uiso 0.3552(11) 1 calc GR . P B 2
H31J H 0.4069 0.4365 0.6407 0.141 Uiso 0.3552(11) 1 calc GR . P B 2
H31K H 0.4205 0.3894 0.6095 0.141 Uiso 0.3552(11) 1 calc GR . P B 2
C607 C 0.0173(5) 0.0946(5) 0.9098(2) 0.078(3) Uani 1 1 d D U . . .
C316 C 0.3555(12) 0.7709(8) 0.4744(6) 0.061(6) Uani 0.3552(11) 1 d D U P B 2
H31L H 0.3081 0.7694 0.4636 0.092 Uiso 0.3552(11) 1 calc GR . P B 2
H31M H 0.3906 0.7907 0.4592 0.092 Uiso 0.3552(11) 1 calc GR . P B 2
H31N H 0.3524 0.7970 0.4947 0.092 Uiso 0.3552(11) 1 calc GR . P B 2
C609 C 0.1328(4) -0.0190(3) 1.02593(15) 0.0393(14) Uani 1 1 d . . . . .
C329 C 0.2100(18) 0.6591(10) 0.4397(5) 0.073(4) Uani 0.3552(11) 1 d D U P B 2
H32A H 0.2484 0.6840 0.4281 0.088 Uiso 0.3552(11) 1 calc R . P B 2
H32B H 0.1644 0.6824 0.4347 0.088 Uiso 0.3552(11) 1 calc R . P B 2
C611 C 0.0557(4) 0.0367(4) 1.06585(17) 0.0418(15) Uani 1 1 d . . . . .
C403 C 0.3245(4) 0.2883(3) 0.82660(16) 0.0370(14) Uani 1 1 d D . . . .
C613 C 0.0573(6) -0.0793(4) 1.0650(2) 0.058(2) Uani 1 1 d . . . . .
C407 C 0.3936(4) 0.2592(3) 0.83951(17) 0.0552(19) Uani 1 1 d D U . . .
C615 C 0.0306(5) 0.1000(4) 1.0801(2) 0.0512(18) Uani 1 1 d . . . . .
C217 C 0.4325(12) 0.3916(8) 0.5440(6) 0.097(4) Uani 0.6448(11) 1 d D U P B 1
H21C H 0.4709 0.3994 0.5273 0.116 Uiso 0.6448(11) 1 calc R . P B 1
H21D H 0.4542 0.3653 0.5621 0.116 Uiso 0.6448(11) 1 calc R . P B 1
C617 C 0.2389(4) 0.0484(3) 0.99364(15) 0.0353(13) Uani 1 1 d . . . . .
C219 C 0.4218(10) 0.3075(11) 0.5068(6) 0.110(4) Uani 0.6448(11) 1 d D U P B 1
H21E H 0.4466 0.3317 0.4888 0.132 Uiso 0.6448(11) 1 calc R . P B 1
H21F H 0.4572 0.2823 0.5200 0.132 Uiso 0.6448(11) 1 calc R . P B 1
C619 C 0.3123(4) 0.1286(4) 0.96414(17) 0.0424(15) Uani 1 1 d . . . . .
C221 C 0.3009(8) 0.2798(8) 0.4708(3) 0.107(4) Uani 1 1 d D U . . .
H22O H 0.2826 0.2370 0.4629 0.129 Uiso 1 1 calc R . . . .
H22P H 0.2614 0.3010 0.4833 0.129 Uiso 1 1 calc R . . . .
C621 C 0.3105(4) 0.1300(3) 1.02325(17) 0.0387(14) Uani 1 1 d . . . . .
C223 C 0.2539(10) 0.3264(7) 0.4169(4) 0.115(4) Uani 1 1 d D U . . .
H22Q H 0.2503 0.2858 0.4036 0.138 Uiso 1 1 calc R . . . .
H22R H 0.2083 0.3320 0.4293 0.138 Uiso 1 1 calc R . . . .
C623 C 0.3373(5) 0.1554(5) 0.9312(2) 0.054(2) Uani 1 1 d . . . . .
C225 C 0.2299(8) 0.4479(5) 0.4018(3) 0.094(3) Uani 1 1 d D U . . .
H22S H 0.1771 0.4425 0.3990 0.113 Uiso 1 1 calc R . . . .
H22T H 0.2386 0.4578 0.4255 0.113 Uiso 1 1 calc R . . . .
C625 C 0.2457(5) -0.0774(3) 0.99281(17) 0.0425(15) Uani 1 1 d . . . . .
C227 C 0.2123(7) 0.5682(5) 0.3869(2) 0.076(3) Uani 1 1 d D U . . .
H22U H 0.1631 0.5616 0.3779 0.092 Uiso 1 1 calc R . . . .
H22V H 0.2357 0.6020 0.3730 0.092 Uiso 1 1 calc R . . . .
C627 C 0.3331(5) -0.1413(4) 0.9601(2) 0.055(2) Uani 1 1 d . . . . .
C229 C 0.2730(7) 0.6185(8) 0.4362(3) 0.064(3) Uani 0.6448(11) 1 d D U P B 1
H22W H 0.2960 0.6508 0.4212 0.076 Uiso 0.6448(11) 1 calc R . P B 1
H22X H 0.3063 0.5809 0.4385 0.076 Uiso 0.6448(11) 1 calc R . P B 1
C629 C 0.3226(5) -0.1629(4) 1.0172(2) 0.063(2) Uani 1 1 d D . . . .
C307 C 0.4500(11) 0.5236(8) 0.5743(8) 0.067(4) Uani 0.3552(11) 1 d D U P B 2
H30C H 0.4754 0.5009 0.5926 0.080 Uiso 0.3552(11) 1 calc R . P B 2
H30D H 0.4831 0.5239 0.5550 0.080 Uiso 0.3552(11) 1 calc R . P B 2
C631 C 0.3639(7) -0.1540(5) 0.9260(4) 0.082(3) Uani 1 1 d . . . . .
C309 C 0.3304(11) 0.4494(10) 0.6032(4) 0.078(4) Uani 0.3552(11) 1 d D U P B 2
C311 C 0.2620(17) 0.4076(17) 0.5975(8) 0.099(8) Uani 0.3552(11) 1 d D U P B 2
H31O H 0.2714 0.3753 0.5800 0.148 Uiso 0.3552(11) 1 calc GR . P B 2
H31P H 0.2221 0.4361 0.5907 0.148 Uiso 0.3552(11) 1 calc GR . P B 2
H31Q H 0.2491 0.3850 0.6181 0.148 Uiso 0.3552(11) 1 calc GR . P B 2
C313 C 0.3797(9) 0.7007(8) 0.4831(4) 0.061(4) Uani 0.3552(11) 1 d D U P B 2
C207 C 0.4729(8) 0.5267(5) 0.5815(4) 0.066(3) Uani 0.6448(11) 1 d D U P B 1
H20A H 0.4863 0.5095 0.6036 0.079 Uiso 0.6448(11) 1 calc R . P B 1
H20B H 0.5169 0.5292 0.5676 0.079 Uiso 0.6448(11) 1 calc R . P B 1
C315 C 0.4061(14) 0.6688(13) 0.4503(5) 0.088(7) Uani 0.3552(11) 1 d D U P B 2
H31R H 0.3751 0.6830 0.4319 0.132 Uiso 0.3552(11) 1 calc GR . P B 2
H31S H 0.4040 0.6211 0.4523 0.132 Uiso 0.3552(11) 1 calc GR . P B 2
H31T H 0.4560 0.6824 0.4459 0.132 Uiso 0.3552(11) 1 calc GR . P B 2
C208 C 0.3050(8) 0.6833(9) 0.5357(3) 0.057(3) Uani 0.6448(11) 1 d D U P B 1
H20C H 0.2991 0.7311 0.5328 0.069 Uiso 0.6448(11) 1 calc R . P B 1
H20D H 0.2566 0.6642 0.5397 0.069 Uiso 0.6448(11) 1 calc R . P B 1
C317 C 0.4401(14) 0.4045(11) 0.5572(10) 0.082(4) Uani 0.3552(11) 1 d D U P B 2
H31U H 0.4780 0.4218 0.5422 0.099 Uiso 0.3552(11) 1 calc R . P B 2
H31V H 0.4633 0.3977 0.5791 0.099 Uiso 0.3552(11) 1 calc R . P B 2
C209 C 0.3414(8) 0.4517(6) 0.5954(3) 0.079(3) Uani 0.6448(11) 1 d D U P B 1
C319 C 0.377(3) 0.3297(13) 0.5130(10) 0.103(5) Uani 0.3552(11) 1 d D U P B 2
H31W H 0.3994 0.3591 0.4964 0.123 Uiso 0.3552(11) 1 calc R . P B 2
H31X H 0.3290 0.3490 0.5181 0.123 Uiso 0.3552(11) 1 calc R . P B 2
C210 C 0.2978(8) 0.5123(8) 0.6059(4) 0.086(5) Uani 0.6448(11) 1 d D U P B 1
H21G H 0.3307 0.5462 0.6141 0.129 Uiso 0.6448(11) 1 calc GR . P B 1
H21H H 0.2639 0.5002 0.6236 0.129 Uiso 0.6448(11) 1 calc GR . P B 1
H21I H 0.2709 0.5292 0.5868 0.129 Uiso 0.6448(11) 1 calc GR . P B 1
C330 C 0.2231(12) 0.6709(13) 0.4759(5) 0.061(4) Uani 0.3552(11) 1 d D U P B 2
H33A H 0.1830 0.6483 0.4874 0.073 Uiso 0.3552(11) 1 calc R . P B 2
H33B H 0.2144 0.7183 0.4791 0.073 Uiso 0.3552(11) 1 calc R . P B 2
C211 C 0.2879(10) 0.3988(9) 0.5831(5) 0.104(6) Uani 0.6448(11) 1 d D U P B 1
H21J H 0.2774 0.4059 0.5595 0.156 Uiso 0.6448(11) 1 calc GR . P B 1
H21K H 0.2430 0.4017 0.5959 0.156 Uiso 0.6448(11) 1 calc GR . P B 1
H21L H 0.3093 0.3553 0.5861 0.156 Uiso 0.6448(11) 1 calc GR . P B 1
C402 C 0.3278(4) 0.3341(3) 0.80084(17) 0.0346(13) Uani 1 1 d . . . . .
H402 H 0.3735 0.3468 0.7922 0.042 Uiso 1 1 calc R . . . .
C212 C 0.3810(12) 0.4251(10) 0.6261(3) 0.094(6) Uani 0.6448(11) 1 d D U P B 1
H21M H 0.4025 0.3825 0.6208 0.141 Uiso 0.6448(11) 1 calc GR . P B 1
H21N H 0.3467 0.4200 0.6444 0.141 Uiso 0.6448(11) 1 calc GR . P B 1
H21O H 0.4191 0.4558 0.6327 0.141 Uiso 0.6448(11) 1 calc GR . P B 1
C404 C 0.2595(4) 0.2681(3) 0.83998(17) 0.0417(15) Uani 1 1 d . . . . .
H404 H 0.2578 0.2363 0.8572 0.050 Uiso 1 1 calc R . . . .
C213 C 0.4044(6) 0.7153(6) 0.4849(3) 0.057(3) Uani 0.6448(11) 1 d D U P B 1
C406 C 0.1992(3) 0.3402(3) 0.80136(16) 0.0346(13) Uani 1 1 d . . . . .
H406 H 0.1551 0.3565 0.7927 0.042 Uiso 1 1 calc R . . . .
C214 C 0.4755(7) 0.7123(9) 0.5050(5) 0.091(5) Uani 0.6448(11) 1 d D U P B 1
H21P H 0.4723 0.7421 0.5240 0.136 Uiso 0.6448(11) 1 calc GR . P B 1
H21Q H 0.5158 0.7256 0.4907 0.136 Uiso 0.6448(11) 1 calc GR . P B 1
H21R H 0.4834 0.6675 0.5129 0.136 Uiso 0.6448(11) 1 calc GR . P B 1
C408 C 0.1263(5) 0.2740(6) 0.8411(3) 0.066(3) Uani 1 1 d . . . . .
C215 C 0.4245(11) 0.7098(10) 0.4477(3) 0.108(6) Uani 0.6448(11) 1 d D U P B 1
H21S H 0.4483 0.6677 0.4437 0.162 Uiso 0.6448(11) 1 calc GR . P B 1
H21T H 0.4574 0.7455 0.4418 0.162 Uiso 0.6448(11) 1 calc GR . P B 1
H21U H 0.3807 0.7127 0.4342 0.162 Uiso 0.6448(11) 1 calc GR . P B 1
C216 C 0.3707(9) 0.7831(5) 0.4909(5) 0.082(5) Uani 0.6448(11) 1 d D U P B 1
H21V H 0.3780 0.8106 0.4712 0.123 Uiso 0.6448(11) 1 calc GR . P B 1
H21W H 0.3938 0.8037 0.5102 0.123 Uiso 0.6448(11) 1 calc GR . P B 1
H21X H 0.3189 0.7783 0.4951 0.123 Uiso 0.6448(11) 1 calc GR . P B 1
C411 C 0.3562(5) 0.2877(4) 0.69189(19) 0.0533(19) Uani 1 1 d D . . . .
C2A C 0.3313(4) 0.4885(7) 0.4851(3) 0.046(2) Uani 0.6448(11) 1 d D U P B 1
C413 C 0.2330(4) 0.2961(3) 0.67658(17) 0.0471(17) Uani 1 1 d D . . . .
C2B C 0.3069(8) 0.4872(13) 0.4880(5) 0.053(3) Uani 0.3552(11) 1 d D U P B 2
C415 C 0.4287(7) 0.2569(5) 0.6876(2) 0.089(3) Uani 1 1 d D U . . .
C3A C 0.3973(4) 0.4918(6) 0.4780(3) 0.055(2) Uani 0.6448(11) 1 d D U P B 1
C417 C 0.3369(3) 0.4627(3) 0.75776(14) 0.0290(11) Uani 1 1 d . . . . .
C3B C 0.2454(6) 0.4978(9) 0.5001(4) 0.055(3) Uani 0.3552(11) 1 d D U P B 2
C419 C 0.4169(3) 0.5337(3) 0.78967(16) 0.0367(13) Uani 1 1 d D . . . .
C4A C 0.2588(4) 0.4648(5) 0.4876(2) 0.047(2) Uani 0.6448(11) 1 d D U P B 1
H4A H 0.2454 0.4301 0.4731 0.056 Uiso 0.6448(11) 1 calc R . P B 1
C421 C 0.4194(3) 0.5390(3) 0.73130(17) 0.0392(14) Uani 1 1 d D . . . .
C4B C 0.3618(8) 0.4741(11) 0.4639(5) 0.056(3) Uani 0.3552(11) 1 d D U P B 2
H4B H 0.3499 0.4435 0.4470 0.068 Uiso 0.3552(11) 1 calc R . P B 2
C423 C 0.4428(3) 0.5566(3) 0.8229(2) 0.0548(19) Uani 1 1 d D U . . .
C5A C 0.2089(5) 0.4867(6) 0.5082(3) 0.056(3) Uani 0.6448(11) 1 d D U P B 1
H5A H 0.2245 0.5191 0.5235 0.067 Uiso 0.6448(11) 1 calc R . P B 1
C425 C 0.1978(3) 0.4595(3) 0.75241(16) 0.0336(12) Uani 1 1 d . . . . .
C5B C 0.4271(8) 0.4996(11) 0.4624(6) 0.071(4) Uani 0.3552(11) 1 d D U P B 2
H5B H 0.4372 0.5322 0.4786 0.085 Uiso 0.3552(11) 1 calc R . P B 2
C427 C 0.1070(4) 0.5296(4) 0.7784(2) 0.0443(15) Uani 1 1 d . . . . .
C6A C 0.4671(7) 0.4874(6) 0.4597(3) 0.071(3) Uani 0.6448(11) 1 d D U P B 1
C429 C 0.1126(4) 0.5240(4) 0.7195(2) 0.0461(16) Uani 1 1 d . . . . .
C6B C 0.1706(9) 0.4801(8) 0.5101(4) 0.062(3) Uani 0.3552(11) 1 d D U P B 2
C431 C 0.0760(5) 0.5568(5) 0.8093(3) 0.062(2) Uani 1 1 d . . . . .
C7A C 0.5277(6) 0.5205(9) 0.4788(4) 0.085(4) Uani 0.6448(11) 1 d D U P B 1
H7AA H 0.5074 0.5540 0.4935 0.128 Uiso 0.6448(11) 1 calc GR . P B 1
H7AB H 0.5612 0.5410 0.4631 0.128 Uiso 0.6448(11) 1 calc GR . P B 1
H7AC H 0.5535 0.4878 0.4921 0.128 Uiso 0.6448(11) 1 calc GR . P B 1
C601 C 0.1343(4) -0.0201(3) 0.96121(15) 0.0371(14) Uani 1 1 d . . . . .
C7B C 0.1482(12) 0.5168(14) 0.5413(5) 0.084(6) Uani 0.3552(11) 1 d D U P B 2
H7BA H 0.1175 0.4887 0.5550 0.125 Uiso 0.3552(11) 1 calc GR . P B 2
H7BB H 0.1214 0.5563 0.5350 0.125 Uiso 0.3552(11) 1 calc GR . P B 2
H7BC H 0.1913 0.5293 0.5539 0.125 Uiso 0.3552(11) 1 calc GR . P B 2
C603 C 0.0523(5) 0.0335(5) 0.92233(18) 0.057(2) Uani 1 1 d D . . . .
C8A C 0.4885(9) 0.4158(7) 0.4551(5) 0.106(5) Uani 0.6448(11) 1 d D U P B 1
H8AA H 0.4723 0.3904 0.4744 0.159 Uiso 0.6448(11) 1 calc GR . P B 1
H8AB H 0.5410 0.4125 0.4531 0.159 Uiso 0.6448(11) 1 calc GR . P B 1
H8AC H 0.4658 0.3986 0.4349 0.159 Uiso 0.6448(11) 1 calc GR . P B 1
C606 C 0.1143(5) -0.0789(4) 0.94578(18) 0.0480(17) Uani 1 1 d . . . . .
H606 H 0.1343 -0.1186 0.9538 0.058 Uiso 1 1 calc R . . . .
C8B C 0.1174(10) 0.4961(14) 0.4826(6) 0.078(6) Uani 0.3552(11) 1 d D U P B 2
H8BA H 0.0736 0.4698 0.4855 0.117 Uiso 0.3552(11) 1 calc GR . P B 2
H8BB H 0.1392 0.4862 0.4610 0.117 Uiso 0.3552(11) 1 calc GR . P B 2
H8BC H 0.1049 0.5427 0.4835 0.117 Uiso 0.3552(11) 1 calc GR . P B 2
C608 C 0.0507(8) -0.1478(6) 0.9043(3) 0.082(3) Uani 1 1 d . . . . .
C9A C 0.4599(9) 0.5191(10) 0.4259(3) 0.103(5) Uani 0.6448(11) 1 d D U P B 1
H9AA H 0.4177 0.5011 0.4144 0.154 Uiso 0.6448(11) 1 calc GR . P B 1
H9AB H 0.5033 0.5103 0.4128 0.154 Uiso 0.6448(11) 1 calc GR . P B 1
H9AC H 0.4540 0.5665 0.4286 0.154 Uiso 0.6448(11) 1 calc GR . P B 1
C610 C 0.1049(4) 0.0377(3) 1.03964(16) 0.0385(14) Uani 1 1 d . . . . .
H610 H 0.1198 0.0788 1.0309 0.046 Uiso 1 1 calc R . . . .
C9B C 0.1659(14) 0.4069(9) 0.5172(7) 0.086(6) Uani 0.3552(11) 1 d D U P B 2
H9BA H 0.1584 0.3831 0.4964 0.129 Uiso 0.3552(11) 1 calc GR . P B 2
H9BB H 0.1254 0.3984 0.5323 0.129 Uiso 0.3552(11) 1 calc GR . P B 2
H9BC H 0.2109 0.3921 0.5276 0.129 Uiso 0.3552(11) 1 calc GR . P B 2
C612 C 0.0318(5) -0.0220(4) 1.07891(18) 0.0513(19) Uani 1 1 d . . . . .
H612 H -0.0012 -0.0229 1.0970 0.062 Uiso 1 1 calc R . . . .
C10A C 0.1304(7) 0.4675(6) 0.5107(3) 0.070(3) Uani 0.6448(11) 1 d D U P B 1
C614 C 0.1064(5) -0.0779(4) 1.03865(18) 0.0496(19) Uani 1 1 d . . . . .
H614 H 0.1222 -0.1180 1.0292 0.060 Uiso 1 1 calc R . . . .
C10B C 0.4879(9) 0.4847(9) 0.4388(5) 0.081(4) Uani 0.3552(11) 1 d D U P B 2
C616 C 0.0333(9) -0.1436(5) 1.0786(3) 0.088(4) Uani 1 1 d . . . . .
C11A C 0.1120(8) 0.4162(8) 0.4850(4) 0.095(5) Uani 0.6448(11) 1 d D U P B 1
H11A H 0.1159 0.4352 0.4628 0.143 Uiso 0.6448(11) 1 calc GR . P B 1
H11B H 0.0626 0.4007 0.4887 0.143 Uiso 0.6448(11) 1 calc GR . P B 1
H11C H 0.1456 0.3793 0.4870 0.143 Uiso 0.6448(11) 1 calc GR . P B 1
C618 C 0.2645(4) 0.0763(3) 0.96420(16) 0.0398(15) Uani 1 1 d . . . . .
H618 H 0.2486 0.0589 0.9436 0.048 Uiso 1 1 calc R . . . .
C11B C 0.5577(9) 0.4778(14) 0.4584(7) 0.083(6) Uani 0.3552(11) 1 d D U P B 2
H11D H 0.5467 0.4630 0.4810 0.124 Uiso 0.3552(11) 1 calc GR . P B 2
H11E H 0.5822 0.5203 0.4593 0.124 Uiso 0.3552(11) 1 calc GR . P B 2
H11F H 0.5890 0.4458 0.4474 0.124 Uiso 0.3552(11) 1 calc GR . P B 2
C620 C 0.3349(4) 0.1569(4) 0.99341(19) 0.0447(16) Uani 1 1 d . . . . .
H620 H 0.3662 0.1937 0.9933 0.054 Uiso 1 1 calc R . . . .
C12A C 0.1154(8) 0.4407(9) 0.5451(3) 0.088(4) Uani 0.6448(11) 1 d D U P B 1
H12A H 0.1555 0.4127 0.5521 0.132 Uiso 0.6448(11) 1 calc GR . P B 1
H12B H 0.0707 0.4151 0.5447 0.132 Uiso 0.6448(11) 1 calc GR . P B 1
H12C H 0.1101 0.4771 0.5608 0.132 Uiso 0.6448(11) 1 calc GR . P B 1
C622 C 0.2638(3) 0.0769(3) 1.02297(16) 0.0357(13) Uani 1 1 d . . . . .
H622 H 0.2481 0.0593 1.0436 0.043 Uiso 1 1 calc R . . . .
C12B C 0.4730(15) 0.4219(11) 0.4203(7) 0.089(8) Uani 0.3552(11) 1 d D U P B 2
H12D H 0.4948 0.3851 0.4323 0.133 Uiso 0.3552(11) 1 calc GR . P B 2
H12E H 0.4938 0.4245 0.3980 0.133 Uiso 0.3552(11) 1 calc GR . P B 2
H12F H 0.4208 0.4151 0.4187 0.133 Uiso 0.3552(11) 1 calc GR . P B 2
C624 C 0.3321(4) 0.1589(4) 1.05562(19) 0.0504(18) Uani 1 1 d . . . . .
C13A C 0.0844(7) 0.5278(8) 0.5049(4) 0.091(5) Uani 0.6448(11) 1 d D U P B 1
H13A H 0.0338 0.5175 0.5095 0.137 Uiso 0.6448(11) 1 calc GR . P B 1
H13B H 0.0894 0.5420 0.4817 0.137 Uiso 0.6448(11) 1 calc GR . P B 1
H13C H 0.1004 0.5631 0.5197 0.137 Uiso 0.6448(11) 1 calc GR . P B 1
C626 C 0.2810(5) -0.0928(4) 0.96286(19) 0.0464(16) Uani 1 1 d . . . . .
H626 H 0.2685 -0.0688 0.9435 0.056 Uiso 1 1 calc R . . . .
C13B C 0.4965(14) 0.5401(12) 0.4140(6) 0.085(7) Uani 0.3552(11) 1 d D U P B 2
H13D H 0.5235 0.5245 0.3946 0.128 Uiso 0.3552(11) 1 calc GR . P B 2
H13E H 0.5229 0.5763 0.4245 0.128 Uiso 0.3552(11) 1 calc GR . P B 2
H13F H 0.4488 0.5555 0.4070 0.128 Uiso 0.3552(11) 1 calc GR . P B 2
C628 C 0.3534(6) -0.1771(5) 0.9880(3) 0.065(2) Uani 1 1 d . . . . .
H628 H 0.3885 -0.2109 0.9864 0.078 Uiso 1 1 calc R . . . .
C630 C 0.2692(5) -0.1142(4) 1.0201(2) 0.0528(19) Uani 1 1 d . . . . .
H630 H 0.2484 -0.1060 1.0413 0.063 Uiso 1 1 calc R . . . .
C632 C 0.3412(5) -0.2022(4) 1.0474(3) 0.079(3) Uani 1 1 d D U . . .
C605 C 0.0670(5) -0.0815(5) 0.9195(2) 0.057(2) Uani 1 1 d . . . . .
B400 B 0.2685(4) 0.4116(4) 0.75542(17) 0.0316(14) Uani 1 1 d . . . . .
B600 B 0.1880(4) -0.0169(4) 0.99350(19) 0.0383(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.316(2) . ?
Rh1 P3 2.323(2) . ?
Rh1 N101 2.080(7) . ?
Rh1 C2 2.119(6) . ?
Rh1 C3 2.155(8) . ?
P2 C107 1.900(11) . ?
P2 C109 1.885(10) . ?
P2 C117 1.828(12) . ?
P3 C108 1.838(9) . ?
P3 C113 1.875(9) . ?
P3 C130 1.846(10) . ?
N101 C102 1.307(12) . ?
N101 C106 1.369(14) . ?
C2 C3 1.258(10) . ?
C2 C4 1.431(10) . ?
C3 C6 1.499(10) . ?
C4 C5 1.319(10) . ?
C5 C10 1.508(10) . ?
C6 C7 1.528(14) . ?
C6 C8 1.509(14) . ?
C6 C9 1.549(15) . ?
C10 C11 1.516(9) . ?
C10 C11C 1.520(10) . ?
C10 C12 1.518(9) . ?
C10 C12C 1.511(10) . ?
C10 C13 1.518(9) . ?
C10 C13C 1.512(10) . ?
C102 C103 1.433(16) . ?
C102 C107 1.508(18) . ?
C103 C104 1.29(2) . ?
C104 C105 1.391(19) . ?
C105 C106 1.371(15) . ?
C106 C108 1.477(15) . ?
C109 C110 1.527(19) . ?
C109 C111 1.515(16) . ?
C109 C112 1.534(16) . ?
C113 C114 1.525(15) . ?
C113 C115 1.548(14) . ?
C113 C116 1.514(17) . ?
C117 C118 1.556(18) . ?
C118 C119 1.493(17) . ?
C119 C120 1.523(17) . ?
C120 C121 1.551(19) . ?
C121 C122 1.496(17) . ?
C122 C123 1.501(15) . ?
C123 C124 1.536(15) . ?
C124 C125 1.509(16) . ?
C125 C126 1.529(16) . ?
C126 C127 1.529(19) . ?
C127 C128 1.542(17) . ?
C128 C129 1.527(13) . ?
C129 C130 1.502(14) . ?
Rh1A P2A 2.325(4) . ?
Rh1A P3A 2.316(3) . ?
Rh1A N201 2.046(4) . ?
Rh1A C2A 2.128(10) . ?
Rh1A C3A 2.149(11) . ?
Rh1B P2B 2.322(5) . ?
Rh1B P3B 2.319(7) . ?
Rh1B N201 2.147(4) . ?
Rh1B C2B 2.118(13) . ?
Rh1B C3B 2.150(14) . ?
P2A C217 1.876(14) . ?
P2A C207 1.838(12) . ?
P2A C209 1.852(13) . ?
P3A C230 1.867(11) . ?
P3A C208 1.830(12) . ?
P3A C213 1.853(12) . ?
P2B C308 1.833(15) . ?
P2B C313 1.852(15) . ?
P2B C330 1.886(15) . ?
P3B C307 1.832(15) . ?
P3B C309 1.855(15) . ?
P3B C317 1.911(15) . ?
F611 C616 1.273(14) . ?
F517 C424 1.377(10) . ?
F607 C615 1.322(12) . ?
F619 C631 1.335(14) . ?
F603 C607 1.292(10) . ?
F703 C607 1.281(10) . ?
F513 C423 1.278(9) . ?
F615 C623 1.322(11) . ?
F401 C407 1.265(8) . ?
F623 C632 1.344(10) . ?
F402 C407 1.354(9) . ?
F511 C416 1.310(10) . ?
F403 C407 1.326(9) . ?
F515 C423 1.346(9) . ?
F404 C408 1.336(14) . ?
F601 C607 1.294(10) . ?
F405 C408 1.295(11) . ?
F605 C608 1.319(15) . ?
F406 C408 1.284(14) . ?
F609 C615 1.310(11) . ?
F407 C415 1.319(10) . ?
F613 C623 1.303(12) . ?
F408 C415 1.340(11) . ?
F617 C624 1.324(11) . ?
F409 C415 1.283(10) . ?
F621 C631 1.333(13) . ?
F410 C416 1.290(10) . ?
F701 C607 1.318(11) . ?
F411 C416 1.293(9) . ?
F723 C632 1.342(11) . ?
F412 C416 1.346(10) . ?
F512 C416 1.352(10) . ?
F413 C423 1.292(9) . ?
F514 C423 1.330(9) . ?
F414 C423 1.310(8) . ?
F516 C424 1.277(9) . ?
F415 C423 1.358(8) . ?
F518 C424 1.335(9) . ?
F416 C424 1.274(8) . ?
F602 C607 1.355(10) . ?
F417 C424 1.355(8) . ?
F604 C608 1.316(17) . ?
F418 C424 1.355(8) . ?
F606 C608 1.296(15) . ?
F419 C431 1.317(13) . ?
F608 C615 1.301(11) . ?
F420 C431 1.315(14) . ?
F610 C616 1.322(16) . ?
F421 C431 1.329(11) . ?
F612 C616 1.350(19) . ?
F422 C432 1.363(12) . ?
F614 C623 1.327(12) . ?
F423 C432 1.322(12) . ?
F616 C624 1.325(10) . ?
F424 C432 1.325(12) . ?
F618 C624 1.324(11) . ?
F501 C407 1.272(9) . ?
F620 C631 1.355(17) . ?
F502 C407 1.370(9) . ?
F622 C632 1.299(9) . ?
F503 C407 1.299(9) . ?
F624 C632 1.304(10) . ?
F507 C415 1.322(11) . ?
F702 C607 1.348(10) . ?
F508 C415 1.323(11) . ?
F722 C632 1.304(11) . ?
F509 C415 1.290(11) . ?
F724 C632 1.308(11) . ?
F510 C416 1.281(10) . ?
N201 C206 1.3900 . ?
N201 C202 1.3900 . ?
C206 C205 1.3900 . ?
C206 C308 1.499(13) . ?
C206 C208 1.483(11) . ?
C205 C204 1.3900 . ?
C204 C203 1.3900 . ?
C203 C202 1.3900 . ?
C202 C307 1.491(13) . ?
C202 C207 1.497(11) . ?
C410 C409 1.416(11) . ?
C410 C411 1.380(11) . ?
C318 C317 1.510(11) . ?
C318 C319 1.509(11) . ?
C226 C225 1.492(10) . ?
C226 C227 1.490(10) . ?
C412 C411 1.393(12) . ?
C412 C413 1.364(12) . ?
C218 C217 1.515(11) . ?
C218 C219 1.497(11) . ?
C414 C409 1.386(10) . ?
C414 C413 1.412(10) . ?
C310 C309 1.538(12) . ?
C416 C413 1.494(13) . ?
C405 C404 1.376(11) . ?
C405 C406 1.391(10) . ?
C405 C408 1.495(11) . ?
C418 C417 1.400(9) . ?
C418 C419 1.398(9) . ?
C222 C221 1.483(10) . ?
C222 C223 1.513(10) . ?
C420 C419 1.371(10) . ?
C420 C421 1.379(10) . ?
C230 C229 1.510(10) . ?
C422 C417 1.393(8) . ?
C422 C421 1.387(9) . ?
C314 C313 1.542(12) . ?
C424 C421 1.491(10) . ?
C401 C402 1.405(9) . ?
C401 C406 1.410(9) . ?
C401 B400 1.643(9) . ?
C426 C425 1.392(10) . ?
C426 C427 1.395(10) . ?
C409 B400 1.652(10) . ?
C428 C427 1.386(11) . ?
C428 C429 1.390(12) . ?
C220 C219 1.482(11) . ?
C220 C221 1.494(10) . ?
C220 C319 1.510(11) . ?
C430 C425 1.399(9) . ?
C430 C429 1.384(10) . ?
C224 C223 1.499(10) . ?
C224 C225 1.495(10) . ?
C432 C429 1.487(11) . ?
C228 C329 1.500(11) . ?
C228 C227 1.490(9) . ?
C228 C229 1.483(10) . ?
C602 C601 1.393(11) . ?
C602 C603 1.390(10) . ?
C604 C603 1.383(13) . ?
C604 C605 1.370(15) . ?
C312 C309 1.544(12) . ?
C607 C603 1.495(15) . ?
C316 C313 1.543(12) . ?
C609 C610 1.385(10) . ?
C609 C614 1.395(10) . ?
C609 B600 1.658(10) . ?
C329 C330 1.498(11) . ?
C611 C615 1.488(11) . ?
C611 C610 1.395(10) . ?
C611 C612 1.382(11) . ?
C403 C407 1.505(10) . ?
C403 C402 1.399(9) . ?
C403 C404 1.382(10) . ?
C613 C612 1.380(13) . ?
C613 C614 1.398(11) . ?
C613 C616 1.491(13) . ?
C617 C618 1.397(9) . ?
C617 C622 1.394(9) . ?
C617 B600 1.634(10) . ?
C619 C623 1.508(10) . ?
C619 C618 1.388(11) . ?
C619 C620 1.377(11) . ?
C621 C620 1.396(10) . ?
C621 C622 1.389(10) . ?
C621 C624 1.485(10) . ?
C625 C626 1.407(11) . ?
C625 C630 1.401(10) . ?
C625 B600 1.635(11) . ?
C627 C631 1.509(16) . ?
C627 C626 1.388(12) . ?
C627 C628 1.391(14) . ?
C629 C628 1.340(14) . ?
C629 C630 1.407(13) . ?
C629 C632 1.495(14) . ?
C309 C311 1.546(12) . ?
C313 C315 1.551(12) . ?
C209 C210 1.540(11) . ?
C209 C211 1.548(11) . ?
C209 C212 1.538(11) . ?
C213 C214 1.547(11) . ?
C213 C215 1.544(11) . ?
C213 C216 1.539(11) . ?
C411 C415 1.493(15) . ?
C2A C3A 1.2577(15) . ?
C2A C4A 1.4310(15) . ?
C2B C3B 1.2580(15) . ?
C2B C4B 1.4308(15) . ?
C3A C6A 1.492(13) . ?
C417 B400 1.644(9) . ?
C3B C6B 1.489(15) . ?
C419 C423 1.494(10) . ?
C4A C5A 1.3190(15) . ?
C4B C5B 1.3186(15) . ?
C5A C10A 1.510(14) . ?
C425 B400 1.640(9) . ?
C5B C10B 1.505(15) . ?
C427 C431 1.478(12) . ?
C6A C7A 1.519(11) . ?
C6A C8A 1.525(11) . ?
C6A C9A 1.513(11) . ?
C6B C7B 1.517(11) . ?
C6B C8B 1.520(11) . ?
C6B C9B 1.526(11) . ?
C601 C606 1.401(10) . ?
C601 B600 1.638(10) . ?
C606 C605 1.373(12) . ?
C608 C605 1.518(14) . ?
C10A C11A 1.509(10) . ?
C10A C12A 1.515(10) . ?
C10A C13A 1.518(10) . ?
C10B C11B 1.520(11) . ?
C10B C12B 1.510(11) . ?
C10B C13B 1.518(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 161.16(9) . . ?
N101 Rh1 P2 80.5(2) . . ?
N101 Rh1 P3 81.7(2) . . ?
N101 Rh1 C2 161.3(3) . . ?
N101 Rh1 C3 164.5(3) . . ?
C2 Rh1 P2 98.37(19) . . ?
C2 Rh1 P3 96.56(19) . . ?
C2 Rh1 C3 34.2(3) . . ?
C3 Rh1 P2 99.6(2) . . ?
C3 Rh1 P3 99.2(2) . . ?
C107 P2 Rh1 91.6(4) . . ?
C109 P2 Rh1 121.8(4) . . ?
C109 P2 C107 103.2(5) . . ?
C117 P2 Rh1 123.5(4) . . ?
C117 P2 C107 102.3(6) . . ?
C117 P2 C109 107.9(6) . . ?
C108 P3 Rh1 93.9(3) . . ?
C108 P3 C113 101.6(4) . . ?
C108 P3 C130 102.6(5) . . ?
C113 P3 Rh1 126.5(3) . . ?
C130 P3 Rh1 119.0(3) . . ?
C130 P3 C113 106.9(4) . . ?
C102 N101 Rh1 121.2(7) . . ?
C102 N101 C106 120.1(8) . . ?
C106 N101 Rh1 118.7(6) . . ?
C3 C2 Rh1 74.4(4) . . ?
C3 C2 C4 162.0(7) . . ?
C4 C2 Rh1 123.4(5) . . ?
C2 C3 Rh1 71.3(4) . . ?
C2 C3 C6 161.6(8) . . ?
C6 C3 Rh1 126.5(5) . . ?
C5 C4 C2 125.5(7) . . ?
C4 C5 C10 128.4(6) . . ?
C3 C6 C7 110.0(8) . . ?
C3 C6 C8 112.1(7) . . ?
C3 C6 C9 106.0(7) . . ?
C7 C6 C9 109.4(9) . . ?
C8 C6 C7 110.7(9) . . ?
C8 C6 C9 108.5(9) . . ?
C5 C10 C11 111.0(6) . . ?
C5 C10 C11C 108.9(8) . . ?
C5 C10 C12 110.1(7) . . ?
C5 C10 C12C 109.8(8) . . ?
C5 C10 C13 108.9(6) . . ?
C5 C10 C13C 110.2(8) . . ?
C11 C10 C12 108.9(7) . . ?
C11 C10 C13 109.0(7) . . ?
C12 C10 C13 109.0(7) . . ?
C12C C10 C11C 109.3(8) . . ?
C12C C10 C13C 109.7(8) . . ?
C13C C10 C11C 109.0(8) . . ?
N101 C102 C103 119.6(11) . . ?
N101 C102 C107 114.3(9) . . ?
C103 C102 C107 126.0(10) . . ?
C104 C103 C102 120.4(11) . . ?
C103 C104 C105 120.7(13) . . ?
C106 C105 C104 118.3(13) . . ?
N101 C106 C105 120.8(10) . . ?
N101 C106 C108 116.1(8) . . ?
C105 C106 C108 123.1(11) . . ?
C102 C107 P2 108.8(7) . . ?
C106 C108 P3 110.9(7) . . ?
C110 C109 P2 110.2(8) . . ?
C110 C109 C112 110.2(11) . . ?
C111 C109 P2 108.8(8) . . ?
C111 C109 C110 108.3(10) . . ?
C111 C109 C112 108.5(10) . . ?
C112 C109 P2 110.8(9) . . ?
C114 C113 P3 109.2(7) . . ?
C114 C113 C115 107.4(9) . . ?
C115 C113 P3 110.1(6) . . ?
C116 C113 P3 111.8(8) . . ?
C116 C113 C114 111.9(10) . . ?
C116 C113 C115 106.3(10) . . ?
C118 C117 P2 120.4(8) . . ?
C119 C118 C117 116.3(10) . . ?
C118 C119 C120 117.1(10) . . ?
C119 C120 C121 114.2(10) . . ?
C122 C121 C120 114.4(10) . . ?
C121 C122 C123 114.0(9) . . ?
C122 C123 C124 114.0(9) . . ?
C125 C124 C123 114.1(8) . . ?
C124 C125 C126 113.6(9) . . ?
C125 C126 C127 112.5(10) . . ?
C126 C127 C128 117.7(10) . . ?
C129 C128 C127 115.1(11) . . ?
C130 C129 C128 113.6(9) . . ?
C129 C130 P3 117.5(7) . . ?
P3A Rh1A P2A 160.21(16) . . ?
N201 Rh1A P2A 80.7(2) . . ?
N201 Rh1A P3A 80.41(18) . . ?
N201 Rh1A C2A 158.9(3) . . ?
N201 Rh1A C3A 166.9(3) . . ?
C2A Rh1A P2A 99.3(4) . . ?
C2A Rh1A P3A 96.3(4) . . ?
C2A Rh1A C3A 34.20(13) . . ?
C3A Rh1A P2A 98.7(4) . . ?
C3A Rh1A P3A 101.0(4) . . ?
P3B Rh1B P2B 160.6(3) . . ?
N201 Rh1B P2B 83.3(2) . . ?
N201 Rh1B P3B 78.0(3) . . ?
N201 Rh1B C3B 170.0(4) . . ?
C2B Rh1B P2B 100.6(9) . . ?
C2B Rh1B P3B 94.4(9) . . ?
C2B Rh1B N201 155.5(4) . . ?
C2B Rh1B C3B 34.27(16) . . ?
C3B Rh1B P2B 96.9(6) . . ?
C3B Rh1B P3B 102.4(6) . . ?
C217 P2A Rh1A 113.2(8) . . ?
C207 P2A Rh1A 92.1(5) . . ?
C207 P2A C217 121.0(8) . . ?
C207 P2A C209 105.2(7) . . ?
C209 P2A Rh1A 122.0(5) . . ?
C209 P2A C217 104.0(9) . . ?
C230 P3A Rh1A 119.2(4) . . ?
C208 P3A Rh1A 95.7(5) . . ?
C208 P3A C230 100.9(6) . . ?
C208 P3A C213 100.4(7) . . ?
C213 P3A Rh1A 124.8(4) . . ?
C213 P3A C230 108.9(5) . . ?
C308 P2B Rh1B 85.3(10) . . ?
C308 P2B C313 108.7(12) . . ?
C308 P2B C330 106.4(9) . . ?
C313 P2B Rh1B 123.2(6) . . ?
C313 P2B C330 105.7(10) . . ?
C330 P2B Rh1B 123.0(9) . . ?
C307 P3B Rh1B 93.8(9) . . ?
C307 P3B C309 105.1(13) . . ?
C307 P3B C317 85.2(11) . . ?
C309 P3B Rh1B 123.6(8) . . ?
C309 P3B C317 100.6(14) . . ?
C317 P3B Rh1B 134.1(13) . . ?
C206 N201 Rh1A 124.5(3) . . ?
C206 N201 Rh1B 107.0(3) . . ?
C206 N201 C202 120.0 . . ?
C202 N201 Rh1A 114.5(3) . . ?
C202 N201 Rh1B 131.0(3) . . ?
N201 C206 C308 118.7(11) . . ?
N201 C206 C208 110.7(7) . . ?
C205 C206 N201 120.0 . . ?
C205 C206 C308 120.7(10) . . ?
C205 C206 C208 128.7(7) . . ?
C204 C205 C206 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C203 C202 120.0 . . ?
N201 C202 C307 99.0(11) . . ?
N201 C202 C207 118.2(6) . . ?
C203 C202 N201 120.0 . . ?
C203 C202 C307 140.2(12) . . ?
C203 C202 C207 121.7(6) . . ?
C411 C410 C409 122.2(7) . . ?
C319 C318 C317 121(3) . . ?
C227 C226 C225 117.6(11) . . ?
C413 C412 C411 118.6(7) . . ?
C219 C218 C217 98.8(15) . . ?
C409 C414 C413 122.9(7) . . ?
F511 C416 F512 102.4(8) . . ?
F511 C416 C413 113.8(7) . . ?
F410 C416 F411 109.8(9) . . ?
F410 C416 F412 104.8(9) . . ?
F410 C416 C413 113.9(8) . . ?
F411 C416 F412 104.0(8) . . ?
F411 C416 C413 113.6(8) . . ?
F412 C416 C413 109.9(7) . . ?
F512 C416 C413 110.0(7) . . ?
F510 C416 F511 107.8(9) . . ?
F510 C416 F512 105.1(8) . . ?
F510 C416 C413 116.5(8) . . ?
C404 C405 C406 121.6(7) . . ?
C404 C405 C408 118.8(7) . . ?
C406 C405 C408 119.5(7) . . ?
C419 C418 C417 121.4(6) . . ?
C221 C222 C223 114.8(13) . . ?
C419 C420 C421 117.6(6) . . ?
C229 C230 P3A 114.9(9) . . ?
C421 C422 C417 121.9(6) . . ?
F517 C424 C421 110.3(7) . . ?
F516 C424 F517 104.1(8) . . ?
F516 C424 F518 108.8(9) . . ?
F516 C424 C421 118.2(8) . . ?
F518 C424 F517 99.7(8) . . ?
F518 C424 C421 113.8(7) . . ?
F416 C424 F417 107.4(7) . . ?
F416 C424 F418 106.3(7) . . ?
F416 C424 C421 117.4(7) . . ?
F417 C424 F418 100.0(6) . . ?
F417 C424 C421 112.4(6) . . ?
F418 C424 C421 111.8(6) . . ?
C402 C401 C406 116.0(6) . . ?
C402 C401 B400 121.0(5) . . ?
C406 C401 B400 122.8(5) . . ?
C425 C426 C427 122.6(7) . . ?
C410 C409 B400 119.6(6) . . ?
C414 C409 C410 115.1(6) . . ?
C414 C409 B400 125.0(6) . . ?
C427 C428 C429 117.7(6) . . ?
C219 C220 C221 132.8(17) . . ?
C221 C220 C319 107.8(18) . . ?
C429 C430 C425 123.1(7) . . ?
C225 C224 C223 120.1(13) . . ?
F422 C432 C429 111.6(9) . . ?
F423 C432 F422 104.5(8) . . ?
F423 C432 F424 109.3(10) . . ?
F423 C432 C429 112.2(7) . . ?
F424 C432 F422 104.5(8) . . ?
F424 C432 C429 114.1(7) . . ?
C227 C228 C329 141.2(14) . . ?
C229 C228 C227 114.5(11) . . ?
C603 C602 C601 122.5(8) . . ?
C206 C308 P2B 108.4(10) . . ?
C605 C604 C603 118.6(7) . . ?
F603 C607 F601 109.9(9) . . ?
F603 C607 F602 102.9(8) . . ?
F603 C607 C603 115.3(9) . . ?
F703 C607 F701 107.5(10) . . ?
F703 C607 F702 104.7(10) . . ?
F703 C607 C603 116.9(9) . . ?
F601 C607 F602 103.3(9) . . ?
F601 C607 C603 113.7(8) . . ?
F701 C607 F702 102.1(9) . . ?
F701 C607 C603 113.7(9) . . ?
F602 C607 C603 110.5(7) . . ?
F702 C607 C603 110.6(8) . . ?
C610 C609 C614 116.4(6) . . ?
C610 C609 B600 121.4(6) . . ?
C614 C609 B600 121.9(6) . . ?
C330 C329 C228 129(2) . . ?
C610 C611 C615 118.9(7) . . ?
C612 C611 C615 120.4(7) . . ?
C612 C611 C610 120.7(7) . . ?
C402 C403 C407 118.8(6) . . ?
C404 C403 C407 119.3(5) . . ?
C404 C403 C402 121.8(6) . . ?
C612 C613 C614 120.9(7) . . ?
C612 C613 C616 119.7(8) . . ?
C614 C613 C616 119.4(9) . . ?
F401 C407 F402 106.6(8) . . ?
F401 C407 F403 109.1(8) . . ?
F401 C407 C403 117.1(6) . . ?
F402 C407 C403 110.1(6) . . ?
F403 C407 F402 100.2(7) . . ?
F403 C407 C403 112.4(6) . . ?
F501 C407 F502 103.2(8) . . ?
F501 C407 F503 110.1(9) . . ?
F501 C407 C403 116.8(8) . . ?
F502 C407 C403 109.4(7) . . ?
F503 C407 F502 101.3(8) . . ?
F503 C407 C403 114.3(7) . . ?
F607 C615 C611 112.9(7) . . ?
F609 C615 F607 105.3(9) . . ?
F609 C615 C611 114.1(7) . . ?
F608 C615 F607 104.2(9) . . ?
F608 C615 F609 105.9(9) . . ?
F608 C615 C611 113.5(7) . . ?
C218 C217 P2A 118.1(14) . . ?
C618 C617 B600 121.7(6) . . ?
C622 C617 C618 115.8(6) . . ?
C622 C617 B600 122.3(5) . . ?
C220 C219 C218 94.0(14) . . ?
C618 C619 C623 118.5(7) . . ?
C620 C619 C623 120.4(7) . . ?
C620 C619 C618 121.0(6) . . ?
C222 C221 C220 118.3(14) . . ?
C620 C621 C624 120.7(7) . . ?
C622 C621 C620 120.2(6) . . ?
C622 C621 C624 119.1(6) . . ?
C224 C223 C222 110.6(13) . . ?
F615 C623 F614 106.4(8) . . ?
F615 C623 C619 112.5(7) . . ?
F613 C623 F615 109.0(9) . . ?
F613 C623 F614 104.6(8) . . ?
F613 C623 C619 111.6(7) . . ?
F614 C623 C619 112.3(8) . . ?
C226 C225 C224 117.7(11) . . ?
C626 C625 B600 119.2(6) . . ?
C630 C625 C626 114.0(7) . . ?
C630 C625 B600 126.6(7) . . ?
C226 C227 C228 119.7(10) . . ?
C626 C627 C631 117.3(8) . . ?
C626 C627 C628 120.0(9) . . ?
C628 C627 C631 122.7(9) . . ?
C228 C229 C230 112.6(10) . . ?
C628 C629 C630 121.7(8) . . ?
C628 C629 C632 119.8(8) . . ?
C630 C629 C632 118.3(8) . . ?
C202 C307 P3B 119.6(13) . . ?
F619 C631 F620 104.5(11) . . ?
F619 C631 C627 112.5(9) . . ?
F621 C631 F619 107.7(10) . . ?
F621 C631 F620 107.4(11) . . ?
F621 C631 C627 113.3(11) . . ?
F620 C631 C627 111.0(10) . . ?
C310 C309 P3B 111.1(9) . . ?
C310 C309 C312 108.2(10) . . ?
C310 C309 C311 107.9(10) . . ?
C312 C309 P3B 110.8(9) . . ?
C312 C309 C311 107.8(9) . . ?
C311 C309 P3B 110.8(9) . . ?
C314 C313 P2B 111.4(9) . . ?
C314 C313 C316 108.2(10) . . ?
C314 C313 C315 107.5(10) . . ?
C316 C313 P2B 111.9(9) . . ?
C316 C313 C315 106.8(9) . . ?
C315 C313 P2B 110.9(9) . . ?
C202 C207 P2A 107.2(8) . . ?
C206 C208 P3A 112.2(8) . . ?
C318 C317 P3B 124(2) . . ?
C210 C209 P2A 110.6(8) . . ?
C210 C209 C211 108.2(9) . . ?
C211 C209 P2A 110.1(8) . . ?
C212 C209 P2A 111.2(8) . . ?
C212 C209 C210 108.2(9) . . ?
C212 C209 C211 108.4(9) . . ?
C318 C319 C220 127(2) . . ?
C329 C330 P2B 129(2) . . ?
C403 C402 C401 121.1(6) . . ?
C405 C404 C403 117.6(6) . . ?
C214 C213 P3A 110.7(8) . . ?
C215 C213 P3A 111.2(8) . . ?
C215 C213 C214 107.2(8) . . ?
C216 C213 P3A 111.7(8) . . ?
C216 C213 C214 107.4(9) . . ?
C216 C213 C215 108.4(9) . . ?
C405 C406 C401 121.7(6) . . ?
F404 C408 C405 111.7(8) . . ?
F405 C408 F404 102.8(10) . . ?
F405 C408 C405 114.7(8) . . ?
F406 C408 F404 101.8(10) . . ?
F406 C408 F405 110.0(10) . . ?
F406 C408 C405 114.4(9) . . ?
C410 C411 C412 121.0(8) . . ?
C410 C411 C415 119.2(7) . . ?
C412 C411 C415 119.8(6) . . ?
C3A C2A Rh1A 73.8(7) . . ?
C3A C2A C4A 161.2(12) . . ?
C4A C2A Rh1A 122.8(7) . . ?
C412 C413 C414 120.2(7) . . ?
C412 C413 C416 120.3(6) . . ?
C414 C413 C416 119.5(7) . . ?
C3B C2B Rh1B 74.2(8) . . ?
C3B C2B C4B 159.7(19) . . ?
C4B C2B Rh1B 122.1(11) . . ?
F407 C415 F408 103.3(9) . . ?
F407 C415 C411 112.5(8) . . ?
F408 C415 C411 110.1(8) . . ?
F409 C415 F407 107.2(9) . . ?
F409 C415 F408 107.3(9) . . ?
F409 C415 C411 115.5(8) . . ?
F507 C415 F508 104.8(10) . . ?
F507 C415 C411 111.8(9) . . ?
F508 C415 C411 111.0(10) . . ?
F509 C415 F507 106.5(10) . . ?
F509 C415 F508 106.5(10) . . ?
F509 C415 C411 115.5(9) . . ?
C2A C3A Rh1A 72.0(6) . . ?
C2A C3A C6A 162.3(11) . . ?
C6A C3A Rh1A 125.0(7) . . ?
C418 C417 B400 122.1(5) . . ?
C422 C417 C418 116.0(6) . . ?
C422 C417 B400 121.6(5) . . ?
C2B C3B Rh1B 71.5(8) . . ?
C2B C3B C6B 155.1(18) . . ?
C6B C3B Rh1B 127.6(10) . . ?
C418 C419 C423 119.1(6) . . ?
C420 C419 C418 121.5(6) . . ?
C420 C419 C423 119.4(6) . . ?
C5A C4A C2A 126.0(10) . . ?
C420 C421 C422 121.6(6) . . ?
C420 C421 C424 119.2(6) . . ?
C422 C421 C424 119.2(6) . . ?
C5B C4B C2B 127.6(14) . . ?
F513 C423 F515 105.7(8) . . ?
F513 C423 F514 106.6(8) . . ?
F513 C423 C419 117.5(8) . . ?
F515 C423 C419 112.0(7) . . ?
F413 C423 F414 108.8(8) . . ?
F413 C423 F415 104.0(7) . . ?
F413 C423 C419 115.3(6) . . ?
F514 C423 F515 101.2(8) . . ?
F514 C423 C419 112.4(7) . . ?
F414 C423 F415 101.7(7) . . ?
F414 C423 C419 114.1(6) . . ?
F415 C423 C419 111.7(6) . . ?
C4A C5A C10A 129.0(9) . . ?
C426 C425 C430 115.0(6) . . ?
C426 C425 B400 121.6(6) . . ?
C430 C425 B400 123.1(6) . . ?
C4B C5B C10B 129.5(13) . . ?
C426 C427 C431 119.4(7) . . ?
C428 C427 C426 120.9(7) . . ?
C428 C427 C431 119.7(7) . . ?
C3A C6A C7A 111.3(8) . . ?
C3A C6A C8A 110.0(8) . . ?
C3A C6A C9A 109.9(8) . . ?
C7A C6A C8A 107.2(8) . . ?
C9A C6A C7A 109.2(8) . . ?
C9A C6A C8A 109.0(9) . . ?
C428 C429 C432 120.4(7) . . ?
C430 C429 C428 120.6(7) . . ?
C430 C429 C432 119.0(8) . . ?
C3B C6B C7B 111.0(9) . . ?
C3B C6B C8B 110.8(9) . . ?
C3B C6B C9B 110.0(9) . . ?
C7B C6B C8B 108.6(9) . . ?
C7B C6B C9B 108.3(9) . . ?
C8B C6B C9B 108.1(9) . . ?
F419 C431 F421 106.0(9) . . ?
F419 C431 C427 113.5(8) . . ?
F420 C431 F419 105.2(10) . . ?
F420 C431 F421 104.6(8) . . ?
F420 C431 C427 112.2(9) . . ?
F421 C431 C427 114.5(8) . . ?
C602 C601 C606 115.0(7) . . ?
C602 C601 B600 121.7(6) . . ?
C606 C601 B600 123.2(7) . . ?
C602 C603 C607 120.7(7) . . ?
C604 C603 C602 120.2(9) . . ?
C604 C603 C607 119.2(7) . . ?
C605 C606 C601 122.9(8) . . ?
F605 C608 C605 110.7(11) . . ?
F604 C608 F605 106.0(11) . . ?
F604 C608 C605 113.3(9) . . ?
F606 C608 F605 108.9(10) . . ?
F606 C608 F604 106.3(13) . . ?
F606 C608 C605 111.4(10) . . ?
C609 C610 C611 122.2(7) . . ?
C613 C612 C611 118.2(7) . . ?
C5A C10A C11A 110.7(8) . . ?
C5A C10A C12A 109.4(8) . . ?
C5A C10A C13A 108.6(8) . . ?
C11A C10A C12A 109.5(8) . . ?
C11A C10A C13A 109.4(8) . . ?
C12A C10A C13A 109.3(8) . . ?
C609 C614 C613 121.6(7) . . ?
C5B C10B C11B 109.2(9) . . ?
C5B C10B C12B 110.3(9) . . ?
C5B C10B C13B 110.0(9) . . ?
C12B C10B C11B 109.4(9) . . ?
C12B C10B C13B 109.3(9) . . ?
C13B C10B C11B 108.6(9) . . ?
F611 C616 F610 106.1(12) . . ?
F611 C616 F612 109.2(11) . . ?
F611 C616 C613 115.4(10) . . ?
F610 C616 F612 101.0(11) . . ?
F610 C616 C613 112.0(10) . . ?
F612 C616 C613 112.1(12) . . ?
C619 C618 C617 122.1(6) . . ?
C619 C620 C621 118.2(7) . . ?
C621 C622 C617 122.6(6) . . ?
F617 C624 F616 106.5(8) . . ?
F617 C624 F618 107.2(8) . . ?
F617 C624 C621 113.8(7) . . ?
F616 C624 C621 112.0(6) . . ?
F618 C624 F616 103.8(7) . . ?
F618 C624 C621 113.0(7) . . ?
C627 C626 C625 123.4(7) . . ?
C629 C628 C627 118.5(9) . . ?
C625 C630 C629 122.2(8) . . ?
F623 C632 C629 111.5(8) . . ?
F723 C632 C629 111.3(9) . . ?
F622 C632 F623 104.1(8) . . ?
F622 C632 F624 108.4(8) . . ?
F622 C632 C629 114.2(7) . . ?
F624 C632 F623 104.5(8) . . ?
F624 C632 C629 113.3(7) . . ?
F722 C632 F723 103.9(10) . . ?
F722 C632 F724 106.9(10) . . ?
F722 C632 C629 115.0(9) . . ?
F724 C632 F723 104.3(10) . . ?
F724 C632 C629 114.4(9) . . ?
C604 C605 C606 120.8(8) . . ?
C604 C605 C608 120.9(9) . . ?
C606 C605 C608 118.3(10) . . ?
C401 B400 C409 103.7(5) . . ?
C401 B400 C417 112.3(5) . . ?
C417 B400 C409 110.6(5) . . ?
C425 B400 C401 113.2(5) . . ?
C425 B400 C409 113.3(5) . . ?
C425 B400 C417 104.0(5) . . ?
C617 B600 C609 112.1(6) . . ?
C617 B600 C625 103.8(6) . . ?
C617 B600 C601 112.8(5) . . ?
C625 B600 C609 113.3(6) . . ?
C625 B600 C601 110.7(6) . . ?
C601 B600 C609 104.4(5) . . ?

_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 3.065
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(9)
2 0.026(9)

####################################################################### 
# 
# 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_0600abc20s
_database_code_depnum_ccdc_archive 'CCDC 2025830'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(cis-PNP-14)(CCHtBu)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0600abc20s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note   
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0600abc20s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        16% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0600abc20s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        36% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-07-23
_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         'C35 H63 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C67 H75 B F24 N P2 Rh'
_chemical_formula_weight         1525.94
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1438(6)
_cell_length_b                   13.3315(3)
_cell_length_c                   26.4445(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.030(3)
_cell_angle_gamma                90
_cell_volume                     7130.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      3.3360
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 6 -10 0.1231
-12 -4 3 0.0290
13 3 -1 0.0459
13 0 -13 0.0035
-13 0 13 0.0075
3 -6 10 0.2160

_exptl_crystal_recrystallization_method 
'Crystals grown from Et2O-SiMe4 at 278 K'
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7427 6.0106 -9.5390 -0.1648 0.9760 0.1423
-12.1254 -4.3128 2.7880 -0.0071 0.0952 -0.9954
12.5535 2.9903 -0.7396 0.0418 -0.3001 0.9530
13.1764 0.0345 -12.6835 0.6974 0.1232 0.7060
-13.1764 -0.0345 12.6835 -0.6974 -0.1232 -0.7060
2.9986 -5.9964 9.9977 0.1523 -1.0098 -0.1221

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        70.068
_diffrn_reflns_theta_max         70.068
_diffrn_reflns_theta_min         6.330
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00   30.00    --  -41.82 -57.00 -90.00  100
  2  ω    -66.00  33.00   1.00   30.00    --  -41.82  37.00-120.00   99
  3  ω   -117.00 -56.00   1.00   30.00    --  -41.82-156.00-142.00   61
  4  ω    -21.00  74.00   1.00   30.00    --   41.82 -77.00  30.00   95
  5  ω     97.00 178.00   1.00  130.00    --  107.00 125.00-120.00   81
  6  ω    103.00 178.00   1.00  130.00    --  107.00  77.00 -90.00   75
  7  ω     97.00 178.00   1.00  130.00    --  107.00 125.00 150.00   81
  8  ω    103.00 178.00   1.00  130.00    --  107.00  77.00-120.00   75
  9  ω     78.00 178.00   1.00  130.00    --  107.00  61.00 -30.00  100
 10  ω    103.00 178.00   1.00  130.00    --  107.00  77.00  30.00   75
 11  ω     31.00 140.00   1.00  130.00    --  107.00 -77.00 -90.00  109
 12  ω     78.00 178.00   1.00  130.00    --  107.00  61.00   0.00  100
 13  ω     31.00 140.00   1.00  130.00    --  107.00 -77.00  90.00  109
 14  ω     78.00 178.00   1.00  130.00    --  107.00  61.00 -60.00  100
 15  ω   -114.00 -45.00   1.00   30.00    --  -41.82 -57.00 120.00   69
;
_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      0.0190736000
_diffrn_orient_matrix_UB_12      -0.0748449000
_diffrn_orient_matrix_UB_13      -0.0353730000
_diffrn_orient_matrix_UB_21      -0.0413377000
_diffrn_orient_matrix_UB_22      0.0602083000
_diffrn_orient_matrix_UB_23      -0.0524955000
_diffrn_orient_matrix_UB_31      0.0610909000
_diffrn_orient_matrix_UB_32      0.0642070000
_diffrn_orient_matrix_UB_33      0.0079755000
_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                10003
_reflns_number_total             13524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (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         1.065
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         13524
_refine_ls_number_restraints     1299
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.165
_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)+(0.1419P)²+3.7266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2494
_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
 C129-C130 \\sim C128-C129 \\sim C127-C128 \\sim C127-C126 \\sim C125-C126
\\sim C125-C124 \\sim C123-
 C124 \\sim C122-C123 \\sim C121-C122 \\sim C121-C120 \\sim C119-C120 \\sim
C119-C118 \\sim C118-C117
 with sigma of 0.01
 C117-C119 \\sim C118-C120 \\sim C119-C121 \\sim C120-C122 \\sim C121-C123
\\sim C122-C124 \\sim C123-
 C125 \\sim C124-C126 \\sim C125-C127 \\sim C126-C128 \\sim C127-C129 \\sim
C128-C130
 with sigma of 0.01
 C217-C218 \\sim C218-C219 \\sim C219-C220 \\sim C220-C221 \\sim C221-C222
\\sim C223-C222 \\sim C224-
 C223 \\sim C224-C225 \\sim C225-C226 \\sim C226-C227 \\sim C227-C228 \\sim
C228-C229 \\sim C230-C229
 with sigma of 0.01
 C217-C219 \\sim C218-C220 \\sim C219-C221 \\sim C220-C222 \\sim C221-C223
\\sim C222-C224 \\sim C223-
 C225 \\sim C224-C226 \\sim C225-C227 \\sim C226-C228 \\sim C227-C229 \\sim
C228-C230
 with sigma of 0.01
 P3-C230 \\sim P3-C130 \\sim P2-C217 \\sim P2-C117
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C423-F413 \\sim C423-F414 \\sim C423-F415 \\sim C423-F513 \\sim C423-F514
\\sim C423-F515
 with sigma of 0.01
 F413-F414 \\sim F414-F415 \\sim F415-F413 \\sim F513-F514 \\sim F514-F515
\\sim F515-F513
 with sigma of 0.01
 C419-F413 \\sim C419-F414 \\sim C419-F415 \\sim C419-F513 \\sim C419-F514
\\sim C419-F515
 with sigma of 0.01
 C424-F416 \\sim C424-F417 \\sim C424-F418 \\sim C424-F516 \\sim C424-F517
\\sim C424-F518
 with sigma of 0.01
 F416-F417 \\sim F417-F418 \\sim F418-F416 \\sim F516-F517 \\sim F517-F518
\\sim F518-F516
 with sigma of 0.01
 C421-F416 \\sim C421-F417 \\sim C421-F418 \\sim C421-F516 \\sim C421-F517
\\sim C421-F518
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C130 \\sim C117 \\sim C129 \\sim C118 \\sim C124 \\sim C120 \\sim C128 \\sim
C123 \\sim C121 \\sim C122 \\sim C119 \\sim C125 \\sim C127 \\sim C126 \\sim
C218 \\sim C219 \\sim C228 \\sim C225 \\sim C227 \\sim C220 \\sim C221 \\sim
C222 \\sim C224 \\sim C226 \\sim C229 \\sim C217 \\sim C223 \\sim C230 \\sim
C423 \\sim F401 \\sim F402 \\sim F403 \\sim F404 \\sim F405 \\sim F406 \\sim
F407 \\sim F408 \\sim F409 \\sim F410 \\sim F411 \\sim F412 \\sim F413 \\sim
F414 \\sim F415 \\sim F416 \\sim F417 \\sim F418 \\sim F419 \\sim F420 \\sim
F421 \\sim F422 \\sim F423 \\sim F424 \\sim F510 \\sim F511 \\sim F512 \\sim
F513 \\sim F514 \\sim F515 \\sim F516 \\sim F517 \\sim F518: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C130) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C219) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C221) \\sim Ueq,
Uanis(C222) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C226) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C230) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(F401) \\sim Ueq,
Uanis(F402) \\sim Ueq, Uanis(F403) \\sim Ueq, Uanis(F404) \\sim Ueq,
Uanis(F405) \\sim Ueq, Uanis(F406) \\sim Ueq, Uanis(F407) \\sim Ueq,
Uanis(F408) \\sim Ueq, Uanis(F409) \\sim Ueq, Uanis(F410) \\sim Ueq,
Uanis(F411) \\sim Ueq, Uanis(F412) \\sim Ueq, Uanis(F413) \\sim Ueq,
Uanis(F414) \\sim Ueq, Uanis(F415) \\sim Ueq, Uanis(F416) \\sim Ueq,
Uanis(F417) \\sim Ueq, Uanis(F418) \\sim Ueq, Uanis(F419) \\sim Ueq,
Uanis(F420) \\sim Ueq, Uanis(F421) \\sim Ueq, Uanis(F422) \\sim Ueq,
Uanis(F423) \\sim Ueq, Uanis(F424) \\sim Ueq, Uanis(F510) \\sim Ueq,
Uanis(F511) \\sim Ueq, Uanis(F512) \\sim Ueq, Uanis(F513) \\sim Ueq,
Uanis(F514) \\sim Ueq, Uanis(F515) \\sim Ueq, Uanis(F516) \\sim Ueq,
Uanis(F517) \\sim Ueq, Uanis(F518) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C217)=Sof(H21A)=Sof(H21B)=Sof(C218)=Sof(H21C)=Sof(H21D)=Sof(C219)=
 Sof(H21E)=Sof(H21F)=Sof(C220)=Sof(H22A)=Sof(H22B)=Sof(C221)=Sof(H22C)=
 Sof(H22D)=Sof(C222)=Sof(H22E)=Sof(H22F)=Sof(C223)=Sof(H22G)=Sof(H22H)=
 Sof(C224)=Sof(H22I)=Sof(H22J)=Sof(C225)=Sof(H22K)=Sof(H22L)=Sof(C226)=
 Sof(H22M)=Sof(H22N)=Sof(C227)=Sof(H22O)=Sof(H22P)=Sof(C228)=Sof(H22Q)=
 Sof(H22R)=Sof(C229)=Sof(H22S)=Sof(H22T)=Sof(C230)=Sof(H23A)=Sof(H23B)=1-FVAR(1)
 Sof(C117)=Sof(H11S)=Sof(H11T)=Sof(C118)=Sof(H11U)=Sof(H11V)=Sof(C119)=
 Sof(H11W)=Sof(H11X)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12C)=
 Sof(H12D)=Sof(C122)=Sof(H12E)=Sof(H12F)=Sof(C123)=Sof(H12G)=Sof(H12H)=
 Sof(C124)=Sof(H12I)=Sof(H12J)=Sof(C125)=Sof(H12K)=Sof(H12L)=Sof(C126)=
 Sof(H12M)=Sof(H12N)=Sof(C127)=Sof(H12O)=Sof(H12P)=Sof(C128)=Sof(H12Q)=
 Sof(H12R)=Sof(C129)=Sof(H12S)=Sof(H12T)=Sof(C130)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Sof(F516)=Sof(F517)=Sof(F518)=1-FVAR(2)
 Sof(F416)=Sof(F417)=Sof(F418)=FVAR(2)
 Sof(F510)=Sof(F511)=Sof(F512)=1-FVAR(3)
 Sof(F410)=Sof(F411)=Sof(F412)=FVAR(3)
 Fixed Sof: F413(0.5) F414(0.5) F415(0.5) F513(0.5) F514(0.5) F515(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11S,H11T), C118(H11U,H11V), C119(H11W,
 H11X), C120(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H),
 C124(H12I,H12J), C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,
 H12R), C129(H12S,H12T), C130(H13A,H13B), C217(H21A,H21B), C218(H21C,H21D),
 C219(H21E,H21F), C220(H22A,H22B), C221(H22C,H22D), C222(H22E,H22F), C223(H22G,
 H22H), C224(H22I,H22J), C225(H22K,H22L), C226(H22M,H22N), C227(H22O,H22P),
 C228(H22Q,H22R), C229(H22S,H22T), C230(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C103(H103), C104(H104), C105(H105), C402(H402), C404(H404),
 C406(H406), C410(H410), C412(H412), C414(H414), C418(H418), C420(H420),
 C422(H422), C426(H426), C428(H428), C430(H430)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,H11K,H11L), C115(H11M,
 H11N,H11O), C116(H11P,H11Q,H11R)
;
_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 0.80572(2) 0.26875(3) 0.59326(2) 0.05495(16) Uani 1 1 d . . . . .
P2 P 0.69531(7) 0.23498(12) 0.55191(7) 0.0643(4) Uani 1 1 d D . . . .
P3 P 0.91443(7) 0.28117(11) 0.65071(6) 0.0589(3) Uani 1 1 d D . . . .
N101 N 0.8091(2) 0.1369(3) 0.63893(19) 0.0585(10) Uani 1 1 d . . . . .
C4 C 0.8057(3) 0.3839(4) 0.5562(3) 0.0640(13) Uani 1 1 d . . . . .
C5 C 0.8083(3) 0.4678(5) 0.5312(3) 0.0772(17) Uani 1 1 d . . . . .
H5 H 0.8170 0.5271 0.5530 0.093 Uiso 1 1 calc R . . . .
C6 C 0.7989(3) 0.4802(5) 0.4725(3) 0.0726(16) Uani 1 1 d . . . . .
C7 C 0.7852(4) 0.3792(6) 0.4435(3) 0.089(2) Uani 1 1 d . . . . .
H7A H 0.7462 0.3488 0.4460 0.133 Uiso 1 1 calc GR . . . .
H7B H 0.8235 0.3351 0.4613 0.133 Uiso 1 1 calc GR . . . .
H7C H 0.7770 0.3884 0.4045 0.133 Uiso 1 1 calc GR . . . .
C8 C 0.7409(4) 0.5505(7) 0.4427(4) 0.106(3) Uani 1 1 d . . . . .
H8A H 0.7010 0.5233 0.4449 0.160 Uiso 1 1 calc GR . . . .
H8B H 0.7339 0.5566 0.4038 0.160 Uiso 1 1 calc GR . . . .
H8C H 0.7506 0.6167 0.4603 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.8609(4) 0.5289(6) 0.4721(4) 0.093(2) Uani 1 1 d . . . . .
H9A H 0.8539 0.5446 0.4339 0.139 Uiso 1 1 calc GR . . . .
H9B H 0.8983 0.4825 0.4881 0.139 Uiso 1 1 calc GR . . . .
H9C H 0.8704 0.5908 0.4939 0.139 Uiso 1 1 calc GR . . . .
C102 C 0.7530(3) 0.0880(4) 0.6337(3) 0.0641(13) Uani 1 1 d . . . . .
C103 C 0.7542(4) 0.0085(4) 0.6677(3) 0.0743(16) Uani 1 1 d . . . . .
H103 H 0.7145 -0.0257 0.6627 0.089 Uiso 1 1 calc R . . . .
C104 C 0.8133(4) -0.0207(5) 0.7088(3) 0.090(2) Uani 1 1 d . . . . .
H104 H 0.8147 -0.0733 0.7334 0.108 Uiso 1 1 calc R . . . .
C105 C 0.8695(4) 0.0264(5) 0.7138(3) 0.085(2) Uani 1 1 d . . . . .
H105 H 0.9106 0.0057 0.7416 0.102 Uiso 1 1 calc R . . . .
C106 C 0.8678(3) 0.1045(4) 0.6787(3) 0.0668(14) Uani 1 1 d . . . . .
C107 C 0.6886(3) 0.1260(7) 0.5917(4) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.6600 0.1441 0.6109 0.120 Uiso 1 1 calc R . . . .
H10B H 0.6666 0.0709 0.5656 0.120 Uiso 1 1 calc R . . . .
C108 C 0.9298(3) 0.1539(5) 0.6807(3) 0.0789(18) Uani 1 1 d . . . . .
H10C H 0.9492 0.1121 0.6602 0.095 Uiso 1 1 calc R . . . .
H10D H 0.9624 0.1578 0.7197 0.095 Uiso 1 1 calc R . . . .
C109 C 0.6383(3) 0.3285(6) 0.5605(4) 0.085(2) Uani 1 1 d . . . . .
C110 C 0.6665(5) 0.3632(11) 0.6206(5) 0.141(5) Uani 1 1 d . . . . .
H11A H 0.6737 0.3050 0.6450 0.211 Uiso 1 1 calc GR . . . .
H11B H 0.6353 0.4094 0.6262 0.211 Uiso 1 1 calc GR . . . .
H11C H 0.7087 0.3977 0.6293 0.211 Uiso 1 1 calc GR . . . .
C111 C 0.6339(4) 0.4185(8) 0.5234(6) 0.144(5) Uani 1 1 d . . . . .
H11D H 0.6782 0.4469 0.5335 0.216 Uiso 1 1 calc GR . . . .
H11E H 0.6048 0.4694 0.5282 0.216 Uiso 1 1 calc GR . . . .
H11F H 0.6161 0.3968 0.4846 0.216 Uiso 1 1 calc GR . . . .
C112 C 0.5683(3) 0.2866(6) 0.5448(4) 0.090(2) Uani 1 1 d . . . . .
H11G H 0.5520 0.2577 0.5075 0.135 Uiso 1 1 calc GR . . . .
H11H H 0.5388 0.3409 0.5454 0.135 Uiso 1 1 calc GR . . . .
H11I H 0.5695 0.2345 0.5713 0.135 Uiso 1 1 calc GR . . . .
C113 C 0.9333(3) 0.3696(5) 0.7097(2) 0.0696(15) Uani 1 1 d . . . . .
C114 C 0.8895(4) 0.3391(7) 0.7393(3) 0.096(2) Uani 1 1 d . . . . .
H11J H 0.8435 0.3339 0.7123 0.144 Uiso 1 1 calc GR . . . .
H11K H 0.8928 0.3898 0.7671 0.144 Uiso 1 1 calc GR . . . .
H11L H 0.9042 0.2741 0.7574 0.144 Uiso 1 1 calc GR . . . .
C115 C 0.9144(4) 0.4754(5) 0.6856(3) 0.086(2) Uani 1 1 d . . . . .
H11M H 0.9411 0.4936 0.6652 0.129 Uiso 1 1 calc GR . . . .
H11N H 0.9226 0.5234 0.7157 0.129 Uiso 1 1 calc GR . . . .
H11O H 0.8674 0.4767 0.6604 0.129 Uiso 1 1 calc GR . . . .
C116 C 1.0071(3) 0.3663(6) 0.7497(3) 0.0840(19) Uani 1 1 d . . . . .
H11P H 1.0197 0.2972 0.7621 0.126 Uiso 1 1 calc GR . . . .
H11Q H 1.0145 0.4090 0.7818 0.126 Uiso 1 1 calc GR . . . .
H11R H 1.0340 0.3907 0.7306 0.126 Uiso 1 1 calc GR . . . .
C117 C 0.6567(5) 0.2086(8) 0.4780(3) 0.068(2) Uani 0.600(5) 1 d D U P A 1
H11S H 0.6100 0.1900 0.4680 0.082 Uiso 0.600(5) 1 calc R . P A 1
H11T H 0.6569 0.2709 0.4577 0.082 Uiso 0.600(5) 1 calc R . P A 1
C118 C 0.6884(6) 0.1283(9) 0.4593(4) 0.092(3) Uani 0.600(5) 1 d D U P A 1
H11U H 0.7362 0.1434 0.4727 0.110 Uiso 0.600(5) 1 calc R . P A 1
H11V H 0.6840 0.0646 0.4767 0.110 Uiso 0.600(5) 1 calc R . P A 1
C119 C 0.6619(7) 0.1136(10) 0.3995(4) 0.112(3) Uani 0.600(5) 1 d D U P A 1
H11W H 0.6131 0.1123 0.3859 0.134 Uiso 0.600(5) 1 calc R . P A 1
H11X H 0.6733 0.1740 0.3834 0.134 Uiso 0.600(5) 1 calc R . P A 1
C120 C 0.6808(7) 0.0276(10) 0.3763(6) 0.132(3) Uani 0.600(5) 1 d D U P A 1
H12A H 0.6407 -0.0118 0.3547 0.158 Uiso 0.600(5) 1 calc R . P A 1
H12B H 0.7101 -0.0155 0.4071 0.158 Uiso 0.600(5) 1 calc R . P A 1
C121 C 0.7154(7) 0.0516(15) 0.3401(6) 0.162(4) Uani 0.600(5) 1 d D U P A 1
H12C H 0.7104 -0.0063 0.3152 0.194 Uiso 0.600(5) 1 calc R . P A 1
H12D H 0.6928 0.1094 0.3165 0.194 Uiso 0.600(5) 1 calc R . P A 1
C122 C 0.7846(6) 0.0749(17) 0.3674(7) 0.155(4) Uani 0.600(5) 1 d D U P A 1
H12E H 0.7911 0.1079 0.4028 0.186 Uiso 0.600(5) 1 calc R . P A 1
H12F H 0.8083 0.0100 0.3771 0.186 Uiso 0.600(5) 1 calc R . P A 1
C123 C 0.8186(6) 0.1351(14) 0.3423(8) 0.156(4) Uani 0.600(5) 1 d D U P A 1
H12G H 0.8162 0.2058 0.3529 0.188 Uiso 0.600(5) 1 calc R . P A 1
H12H H 0.7938 0.1307 0.3017 0.188 Uiso 0.600(5) 1 calc R . P A 1
C124 C 0.8877(6) 0.1128(15) 0.3549(5) 0.154(4) Uani 0.600(5) 1 d D U P A 1
H12I H 0.8886 0.0546 0.3319 0.184 Uiso 0.600(5) 1 calc R . P A 1
H12J H 0.9061 0.1707 0.3425 0.184 Uiso 0.600(5) 1 calc R . P A 1
C125 C 0.9324(7) 0.0908(12) 0.4119(6) 0.147(3) Uani 0.600(5) 1 d D U P A 1
H12K H 0.9749 0.0681 0.4117 0.177 Uiso 0.600(5) 1 calc R . P A 1
H12L H 0.9138 0.0334 0.4245 0.177 Uiso 0.600(5) 1 calc R . P A 1
C126 C 0.9469(10) 0.1702(13) 0.4530(5) 0.133(3) Uani 0.600(5) 1 d D U P A 1
H12M H 0.9499 0.2338 0.4348 0.160 Uiso 0.600(5) 1 calc R . P A 1
H12N H 0.9082 0.1762 0.4626 0.160 Uiso 0.600(5) 1 calc R . P A 1
C127 C 1.0053(6) 0.1638(12) 0.5046(4) 0.119(3) Uani 0.600(5) 1 d D U P A 1
H12O H 1.0443 0.1713 0.4957 0.143 Uiso 0.600(5) 1 calc R . P A 1
H12P H 1.0069 0.0951 0.5193 0.143 Uiso 0.600(5) 1 calc R . P A 1
C128 C 1.0131(6) 0.2343(10) 0.5494(5) 0.101(3) Uani 0.600(5) 1 d D U P A 1
H12Q H 1.0083 0.3031 0.5342 0.121 Uiso 0.600(5) 1 calc R . P A 1
H12R H 1.0588 0.2279 0.5779 0.121 Uiso 0.600(5) 1 calc R . P A 1
C129 C 0.9679(6) 0.2240(9) 0.5771(5) 0.078(2) Uani 0.600(5) 1 d D U P A 1
H12S H 0.9695 0.1534 0.5892 0.093 Uiso 0.600(5) 1 calc R . P A 1
H12T H 0.9224 0.2368 0.5493 0.093 Uiso 0.600(5) 1 calc R . P A 1
C130 C 0.9798(6) 0.2889(9) 0.6251(5) 0.067(3) Uani 0.600(5) 1 d D U P A 1
H13A H 0.9835 0.3592 0.6147 0.080 Uiso 0.600(5) 1 calc R . P A 1
H13B H 1.0224 0.2699 0.6553 0.080 Uiso 0.600(5) 1 calc R . P A 1
C217 C 0.6694(8) 0.1629(12) 0.4869(5) 0.079(3) Uani 0.400(5) 1 d D U P A 2
H21A H 0.6269 0.1291 0.4801 0.094 Uiso 0.400(5) 1 calc R . P A 2
H21B H 0.6613 0.2104 0.4560 0.094 Uiso 0.400(5) 1 calc R . P A 2
C218 C 0.7183(9) 0.0852(13) 0.4863(6) 0.093(3) Uani 0.400(5) 1 d D U P A 2
H21C H 0.7610 0.1189 0.4937 0.112 Uiso 0.400(5) 1 calc R . P A 2
H21D H 0.7259 0.0372 0.5168 0.112 Uiso 0.400(5) 1 calc R . P A 2
C219 C 0.6977(8) 0.0277(14) 0.4330(7) 0.110(3) Uani 0.400(5) 1 d D U P A 2
H21E H 0.6649 -0.0237 0.4321 0.132 Uiso 0.400(5) 1 calc R . P A 2
H21F H 0.6754 0.0743 0.4018 0.132 Uiso 0.400(5) 1 calc R . P A 2
C220 C 0.7530(10) -0.0235(14) 0.4244(10) 0.138(4) Uani 0.400(5) 1 d D U P A 2
H22A H 0.7379 -0.0908 0.4086 0.166 Uiso 0.400(5) 1 calc R . P A 2
H22B H 0.7904 -0.0329 0.4608 0.166 Uiso 0.400(5) 1 calc R . P A 2
C221 C 0.7778(10) 0.032(2) 0.3870(10) 0.160(4) Uani 0.400(5) 1 d D U P A 2
H22C H 0.7671 0.1039 0.3871 0.191 Uiso 0.400(5) 1 calc R . P A 2
H22D H 0.7542 0.0066 0.3487 0.191 Uiso 0.400(5) 1 calc R . P A 2
C222 C 0.8515(9) 0.021(3) 0.4040(9) 0.161(4) Uani 0.400(5) 1 d D U P A 2
H22E H 0.8747 0.0738 0.4310 0.193 Uiso 0.400(5) 1 calc R . P A 2
H22F H 0.8658 -0.0449 0.4229 0.193 Uiso 0.400(5) 1 calc R . P A 2
C223 C 0.8718(12) 0.0263(19) 0.3566(11) 0.161(4) Uani 0.400(5) 1 d D U P A 2
H22G H 0.8340 0.0514 0.3236 0.193 Uiso 0.400(5) 1 calc R . P A 2
H22H H 0.8822 -0.0422 0.3481 0.193 Uiso 0.400(5) 1 calc R . P A 2
C224 C 0.9307(11) 0.0930(17) 0.3673(11) 0.160(4) Uani 0.400(5) 1 d D U P A 2
H22I H 0.9351 0.1047 0.3320 0.192 Uiso 0.400(5) 1 calc R . P A 2
H22J H 0.9711 0.0582 0.3928 0.192 Uiso 0.400(5) 1 calc R . P A 2
C225 C 0.9254(14) 0.1930(13) 0.3922(7) 0.142(4) Uani 0.400(5) 1 d D U P A 2
H22K H 0.9488 0.2444 0.3799 0.171 Uiso 0.400(5) 1 calc R . P A 2
H22L H 0.8783 0.2126 0.3781 0.171 Uiso 0.400(5) 1 calc R . P A 2
C226 C 0.9540(18) 0.1915(15) 0.4546(7) 0.134(3) Uani 0.400(5) 1 d D U P A 2
H22M H 0.9182 0.1757 0.4667 0.161 Uiso 0.400(5) 1 calc R . P A 2
H22N H 0.9872 0.1371 0.4680 0.161 Uiso 0.400(5) 1 calc R . P A 2
C227 C 0.9859(11) 0.2880(14) 0.4810(5) 0.115(3) Uani 0.400(5) 1 d D U P A 2
H22O H 0.9533 0.3427 0.4658 0.138 Uiso 0.400(5) 1 calc R . P A 2
H22P H 1.0230 0.3019 0.4702 0.138 Uiso 0.400(5) 1 calc R . P A 2
C228 C 1.0118(8) 0.2910(14) 0.5428(5) 0.088(3) Uani 0.400(5) 1 d D U P A 2
H22Q H 1.0282 0.3595 0.5554 0.106 Uiso 0.400(5) 1 calc R . P A 2
H22R H 1.0500 0.2448 0.5583 0.106 Uiso 0.400(5) 1 calc R . P A 2
C229 C 0.9628(9) 0.2631(13) 0.5663(7) 0.076(3) Uani 0.400(5) 1 d D U P A 2
H22S H 0.9638 0.1894 0.5713 0.091 Uiso 0.400(5) 1 calc R . P A 2
H22T H 0.9180 0.2813 0.5392 0.091 Uiso 0.400(5) 1 calc R . P A 2
C230 C 0.9746(8) 0.3123(14) 0.6210(7) 0.064(3) Uani 0.400(5) 1 d D U P A 2
H23A H 0.9744 0.3860 0.6160 0.076 Uiso 0.400(5) 1 calc R . P A 2
H23B H 1.0193 0.2933 0.6482 0.076 Uiso 0.400(5) 1 calc R . P A 2
F401 F 0.4509(3) 0.0613(5) 0.8580(2) 0.133(2) Uani 1 1 d . U . . .
F402 F 0.3844(3) -0.0418(4) 0.8054(3) 0.130(2) Uani 1 1 d . U . . .
F403 F 0.3479(3) 0.0620(5) 0.8443(2) 0.128(2) Uani 1 1 d . U . . .
F404 F 0.2202(2) 0.3487(4) 0.6687(3) 0.1280(19) Uani 1 1 d . U . . .
F405 F 0.1816(2) 0.2067(5) 0.6786(3) 0.137(2) Uani 1 1 d . U . . .
F406 F 0.2066(3) 0.2352(5) 0.6105(3) 0.132(2) Uani 1 1 d . U . . .
F407 F 0.5003(2) -0.0970(2) 0.62733(16) 0.0821(10) Uani 1 1 d . U . . .
F408 F 0.5767(2) -0.0200(3) 0.6151(3) 0.131(2) Uani 1 1 d . U . . .
F409 F 0.4931(2) -0.0771(3) 0.54635(17) 0.0918(12) Uani 1 1 d . U . . .
F410 F 0.3210(4) 0.3049(6) 0.4839(2) 0.098(2) Uani 0.682(10) 1 d D U P B 1
F411 F 0.3332(4) 0.1735(5) 0.4467(2) 0.106(3) Uani 0.682(10) 1 d D U P B 1
F412 F 0.4004(3) 0.2916(7) 0.4612(3) 0.118(3) Uani 0.682(10) 1 d D U P B 1
F413 F 0.5959(6) 0.2744(8) 0.9254(4) 0.128(3) Uani 0.5 1 d D U P C 1
F414 F 0.5925(5) 0.4220(6) 0.8955(4) 0.101(3) Uani 0.5 1 d D U P C 1
F415 F 0.6851(4) 0.3472(10) 0.9350(3) 0.129(4) Uani 0.5 1 d D U P C 1
F416 F 0.7106(5) 0.0743(5) 0.7692(5) 0.110(3) Uani 0.572(11) 1 d D U P D 1
F417 F 0.7745(3) 0.1850(10) 0.8225(4) 0.127(3) Uani 0.572(11) 1 d D U P D 1
F418 F 0.7260(4) 0.2115(7) 0.7363(4) 0.101(3) Uani 0.572(11) 1 d D U P D 1
F419 F 0.31655(18) 0.5664(3) 0.7116(2) 0.0957(13) Uani 1 1 d . U . . .
F420 F 0.3533(3) 0.7014(4) 0.6943(3) 0.1243(18) Uani 1 1 d . U . . .
F421 F 0.4035(2) 0.6295(4) 0.7719(2) 0.1107(17) Uani 1 1 d . U . . .
F422 F 0.5208(2) 0.5487(2) 0.57639(16) 0.0772(10) Uani 1 1 d . U . . .
F423 F 0.5877(2) 0.6004(4) 0.65416(19) 0.0999(14) Uani 1 1 d . U . . .
F424 F 0.5039(2) 0.6900(2) 0.6056(2) 0.0900(12) Uani 1 1 d . U . . .
F510 F 0.3726(8) 0.2026(11) 0.4419(3) 0.097(4) Uani 0.318(10) 1 d D U P B 2
F511 F 0.3772(8) 0.3398(6) 0.4813(5) 0.096(4) Uani 0.318(10) 1 d D U P B 2
F512 F 0.3032(3) 0.2378(13) 0.4739(5) 0.107(5) Uani 0.318(10) 1 d D U P B 2
F513 F 0.6739(4) 0.4025(7) 0.9184(4) 0.103(3) Uani 0.5 1 d D U P C 2
F514 F 0.6420(6) 0.2661(7) 0.9398(3) 0.128(4) Uani 0.5 1 d D U P C 2
F515 F 0.5725(4) 0.3824(8) 0.9007(4) 0.119(4) Uani 0.5 1 d D U P C 2
F516 F 0.7542(6) 0.2434(7) 0.7702(7) 0.118(4) Uani 0.428(11) 1 d D U P D 2
F517 F 0.6989(5) 0.1115(11) 0.7358(5) 0.119(4) Uani 0.428(11) 1 d D U P D 2
F518 F 0.7581(5) 0.1202(10) 0.8220(4) 0.105(4) Uani 0.428(11) 1 d D U P D 2
C401 C 0.4116(2) 0.2253(3) 0.71482(19) 0.0424(9) Uani 1 1 d . . . . .
C402 C 0.4240(3) 0.1598(4) 0.7595(2) 0.0532(11) Uani 1 1 d . . . . .
H402 H 0.4681 0.1393 0.7812 0.064 Uiso 1 1 calc R . . . .
C403 C 0.3734(3) 0.1243(4) 0.7729(3) 0.0628(14) Uani 1 1 d . . . . .
C404 C 0.3086(3) 0.1526(4) 0.7429(3) 0.0656(15) Uani 1 1 d . . . . .
H404 H 0.2746 0.1296 0.7531 0.079 Uiso 1 1 calc R . . . .
C405 C 0.2940(3) 0.2151(4) 0.6977(3) 0.0640(14) Uani 1 1 d . . . . .
C406 C 0.3451(3) 0.2493(4) 0.6836(2) 0.0519(11) Uani 1 1 d . . . . .
H406 H 0.3342 0.2903 0.6517 0.062 Uiso 1 1 calc R . . . .
C407 C 0.3892(4) 0.0562(6) 0.8208(4) 0.090(2) Uani 1 1 d . . . . .
C408 C 0.2257(4) 0.2504(6) 0.6655(4) 0.092(3) Uani 1 1 d . . . . .
C409 C 0.4602(2) 0.2130(3) 0.64014(19) 0.0410(9) Uani 1 1 d . . . . .
C410 C 0.4870(2) 0.1179(3) 0.6405(2) 0.0444(9) Uani 1 1 d . . . . .
H410 H 0.5128 0.0871 0.6750 0.053 Uiso 1 1 calc R . . . .
C411 C 0.4771(3) 0.0671(3) 0.5920(2) 0.0508(11) Uani 1 1 d . . . . .
C412 C 0.4385(3) 0.1056(4) 0.5409(2) 0.0545(11) Uani 1 1 d . . . . .
H412 H 0.4320 0.0702 0.5079 0.065 Uiso 1 1 calc R . . . .
C413 C 0.4091(2) 0.1985(4) 0.5394(2) 0.0493(10) Uani 1 1 d D . . . .
C414 C 0.4204(2) 0.2512(3) 0.5873(2) 0.0452(9) Uani 1 1 d . . . . .
H414 H 0.4007 0.3154 0.5846 0.054 Uiso 1 1 calc R . . . .
C415 C 0.5127(3) -0.0301(4) 0.5961(3) 0.0623(13) Uani 1 1 d . . . . .
C416 C 0.3664(3) 0.2431(4) 0.4839(2) 0.0695(15) Uani 1 1 d D . . . .
C417 C 0.5429(2) 0.2596(3) 0.7478(2) 0.0443(9) Uani 1 1 d . . . . .
C418 C 0.5532(3) 0.2947(4) 0.8010(2) 0.0544(11) Uani 1 1 d . . . . .
H418 H 0.5167 0.3214 0.8068 0.065 Uiso 1 1 calc R . . . .
C419 C 0.6149(3) 0.2917(5) 0.8454(2) 0.0687(15) Uani 1 1 d D . . . .
C420 C 0.6681(3) 0.2491(5) 0.8398(3) 0.0678(14) Uani 1 1 d . . . . .
H420 H 0.7094 0.2424 0.8706 0.081 Uiso 1 1 calc R . . . .
C421 C 0.6598(2) 0.2162(4) 0.7878(2) 0.0573(12) Uani 1 1 d D . . . .
C422 C 0.5991(2) 0.2241(3) 0.7427(2) 0.0468(10) Uani 1 1 d . . . . .
H422 H 0.5960 0.2047 0.7071 0.056 Uiso 1 1 calc R . . . .
C423 C 0.6236(3) 0.3347(5) 0.9003(3) 0.096(2) Uani 1 1 d D U . . .
C424 C 0.7171(3) 0.1734(4) 0.7792(2) 0.0832(19) Uani 1 1 d D . . . .
C425 C 0.4585(2) 0.3928(3) 0.68627(18) 0.0410(9) Uani 1 1 d . . . . .
C426 C 0.4209(2) 0.4519(3) 0.7055(2) 0.0483(10) Uani 1 1 d . . . . .
H426 H 0.3992 0.4212 0.7259 0.058 Uiso 1 1 calc R . . . .
C427 C 0.4139(2) 0.5546(4) 0.6961(2) 0.0535(11) Uani 1 1 d . . . . .
C428 C 0.4450(2) 0.6032(3) 0.6676(2) 0.0538(11) Uani 1 1 d . . . . .
H428 H 0.4395 0.6733 0.6608 0.065 Uiso 1 1 calc R . . . .
C429 C 0.4847(2) 0.5471(3) 0.6490(2) 0.0487(10) Uani 1 1 d . . . . .
C430 C 0.4907(2) 0.4440(3) 0.65809(19) 0.0429(9) Uani 1 1 d . . . . .
H430 H 0.5177 0.4069 0.6446 0.051 Uiso 1 1 calc R . . . .
C431 C 0.3729(3) 0.6123(4) 0.7192(3) 0.0690(16) Uani 1 1 d . . . . .
C432 C 0.5232(3) 0.5967(4) 0.6216(2) 0.0597(13) Uani 1 1 d . . . . .
B400 B 0.4690(2) 0.2711(3) 0.6972(2) 0.0404(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2801(15) . ?
Rh1 P3 2.2698(14) . ?
Rh1 N101 2.116(5) . ?
Rh1 C4 1.822(6) . ?
P2 C107 1.836(7) . ?
P2 C109 1.853(8) . ?
P2 C117 1.820(7) . ?
P2 C217 1.845(8) . ?
P3 C108 1.845(7) . ?
P3 C113 1.862(6) . ?
P3 C130 1.833(7) . ?
P3 C230 1.848(8) . ?
N101 C102 1.361(7) . ?
N101 C106 1.367(7) . ?
C4 C5 1.311(9) . ?
C5 C6 1.491(9) . ?
C6 C7 1.517(10) . ?
C6 C8 1.523(10) . ?
C6 C9 1.523(10) . ?
C102 C103 1.383(8) . ?
C102 C107 1.494(9) . ?
C103 C104 1.373(10) . ?
C104 C105 1.350(11) . ?
C105 C106 1.386(9) . ?
C106 C108 1.503(9) . ?
C109 C110 1.524(12) . ?
C109 C111 1.528(12) . ?
C109 C112 1.536(9) . ?
C113 C114 1.529(10) . ?
C113 C115 1.534(10) . ?
C113 C116 1.545(9) . ?
C117 C118 1.473(8) . ?
C118 C119 1.458(8) . ?
C119 C120 1.441(8) . ?
C120 C121 1.486(8) . ?
C121 C122 1.436(9) . ?
C122 C123 1.435(9) . ?
C123 C124 1.457(8) . ?
C124 C125 1.457(8) . ?
C125 C126 1.458(9) . ?
C126 C127 1.450(9) . ?
C127 C128 1.467(8) . ?
C128 C129 1.468(8) . ?
C129 C130 1.468(8) . ?
C217 C218 1.505(10) . ?
C218 C219 1.502(10) . ?
C219 C220 1.500(10) . ?
C220 C221 1.502(11) . ?
C221 C222 1.514(11) . ?
C222 C223 1.496(11) . ?
C223 C224 1.507(10) . ?
C224 C225 1.512(10) . ?
C225 C226 1.508(11) . ?
C226 C227 1.496(11) . ?
C227 C228 1.498(10) . ?
C228 C229 1.501(10) . ?
C229 C230 1.511(10) . ?
F401 C407 1.322(9) . ?
F402 C407 1.358(11) . ?
F403 C407 1.302(8) . ?
F404 C408 1.322(10) . ?
F405 C408 1.299(8) . ?
F406 C408 1.354(12) . ?
F407 C415 1.319(7) . ?
F408 C415 1.303(7) . ?
F409 C415 1.359(7) . ?
F410 C416 1.299(6) . ?
F411 C416 1.334(6) . ?
F412 C416 1.310(6) . ?
F413 C423 1.339(7) . ?
F414 C423 1.331(7) . ?
F415 C423 1.307(7) . ?
F416 C424 1.343(6) . ?
F417 C424 1.329(6) . ?
F418 C424 1.329(6) . ?
F419 C431 1.330(7) . ?
F420 C431 1.341(8) . ?
F421 C431 1.297(8) . ?
F422 C432 1.339(7) . ?
F423 C432 1.333(7) . ?
F424 C432 1.328(6) . ?
F510 C416 1.291(7) . ?
F511 C416 1.318(7) . ?
F512 C416 1.317(7) . ?
F513 C423 1.361(7) . ?
F514 C423 1.321(7) . ?
F515 C423 1.300(7) . ?
F516 C424 1.327(7) . ?
F517 C424 1.335(7) . ?
F518 C424 1.330(7) . ?
C401 C402 1.403(7) . ?
C401 C406 1.400(7) . ?
C401 B400 1.641(6) . ?
C402 C403 1.387(7) . ?
C403 C404 1.380(8) . ?
C403 C407 1.479(8) . ?
C404 C405 1.383(8) . ?
C405 C406 1.403(7) . ?
C405 C408 1.478(10) . ?
C409 C410 1.399(6) . ?
C409 C414 1.408(7) . ?
C409 B400 1.635(6) . ?
C410 C411 1.386(7) . ?
C411 C412 1.370(8) . ?
C411 C415 1.498(7) . ?
C412 C413 1.392(7) . ?
C413 C414 1.381(7) . ?
C413 C416 1.507(8) . ?
C417 C418 1.411(7) . ?
C417 C422 1.390(6) . ?
C417 B400 1.645(7) . ?
C418 C419 1.393(7) . ?
C419 C420 1.370(8) . ?
C419 C423 1.499(10) . ?
C420 C421 1.381(8) . ?
C421 C422 1.393(7) . ?
C421 C424 1.491(8) . ?
C425 C426 1.386(6) . ?
C425 C430 1.401(6) . ?
C425 B400 1.647(6) . ?
C426 C427 1.389(7) . ?
C427 C428 1.372(7) . ?
C427 C431 1.498(7) . ?
C428 C429 1.389(7) . ?
C429 C430 1.392(6) . ?
C429 C432 1.480(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Rh1 P2 166.73(6) . . ?
N101 Rh1 P2 83.79(13) . . ?
N101 Rh1 P3 84.08(13) . . ?
C4 Rh1 P2 98.24(19) . . ?
C4 Rh1 P3 93.80(19) . . ?
C4 Rh1 N101 177.8(2) . . ?
C107 P2 Rh1 101.7(2) . . ?
C107 P2 C109 104.1(4) . . ?
C107 P2 C217 93.1(7) . . ?
C109 P2 Rh1 117.4(2) . . ?
C117 P2 Rh1 119.8(3) . . ?
C117 P2 C107 110.5(5) . . ?
C117 P2 C109 102.5(4) . . ?
C217 P2 Rh1 114.6(6) . . ?
C217 P2 C109 119.7(6) . . ?
C108 P3 Rh1 100.4(2) . . ?
C108 P3 C113 106.5(3) . . ?
C108 P3 C230 110.5(7) . . ?
C113 P3 Rh1 114.9(2) . . ?
C130 P3 Rh1 122.5(4) . . ?
C130 P3 C108 100.1(5) . . ?
C130 P3 C113 109.4(4) . . ?
C230 P3 Rh1 118.9(6) . . ?
C230 P3 C113 105.0(5) . . ?
C102 N101 Rh1 121.5(4) . . ?
C102 N101 C106 118.0(5) . . ?
C106 N101 Rh1 120.2(4) . . ?
C5 C4 Rh1 177.5(6) . . ?
C4 C5 C6 127.0(7) . . ?
C5 C6 C7 110.0(6) . . ?
C5 C6 C8 109.7(6) . . ?
C5 C6 C9 108.1(6) . . ?
C7 C6 C8 109.4(7) . . ?
C7 C6 C9 111.7(6) . . ?
C9 C6 C8 107.9(6) . . ?
N101 C102 C103 121.8(6) . . ?
N101 C102 C107 117.9(5) . . ?
C103 C102 C107 120.3(6) . . ?
C104 C103 C102 119.4(7) . . ?
C105 C104 C103 119.3(7) . . ?
C104 C105 C106 120.8(6) . . ?
N101 C106 C105 120.7(6) . . ?
N101 C106 C108 117.2(5) . . ?
C105 C106 C108 122.0(6) . . ?
C102 C107 P2 114.8(4) . . ?
C106 C108 P3 112.4(4) . . ?
C110 C109 P2 108.8(6) . . ?
C110 C109 C111 108.8(10) . . ?
C110 C109 C112 109.5(7) . . ?
C111 C109 P2 108.4(6) . . ?
C111 C109 C112 108.6(7) . . ?
C112 C109 P2 112.6(6) . . ?
C114 C113 P3 106.7(5) . . ?
C114 C113 C115 109.5(6) . . ?
C114 C113 C116 110.9(6) . . ?
C115 C113 P3 107.7(4) . . ?
C115 C113 C116 110.1(6) . . ?
C116 C113 P3 111.7(5) . . ?
C118 C117 P2 115.0(7) . . ?
C119 C118 C117 115.2(8) . . ?
C120 C119 C118 120.6(10) . . ?
C119 C120 C121 114.8(9) . . ?
C122 C121 C120 116.5(9) . . ?
C123 C122 C121 122.8(11) . . ?
C122 C123 C124 118.7(9) . . ?
C125 C124 C123 119.1(8) . . ?
C124 C125 C126 118.4(9) . . ?
C127 C126 C125 120.0(10) . . ?
C126 C127 C128 119.2(9) . . ?
C127 C128 C129 117.6(8) . . ?
C128 C129 C130 117.2(8) . . ?
C129 C130 P3 113.3(7) . . ?
C218 C217 P2 114.6(10) . . ?
C219 C218 C217 114.6(10) . . ?
C220 C219 C218 114.8(11) . . ?
C219 C220 C221 114.7(11) . . ?
C220 C221 C222 113.2(11) . . ?
C223 C222 C221 113.7(11) . . ?
C222 C223 C224 113.8(10) . . ?
C223 C224 C225 112.8(10) . . ?
C226 C225 C224 113.1(11) . . ?
C227 C226 C225 114.0(11) . . ?
C226 C227 C228 115.4(10) . . ?
C227 C228 C229 115.2(10) . . ?
C228 C229 C230 114.6(10) . . ?
C229 C230 P3 115.8(10) . . ?
C402 C401 B400 124.3(4) . . ?
C406 C401 C402 115.8(4) . . ?
C406 C401 B400 119.9(4) . . ?
C403 C402 C401 121.8(5) . . ?
C402 C403 C407 119.6(5) . . ?
C404 C403 C402 121.2(5) . . ?
C404 C403 C407 119.2(5) . . ?
C403 C404 C405 119.0(5) . . ?
C404 C405 C406 119.6(5) . . ?
C404 C405 C408 120.9(5) . . ?
C406 C405 C408 119.4(5) . . ?
C401 C406 C405 122.6(5) . . ?
F401 C407 F402 101.8(7) . . ?
F401 C407 C403 114.7(6) . . ?
F402 C407 C403 111.8(7) . . ?
F403 C407 F401 110.8(8) . . ?
F403 C407 F402 102.4(6) . . ?
F403 C407 C403 114.0(6) . . ?
F404 C408 F406 102.8(7) . . ?
F404 C408 C405 112.2(7) . . ?
F405 C408 F404 109.1(7) . . ?
F405 C408 F406 106.3(8) . . ?
F405 C408 C405 114.1(6) . . ?
F406 C408 C405 111.7(7) . . ?
C410 C409 C414 115.3(4) . . ?
C410 C409 B400 122.2(4) . . ?
C414 C409 B400 122.3(4) . . ?
C411 C410 C409 122.0(5) . . ?
C410 C411 C415 118.4(5) . . ?
C412 C411 C410 122.0(5) . . ?
C412 C411 C415 119.6(5) . . ?
C411 C412 C413 117.3(4) . . ?
C412 C413 C416 118.8(4) . . ?
C414 C413 C412 121.2(5) . . ?
C414 C413 C416 120.0(4) . . ?
C413 C414 C409 122.2(4) . . ?
F407 C415 F409 103.2(4) . . ?
F407 C415 C411 113.1(4) . . ?
F408 C415 F407 107.5(6) . . ?
F408 C415 F409 106.8(5) . . ?
F408 C415 C411 113.3(4) . . ?
F409 C415 C411 112.2(5) . . ?
F410 C416 F411 104.3(5) . . ?
F410 C416 F412 106.1(6) . . ?
F410 C416 C413 115.5(4) . . ?
F411 C416 C413 112.5(5) . . ?
F412 C416 F411 104.6(5) . . ?
F412 C416 C413 113.0(5) . . ?
F510 C416 F511 106.2(6) . . ?
F510 C416 F512 106.3(6) . . ?
F510 C416 C413 115.3(6) . . ?
F511 C416 C413 112.4(5) . . ?
F512 C416 F511 104.1(6) . . ?
F512 C416 C413 111.7(6) . . ?
C418 C417 B400 119.0(4) . . ?
C422 C417 C418 115.1(5) . . ?
C422 C417 B400 125.8(4) . . ?
C419 C418 C417 122.4(5) . . ?
C418 C419 C423 120.0(5) . . ?
C420 C419 C418 120.9(6) . . ?
C420 C419 C423 119.1(5) . . ?
C419 C420 C421 117.9(5) . . ?
C420 C421 C422 121.3(5) . . ?
C420 C421 C424 119.8(5) . . ?
C422 C421 C424 118.9(4) . . ?
C417 C422 C421 122.2(5) . . ?
F413 C423 C419 110.3(6) . . ?
F414 C423 F413 104.4(6) . . ?
F414 C423 C419 112.6(6) . . ?
F415 C423 F413 106.6(7) . . ?
F415 C423 F414 107.8(7) . . ?
F415 C423 C419 114.4(6) . . ?
F513 C423 C419 110.9(5) . . ?
F514 C423 F513 103.7(6) . . ?
F514 C423 C419 112.2(6) . . ?
F515 C423 F513 105.2(6) . . ?
F515 C423 F514 108.8(7) . . ?
F515 C423 C419 115.2(6) . . ?
F416 C424 C421 112.1(5) . . ?
F417 C424 F416 105.9(6) . . ?
F417 C424 F418 105.6(6) . . ?
F417 C424 C421 113.5(5) . . ?
F418 C424 F416 104.4(5) . . ?
F418 C424 C421 114.5(5) . . ?
F516 C424 F517 105.8(6) . . ?
F516 C424 F518 105.7(6) . . ?
F516 C424 C421 112.6(5) . . ?
F517 C424 C421 112.9(5) . . ?
F518 C424 F517 105.3(6) . . ?
F518 C424 C421 113.8(5) . . ?
C426 C425 C430 115.5(4) . . ?
C426 C425 B400 124.0(4) . . ?
C430 C425 B400 120.4(4) . . ?
C425 C426 C427 122.3(4) . . ?
C426 C427 C431 118.3(5) . . ?
C428 C427 C426 121.4(4) . . ?
C428 C427 C431 120.3(5) . . ?
C427 C428 C429 118.1(4) . . ?
C428 C429 C430 120.0(4) . . ?
C428 C429 C432 120.4(4) . . ?
C430 C429 C432 119.5(4) . . ?
C429 C430 C425 122.7(4) . . ?
F419 C431 F420 103.7(5) . . ?
F419 C431 C427 112.9(5) . . ?
F420 C431 C427 112.5(6) . . ?
F421 C431 F419 106.9(6) . . ?
F421 C431 F420 107.0(6) . . ?
F421 C431 C427 113.1(5) . . ?
F422 C432 C429 113.6(4) . . ?
F423 C432 F422 103.7(5) . . ?
F423 C432 C429 112.3(5) . . ?
F424 C432 F422 105.7(5) . . ?
F424 C432 F423 107.1(5) . . ?
F424 C432 C429 113.6(5) . . ?
C401 B400 C417 111.2(4) . . ?
C401 B400 C425 110.2(3) . . ?
C409 B400 C401 105.7(3) . . ?
C409 B400 C417 114.4(4) . . ?
C409 B400 C425 110.5(4) . . ?
C417 B400 C425 104.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 19.583
_oxdiff_exptl_absorpt_empirical_full_min 0.379
####################################################################### 
# 
# 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_0603abc20s
_database_code_depnum_ccdc_archive 'CCDC 2025832'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(PNP-14\^a\/E?)][BArF4].C7H16
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0603abc20s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0603abc20s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        26% Note   
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0603abc20s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        15% Note     
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C29 H51 N P2 Rh, C32 H12 B F24, C7 H16'
_chemical_formula_sum            'C68 H79 B F24 N P2 Rh'
_chemical_formula_weight         1541.98
_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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.9713(4)
_cell_length_b                   15.8991(3)
_cell_length_c                   25.1382(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.814(2)
_cell_angle_gamma                90
_cell_volume                     7174.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15098
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7080
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.428
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 9 6 0.0437
-8 -8 0 0.0298
8 -6 -7 0.0614
9 7 -1 0.0375
-8 7 0 0.0434
-2 2 16 0.0898
8 -7 -1 0.0250
0 0 -16 0.1223
-6 5 -12 0.0956

_exptl_crystal_recrystallization_method 'Crystals grown from heptane at 278 K'
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0158 9.3645 5.5921 -0.3425 0.3477 0.8728
-7.6917 -7.7584 0.3257 0.7128 -0.7006 -0.0327
8.2661 -6.1469 -6.7298 -0.0398 0.0263 -0.9989
8.8630 6.6950 -1.3641 -0.7088 0.6947 -0.1226
-8.4724 7.0919 0.3218 -0.2755 -0.2688 0.9230
-2.0731 1.7812 15.9307 0.5627 0.5802 0.5888
8.4731 -7.0932 -0.5815 0.2652 0.2582 -0.9290
-0.0168 -0.0331 -16.2962 -0.6483 -0.6646 -0.3713
-5.5937 4.6472 -11.8939 -0.6631 -0.6708 0.3321

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         6.365
_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    -70.00  41.00   1.00   11.00    --  -38.31  37.00 150.00  111
  2  ω      7.00 118.00   1.00   11.00    --   38.31  37.00-120.00  111
  3  ω    -21.00  74.00   1.00   11.00    --   38.31 -77.00 -60.00   95
  4  ω     61.00 131.00   1.00   11.00    --   38.31 178.00 150.00   70
  5  ω     24.00 107.00   1.00   50.00    --  111.00 -94.00 150.00   83
  6  ω    103.00 178.00   1.00   50.00    --  111.00  77.00  30.00   75
  7  ω    103.00 178.00   1.00   50.00    --  111.00  77.00 -90.00   75
  8  ω     61.00 146.00   1.00   50.00    --  111.00 178.00  60.00   85
  9  ω     33.00 144.00   1.00   50.00    --  111.00 -61.00 -60.00  111
 10  ω    103.00 178.00   1.00   50.00    --  111.00  77.00   0.00   75
 11  ω    103.00 178.00   1.00   50.00    --  111.00  77.00 -30.00   75
 12  ω    104.00 178.00   1.00   50.00    --  111.00 111.00  60.00   74
 13  ω     61.00 146.00   1.00   50.00    --  111.00 178.00 150.00   85
 14  ω   -116.00  -6.00   1.00   11.00    --  -38.31 -57.00  30.00  110
 15  ω   -116.00  -6.00   1.00   11.00    --  -38.31 -57.00 120.00  110
 16  ω     58.00 129.00   1.00   11.00    --   38.31-178.00 -60.00   71
 17  ω      6.00 116.00   1.00   11.00    --   38.31  57.00 -30.00  110
 18  ω     80.00 178.00   1.00   50.00    --  111.00  45.00-120.00   98
 19  ω     78.00 178.00   1.00   50.00    --  111.00  61.00  90.00  100
 20  ω     80.00 178.00   1.00   50.00    --  111.00  45.00 150.00   98
 21  ω     78.00 171.00   1.00   50.00    --  111.00  61.00-180.00   93
 22  ω     78.00 178.00   1.00   50.00    --  111.00  61.00 -60.00  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      -0.0226605000
_diffrn_orient_matrix_UB_12      -0.0677283000
_diffrn_orient_matrix_UB_13      0.0399458000
_diffrn_orient_matrix_UB_21      0.0602729000
_diffrn_orient_matrix_UB_22      0.0322586000
_diffrn_orient_matrix_UB_23      0.0406576000
_diffrn_orient_matrix_UB_31      -0.0566983000
_diffrn_orient_matrix_UB_32      0.0613762000
_diffrn_orient_matrix_UB_33      0.0227215000
_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                16487
_reflns_number_total             21894
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (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         3.226
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         21894
_refine_ls_number_restraints     1023
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1968
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6357(11)
 0.3643(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C220-C119 \\sim C120-C119
 with sigma of 0.01
 C221-C220 \\sim C121-C120
 with sigma of 0.01
 C221-C122 \\sim C122-C121
 with sigma of 0.01
 P2-C117 \\sim P2-C217
 with sigma of 0.01
 C218-C217 \\sim C118-C117
 with sigma of 0.01
 C119-C118 \\sim C218-C119
 with sigma of 0.01
 C124-C123 \\sim C224-C123 \\sim C124-C125 \\sim C125-C224
 with sigma of 0.01
 C415-F7 \\sim C415-F8 \\sim C415-F9 \\sim C415-F7A \\sim C415-F8A \\sim
C415-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C411-F7 \\sim C411-F8 \\sim C411-F9 \\sim C411-F7A \\sim C411-F8A \\sim
C411-F9A
 with sigma of 0.01
 C416-F10 \\sim C416-F11 \\sim C416-F12 \\sim C416-F10A \\sim C416-F11A \\sim
C416-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C413-F10 \\sim C413-F11 \\sim C413-F12 \\sim C413-F10A \\sim C413-F11A \\sim
C413-F12A
 with sigma of 0.01
 C423-F13 \\sim C423-F14 \\sim C423-F15 \\sim C423-F13A \\sim C423-F14A \\sim
C423-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
 C419-F13 \\sim C419-F14 \\sim C419-F15 \\sim C419-F13A \\sim C419-F14A \\sim
C419-F15A
 with sigma of 0.01
 C424-F16 \\sim C424-F17 \\sim C424-F18 \\sim C424-F16A \\sim C424-F17A \\sim
C424-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
 C421-F16 \\sim C421-F17 \\sim C421-F18 \\sim C421-F16A \\sim C421-F17A \\sim
C421-F18A
 with sigma of 0.01
 C432-F22 \\sim C432-F23 \\sim C432-F24 \\sim C432-F22A \\sim C432-F23A \\sim
C432-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C429-F22 \\sim C429-F23 \\sim C429-F24 \\sim C429-F22A \\sim C429-F23A \\sim
C429-F24A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C217 \\sim C117 \\sim C118 \\sim C218 \\sim C119 \\sim C120 \\sim C220 \\sim
C121 \\sim C221 \\sim C122 \\sim C123 \\sim C224 \\sim C124 \\sim C125 \\sim
C126 \\sim C127 \\sim C901 \\sim C902 \\sim C903 \\sim C904 \\sim C905 \\sim
C906 \\sim C907 \\sim C432 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim
F6 \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim
F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim 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 F22A \\sim F23
\\sim F23A \\sim F24 \\sim F24A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C217) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C221) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F8) \\sim
Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A) \\sim Ueq,
Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(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(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma of 0.006 and
sigma for terminal atoms of 0.012
Uanis(C901) \\sim Ueq, Uanis(C902) \\sim Ueq, Uanis(C903) \\sim Ueq,
Uanis(C904) \\sim Ueq, Uanis(C905) \\sim Ueq, Uanis(C906) \\sim Ueq,
Uanis(C907) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C120) = Uanis(C220)
Uanis(C224) = Uanis(C124)
5. Others
 Sof(H11W)=Sof(H12E)=Sof(H12F)=Sof(H12I)=Sof(H12J)=Sof(H12O)=Sof(H12P)=
 Sof(C217)=Sof(H21A)=Sof(H21B)=Sof(C218)=Sof(H21C)=Sof(H21D)=Sof(C220)=
 Sof(H220)=Sof(C221)=Sof(H22A)=Sof(H22B)=Sof(C224)=Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(C117)=Sof(H11S)=Sof(H11T)=Sof(C118)=Sof(H11U)=Sof(H11V)=Sof(H119)=
 Sof(C120)=Sof(H120)=Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H12D)=
 Sof(H12G)=Sof(H12H)=Sof(C124)=Sof(H12K)=Sof(H12L)=Sof(H12M)=Sof(H12N)=FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(6)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C119(H119), C119(H11W), C120(H120), C220(H220)
6.b Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C108(H10C,H10D), C117(H11S,H11T), C118(H11U,H11V), C121(H12A,
 H12B), C122(H12C,H12D), C122(H12E,H12F), C123(H12I,H12J), C123(H12G,H12H),
 C124(H12K,H12L), C125(H12O,H12P), C125(H12M,H12N), C126(H12Q,H12R), C127(H12S,
 H12T), C128(H12U,H12V), C129(H12W,H12X), C130(H13A,H13B), C217(H21A,H21B),
 C218(H21C,H21D), C221(H22A,H22B), C224(H22C,H22D), C902(H90D,H90E), C903(H90F,
 H90G), C904(H90H,H90I), C905(H90J,H90K), C906(H90L,H90M)
6.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C402(H402), C404(H404), C406(H406),
 C410(H410), C412(H412), C414(H414), C418(H418), C420(H420), C422(H422),
 C426(H426), C428(H428), C430(H430)
6.d Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C114(H11J,
 H11K,H11L), C115(H11M,H11N,H11O), C116(H11P,H11Q,H11R), C901(H90A,H90B,H90C),
 C907(H90N,H90O,H90P)
;
_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 0.27780(2) 0.35347(2) 0.48438(2) 0.04602(14) Uani 1 1 d . . . . .
P2 P 0.28532(10) 0.24500(10) 0.54093(7) 0.0578(4) Uani 1 1 d D . . . .
P3 P 0.23848(9) 0.46944(9) 0.43488(6) 0.0448(3) Uani 1 1 d . . . . .
N101 N 0.1681(3) 0.3572(3) 0.50782(19) 0.0459(11) Uani 1 1 d . . . . .
C102 C 0.1502(4) 0.3160(4) 0.5539(3) 0.0556(15) Uani 1 1 d . . . . .
C103 C 0.0794(5) 0.3144(5) 0.5706(3) 0.076(2) Uani 1 1 d . . . . .
H103 H 0.0685 0.2875 0.6031 0.091 Uiso 1 1 calc R . . . .
C104 C 0.0222(5) 0.3536(5) 0.5388(4) 0.080(2) Uani 1 1 d . . . . .
H104 H -0.0283 0.3501 0.5480 0.096 Uiso 1 1 calc R . . . .
C105 C 0.0413(4) 0.3965(4) 0.4944(3) 0.0644(18) Uani 1 1 d . . . . .
H105 H 0.0041 0.4259 0.4737 0.077 Uiso 1 1 calc R . . . .
C106 C 0.1148(3) 0.3977(4) 0.4792(3) 0.0512(13) Uani 1 1 d . . . . .
C107 C 0.2150(5) 0.2778(4) 0.5863(3) 0.070(2) Uani 1 1 d . . . . .
H10A H 0.1978 0.2287 0.6066 0.084 Uiso 1 1 calc R . . . .
H10B H 0.2363 0.3197 0.6119 0.084 Uiso 1 1 calc R . . . .
C108 C 0.1370(3) 0.4435(4) 0.4309(3) 0.0531(14) Uani 1 1 d . . . . .
H10C H 0.1077 0.4960 0.4270 0.064 Uiso 1 1 calc R . . . .
H10D H 0.1256 0.4083 0.3990 0.064 Uiso 1 1 calc R . . . .
C109 C 0.2618(4) 0.1342(4) 0.5222(3) 0.0592(16) Uani 1 1 d . . . . .
C110 C 0.1832(4) 0.1307(5) 0.4986(3) 0.074(2) Uani 1 1 d . . . . .
H11A H 0.1483 0.1428 0.5263 0.112 Uiso 1 1 calc GR . . . .
H11B H 0.1733 0.0745 0.4839 0.112 Uiso 1 1 calc GR . . . .
H11C H 0.1771 0.1726 0.4701 0.112 Uiso 1 1 calc GR . . . .
C111 C 0.3140(5) 0.1055(5) 0.4802(4) 0.091(3) Uani 1 1 d . . . . .
H11D H 0.3138 0.1470 0.4514 0.136 Uiso 1 1 calc GR . . . .
H11E H 0.2973 0.0510 0.4659 0.136 Uiso 1 1 calc GR . . . .
H11F H 0.3646 0.1001 0.4963 0.136 Uiso 1 1 calc GR . . . .
C112 C 0.2699(6) 0.0765(5) 0.5714(4) 0.093(3) Uani 1 1 d . . . . .
H11G H 0.3228 0.0700 0.5819 0.140 Uiso 1 1 calc GR . . . .
H11H H 0.2484 0.0212 0.5626 0.140 Uiso 1 1 calc GR . . . .
H11I H 0.2437 0.1014 0.6008 0.140 Uiso 1 1 calc GR . . . .
C113 C 0.2466(4) 0.5734(4) 0.4689(3) 0.0545(15) Uani 1 1 d . . . . .
C114 C 0.2106(5) 0.5667(5) 0.5226(3) 0.078(2) Uani 1 1 d . . . . .
H11J H 0.1568 0.5584 0.5167 0.116 Uiso 1 1 calc GR . . . .
H11K H 0.2199 0.6186 0.5429 0.116 Uiso 1 1 calc GR . . . .
H11L H 0.2321 0.5189 0.5426 0.116 Uiso 1 1 calc GR . . . .
C115 C 0.3299(4) 0.5917(5) 0.4781(3) 0.0713(19) Uani 1 1 d . . . . .
H11M H 0.3518 0.5515 0.5039 0.107 Uiso 1 1 calc GR . . . .
H11N H 0.3367 0.6490 0.4918 0.107 Uiso 1 1 calc GR . . . .
H11O H 0.3546 0.5863 0.4443 0.107 Uiso 1 1 calc GR . . . .
C116 C 0.2103(5) 0.6452(4) 0.4368(4) 0.073(2) Uani 1 1 d . . . . .
H11P H 0.2385 0.6557 0.4051 0.110 Uiso 1 1 calc GR . . . .
H11Q H 0.2101 0.6961 0.4587 0.110 Uiso 1 1 calc GR . . . .
H11R H 0.1590 0.6298 0.4259 0.110 Uiso 1 1 calc GR . . . .
C117 C 0.3732(5) 0.2560(8) 0.5815(4) 0.062(2) Uani 0.692(9) 1 d D U P A 1
H11S H 0.3684 0.2973 0.6106 0.075 Uiso 0.692(9) 1 calc R . P A 1
H11T H 0.3900 0.2014 0.5967 0.075 Uiso 0.692(9) 1 calc R . P A 1
C118 C 0.4249(5) 0.2871(7) 0.5404(4) 0.063(2) Uani 0.692(9) 1 d D U P A 1
H11U H 0.4373 0.2390 0.5175 0.075 Uiso 0.692(9) 1 calc R . P A 1
H11V H 0.4717 0.3057 0.5593 0.075 Uiso 0.692(9) 1 calc R . P A 1
C119 C 0.3964(3) 0.3600(4) 0.5038(3) 0.0553(14) Uani 1 1 d D U . . .
H119 H 0.4119 0.4164 0.5180 0.066 Uiso 0.692(9) 1 calc R . P A 1
H11W H 0.4133 0.4198 0.5016 0.066 Uiso 0.308(9) 1 calc R . P A 2
C120 C 0.3840(5) 0.3607(7) 0.4516(4) 0.0591(19) Uani 0.692(9) 1 d D U P A 1
H120 H 0.3938 0.4167 0.4354 0.071 Uiso 0.692(9) 1 calc R . P A 1
C121 C 0.3983(5) 0.2886(6) 0.4148(4) 0.062(2) Uani 0.692(9) 1 d D U P A 1
H12A H 0.3549 0.2818 0.3894 0.074 Uiso 0.692(9) 1 calc R . P A 1
H12B H 0.4036 0.2362 0.4359 0.074 Uiso 0.692(9) 1 calc R . P A 1
C122 C 0.4722(4) 0.3026(6) 0.3821(3) 0.081(2) Uani 1 1 d D U . . .
H12C H 0.4677 0.3535 0.3595 0.097 Uiso 0.692(9) 1 calc R . P A 1
H12D H 0.5169 0.3079 0.4064 0.097 Uiso 0.692(9) 1 calc R . P A 1
H12E H 0.5063 0.3408 0.3640 0.097 Uiso 0.308(9) 1 calc R . P A 2
H12F H 0.5002 0.2855 0.4152 0.097 Uiso 0.308(9) 1 calc R . P A 2
C123 C 0.4755(4) 0.2255(6) 0.3493(4) 0.086(2) Uani 1 1 d D U . . .
H12I H 0.4871 0.1757 0.3717 0.103 Uiso 0.308(9) 1 calc R . P A 2
H12J H 0.5135 0.2309 0.3223 0.103 Uiso 0.308(9) 1 calc R . P A 2
H12G H 0.4803 0.1771 0.3740 0.103 Uiso 0.692(9) 1 calc R . P A 1
H12H H 0.5220 0.2281 0.3298 0.103 Uiso 0.692(9) 1 calc R . P A 1
C124 C 0.4115(7) 0.2054(8) 0.3082(5) 0.092(3) Uani 0.692(9) 1 d D U P A 1
H12K H 0.4282 0.1609 0.2839 0.111 Uiso 0.692(9) 1 calc R . P A 1
H12L H 0.3688 0.1828 0.3272 0.111 Uiso 0.692(9) 1 calc R . P A 1
C125 C 0.3854(5) 0.2809(7) 0.2752(4) 0.093(2) Uani 1 1 d D U . . .
H12O H 0.4179 0.2648 0.2462 0.111 Uiso 0.308(9) 1 calc R . P A 2
H12P H 0.3984 0.3387 0.2868 0.111 Uiso 0.308(9) 1 calc R . P A 2
H12M H 0.4167 0.2857 0.2440 0.111 Uiso 0.692(9) 1 calc R . P A 1
H12N H 0.3931 0.3323 0.2969 0.111 Uiso 0.692(9) 1 calc R . P A 1
C126 C 0.3019(5) 0.2768(7) 0.2550(4) 0.093(2) Uani 1 1 d . U . . .
H12Q H 0.2969 0.2350 0.2259 0.111 Uiso 1 1 calc R . . . .
H12R H 0.2719 0.2567 0.2844 0.111 Uiso 1 1 calc R . . . .
C127 C 0.2700(5) 0.3597(6) 0.2350(4) 0.091(2) Uani 1 1 d . U . . .
H12S H 0.2169 0.3510 0.2243 0.109 Uiso 1 1 calc R . . . .
H12T H 0.2959 0.3759 0.2027 0.109 Uiso 1 1 calc R . . . .
C128 C 0.2755(5) 0.4327(5) 0.2739(3) 0.073(2) Uani 1 1 d . . . . .
H12U H 0.3286 0.4482 0.2796 0.087 Uiso 1 1 calc R . . . .
H12V H 0.2493 0.4816 0.2573 0.087 Uiso 1 1 calc R . . . .
C129 C 0.2439(4) 0.4169(4) 0.3273(2) 0.0573(15) Uani 1 1 d . . . . .
H12W H 0.2675 0.3661 0.3435 0.069 Uiso 1 1 calc R . . . .
H12X H 0.1897 0.4062 0.3225 0.069 Uiso 1 1 calc R . . . .
C130 C 0.2569(4) 0.4913(4) 0.3646(2) 0.0553(15) Uani 1 1 d . . . . .
H13A H 0.2246 0.5383 0.3520 0.066 Uiso 1 1 calc R . . . .
H13B H 0.3093 0.5099 0.3627 0.066 Uiso 1 1 calc R . . . .
C217 C 0.3866(8) 0.2372(13) 0.5621(10) 0.058(4) Uani 0.308(9) 1 d D U P A 2
H21A H 0.3923 0.2153 0.5989 0.070 Uiso 0.308(9) 1 calc R . P A 2
H21B H 0.4121 0.1982 0.5383 0.070 Uiso 0.308(9) 1 calc R . P A 2
C218 C 0.4204(13) 0.3237(13) 0.5592(6) 0.058(3) Uani 0.308(9) 1 d D U P A 2
H21C H 0.4754 0.3202 0.5634 0.070 Uiso 0.308(9) 1 calc R . P A 2
H21D H 0.4022 0.3599 0.5878 0.070 Uiso 0.308(9) 1 calc R . P A 2
C220 C 0.3969(13) 0.3248(14) 0.4556(6) 0.0591(19) Uani 0.308(9) 1 d D U P A 2
H220 H 0.4097 0.2636 0.4567 0.071 Uiso 0.308(9) 1 calc R . P A 2
C221 C 0.4136(12) 0.3661(12) 0.4037(9) 0.067(3) Uani 0.308(9) 1 d D U P A 2
H22A H 0.4352 0.4228 0.4093 0.080 Uiso 0.308(9) 1 calc R . P A 2
H22B H 0.3686 0.3700 0.3795 0.080 Uiso 0.308(9) 1 calc R . P A 2
C224 C 0.3965(10) 0.2190(17) 0.3226(10) 0.092(3) Uani 0.308(9) 1 d D U P A 2
H22C H 0.3593 0.2314 0.3493 0.111 Uiso 0.308(9) 1 calc R . P A 2
H22D H 0.3880 0.1608 0.3097 0.111 Uiso 0.308(9) 1 calc R . P A 2
F1 F 0.5979(3) 0.4790(4) 0.3868(2) 0.1044(18) Uani 1 1 d . U . . .
F2 F 0.5716(3) 0.4428(4) 0.3084(2) 0.1047(19) Uani 1 1 d . U . . .
F3 F 0.6341(4) 0.5540(3) 0.3218(3) 0.125(2) Uani 1 1 d . U . . .
F4 F 0.9492(3) 0.4235(4) 0.3083(3) 0.122(2) Uani 1 1 d . U . . .
F5 F 0.9353(3) 0.4646(4) 0.3865(2) 0.118(2) Uani 1 1 d . U . . .
F6 F 0.8995(3) 0.5393(3) 0.3217(3) 0.117(2) Uani 1 1 d . U . . .
F7 F 0.6243(6) 0.1521(11) 0.5719(3) 0.118(4) Uani 0.541(10) 1 d D U P B 1
F7A F 0.5603(4) 0.1343(11) 0.4905(4) 0.102(4) Uani 0.459(10) 1 d D U P B 2
F8 F 0.5801(5) 0.0801(6) 0.5087(5) 0.099(4) Uani 0.541(10) 1 d D U P B 1
F8A F 0.6062(7) 0.2165(6) 0.5480(6) 0.100(4) Uani 0.459(10) 1 d D U P B 2
F9 F 0.5733(4) 0.2102(6) 0.5057(5) 0.092(3) Uani 0.541(10) 1 d D U P B 1
F9A F 0.6188(6) 0.0876(7) 0.5573(5) 0.092(4) Uani 0.459(10) 1 d D U P B 2
F10 F 0.9070(5) 0.1810(6) 0.5661(4) 0.097(3) Uani 0.593(11) 1 d D U P C 1
F10A F 0.9303(6) 0.0620(8) 0.5101(6) 0.096(5) Uani 0.407(11) 1 d D U P C 2
F11 F 0.9030(5) 0.0540(5) 0.5475(5) 0.095(3) Uani 0.593(11) 1 d D U P C 1
F11A F 0.9405(6) 0.1915(7) 0.5192(6) 0.096(4) Uani 0.407(11) 1 d D U P C 2
F12 F 0.9545(4) 0.1379(10) 0.4975(3) 0.111(4) Uani 0.593(11) 1 d D U P C 1
F12A F 0.8883(7) 0.1209(13) 0.5767(3) 0.111(5) Uani 0.407(11) 1 d D U P C 2
F13 F 0.6323(3) 0.1962(5) 0.1543(2) 0.083(2) Uani 0.794(9) 1 d D U P D 1
F13A F 0.5007(6) 0.1630(15) 0.1687(7) 0.085(6) Uani 0.206(9) 1 d D U P D 2
F14 F 0.5257(5) 0.2316(5) 0.1793(2) 0.118(3) Uani 0.794(9) 1 d D U P D 1
F14A F 0.6083(13) 0.1421(15) 0.1417(4) 0.104(7) Uani 0.206(9) 1 d D U P D 2
F15 F 0.5470(4) 0.1101(4) 0.1481(2) 0.100(2) Uani 0.794(9) 1 d D U P D 1
F15A F 0.5821(14) 0.2561(7) 0.1779(7) 0.093(6) Uani 0.206(9) 1 d D U P D 2
F16 F 0.5247(6) -0.0104(6) 0.3832(3) 0.107(3) Uani 0.667(12) 1 d D U P E 1
F16A F 0.4971(11) -0.0704(10) 0.2932(5) 0.101(5) Uani 0.333(12) 1 d D U P E 2
F17 F 0.5633(5) -0.0959(4) 0.3287(5) 0.107(3) Uani 0.667(12) 1 d D U P E 1
F17A F 0.4750(10) 0.0093(9) 0.3569(9) 0.121(6) Uani 0.333(12) 1 d D U P E 2
F18 F 0.4632(3) -0.0296(7) 0.3115(4) 0.104(4) Uani 0.667(12) 1 d D U P E 1
F18A F 0.5671(8) -0.0717(10) 0.3621(8) 0.101(6) Uani 0.333(12) 1 d D U P E 2
F19 F 0.8905(3) 0.2251(3) 0.17193(18) 0.0998(17) Uani 1 1 d . U . . .
F20 F 1.0009(3) 0.1978(4) 0.2028(2) 0.0969(16) Uani 1 1 d . U . . .
F21 F 0.9415(3) 0.1080(3) 0.15561(16) 0.0831(13) Uani 1 1 d . U . . .
F22 F 0.8983(5) -0.0988(5) 0.3631(4) 0.088(3) Uani 0.591(9) 1 d D U P F 1
F22A F 0.9993(6) -0.0846(8) 0.3100(5) 0.097(4) Uani 0.409(9) 1 d D U P F 2
F23 F 1.0062(4) -0.0612(5) 0.3419(5) 0.101(3) Uani 0.591(9) 1 d D U P F 1
F23A F 0.8918(6) -0.1232(6) 0.3313(6) 0.100(4) Uani 0.409(9) 1 d D U P F 2
F24 F 0.9332(6) -0.1207(4) 0.2869(3) 0.102(3) Uani 0.591(9) 1 d D U P F 1
F24A F 0.9584(8) -0.0498(7) 0.3823(3) 0.107(4) Uani 0.409(9) 1 d D U P F 2
C401 C 0.7568(3) 0.2876(3) 0.34062(18) 0.0325(9) Uani 1 1 d . . . . .
C402 C 0.6930(3) 0.3383(3) 0.33980(19) 0.0379(10) Uani 1 1 d . . . . .
H402 H 0.6454 0.3124 0.3404 0.045 Uiso 1 1 calc R . . . .
C403 C 0.6976(3) 0.4251(4) 0.3382(2) 0.0467(13) Uani 1 1 d . . . . .
C404 C 0.7652(4) 0.4660(3) 0.3374(2) 0.0482(13) Uani 1 1 d . . . . .
H404 H 0.7677 0.5257 0.3361 0.058 Uiso 1 1 calc R . . . .
C405 C 0.8285(3) 0.4183(3) 0.3387(2) 0.0446(12) Uani 1 1 d . . . . .
C406 C 0.8245(3) 0.3312(3) 0.34130(19) 0.0362(10) Uani 1 1 d . . . . .
H406 H 0.8695 0.2999 0.3436 0.043 Uiso 1 1 calc R . . . .
C407 C 0.6269(4) 0.4761(4) 0.3382(3) 0.0677(19) Uani 1 1 d . . . . .
C408 C 0.9027(4) 0.4605(5) 0.3383(3) 0.0678(19) Uani 1 1 d . . . . .
C409 C 0.7545(3) 0.1676(3) 0.4105(2) 0.0348(10) Uani 1 1 d . . . . .
C410 C 0.6889(3) 0.1679(3) 0.4397(2) 0.0387(11) Uani 1 1 d . . . . .
H410 H 0.6425 0.1796 0.4214 0.046 Uiso 1 1 calc R . . . .
C411 C 0.6902(3) 0.1516(3) 0.4935(2) 0.0461(12) Uani 1 1 d D . . . .
C412 C 0.7569(4) 0.1370(3) 0.5219(2) 0.0486(13) Uani 1 1 d . . . . .
H412 H 0.7577 0.1240 0.5588 0.058 Uiso 1 1 calc R . . . .
C413 C 0.8219(3) 0.1416(3) 0.4954(2) 0.0450(12) Uani 1 1 d D . . . .
C414 C 0.8209(3) 0.1569(3) 0.4413(2) 0.0403(11) Uani 1 1 d . . . . .
H414 H 0.8669 0.1602 0.4243 0.048 Uiso 1 1 calc R . . . .
C415 C 0.6187(4) 0.1482(3) 0.5212(2) 0.0622(17) Uani 1 1 d D . . . .
C416 C 0.8956(4) 0.1286(3) 0.5262(2) 0.0572(15) Uani 1 1 d D . . . .
C417 C 0.6776(2) 0.1464(3) 0.31478(19) 0.0328(10) Uani 1 1 d . . . . .
C418 C 0.6543(3) 0.1759(4) 0.2648(2) 0.0402(11) Uani 1 1 d . . . . .
H418 H 0.6795 0.2225 0.2502 0.048 Uiso 1 1 calc R . . . .
C419 C 0.5954(3) 0.1395(4) 0.2353(2) 0.0443(12) Uani 1 1 d D . . . .
C420 C 0.5548(3) 0.0745(4) 0.2553(2) 0.0494(13) Uani 1 1 d . . . . .
H420 H 0.5141 0.0501 0.2353 0.059 Uiso 1 1 calc R . . . .
C421 C 0.5756(3) 0.0461(4) 0.3056(2) 0.0458(12) Uani 1 1 d D . . . .
C422 C 0.6368(3) 0.0788(3) 0.3345(2) 0.0410(11) Uani 1 1 d . . . . .
H422 H 0.6513 0.0551 0.3682 0.049 Uiso 1 1 calc R . . . .
C423 C 0.5731(3) 0.1718(4) 0.1809(3) 0.0631(17) Uani 1 1 d D . . . .
C424 C 0.5307(3) -0.0212(4) 0.3307(3) 0.0676(19) Uani 1 1 d D . . . .
C425 C 0.8215(2) 0.1384(3) 0.3171(2) 0.0344(10) Uani 1 1 d . . . . .
C426 C 0.8489(3) 0.1701(3) 0.2698(2) 0.0386(11) Uani 1 1 d . . . . .
H426 H 0.8295 0.2216 0.2559 0.046 Uiso 1 1 calc R . . . .
C427 C 0.9035(3) 0.1285(4) 0.2428(2) 0.0476(13) Uani 1 1 d . . . . .
C428 C 0.9319(3) 0.0516(4) 0.2614(3) 0.0523(14) Uani 1 1 d . . . . .
H428 H 0.9686 0.0223 0.2428 0.063 Uiso 1 1 calc R . . . .
C429 C 0.9054(3) 0.0201(4) 0.3070(2) 0.0491(14) Uani 1 1 d D . . . .
C430 C 0.8506(3) 0.0617(3) 0.3351(2) 0.0399(11) Uani 1 1 d . . . . .
H430 H 0.8333 0.0373 0.3667 0.048 Uiso 1 1 calc R . . . .
C431 C 0.9333(4) 0.1647(5) 0.1934(3) 0.0662(18) Uani 1 1 d . . . . .
C432 C 0.9367(3) -0.0612(5) 0.3284(3) 0.078(2) Uani 1 1 d D U . . .
B400 B 0.7522(3) 0.1850(3) 0.3463(2) 0.0320(11) Uani 1 1 d . . . . .
C901 C 0.7219(8) 0.3859(7) 0.1919(4) 0.116(4) Uani 1 1 d . U . . .
H90A H 0.7092 0.3558 0.1586 0.175 Uiso 1 1 calc GR . . . .
H90B H 0.6823 0.3777 0.2168 0.175 Uiso 1 1 calc GR . . . .
H90C H 0.7689 0.3640 0.2077 0.175 Uiso 1 1 calc GR . . . .
C902 C 0.7301(7) 0.4777(8) 0.1805(5) 0.133(4) Uani 1 1 d . U . . .
H90D H 0.7040 0.4897 0.1457 0.159 Uiso 1 1 calc R . . . .
H90E H 0.7040 0.5095 0.2078 0.159 Uiso 1 1 calc R . . . .
C903 C 0.8011(6) 0.5084(8) 0.1790(5) 0.119(3) Uani 1 1 d . U . . .
H90F H 0.8264 0.4758 0.1516 0.143 Uiso 1 1 calc R . . . .
H90G H 0.8267 0.4946 0.2137 0.143 Uiso 1 1 calc R . . . .
C904 C 0.8163(6) 0.6011(7) 0.1682(5) 0.110(3) Uani 1 1 d . U . . .
H90H H 0.7845 0.6168 0.1365 0.132 Uiso 1 1 calc R . . . .
H90I H 0.7973 0.6330 0.1985 0.132 Uiso 1 1 calc R . . . .
C905 C 0.8854(7) 0.6314(8) 0.1602(6) 0.133(3) Uani 1 1 d . U . . .
H90J H 0.9040 0.6001 0.1295 0.159 Uiso 1 1 calc R . . . .
H90K H 0.9173 0.6148 0.1917 0.159 Uiso 1 1 calc R . . . .
C906 C 0.9014(6) 0.7236(7) 0.1502(5) 0.119(3) Uani 1 1 d . U . . .
H90L H 0.8607 0.7489 0.1276 0.143 Uiso 1 1 calc R . . . .
H90M H 0.9056 0.7547 0.1843 0.143 Uiso 1 1 calc R . . . .
C907 C 0.9723(6) 0.7280(9) 0.1231(6) 0.146(5) Uani 1 1 d . U . . .
H90N H 1.0068 0.6854 0.1381 0.218 Uiso 1 1 calc GR . . . .
H90O H 0.9943 0.7840 0.1282 0.218 Uiso 1 1 calc GR . . . .
H90P H 0.9630 0.7174 0.0849 0.218 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2349(15) . ?
Rh1 P3 2.3153(14) . ?
Rh1 N101 2.085(5) . ?
Rh1 C119 2.165(6) . ?
Rh1 C120 2.118(10) . ?
Rh1 C220 2.34(2) . ?
P2 C107 1.819(8) . ?
P2 C109 1.866(6) . ?
P2 C117 1.846(8) . ?
P2 C217 1.875(12) . ?
P3 C108 1.868(6) . ?
P3 C113 1.863(6) . ?
P3 C130 1.846(6) . ?
N101 C102 1.383(7) . ?
N101 C106 1.336(8) . ?
C102 C103 1.360(10) . ?
C102 C107 1.514(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.415(12) . ?
C104 H104 0.9500 . ?
C104 C105 1.367(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.392(8) . ?
C106 C108 1.487(8) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.505(10) . ?
C109 C111 1.517(11) . ?
C109 C112 1.540(9) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.529(8) . ?
C113 C115 1.532(10) . ?
C113 C116 1.526(9) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C117 H11S 0.9900 . ?
C117 H11T 0.9900 . ?
C117 C118 1.505(12) . ?
C118 H11U 0.9900 . ?
C118 H11V 0.9900 . ?
C118 C119 1.552(10) . ?
C119 H119 1.0000 . ?
C119 H11W 1.0000 . ?
C119 C120 1.320(11) . ?
C119 C218 1.550(14) . ?
C119 C220 1.336(14) . ?
C120 H120 1.0000 . ?
C120 C121 1.502(13) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.612(10) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C123 1.481(12) . ?
C122 C221 1.573(14) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.541(10) . ?
C123 C224 1.542(13) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C124 C125 1.520(11) . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C125 H12M 0.9900 . ?
C125 H12N 0.9900 . ?
C125 C126 1.561(12) . ?
C125 C224 1.550(13) . ?
C126 H12Q 0.9900 . ?
C126 H12R 0.9900 . ?
C126 C127 1.513(13) . ?
C127 H12S 0.9900 . ?
C127 H12T 0.9900 . ?
C127 C128 1.517(11) . ?
C128 H12U 0.9900 . ?
C128 H12V 0.9900 . ?
C128 C129 1.505(8) . ?
C129 H12W 0.9900 . ?
C129 H12X 0.9900 . ?
C129 C130 1.520(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C217 H21A 0.9900 . ?
C217 H21B 0.9900 . ?
C217 C218 1.507(15) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C220 H220 1.0000 . ?
C220 C221 1.502(16) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C224 H22C 0.9900 . ?
C224 H22D 0.9900 . ?
F1 C407 1.353(9) . ?
F2 C407 1.325(9) . ?
F3 C407 1.314(9) . ?
F4 C408 1.295(9) . ?
F5 C408 1.322(9) . ?
F6 C408 1.320(9) . ?
F7 C415 1.277(7) . ?
F7A C415 1.291(8) . ?
F8 C415 1.315(7) . ?
F8A C415 1.304(8) . ?
F9 C415 1.327(7) . ?
F9A C415 1.325(7) . ?
F10 C416 1.313(7) . ?
F10A C416 1.303(8) . ?
F11 C416 1.304(7) . ?
F11A C416 1.302(7) . ?
F12 C416 1.317(7) . ?
F12A C416 1.290(8) . ?
F13 C423 1.341(7) . ?
F13A C423 1.330(9) . ?
F14 C423 1.275(7) . ?
F14A C423 1.287(9) . ?
F15 C423 1.350(7) . ?
F15A C423 1.352(9) . ?
F16 C424 1.340(7) . ?
F16A C424 1.344(8) . ?
F17 C424 1.326(7) . ?
F17A C424 1.318(8) . ?
F18 C424 1.291(7) . ?
F18A C424 1.284(8) . ?
F19 C431 1.328(9) . ?
F20 C431 1.335(9) . ?
F21 C431 1.323(8) . ?
F22 C432 1.286(8) . ?
F22A C432 1.291(8) . ?
F23 C432 1.277(7) . ?
F23A C432 1.279(8) . ?
F24 C432 1.407(8) . ?
F24A C432 1.403(8) . ?
C401 C402 1.401(7) . ?
C401 C406 1.400(7) . ?
C401 B400 1.641(7) . ?
C402 H402 0.9500 . ?
C402 C403 1.383(8) . ?
C403 C404 1.380(8) . ?
C403 C407 1.507(8) . ?
C404 H404 0.9500 . ?
C404 C405 1.367(8) . ?
C405 C406 1.388(7) . ?
C405 C408 1.493(8) . ?
C406 H406 0.9500 . ?
C409 C410 1.418(7) . ?
C409 C414 1.400(7) . ?
C409 B400 1.635(7) . ?
C410 H410 0.9500 . ?
C410 C411 1.377(7) . ?
C411 C412 1.384(9) . ?
C411 C415 1.492(8) . ?
C412 H412 0.9500 . ?
C412 C413 1.375(8) . ?
C413 C414 1.382(7) . ?
C413 C416 1.514(8) . ?
C414 H414 0.9500 . ?
C417 C418 1.387(7) . ?
C417 C422 1.405(7) . ?
C417 B400 1.643(7) . ?
C418 H418 0.9500 . ?
C418 C419 1.389(7) . ?
C419 C420 1.375(8) . ?
C419 C423 1.497(8) . ?
C420 H420 0.9500 . ?
C420 C421 1.377(8) . ?
C421 C422 1.390(7) . ?
C421 C424 1.498(8) . ?
C422 H422 0.9500 . ?
C425 C426 1.401(7) . ?
C425 C430 1.394(7) . ?
C425 B400 1.652(7) . ?
C426 H426 0.9500 . ?
C426 C427 1.389(7) . ?
C427 C428 1.396(9) . ?
C427 C431 1.493(9) . ?
C428 H428 0.9500 . ?
C428 C429 1.357(8) . ?
C429 C430 1.405(7) . ?
C429 C432 1.499(9) . ?
C430 H430 0.9500 . ?
C901 H90A 0.9800 . ?
C901 H90B 0.9800 . ?
C901 H90C 0.9800 . ?
C901 C902 1.497(15) . ?
C902 H90D 0.9900 . ?
C902 H90E 0.9900 . ?
C902 C903 1.369(14) . ?
C903 H90F 0.9900 . ?
C903 H90G 0.9900 . ?
C903 C904 1.525(15) . ?
C904 H90H 0.9900 . ?
C904 H90I 0.9900 . ?
C904 C905 1.357(15) . ?
C905 H90J 0.9900 . ?
C905 H90K 0.9900 . ?
C905 C906 1.517(15) . ?
C906 H90L 0.9900 . ?
C906 H90M 0.9900 . ?
C906 C907 1.477(14) . ?
C907 H90N 0.9800 . ?
C907 H90O 0.9800 . ?
C907 H90P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P3 164.51(7) . . ?
P2 Rh1 C220 91.1(5) . . ?
P3 Rh1 C220 104.4(5) . . ?
N101 Rh1 P2 82.55(14) . . ?
N101 Rh1 P3 82.06(14) . . ?
N101 Rh1 C119 150.2(2) . . ?
N101 Rh1 C120 172.0(3) . . ?
N101 Rh1 C220 170.2(5) . . ?
C119 Rh1 P2 82.27(19) . . ?
C119 Rh1 P3 110.73(18) . . ?
C119 Rh1 C220 34.3(4) . . ?
C120 Rh1 P2 105.2(3) . . ?
C120 Rh1 P3 90.3(3) . . ?
C120 Rh1 C119 35.9(3) . . ?
C107 P2 Rh1 99.0(2) . . ?
C107 P2 C109 105.8(3) . . ?
C107 P2 C117 103.2(5) . . ?
C107 P2 C217 122.4(8) . . ?
C109 P2 Rh1 124.2(2) . . ?
C109 P2 C217 102.4(7) . . ?
C117 P2 Rh1 107.6(3) . . ?
C117 P2 C109 114.0(4) . . ?
C217 P2 Rh1 105.0(7) . . ?
C108 P3 Rh1 97.14(19) . . ?
C113 P3 Rh1 116.4(2) . . ?
C113 P3 C108 106.0(3) . . ?
C130 P3 Rh1 126.83(19) . . ?
C130 P3 C108 102.1(3) . . ?
C130 P3 C113 105.0(3) . . ?
C102 N101 Rh1 119.0(4) . . ?
C106 N101 Rh1 121.6(4) . . ?
C106 N101 C102 119.3(5) . . ?
N101 C102 C107 115.9(6) . . ?
C103 C102 N101 121.8(7) . . ?
C103 C102 C107 122.3(7) . . ?
C102 C103 H103 120.6 . . ?
C102 C103 C104 118.9(7) . . ?
C104 C103 H103 120.6 . . ?
C103 C104 H104 120.8 . . ?
C105 C104 C103 118.5(7) . . ?
C105 C104 H104 120.8 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.7(7) . . ?
C106 C105 H105 119.6 . . ?
N101 C106 C105 120.7(6) . . ?
N101 C106 C108 117.5(5) . . ?
C105 C106 C108 121.8(6) . . ?
P2 C107 H10A 110.0 . . ?
P2 C107 H10B 110.0 . . ?
C102 C107 P2 108.5(5) . . ?
C102 C107 H10A 110.0 . . ?
C102 C107 H10B 110.0 . . ?
H10A C107 H10B 108.4 . . ?
P3 C108 H10C 109.4 . . ?
P3 C108 H10D 109.4 . . ?
C106 C108 P3 111.4(4) . . ?
C106 C108 H10C 109.4 . . ?
C106 C108 H10D 109.4 . . ?
H10C C108 H10D 108.0 . . ?
C110 C109 P2 109.3(5) . . ?
C110 C109 C111 108.3(7) . . ?
C110 C109 C112 110.2(6) . . ?
C111 C109 P2 108.6(5) . . ?
C111 C109 C112 109.9(7) . . ?
C112 C109 P2 110.4(5) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 P3 108.5(4) . . ?
C114 C113 C115 109.4(6) . . ?
C115 C113 P3 107.0(5) . . ?
C116 C113 P3 113.5(5) . . ?
C116 C113 C114 109.3(6) . . ?
C116 C113 C115 109.1(6) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C115 H11M 109.5 . . ?
C113 C115 H11N 109.5 . . ?
C113 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C113 C116 H11P 109.5 . . ?
C113 C116 H11Q 109.5 . . ?
C113 C116 H11R 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
P2 C117 H11S 111.5 . . ?
P2 C117 H11T 111.5 . . ?
H11S C117 H11T 109.4 . . ?
C118 C117 P2 101.1(6) . . ?
C118 C117 H11S 111.5 . . ?
C118 C117 H11T 111.5 . . ?
C117 C118 H11U 108.0 . . ?
C117 C118 H11V 108.0 . . ?
C117 C118 C119 117.1(8) . . ?
H11U C118 H11V 107.3 . . ?
C119 C118 H11U 108.0 . . ?
C119 C118 H11V 108.0 . . ?
Rh1 C119 H119 112.3 . . ?
Rh1 C119 H11W 109.4 . . ?
C118 C119 Rh1 113.0(5) . . ?
C118 C119 H119 112.3 . . ?
C120 C119 Rh1 70.1(5) . . ?
C120 C119 C118 129.1(8) . . ?
C120 C119 H119 112.3 . . ?
C218 C119 Rh1 114.4(9) . . ?
C218 C119 H11W 109.4 . . ?
C220 C119 Rh1 80.0(11) . . ?
C220 C119 H11W 109.4 . . ?
C220 C119 C218 130.2(14) . . ?
Rh1 C120 H120 112.9 . . ?
C119 C120 Rh1 74.0(5) . . ?
C119 C120 H120 112.9 . . ?
C119 C120 C121 125.5(9) . . ?
C121 C120 Rh1 112.5(7) . . ?
C121 C120 H120 112.9 . . ?
C120 C121 H12A 109.1 . . ?
C120 C121 H12B 109.1 . . ?
C120 C121 C122 112.3(8) . . ?
H12A C121 H12B 107.9 . . ?
C122 C121 H12A 109.1 . . ?
C122 C121 H12B 109.1 . . ?
C121 C122 H12C 111.1 . . ?
C121 C122 H12D 111.1 . . ?
H12C C122 H12D 109.1 . . ?
H12E C122 H12F 104.8 . . ?
C123 C122 C121 103.1(7) . . ?
C123 C122 H12C 111.1 . . ?
C123 C122 H12D 111.1 . . ?
C123 C122 H12E 102.0 . . ?
C123 C122 H12F 102.0 . . ?
C123 C122 C221 140.3(12) . . ?
C221 C122 H12E 102.0 . . ?
C221 C122 H12F 102.0 . . ?
C122 C123 H12I 111.0 . . ?
C122 C123 H12J 111.0 . . ?
C122 C123 H12G 107.4 . . ?
C122 C123 H12H 107.4 . . ?
C122 C123 C124 119.8(8) . . ?
C122 C123 C224 103.7(14) . . ?
H12I C123 H12J 109.0 . . ?
H12G C123 H12H 106.9 . . ?
C124 C123 H12G 107.4 . . ?
C124 C123 H12H 107.4 . . ?
C224 C123 H12I 111.0 . . ?
C224 C123 H12J 111.0 . . ?
C123 C124 H12K 108.8 . . ?
C123 C124 H12L 108.8 . . ?
H12K C124 H12L 107.7 . . ?
C125 C124 C123 113.7(10) . . ?
C125 C124 H12K 108.8 . . ?
C125 C124 H12L 108.8 . . ?
C124 C125 H12M 108.7 . . ?
C124 C125 H12N 108.7 . . ?
C124 C125 C126 114.3(9) . . ?
H12O C125 H12P 108.4 . . ?
H12M C125 H12N 107.6 . . ?
C126 C125 H12O 110.1 . . ?
C126 C125 H12P 110.1 . . ?
C126 C125 H12M 108.7 . . ?
C126 C125 H12N 108.7 . . ?
C224 C125 H12O 110.1 . . ?
C224 C125 H12P 110.1 . . ?
C224 C125 C126 108.1(9) . . ?
C125 C126 H12Q 108.6 . . ?
C125 C126 H12R 108.6 . . ?
H12Q C126 H12R 107.6 . . ?
C127 C126 C125 114.5(9) . . ?
C127 C126 H12Q 108.6 . . ?
C127 C126 H12R 108.6 . . ?
C126 C127 H12S 108.2 . . ?
C126 C127 H12T 108.2 . . ?
C126 C127 C128 116.2(7) . . ?
H12S C127 H12T 107.4 . . ?
C128 C127 H12S 108.2 . . ?
C128 C127 H12T 108.2 . . ?
C127 C128 H12U 108.4 . . ?
C127 C128 H12V 108.4 . . ?
H12U C128 H12V 107.4 . . ?
C129 C128 C127 115.6(7) . . ?
C129 C128 H12U 108.4 . . ?
C129 C128 H12V 108.4 . . ?
C128 C129 H12W 109.3 . . ?
C128 C129 H12X 109.3 . . ?
C128 C129 C130 111.6(6) . . ?
H12W C129 H12X 108.0 . . ?
C130 C129 H12W 109.3 . . ?
C130 C129 H12X 109.3 . . ?
P3 C130 H13A 108.6 . . ?
P3 C130 H13B 108.6 . . ?
C129 C130 P3 114.5(4) . . ?
C129 C130 H13A 108.6 . . ?
C129 C130 H13B 108.6 . . ?
H13A C130 H13B 107.6 . . ?
P2 C217 H21A 110.0 . . ?
P2 C217 H21B 110.0 . . ?
H21A C217 H21B 108.4 . . ?
C218 C217 P2 108.3(13) . . ?
C218 C217 H21A 110.0 . . ?
C218 C217 H21B 110.0 . . ?
C119 C218 H21C 110.4 . . ?
C119 C218 H21D 110.4 . . ?
C217 C218 C119 106.7(15) . . ?
C217 C218 H21C 110.4 . . ?
C217 C218 H21D 110.4 . . ?
H21C C218 H21D 108.6 . . ?
Rh1 C220 H220 113.2 . . ?
C119 C220 Rh1 65.8(9) . . ?
C119 C220 H220 113.2 . . ?
C119 C220 C221 128.0(18) . . ?
C221 C220 Rh1 114.1(14) . . ?
C221 C220 H220 113.2 . . ?
C122 C221 H22A 111.6 . . ?
C122 C221 H22B 111.6 . . ?
C220 C221 C122 100.7(12) . . ?
C220 C221 H22A 111.6 . . ?
C220 C221 H22B 111.6 . . ?
H22A C221 H22B 109.4 . . ?
C123 C224 C125 111.9(12) . . ?
C123 C224 H22C 109.2 . . ?
C123 C224 H22D 109.2 . . ?
C125 C224 H22C 109.2 . . ?
C125 C224 H22D 109.2 . . ?
H22C C224 H22D 107.9 . . ?
C402 C401 B400 121.9(4) . . ?
C406 C401 C402 115.2(4) . . ?
C406 C401 B400 122.6(4) . . ?
C401 C402 H402 119.2 . . ?
C403 C402 C401 121.6(5) . . ?
C403 C402 H402 119.2 . . ?
C402 C403 C407 119.0(6) . . ?
C404 C403 C402 121.7(5) . . ?
C404 C403 C407 119.3(6) . . ?
C403 C404 H404 121.0 . . ?
C405 C404 C403 118.1(5) . . ?
C405 C404 H404 121.0 . . ?
C404 C405 C406 120.6(5) . . ?
C404 C405 C408 119.5(6) . . ?
C406 C405 C408 119.9(6) . . ?
C401 C406 H406 118.6 . . ?
C405 C406 C401 122.8(5) . . ?
C405 C406 H406 118.6 . . ?
F1 C407 C403 112.3(6) . . ?
F2 C407 F1 102.4(7) . . ?
F2 C407 C403 113.1(6) . . ?
F3 C407 F1 107.5(6) . . ?
F3 C407 F2 106.3(6) . . ?
F3 C407 C403 114.3(7) . . ?
F4 C408 F5 106.6(8) . . ?
F4 C408 F6 105.5(6) . . ?
F4 C408 C405 113.8(6) . . ?
F5 C408 C405 111.7(6) . . ?
F6 C408 F5 104.7(7) . . ?
F6 C408 C405 113.8(7) . . ?
C410 C409 B400 121.9(4) . . ?
C414 C409 C410 115.0(5) . . ?
C414 C409 B400 123.0(4) . . ?
C409 C410 H410 118.9 . . ?
C411 C410 C409 122.2(5) . . ?
C411 C410 H410 118.9 . . ?
C410 C411 C412 120.7(5) . . ?
C410 C411 C415 119.5(5) . . ?
C412 C411 C415 119.8(5) . . ?
C411 C412 H412 120.8 . . ?
C413 C412 C411 118.5(5) . . ?
C413 C412 H412 120.8 . . ?
C412 C413 C414 121.0(5) . . ?
C412 C413 C416 119.3(5) . . ?
C414 C413 C416 119.7(5) . . ?
C409 C414 H414 118.8 . . ?
C413 C414 C409 122.4(5) . . ?
C413 C414 H414 118.8 . . ?
F7 C415 F8 107.0(7) . . ?
F7 C415 F9 105.9(7) . . ?
F7 C415 C411 115.9(6) . . ?
F7A C415 F8A 107.2(7) . . ?
F7A C415 F9A 105.0(7) . . ?
F7A C415 C411 115.0(6) . . ?
F8 C415 F9 103.4(7) . . ?
F8 C415 C411 112.0(5) . . ?
F8A C415 F9A 104.2(7) . . ?
F8A C415 C411 112.6(6) . . ?
F9 C415 C411 111.6(5) . . ?
F9A C415 C411 112.0(6) . . ?
F10 C416 F12 104.4(6) . . ?
F10 C416 C413 113.7(5) . . ?
F10A C416 C413 111.9(6) . . ?
F11 C416 F10 104.7(6) . . ?
F11 C416 F12 105.0(6) . . ?
F11 C416 C413 113.7(5) . . ?
F11A C416 F10A 105.9(7) . . ?
F11A C416 C413 111.0(6) . . ?
F12 C416 C413 114.3(5) . . ?
F12A C416 F10A 107.6(7) . . ?
F12A C416 F11A 107.4(7) . . ?
F12A C416 C413 112.7(6) . . ?
C418 C417 C422 116.1(4) . . ?
C418 C417 B400 120.9(4) . . ?
C422 C417 B400 122.8(4) . . ?
C417 C418 H418 119.0 . . ?
C417 C418 C419 122.0(5) . . ?
C419 C418 H418 119.0 . . ?
C418 C419 C423 120.4(5) . . ?
C420 C419 C418 121.5(5) . . ?
C420 C419 C423 118.0(5) . . ?
C419 C420 H420 121.4 . . ?
C419 C420 C421 117.2(5) . . ?
C421 C420 H420 121.4 . . ?
C420 C421 C422 122.0(5) . . ?
C420 C421 C424 119.5(5) . . ?
C422 C421 C424 118.4(5) . . ?
C417 C422 H422 119.5 . . ?
C421 C422 C417 121.0(5) . . ?
C421 C422 H422 119.5 . . ?
F13 C423 F15 99.6(5) . . ?
F13 C423 C419 111.8(5) . . ?
F13A C423 F15A 102.1(8) . . ?
F13A C423 C419 112.9(7) . . ?
F14 C423 F13 108.3(6) . . ?
F14 C423 F15 108.1(6) . . ?
F14 C423 C419 115.7(5) . . ?
F14A C423 F13A 107.2(8) . . ?
F14A C423 F15A 104.9(8) . . ?
F14A C423 C419 117.0(8) . . ?
F15 C423 C419 112.1(5) . . ?
F15A C423 C419 111.4(7) . . ?
F16 C424 C421 113.2(5) . . ?
F16A C424 C421 110.7(7) . . ?
F17 C424 F16 102.1(6) . . ?
F17 C424 C421 112.0(6) . . ?
F17A C424 F16A 103.8(7) . . ?
F17A C424 C421 112.7(7) . . ?
F18 C424 F16 105.2(6) . . ?
F18 C424 F17 107.6(6) . . ?
F18 C424 C421 115.6(6) . . ?
F18A C424 F16A 105.4(7) . . ?
F18A C424 F17A 107.4(8) . . ?
F18A C424 C421 115.9(7) . . ?
C426 C425 B400 121.3(4) . . ?
C430 C425 C426 116.7(4) . . ?
C430 C425 B400 121.7(4) . . ?
C425 C426 H426 119.0 . . ?
C427 C426 C425 121.9(5) . . ?
C427 C426 H426 119.0 . . ?
C426 C427 C428 120.6(6) . . ?
C426 C427 C431 120.9(6) . . ?
C428 C427 C431 118.5(5) . . ?
C427 C428 H428 121.0 . . ?
C429 C428 C427 117.9(5) . . ?
C429 C428 H428 121.0 . . ?
C428 C429 C430 122.3(5) . . ?
C428 C429 C432 118.7(5) . . ?
C430 C429 C432 119.0(5) . . ?
C425 C430 C429 120.6(5) . . ?
C425 C430 H430 119.7 . . ?
C429 C430 H430 119.7 . . ?
F19 C431 F20 107.0(7) . . ?
F19 C431 C427 113.1(5) . . ?
F20 C431 C427 111.4(6) . . ?
F21 C431 F19 106.5(6) . . ?
F21 C431 F20 105.2(6) . . ?
F21 C431 C427 113.1(7) . . ?
F22 C432 F24 100.6(6) . . ?
F22 C432 C429 116.1(5) . . ?
F22A C432 F24A 100.1(7) . . ?
F22A C432 C429 116.0(7) . . ?
F23 C432 F22 111.7(7) . . ?
F23 C432 F24 101.8(6) . . ?
F23 C432 C429 116.1(6) . . ?
F23A C432 F22A 111.2(8) . . ?
F23A C432 F24A 101.0(7) . . ?
F23A C432 C429 117.3(7) . . ?
F24 C432 C429 108.2(6) . . ?
F24A C432 C429 108.5(6) . . ?
C401 B400 C417 111.8(4) . . ?
C401 B400 C425 111.4(4) . . ?
C409 B400 C401 104.8(4) . . ?
C409 B400 C417 113.2(4) . . ?
C409 B400 C425 112.4(4) . . ?
C417 B400 C425 103.5(4) . . ?
H90A C901 H90B 109.5 . . ?
H90A C901 H90C 109.5 . . ?
H90B C901 H90C 109.5 . . ?
C902 C901 H90A 109.5 . . ?
C902 C901 H90B 109.5 . . ?
C902 C901 H90C 109.5 . . ?
C901 C902 H90D 108.1 . . ?
C901 C902 H90E 108.1 . . ?
H90D C902 H90E 107.3 . . ?
C903 C902 C901 116.9(12) . . ?
C903 C902 H90D 108.1 . . ?
C903 C902 H90E 108.1 . . ?
C902 C903 H90F 106.9 . . ?
C902 C903 H90G 106.9 . . ?
C902 C903 C904 121.6(11) . . ?
H90F C903 H90G 106.7 . . ?
C904 C903 H90F 106.9 . . ?
C904 C903 H90G 106.9 . . ?
C903 C904 H90H 106.6 . . ?
C903 C904 H90I 106.6 . . ?
H90H C904 H90I 106.6 . . ?
C905 C904 C903 122.8(10) . . ?
C905 C904 H90H 106.6 . . ?
C905 C904 H90I 106.6 . . ?
C904 C905 H90J 106.5 . . ?
C904 C905 H90K 106.5 . . ?
C904 C905 C906 123.3(11) . . ?
H90J C905 H90K 106.5 . . ?
C906 C905 H90J 106.5 . . ?
C906 C905 H90K 106.5 . . ?
C905 C906 H90L 110.3 . . ?
C905 C906 H90M 110.3 . . ?
H90L C906 H90M 108.5 . . ?
C907 C906 C905 107.2(11) . . ?
C907 C906 H90L 110.3 . . ?
C907 C906 H90M 110.3 . . ?
C906 C907 H90N 109.5 . . ?
C906 C907 H90O 109.5 . . ?
C906 C907 H90P 109.5 . . ?
H90N C907 H90O 109.5 . . ?
H90N C907 H90P 109.5 . . ?
H90O C907 H90P 109.5 . . ?

_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 3.322
_oxdiff_exptl_absorpt_empirical_full_min 0.492
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6357(11) 25841 45823 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3643(11) 25843 45823 nmt 1.0005 0.0018 0.0671 0.0016 -0.9999 0.0003 -0.0060
-0.0003 -1.0007

_twin_special_details            
;
Component 2 rotated by -179.9906° 
around [1.00 0.00 -0.00] (reciprocal) or [1.00 0.00 0.03] (direct)
;
####################################################################### 
# 
# 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_0565abc19s
_database_code_depnum_ccdc_archive 'CCDC 2025833'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [Rh(PONOP-14)(tBuCCCHCHtBu)][BArF4]
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0565abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 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_0565abc19s          
; 
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             2020-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H69 N O2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C71 H81 B F24 N O2 P2 Rh'
_chemical_formula_weight         1612.02
_chemical_absolute_configuration .
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.22570(10)
_cell_length_b                   18.19050(10)
_cell_length_c                   15.82860(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7551.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67311
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5250
_cell_measurement_theta_min      3.3200
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.353
_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    1.418
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -1 -7 0.0603
12 1 7 0.0617
-5 -3 9 0.1349
14 4 -5 0.1059
-7 7 7 0.1176
-1 11 -3 0.0890
7 -4 -9 0.0949
5 5 -9 0.1125
9 6 7 0.0238
-12 -8 -1 0.0933
-3 -12 -1 0.0938
-10 5 -7 0.0722
-16 4 -2 0.0995

_exptl_crystal_recrystallization_method 
'Crystals grown from Et2O-SiMe4 at 293 K'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.123
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
-12.7264 -0.9094 -6.7851 0.1584 -0.9277 -0.3382
12.1144 0.7038 7.1991 -0.1555 0.9072 0.3910
-5.4876 -3.0759 9.3460 -0.0088 -0.0003 1.0000
13.9195 3.8558 -4.8613 -0.1104 0.6148 -0.7809
-6.9089 7.0232 7.1278 -0.7877 -0.1375 0.6005
-1.3493 11.3974 -2.5584 -0.8761 -0.1426 -0.4605
7.1448 -4.2702 -8.5505 0.5990 0.1076 -0.7935
5.0192 4.5471 -8.9805 -0.1229 -0.0115 -0.9924
8.6020 5.7650 7.3162 -0.5929 0.7241 0.3524
-12.2785 -8.0107 -1.4385 0.6114 -0.7372 0.2878
-3.4529 -11.5019 -1.0319 0.9413 -0.2410 0.2364
-9.7551 4.9846 -7.2221 -0.2931 -0.7695 -0.5674
-15.6843 3.7693 -2.2915 -0.3499 -0.9367 0.0082

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96134
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        70.067
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         6.328
_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     17.00 116.00   1.00    2.50    --   41.82  37.00-150.00   99
  2  ω    -21.00  74.00   1.00    2.50    --   41.82 -77.00-150.00   95
  3  ω      6.00  83.00   1.00    2.50    --   41.82 -99.00 -90.00   77
  4  ω     97.00 178.00   1.00   10.00    --  107.00 125.00 150.00   81
  5  ω     78.00 178.00   1.00   10.00    --  107.00  61.00 120.00  100
  6  ω    104.00 178.00   1.00   10.00    --  107.00  99.00 136.00   74
  7  ω     97.00 178.00   1.00   10.00    --  107.00 125.00   0.00   81
  8  ω     34.00 112.00   1.00   10.00    --  107.00-125.00  90.00   78
  9  ω    103.00 178.00   1.00   10.00    --  107.00  77.00  60.00   75
 10  ω    103.00 178.00   1.00   10.00    --  107.00  77.00   0.00   75
 11  ω     24.00 107.00   1.00   10.00    --  107.00 -94.00  90.00   83
 12  ω    -66.00  33.00   1.00    2.50    --  -41.82  37.00 120.00   99
 13  ω     14.00 115.00   1.00    2.50    --   41.82  57.00  60.00  101
 14  ω     17.00 116.00   1.00    2.50    --   41.82  37.00 -30.00   99
 15  ω     78.00 178.00   1.00   10.00    --  107.00  61.00 -30.00  100
 16  ω     81.00 178.00   1.00   10.00    --  107.00  45.00-120.00   97
 17  ω     78.00 178.00   1.00   10.00    --  107.00  61.00-180.00  100
 18  ω     24.00 107.00   1.00   10.00    --  107.00 -94.00 150.00   83
 19  ω     78.00 178.00   1.00   10.00    --  107.00  61.00  60.00  100
 20  ω     81.00 178.00   1.00   10.00    --  107.00  45.00 -60.00   97
 21  ω   -114.00 -14.00   1.00    2.50    --  -41.82 -57.00  90.00  100
 22  ω   -114.00 -14.00   1.00    2.50    --  -41.82 -57.00-150.00  100
 23  ω     14.00 115.00   1.00    2.50    --   41.82  57.00   0.00  101
 24  ω     78.00 114.00   1.00   10.00    --  107.00  61.00   0.00   36
 25  ω     34.00 112.00   1.00   10.00    --  107.00-125.00   0.00   78
;
_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      0.0062373000
_diffrn_orient_matrix_UB_12      -0.0815460000
_diffrn_orient_matrix_UB_13      -0.0241178000
_diffrn_orient_matrix_UB_21      0.0552608000
_diffrn_orient_matrix_UB_22      0.0014147000
_diffrn_orient_matrix_UB_23      0.0328804000
_diffrn_orient_matrix_UB_31      -0.0189185000
_diffrn_orient_matrix_UB_32      -0.0228057000
_diffrn_orient_matrix_UB_33      0.0883801000
_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         0.845
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                13478
_reflns_number_total             13711
_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         1.008
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 5988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         13711
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+4.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C216-F10 \\sim C216-F11 \\sim C216-F12 \\sim C216-F10A \\sim C216-F11A \\sim
C216-F12A
 with sigma of 0.01
 F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F10A
 with sigma of 0.01
 C213-F10 \\sim C213-F11 \\sim C213-F12 \\sim C213-F10A \\sim C213-F11A \\sim
C213-F12A
 with sigma of 0.01
 C223-F13 \\sim C223-F14 \\sim C223-F15 \\sim C223-F13A \\sim C223-F14A \\sim
C223-F15A
 with sigma of 0.01
 F13-F14 \\sim F14-F15 \\sim F15-F13 \\sim F13A-F14A \\sim F14A-F15A \\sim
F15A-F13A
 with sigma of 0.01
 C219-F13 \\sim C219-F14 \\sim C219-F15 \\sim C219-F13A \\sim C219-F14A \\sim
C219-F15A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F5 \\sim F6
\\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim F10A
\\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim F13A \\sim F14 \\sim
F14A \\sim F15 \\sim F15A \\sim F16 \\sim F17 \\sim F18 \\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(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F7A) \\sim
Ueq, Uanis(F8) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9A)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F14A) \\sim Ueq,
Uanis(F15) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24)
\\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(F12) = Uanis(F12A)
Uanis(F10A) = Uanis(F10)
Uanis(F11A) = Uanis(F11)
Uanis(F7A) = Uanis(F7)
Uanis(F9) = Uanis(F8A)
Uanis(F9A) = Uanis(F8)
Uanis(F13) = Uanis(F13A)
Uanis(F15A) = Uanis(F15)
Uanis(F14A) = Uanis(F14)
Uanis(F3A) = Uanis(F3)
Uanis(F2) = Uanis(F2A)
Uanis(F1A) = Uanis(F1)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Fixed Sof: F10(0.5) F10A(0.5) F11(0.5) F11A(0.5) F12(0.5) F12A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C117(H11V,H11W), C118(H11X,H11Y), C119(H11Z,H), C120(H12D,H12E), C121(H12F,
 H12G), C122(H12H,H12I), C123(H12J,H12K), C124(H12L,H12M), C125(H12N,H12O),
 C126(H12P,H12Q), C127(H12R,H12S), C128(H12T,H12U), C129(H12V,H12W), C130(H13D,
 H13E)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C103(H103), C104(H104), C105(H105), 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:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C110(H11D,H11E,H11F), C111(H11G,H11H,
 H11I), C112(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R),
 C116(H11S,H11T,H11U)
;
_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 -2.42636(2) -2.17664(2) -2.67839(2) 0.02104(8) Uani 1 1 d . . . . .
P2 P -2.51224(4) -2.17021(5) -2.71052(6) 0.02395(19) Uani 1 1 d . . . . .
P3 P -2.35313(3) -2.20916(5) -2.60568(6) 0.0263(2) Uani 1 1 d . . . . .
O107 O -2.53525(10) -2.18429(17) -2.6116(2) 0.0327(6) Uani 1 1 d . . . . .
O108 O -2.37775(10) -2.28366(17) -2.5551(2) 0.0352(7) Uani 1 1 d . . . . .
N101 N -2.45709(12) -2.23325(19) -2.5795(2) 0.0274(7) Uani 1 1 d . . . . .
C2 C -2.39936(13) -2.16318(19) -2.8038(2) 0.0212(7) Uani 1 1 d . . . . .
C3 C -2.39459(13) -2.1012(2) -2.7718(2) 0.0241(7) Uani 1 1 d . . . . .
C4 C -2.39765(13) -2.2243(2) -2.8622(2) 0.0240(7) Uani 1 1 d . . . . .
H4 H -2.3963 -2.2137 -2.9209 0.029 Uiso 1 1 calc R . . . .
C5 C -2.39787(16) -2.2941(2) -2.8386(3) 0.0296(8) Uani 1 1 d . . . . .
H5 H -2.4018 -2.3033 -2.7798 0.036 Uiso 1 1 calc R . . . .
C6 C -2.37496(15) -2.0249(2) -2.7559(3) 0.0302(8) Uani 1 1 d . . . . .
C7 C -2.40193(18) -1.9904(2) -2.6805(4) 0.0443(10) Uani 1 1 d . . . . .
H7A H -2.3961 -2.0207 -2.6302 0.066 Uiso 1 1 calc GR . . . .
H7B H -2.4386 -1.9874 -2.6919 0.066 Uiso 1 1 calc GR . . . .
H7C H -2.3884 -1.9409 -2.6708 0.066 Uiso 1 1 calc GR . . . .
C8 C -2.38198(19) -1.9746(2) -2.8329(3) 0.0394(10) Uani 1 1 d . . . . .
H8A H -2.4185 -1.9670 -2.8432 0.059 Uiso 1 1 calc GR . . . .
H8B H -2.3664 -1.9976 -2.8826 0.059 Uiso 1 1 calc GR . . . .
H8C H -2.3656 -1.9272 -2.8221 0.059 Uiso 1 1 calc GR . . . .
C9 C -2.31680(18) -2.0310(3) -2.7396(4) 0.0430(11) Uani 1 1 d . . . . .
H9A H -2.2991 -2.0399 -2.7932 0.064 Uiso 1 1 calc GR . . . .
H9B H -2.3102 -2.0720 -2.7008 0.064 Uiso 1 1 calc GR . . . .
H9C H -2.3043 -1.9852 -2.7145 0.064 Uiso 1 1 calc GR . . . .
C10 C -2.39256(18) -2.3612(2) -2.8951(3) 0.0356(9) Uani 1 1 d . . . . .
C11 C -2.3905(3) -2.3416(3) -2.9871(4) 0.073(2) Uani 1 1 d . . . . .
H11A H -2.3607 -2.3105 -2.9978 0.110 Uiso 1 1 calc GR . . . .
H11B H -2.4216 -2.3150 -3.0028 0.110 Uiso 1 1 calc GR . . . .
H11C H -2.3879 -2.3866 -3.0209 0.110 Uiso 1 1 calc GR . . . .
C12 C -2.4365(3) -2.4130(3) -2.8783(5) 0.071(2) Uani 1 1 d . . . . .
H12A H -2.4684 -2.3904 -2.8975 0.107 Uiso 1 1 calc GR . . . .
H12B H -2.4386 -2.4232 -2.8176 0.107 Uiso 1 1 calc GR . . . .
H12C H -2.4309 -2.4591 -2.9091 0.107 Uiso 1 1 calc GR . . . .
C13 C -2.3430(3) -2.4018(3) -2.8694(6) 0.076(2) Uani 1 1 d . . . . .
H13A H -2.3428 -2.4096 -2.8081 0.114 Uiso 1 1 calc GR . . . .
H13B H -2.3134 -2.3722 -2.8856 0.114 Uiso 1 1 calc GR . . . .
H13C H -2.3415 -2.4495 -2.8982 0.114 Uiso 1 1 calc GR . . . .
C102 C -2.50679(15) -2.2272(2) -2.5602(3) 0.0309(8) Uani 1 1 d . . . . .
C103 C -2.52828(16) -2.2645(3) -2.4932(3) 0.0381(10) Uani 1 1 d . . . . .
H103 H -2.5631 -2.2575 -2.4785 0.046 Uiso 1 1 calc R . . . .
C104 C -2.49789(18) -2.3121(3) -2.4484(3) 0.0402(10) Uani 1 1 d . . . . .
H104 H -2.5122 -2.3394 -2.4030 0.048 Uiso 1 1 calc R . . . .
C105 C -2.44664(18) -2.3213(2) -2.4682(3) 0.0388(10) Uani 1 1 d . . . . .
H105 H -2.4257 -2.3548 -2.4380 0.047 Uiso 1 1 calc R . . . .
C106 C -2.42764(14) -2.2792(2) -2.5337(3) 0.0309(9) Uani 1 1 d . . . . .
C109 C -2.54752(15) -2.2449(2) -2.7668(3) 0.0311(8) Uani 1 1 d . . . . .
C110 C -2.53056(19) -2.3186(2) -2.7269(3) 0.0403(11) Uani 1 1 d . . . . .
H11D H -2.5396 -2.3190 -2.6668 0.060 Uiso 1 1 calc GR . . . .
H11E H -2.4936 -2.3240 -2.7329 0.060 Uiso 1 1 calc GR . . . .
H11F H -2.5478 -2.3593 -2.7557 0.060 Uiso 1 1 calc GR . . . .
C111 C -2.53396(16) -2.2467(3) -2.8612(3) 0.0337(9) Uani 1 1 d . . . . .
H11G H -2.4969 -2.2502 -2.8677 0.050 Uiso 1 1 calc GR . . . .
H11H H -2.5462 -2.2016 -2.8884 0.050 Uiso 1 1 calc GR . . . .
H11I H -2.5501 -2.2894 -2.8877 0.050 Uiso 1 1 calc GR . . . .
C112 C -2.60507(16) -2.2356(3) -2.7554(3) 0.0416(10) Uani 1 1 d . . . . .
H11J H -2.6162 -2.1902 -2.7834 0.062 Uiso 1 1 calc GR . . . .
H11K H -2.6131 -2.2328 -2.6951 0.062 Uiso 1 1 calc GR . . . .
H11L H -2.6228 -2.2777 -2.7806 0.062 Uiso 1 1 calc GR . . . .
C113 C -2.33120(16) -2.1582(3) -2.5083(3) 0.0366(10) Uani 1 1 d . . . . .
C114 C -2.37823(17) -2.1261(3) -2.4653(3) 0.0476(12) Uani 1 1 d . . . . .
H11M H -2.3983 -2.1659 -2.4401 0.071 Uiso 1 1 calc GR . . . .
H11N H -2.3990 -2.1001 -2.5072 0.071 Uiso 1 1 calc GR . . . .
H11O H -2.3676 -2.0917 -2.4211 0.071 Uiso 1 1 calc GR . . . .
C115 C -2.2947(2) -2.0953(3) -2.5309(4) 0.0529(13) Uani 1 1 d . . . . .
H11P H -2.3135 -2.0569 -2.5611 0.079 Uiso 1 1 calc GR . . . .
H11Q H -2.2673 -2.1141 -2.5670 0.079 Uiso 1 1 calc GR . . . .
H11R H -2.2801 -2.0748 -2.4790 0.079 Uiso 1 1 calc GR . . . .
C116 C -2.3042(2) -2.2105(4) -2.4475(4) 0.0620(16) Uani 1 1 d . . . . .
H11S H -2.3238 -2.2562 -2.4427 0.093 Uiso 1 1 calc GR . . . .
H11T H -2.3014 -2.1873 -2.3918 0.093 Uiso 1 1 calc GR . . . .
H11U H -2.2700 -2.2216 -2.4690 0.093 Uiso 1 1 calc GR . . . .
C117 C -2.54701(15) -2.0841(2) -2.7316(3) 0.0329(9) Uani 1 1 d . . . . .
H11V H -2.5807 -2.0873 -2.7036 0.040 Uiso 1 1 calc R . . . .
H11W H -2.5281 -2.0433 -2.7045 0.040 Uiso 1 1 calc R . . . .
C118 C -2.55568(16) -2.0641(2) -2.8246(3) 0.0337(9) Uani 1 1 d . . . . .
H11X H -2.5769 -2.1026 -2.8513 0.040 Uiso 1 1 calc R . . . .
H11Y H -2.5748 -2.0172 -2.8275 0.040 Uiso 1 1 calc R . . . .
C119 C -2.50644(16) -2.0560(2) -2.8747(3) 0.0344(9) Uani 1 1 d . . . . .
H11Z H -2.4852 -2.1002 -2.8652 0.041 Uiso 1 1 calc R . . . .
H H -2.4874 -2.0131 -2.8526 0.041 Uiso 1 1 calc R . . . .
C120 C -2.51401(17) -2.0460(3) -2.9697(3) 0.0391(10) Uani 1 1 d . . . . .
H12D H -2.5386 -2.0055 -2.9791 0.047 Uiso 1 1 calc R . . . .
H12E H -2.5292 -2.0914 -2.9931 0.047 Uiso 1 1 calc R . . . .
C121 C -2.46459(17) -2.0287(2) -3.0186(3) 0.0368(9) Uani 1 1 d . . . . .
H12F H -2.4731 -2.0224 -3.0791 0.044 Uiso 1 1 calc R . . . .
H12G H -2.4508 -1.9814 -2.9979 0.044 Uiso 1 1 calc R . . . .
C122 C -2.42319(16) -2.0869(2) -3.0110(3) 0.0321(9) Uani 1 1 d . . . . .
H12H H -2.4374 -2.1347 -3.0293 0.039 Uiso 1 1 calc R . . . .
H12I H -2.4135 -2.0916 -2.9508 0.039 Uiso 1 1 calc R . . . .
C123 C -2.37534(17) -2.0709(2) -3.0627(3) 0.0356(9) Uani 1 1 d . . . . .
H12J H -2.3631 -2.0210 -3.0482 0.043 Uiso 1 1 calc R . . . .
H12K H -2.3847 -2.0705 -3.1233 0.043 Uiso 1 1 calc R . . . .
C124 C -2.33111(18) -2.1254(2) -3.0501(3) 0.0362(9) Uani 1 1 d . . . . .
H12L H -2.3446 -2.1760 -3.0548 0.043 Uiso 1 1 calc R . . . .
H12M H -2.3061 -2.1183 -3.0963 0.043 Uiso 1 1 calc R . . . .
C125 C -2.30332(16) -2.1177(2) -2.9653(3) 0.0334(9) Uani 1 1 d . . . . .
H12N H -2.2879 -2.0682 -2.9622 0.040 Uiso 1 1 calc R . . . .
H12O H -2.3286 -2.1216 -2.9191 0.040 Uiso 1 1 calc R . . . .
C126 C -2.26177(18) -2.1749(2) -2.9510(3) 0.0380(10) Uani 1 1 d . . . . .
H12P H -2.2334 -2.1648 -2.9907 0.046 Uiso 1 1 calc R . . . .
H12Q H -2.2757 -2.2239 -2.9653 0.046 Uiso 1 1 calc R . . . .
C127 C -2.23999(17) -2.1779(3) -2.8608(3) 0.0373(10) Uani 1 1 d . . . . .
H12R H -2.2078 -2.2063 -2.8613 0.045 Uiso 1 1 calc R . . . .
H12S H -2.2320 -2.1274 -2.8417 0.045 Uiso 1 1 calc R . . . .
C128 C -2.27726(15) -2.2134(2) -2.7981(3) 0.0340(9) Uani 1 1 d . . . . .
H12T H -2.3094 -2.1850 -2.7989 0.041 Uiso 1 1 calc R . . . .
H12U H -2.2852 -2.2637 -2.8182 0.041 Uiso 1 1 calc R . . . .
C129 C -2.25905(15) -2.2185(3) -2.7079(3) 0.0357(9) Uani 1 1 d . . . . .
H12V H -2.2528 -2.1682 -2.6863 0.043 Uiso 1 1 calc R . . . .
H12W H -2.2262 -2.2453 -2.7067 0.043 Uiso 1 1 calc R . . . .
C130 C -2.29753(15) -2.2581(2) -2.6482(3) 0.0333(9) Uani 1 1 d . . . . .
H13D H -2.2778 -2.2767 -2.5993 0.040 Uiso 1 1 calc R . . . .
H13E H -2.3105 -2.3016 -2.6789 0.040 Uiso 1 1 calc R . . . .
F1 F -2.61517(16) -2.5234(4) -2.0207(3) 0.0809(16) Uani 0.784(7) 1 d D U P A 1
F1A F -2.7033(4) -2.5192(13) -1.9651(8) 0.0809(16) Uani 0.216(7) 1 d D U P A 2
F2 F -2.6681(3) -2.4572(3) -1.9584(3) 0.0918(19) Uani 0.784(7) 1 d D U P A 1
F2A F -2.6371(8) -2.5633(9) -2.0195(9) 0.0918(19) Uani 0.216(7) 1 d D U P A 2
F3 F -2.6857(2) -2.5679(3) -1.9927(3) 0.0831(18) Uani 0.784(7) 1 d D U P A 1
F3A F -2.6382(8) -2.4557(8) -1.9753(9) 0.0831(18) Uani 0.216(7) 1 d D U P A 2
F4 F -2.78811(15) -2.5068(2) -2.3407(2) 0.0744(12) Uani 1 1 d . U . . .
F5 F -2.77688(15) -2.59889(17) -2.2635(2) 0.0662(9) Uani 1 1 d . U . . .
F6 F -2.82559(13) -2.5184(3) -2.2194(3) 0.0889(14) Uani 1 1 d . U . . .
F7 F -2.6351(2) -2.1892(3) -1.9652(3) 0.0905(18) Uani 0.853(5) 1 d D U P B 1
F7A F -2.6910(10) -2.0812(9) -1.9790(12) 0.0905(18) Uani 0.147(5) 1 d D U P B 2
F8 F -2.6525(2) -2.0797(2) -2.0005(2) 0.0717(14) Uani 0.853(5) 1 d D U P B 1
F8A F -2.6206(4) -2.1326(15) -2.0029(10) 0.0687(13) Uani 0.147(5) 1 d D U P B 2
F9 F -2.70641(17) -2.1459(3) -1.9386(2) 0.0687(13) Uani 0.853(5) 1 d D U P B 1
F9A F -2.6770(10) -2.1876(10) -1.9342(7) 0.0717(14) Uani 0.147(5) 1 d D U P B 2
F10 F -2.8008(3) -2.1225(5) -2.2949(5) 0.087(2) Uani 0.5 1 d D U P C 1
F10A F -2.8432(2) -2.1927(5) -2.1874(6) 0.087(2) Uani 0.5 1 d D U P C 2
F11 F -2.8376(2) -2.2073(4) -2.2299(6) 0.081(2) Uani 0.5 1 d D U P C 1
F11A F -2.8168(3) -2.0838(4) -2.1937(6) 0.081(2) Uani 0.5 1 d D U P C 2
F12 F -2.8294(2) -2.1044(4) -2.1715(5) 0.0714(19) Uani 0.5 1 d D U P C 1
F12A F -2.8117(3) -2.1528(5) -2.2993(4) 0.0714(19) Uani 0.5 1 d D U P C 2
F13 F -2.49865(16) -2.4986(2) -2.1811(5) 0.0829(16) Uani 0.824(8) 1 d D U P D 1
F13A F -2.4352(7) -2.4472(9) -2.2726(15) 0.0829(16) Uani 0.176(8) 1 d D U P D 2
F14 F -2.4664(3) -2.4754(3) -2.2985(4) 0.099(2) Uani 0.824(8) 1 d D U P D 1
F14A F -2.4516(10) -2.4457(11) -2.1423(10) 0.099(2) Uani 0.176(8) 1 d D U P D 2
F15 F -2.42943(14) -2.4389(2) -2.1870(5) 0.0733(16) Uani 0.824(8) 1 d D U P D 1
F15A F -2.4996(6) -2.5044(5) -2.2252(17) 0.0733(16) Uani 0.176(8) 1 d D U P D 2
F16 F -2.49469(14) -2.12496(17) -2.1907(3) 0.0806(13) Uani 1 1 d . U . . .
F17 F -2.43007(12) -2.17667(18) -2.2437(5) 0.0968(19) Uani 1 1 d . U . . .
F18 F -2.49004(17) -2.1396(2) -2.3215(3) 0.0865(13) Uani 1 1 d . U . . .
F19 F -2.67892(15) -2.47941(15) -2.5389(2) 0.0624(9) Uani 1 1 d . U . . .
F20 F -2.60035(14) -2.4558(2) -2.5473(2) 0.0707(10) Uani 1 1 d . U . . .
F21 F -2.65184(19) -2.41097(17) -2.63802(19) 0.0754(12) Uani 1 1 d . U . . .
F22 F -2.70582(12) -2.11563(15) -2.4790(2) 0.0538(8) Uani 1 1 d . U . . .
F23 F -2.62751(11) -2.11802(14) -2.5132(2) 0.0503(7) Uani 1 1 d . U . . .
F24 F -2.68380(13) -2.15542(14) -2.60065(18) 0.0523(8) Uani 1 1 d . U . . .
C201 C -2.67382(13) -2.3916(2) -2.2179(2) 0.0225(7) Uani 1 1 d . . . . .
C202 C -2.65899(15) -2.4193(2) -2.1392(3) 0.0285(8) Uani 1 1 d . . . . .
H202 H -2.6314 -2.3964 -2.1105 0.034 Uiso 1 1 calc R . . . .
C203 C -2.68305(15) -2.4790(2) -2.1013(3) 0.0332(9) Uani 1 1 d D . . . .
C204 C -2.72339(16) -2.5138(2) -2.1413(3) 0.0329(9) Uani 1 1 d . . . . .
H204 H -2.7397 -2.5549 -2.1159 0.039 Uiso 1 1 calc R . . . .
C205 C -2.73933(15) -2.4876(2) -2.2183(3) 0.0300(8) Uani 1 1 d . . . . .
C206 C -2.71532(14) -2.4274(2) -2.2563(2) 0.0254(7) Uani 1 1 d . . . . .
H206 H -2.7274 -2.4102 -2.3094 0.031 Uiso 1 1 calc R . . . .
C207 C -2.66450(16) -2.5056(2) -2.0176(3) 0.0453(11) Uani 1 1 d D . . . .
C208 C -2.78310(18) -2.5247(3) -2.2615(3) 0.0427(11) Uani 1 1 d . . . . .
C209 C -2.67827(12) -2.25124(17) -2.2056(2) 0.0210(7) Uani 1 1 d . . . . .
C210 C -2.66111(14) -2.2230(2) -2.1282(2) 0.0244(7) Uani 1 1 d . . . . .
H210 H -2.6288 -2.2379 -2.1073 0.029 Uiso 1 1 calc R . . . .
C211 C -2.69017(15) -2.17361(19) -2.0810(3) 0.0273(8) Uani 1 1 d D . . . .
C212 C -2.73709(15) -2.1494(2) -2.1092(3) 0.0304(8) Uani 1 1 d . . . . .
H212 H -2.7566 -2.1154 -2.0772 0.036 Uiso 1 1 calc R . . . .
C213 C -2.75481(14) -2.1764(2) -2.1857(3) 0.0317(8) Uani 1 1 d D . . . .
C214 C -2.72656(14) -2.2267(2) -2.2315(3) 0.0270(8) Uani 1 1 d . . . . .
H214 H -2.7404 -2.2453 -2.2826 0.032 Uiso 1 1 calc R . . . .
C215 C -2.67057(16) -2.1460(2) -1.9982(3) 0.0386(10) Uani 1 1 d D . . . .
C216 C -2.80585(17) -2.1517(3) -2.2183(3) 0.0494(12) Uani 1 1 d D . . . .
C217 C -2.58626(14) -2.31421(19) -2.2425(2) 0.0213(7) Uani 1 1 d . . . . .
C218 C -2.55649(14) -2.3780(2) -2.2334(3) 0.0275(8) Uani 1 1 d . . . . .
H218 H -2.5730 -2.4244 -2.2316 0.033 Uiso 1 1 calc R . . . .
C219 C -2.50381(14) -2.3753(2) -2.2271(3) 0.0333(9) Uani 1 1 d D . . . .
C220 C -2.47769(15) -2.3092(2) -2.2294(3) 0.0325(9) Uani 1 1 d . . . . .
H220 H -2.4416 -2.3076 -2.2237 0.039 Uiso 1 1 calc R . . . .
C221 C -2.50587(15) -2.2456(2) -2.2402(3) 0.0299(8) Uani 1 1 d . . . . .
C222 C -2.55891(14) -2.2483(2) -2.2459(3) 0.0257(7) Uani 1 1 d . . . . .
H222 H -2.5772 -2.2035 -2.2523 0.031 Uiso 1 1 calc R . . . .
C223 C -2.47420(16) -2.4453(3) -2.2204(3) 0.0536(14) Uani 1 1 d D . . . .
C224 C -2.47940(18) -2.1729(2) -2.2486(4) 0.0470(13) Uani 1 1 d . . . . .
C225 C -2.65511(12) -2.30854(19) -2.3586(2) 0.0191(6) Uani 1 1 d . . . . .
C226 C -2.64983(13) -2.36818(18) -2.4143(2) 0.0225(7) Uani 1 1 d . . . . .
H226 H -2.6439 -2.4158 -2.3916 0.027 Uiso 1 1 calc R . . . .
C227 C -2.65303(13) -2.36004(19) -2.5011(2) 0.0234(7) Uani 1 1 d . . . . .
C228 C -2.66147(13) -2.2919(2) -2.5374(2) 0.0226(7) Uani 1 1 d . . . . .
H228 H -2.6644 -2.2864 -2.5969 0.027 Uiso 1 1 calc R . . . .
C229 C -2.66556(12) -2.23157(18) -2.4838(2) 0.0210(7) Uani 1 1 d . . . . .
C230 C -2.66232(13) -2.24003(18) -2.3972(2) 0.0206(7) Uani 1 1 d . . . . .
H230 H -2.6651 -2.1977 -2.3624 0.025 Uiso 1 1 calc R . . . .
C231 C -2.64592(19) -2.4254(2) -2.5572(3) 0.0366(10) Uani 1 1 d . . . . .
C232 C -2.67104(16) -2.1559(2) -2.5195(3) 0.0299(8) Uani 1 1 d . . . . .
B200 B -2.64788(15) -2.3168(2) -2.2564(3) 0.0197(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3118(10) . ?
Rh1 P3 2.3159(9) . ?
Rh1 N101 2.040(3) . ?
Rh1 C2 2.121(4) . ?
Rh1 C3 2.182(4) . ?
P2 O107 1.697(3) . ?
P2 C109 1.869(4) . ?
P2 C117 1.843(4) . ?
P3 O108 1.701(3) . ?
P3 C113 1.888(5) . ?
P3 C130 1.836(4) . ?
O107 C102 1.352(5) . ?
O108 C106 1.354(5) . ?
N101 C102 1.343(5) . ?
N101 C106 1.349(5) . ?
C2 C3 1.243(5) . ?
C2 C4 1.447(5) . ?
C3 C6 1.502(5) . ?
C4 C5 1.324(5) . ?
C5 C10 1.519(6) . ?
C6 C7 1.523(7) . ?
C6 C8 1.534(6) . ?
C6 C9 1.551(6) . ?
C10 C11 1.501(8) . ?
C10 C12 1.513(7) . ?
C10 C13 1.550(8) . ?
C102 C103 1.380(6) . ?
C103 C104 1.375(7) . ?
C104 C105 1.390(7) . ?
C105 C106 1.382(6) . ?
C109 C110 1.547(6) . ?
C109 C111 1.537(6) . ?
C109 C112 1.530(6) . ?
C113 C114 1.525(6) . ?
C113 C115 1.533(8) . ?
C113 C116 1.528(7) . ?
C117 C118 1.535(6) . ?
C118 C119 1.522(6) . ?
C119 C120 1.527(6) . ?
C120 C121 1.542(7) . ?
C121 C122 1.521(6) . ?
C122 C123 1.526(6) . ?
C123 C124 1.539(6) . ?
C124 C125 1.534(6) . ?
C125 C126 1.523(6) . ?
C126 C127 1.539(7) . ?
C127 C128 1.535(6) . ?
C128 C129 1.508(6) . ?
C129 C130 1.559(6) . ?
F1 C207 1.335(6) . ?
F1A C207 1.336(8) . ?
F2 C207 1.288(6) . ?
F2A C207 1.272(8) . ?
F3 C207 1.323(6) . ?
F3A C207 1.322(8) . ?
F4 C208 1.302(6) . ?
F5 C208 1.360(6) . ?
F6 C208 1.303(6) . ?
F7 C215 1.325(5) . ?
F7A C215 1.330(9) . ?
F8 C215 1.297(5) . ?
F8A C215 1.334(9) . ?
F9 C215 1.333(5) . ?
F9A C215 1.275(8) . ?
F10 C216 1.330(7) . ?
F10A C216 1.325(7) . ?
F11 C216 1.323(7) . ?
F11A C216 1.327(7) . ?
F12 C216 1.292(6) . ?
F12A C216 1.291(7) . ?
F13 C223 1.318(6) . ?
F13A C223 1.316(9) . ?
F14 C223 1.369(6) . ?
F14A C223 1.369(9) . ?
F15 C223 1.292(5) . ?
F15A C223 1.266(8) . ?
F16 C224 1.326(7) . ?
F17 C224 1.298(6) . ?
F18 C224 1.333(8) . ?
F19 C231 1.341(6) . ?
F20 C231 1.326(6) . ?
F21 C231 1.315(5) . ?
F22 C232 1.334(5) . ?
F23 C232 1.337(5) . ?
F24 C232 1.328(5) . ?
C201 C202 1.398(5) . ?
C201 C206 1.406(5) . ?
C201 B200 1.639(5) . ?
C202 C203 1.392(6) . ?
C203 C204 1.386(6) . ?
C203 C207 1.493(6) . ?
C204 C205 1.373(6) . ?
C205 C206 1.400(5) . ?
C205 C208 1.497(6) . ?
C209 C210 1.402(5) . ?
C209 C214 1.404(5) . ?
C209 B200 1.645(5) . ?
C210 C211 1.395(5) . ?
C211 C212 1.381(6) . ?
C211 C215 1.495(6) . ?
C212 C213 1.387(6) . ?
C213 C214 1.382(5) . ?
C213 C216 1.504(6) . ?
C217 C218 1.405(5) . ?
C217 C222 1.398(5) . ?
C217 B200 1.632(5) . ?
C218 C219 1.386(5) . ?
C219 C220 1.385(6) . ?
C219 C223 1.494(6) . ?
C220 C221 1.384(6) . ?
C221 C222 1.395(5) . ?
C221 C224 1.499(6) . ?
C225 C226 1.405(5) . ?
C225 C230 1.401(5) . ?
C225 B200 1.635(6) . ?
C226 C227 1.385(5) . ?
C227 C228 1.385(5) . ?
C227 C231 1.496(5) . ?
C228 C229 1.391(5) . ?
C229 C230 1.382(5) . ?
C229 C232 1.495(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
P2 Rh1 P3 158.46(4) . . ?
N101 Rh1 P2 79.02(9) . . ?
N101 Rh1 P3 79.47(9) . . ?
N101 Rh1 C2 155.25(14) . . ?
N101 Rh1 C3 171.17(14) . . ?
C2 Rh1 P2 96.52(10) . . ?
C2 Rh1 P3 102.57(10) . . ?
C2 Rh1 C3 33.52(14) . . ?
C3 Rh1 P2 101.02(10) . . ?
C3 Rh1 P3 100.40(10) . . ?
O107 P2 Rh1 97.81(10) . . ?
O107 P2 C109 98.86(18) . . ?
O107 P2 C117 96.83(17) . . ?
C109 P2 Rh1 123.38(13) . . ?
C117 P2 Rh1 124.39(15) . . ?
C117 P2 C109 106.65(19) . . ?
O108 P3 Rh1 97.04(10) . . ?
O108 P3 C113 97.0(2) . . ?
O108 P3 C130 95.03(17) . . ?
C113 P3 Rh1 122.20(14) . . ?
C130 P3 Rh1 126.91(15) . . ?
C130 P3 C113 107.2(2) . . ?
C102 O107 P2 116.5(2) . . ?
C106 O108 P3 115.9(3) . . ?
C102 N101 Rh1 121.1(3) . . ?
C102 N101 C106 119.0(3) . . ?
C106 N101 Rh1 119.9(3) . . ?
C3 C2 Rh1 75.9(2) . . ?
C3 C2 C4 162.7(4) . . ?
C4 C2 Rh1 121.3(3) . . ?
C2 C3 Rh1 70.5(2) . . ?
C2 C3 C6 160.3(4) . . ?
C6 C3 Rh1 126.8(3) . . ?
C5 C4 C2 123.8(4) . . ?
C4 C5 C10 127.1(4) . . ?
C3 C6 C7 110.6(3) . . ?
C3 C6 C8 112.1(3) . . ?
C3 C6 C9 107.3(3) . . ?
C7 C6 C8 108.8(4) . . ?
C7 C6 C9 110.8(4) . . ?
C8 C6 C9 107.1(4) . . ?
C5 C10 C13 107.8(4) . . ?
C11 C10 C5 112.6(4) . . ?
C11 C10 C12 110.2(6) . . ?
C11 C10 C13 109.8(6) . . ?
C12 C10 C5 109.1(4) . . ?
C12 C10 C13 107.2(5) . . ?
O107 C102 C103 121.4(4) . . ?
N101 C102 O107 116.5(4) . . ?
N101 C102 C103 122.0(4) . . ?
C104 C103 C102 118.0(4) . . ?
C103 C104 C105 121.3(4) . . ?
C106 C105 C104 116.9(4) . . ?
O108 C106 C105 120.2(4) . . ?
N101 C106 O108 117.1(4) . . ?
N101 C106 C105 122.7(4) . . ?
C110 C109 P2 107.0(3) . . ?
C111 C109 P2 111.4(3) . . ?
C111 C109 C110 108.2(4) . . ?
C112 C109 P2 110.6(3) . . ?
C112 C109 C110 109.4(4) . . ?
C112 C109 C111 110.2(3) . . ?
C114 C113 P3 107.8(3) . . ?
C114 C113 C115 108.8(4) . . ?
C114 C113 C116 109.4(4) . . ?
C115 C113 P3 111.5(3) . . ?
C116 C113 P3 110.5(4) . . ?
C116 C113 C115 108.8(4) . . ?
C118 C117 P2 116.6(3) . . ?
C119 C118 C117 113.4(3) . . ?
C118 C119 C120 114.5(4) . . ?
C119 C120 C121 114.1(4) . . ?
C122 C121 C120 114.8(4) . . ?
C121 C122 C123 114.3(4) . . ?
C122 C123 C124 115.3(3) . . ?
C125 C124 C123 114.4(4) . . ?
C126 C125 C124 114.1(4) . . ?
C125 C126 C127 115.3(4) . . ?
C128 C127 C126 112.2(4) . . ?
C129 C128 C127 115.8(4) . . ?
C128 C129 C130 113.4(4) . . ?
C129 C130 P3 120.8(3) . . ?
C202 C201 C206 115.7(3) . . ?
C202 C201 B200 120.9(3) . . ?
C206 C201 B200 123.0(3) . . ?
C203 C202 C201 122.6(4) . . ?
C202 C203 C207 119.2(4) . . ?
C204 C203 C202 120.4(4) . . ?
C204 C203 C207 120.4(4) . . ?
C205 C204 C203 118.6(4) . . ?
C204 C205 C206 121.1(4) . . ?
C204 C205 C208 118.9(4) . . ?
C206 C205 C208 120.1(4) . . ?
C205 C206 C201 121.6(4) . . ?
F1 C207 C203 111.2(4) . . ?
F1A C207 C203 111.4(6) . . ?
F2 C207 F1 105.3(5) . . ?
F2 C207 F3 109.8(5) . . ?
F2 C207 C203 113.6(4) . . ?
F2A C207 F1A 107.0(8) . . ?
F2A C207 F3A 106.5(8) . . ?
F2A C207 C203 115.5(7) . . ?
F3 C207 F1 102.2(4) . . ?
F3 C207 C203 113.9(4) . . ?
F3A C207 F1A 102.2(8) . . ?
F3A C207 C203 113.4(6) . . ?
F4 C208 F5 103.7(4) . . ?
F4 C208 F6 112.6(5) . . ?
F4 C208 C205 113.9(4) . . ?
F5 C208 C205 111.5(4) . . ?
F6 C208 F5 101.6(4) . . ?
F6 C208 C205 112.5(4) . . ?
C210 C209 C214 115.3(3) . . ?
C210 C209 B200 122.5(3) . . ?
C214 C209 B200 121.7(3) . . ?
C211 C210 C209 121.9(3) . . ?
C210 C211 C215 119.9(4) . . ?
C212 C211 C210 121.3(4) . . ?
C212 C211 C215 118.8(4) . . ?
C211 C212 C213 117.9(4) . . ?
C212 C213 C216 119.5(4) . . ?
C214 C213 C212 120.9(4) . . ?
C214 C213 C216 119.6(4) . . ?
C213 C214 C209 122.7(4) . . ?
F7 C215 F9 102.5(4) . . ?
F7 C215 C211 112.8(4) . . ?
F7A C215 F8A 104.2(8) . . ?
F7A C215 C211 111.1(7) . . ?
F8 C215 F7 107.8(4) . . ?
F8 C215 F9 106.1(4) . . ?
F8 C215 C211 114.4(4) . . ?
F8A C215 C211 110.5(6) . . ?
F9 C215 C211 112.3(4) . . ?
F9A C215 F7A 106.9(8) . . ?
F9A C215 F8A 106.4(8) . . ?
F9A C215 C211 116.9(7) . . ?
F10 C216 C213 110.1(5) . . ?
F10A C216 F11A 104.8(6) . . ?
F10A C216 C213 111.2(5) . . ?
F11 C216 F10 104.0(6) . . ?
F11 C216 C213 112.3(5) . . ?
F11A C216 C213 111.8(5) . . ?
F12 C216 F10 107.7(6) . . ?
F12 C216 F11 106.7(6) . . ?
F12 C216 C213 115.3(5) . . ?
F12A C216 F10A 105.7(6) . . ?
F12A C216 F11A 106.2(6) . . ?
F12A C216 C213 116.3(4) . . ?
C218 C217 B200 122.7(3) . . ?
C222 C217 C218 115.3(3) . . ?
C222 C217 B200 121.8(3) . . ?
C219 C218 C217 122.2(3) . . ?
C218 C219 C223 119.6(4) . . ?
C220 C219 C218 121.4(4) . . ?
C220 C219 C223 119.0(4) . . ?
C221 C220 C219 117.8(4) . . ?
C220 C221 C222 120.7(3) . . ?
C220 C221 C224 120.1(4) . . ?
C222 C221 C224 119.2(4) . . ?
C221 C222 C217 122.6(3) . . ?
F13 C223 F14 101.7(5) . . ?
F13 C223 C219 114.0(4) . . ?
F13A C223 F14A 103.3(8) . . ?
F13A C223 C219 112.4(7) . . ?
F14 C223 C219 110.8(4) . . ?
F14A C223 C219 107.1(7) . . ?
F15 C223 F13 108.4(5) . . ?
F15 C223 F14 105.6(5) . . ?
F15 C223 C219 115.1(4) . . ?
F15A C223 F13A 110.4(8) . . ?
F15A C223 F14A 106.0(8) . . ?
F15A C223 C219 116.5(7) . . ?
F16 C224 F18 103.7(4) . . ?
F16 C224 C221 112.2(5) . . ?
F17 C224 F16 107.2(5) . . ?
F17 C224 F18 106.5(6) . . ?
F17 C224 C221 114.1(4) . . ?
F18 C224 C221 112.4(4) . . ?
C226 C225 B200 122.6(3) . . ?
C230 C225 C226 115.2(3) . . ?
C230 C225 B200 121.9(3) . . ?
C227 C226 C225 122.3(3) . . ?
C226 C227 C231 119.8(3) . . ?
C228 C227 C226 121.2(3) . . ?
C228 C227 C231 119.0(4) . . ?
C227 C228 C229 117.7(4) . . ?
C228 C229 C232 120.2(3) . . ?
C230 C229 C228 120.9(3) . . ?
C230 C229 C232 118.9(3) . . ?
C229 C230 C225 122.7(3) . . ?
F19 C231 C227 112.0(4) . . ?
F20 C231 F19 104.5(4) . . ?
F20 C231 C227 111.9(4) . . ?
F21 C231 F19 106.3(4) . . ?
F21 C231 F20 107.7(4) . . ?
F21 C231 C227 113.8(3) . . ?
F22 C232 F23 105.4(4) . . ?
F22 C232 C229 112.9(3) . . ?
F23 C232 C229 111.4(3) . . ?
F24 C232 F22 106.8(3) . . ?
F24 C232 F23 106.5(4) . . ?
F24 C232 C229 113.3(3) . . ?
C201 B200 C209 102.7(3) . . ?
C217 B200 C201 112.6(3) . . ?
C217 B200 C209 113.1(3) . . ?
C217 B200 C225 104.3(3) . . ?
C225 B200 C201 113.3(3) . . ?
C225 B200 C209 111.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.890
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_0598abc20s
_database_code_depnum_ccdc_archive 'CCDC 2025829'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

#====================================================================
# [{Rh(cis-PNP-14)}2COD][BArF4]2 - low quality, connectivity only
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT082_0598abc20s          
; 
PROBLEM: High R1 Value ..................................       0.18 Report  
RESPONSE: 
The data is of low quality and the resulting solution is to establish 
connectivity only.
;

_vrf_PLAT084_0598abc20s          
; 
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report 
RESPONSE: 
The data is of low quality and the resulting solution is to establish 
connectivity only.
;

_vrf_PLAT342_0598abc20s          
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0418 Ang.
RESPONSE: 
The data is of low quality and the resulting solution is to establish 
connectivity only.
;

_vrf_PLAT910_0598abc20s          
; 
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_PLAT302_0598abc20s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        21% Note   
PROBLME: Anion/Solvent/Minor-Residue Disorder (Resd  3  )        21% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2020-07-23
_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         'C66 H118 N2 P4 Rh2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C130 H142 B2 F48 N2 P4 Rh2'
_chemical_formula_weight         2995.77
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.8941(5)
_cell_length_b                   16.1966(4)
_cell_length_c                   37.3543(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.179(3)
_cell_angle_gamma                90
_cell_volume                     13386.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6710
_cell_measurement_theta_min      3.3010
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -22 0.0301
0 0 23 0.0024
-15 0 12 0.0479
15 0 -12 0.0512
0 10 -2 0.0732
1 -10 2 0.1074

_exptl_crystal_recrystallization_method 
'Crystals grown from Et2O-SiMe4 at 293 K'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.034
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
-0.0699 -0.2140 -22.3972 -0.9571 0.2459 0.1533
-0.2729 0.0940 22.5988 0.9532 -0.2447 -0.1778
-15.3298 -0.3977 12.4451 -0.0946 -0.3982 -0.9124
15.3506 -0.1418 -12.3545 0.1065 0.4431 0.8901
-0.3941 10.4609 -1.7633 -0.2292 -0.8717 0.4331
0.6676 -10.4570 1.5420 0.2310 0.8791 -0.4170

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            99942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         6.390
_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   -119.00  -5.00   1.00   10.00    --  -37.82 -37.00 -30.00  114
  2  ω    -72.00  42.00   1.00   10.00    --  -37.82  57.00-150.00  114
  3  ω   -126.00 -37.00   1.00   10.00    --  -37.82 178.00  90.00   89
  4  ω   -119.00 -32.00   1.00   10.00    --  -37.82 171.00 173.00   87
  5  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 -90.00  114
  6  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00-150.00  114
  7  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00  90.00  114
  8  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 -30.00  114
  9  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00   0.00  114
 10  ω    -71.00  43.00   1.00   10.00    --  -37.82  37.00 120.00  114
 11  ω   -118.00  -4.00   1.00   10.00    --  -37.82 -57.00 150.00  114
 12  ω     67.00 132.00   1.00   10.00    --   37.82 171.00 173.00   65
 13  ω    -42.00  72.00   1.00   10.00    --   37.82 -57.00 -30.00  114
 14  ω    104.00 178.00   1.00   40.00    --  112.00 111.00-180.00   74
 15  ω     29.00 109.00   1.00   40.00    --  112.00-111.00-120.00   80
 16  ω    103.00 178.00   1.00   40.00    --  112.00  77.00   0.00   75
 17  ω     25.00 149.00   1.00   40.00    --  112.00 -77.00  30.00  124
 18  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 150.00  101
 19  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00  90.00   82
 20  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00 -90.00   82
 21  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 120.00  101
 22  ω    104.00 178.00   1.00   40.00    --  112.00 111.00  60.00   74
 23  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  90.00  101
 24  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  60.00  101
 25  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -30.00   99
 26  ω     24.00 106.00   1.00   40.00    --  112.00 -94.00   0.00   82
 27  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -90.00   99
 28  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-180.00  101
 29  ω     77.00 178.00   1.00   40.00    --  112.00  61.00   0.00  101
 30  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-150.00  101
 31  ω     77.00 178.00   1.00   40.00    --  112.00  61.00  30.00  101
 32  ω     77.00 178.00   1.00   40.00    --  112.00  61.00-120.00  101
 33  ω     79.00 178.00   1.00   40.00    --  112.00  45.00 -60.00   99
 34  ω     29.00 109.00   1.00   40.00    --  112.00-111.00-150.00   80
 35  ω     77.00 126.00   1.00   40.00    --  112.00  61.00 -90.00   49
 36  ω     77.00 178.00   1.00   40.00    --  112.00  61.00 -30.00  101
;
_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      0.0412034000
_diffrn_orient_matrix_UB_12      -0.0131570000
_diffrn_orient_matrix_UB_13      0.0427294000
_diffrn_orient_matrix_UB_21      0.0198484000
_diffrn_orient_matrix_UB_22      -0.0843087000
_diffrn_orient_matrix_UB_23      -0.0102377000
_diffrn_orient_matrix_UB_31      0.0524105000
_diffrn_orient_matrix_UB_32      0.0421273000
_diffrn_orient_matrix_UB_33      -0.0074108000
_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         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17797
_reflns_number_total             22577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.044
_refine_diff_density_min         -3.317
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         22577
_refine_ls_number_restraints     3977
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1755
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3729
_refine_ls_wR_factor_ref         0.3884
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(3)
 0.43(3)
2. 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
3. Restrained distances
 C9-C8 \\sim C5-C4
 with sigma of 0.01
 C9-C10 \\sim C8-C7 \\sim C4-C11 \\sim C5-C6
 with sigma of 0.01
 C10-C11 \\sim C7-C6
 with sigma of 0.01
 P3-C113 \\sim P3-C130 \\sim P2-C109 \\sim P2-C117 \\sim P3-C108 \\sim P2-C107
\\sim P13-C230 \\sim P13-
 C208 \\sim P13-C213 \\sim P12-C217 \\sim P12-C207 \\sim P12-C209
 with sigma of 0.01
 C212-C209 \\sim C211-C209 \\sim C210-C209 \\sim C215-C213 \\sim C214-C213
\\sim C216-C213 \\sim C110-
 C109 \\sim C111-C109 \\sim C109-C112 \\sim C113-C116 \\sim C113-C114 \\sim
C113-C115
 with sigma of 0.01
 C108-C106 \\sim C107-C102 \\sim C208-C206 \\sim C202-C207
 with sigma of 0.01
 C130-C129 \\sim C128-C129 \\sim C128-C127 \\sim C127-C126 \\sim C125-C126
\\sim C125-C124 \\sim C123-
 C124 \\sim C122-C123 \\sim C122-C121 \\sim C121-C120 \\sim C119-C120 \\sim
C119-C118 \\sim C118-C117 ~
 C218-C217 \\sim C219-C218 \\sim C220-C219 \\sim C221-C220 \\sim C222-C221
\\sim C222-C223 \\sim C224-
 C223 \\sim C224-C225 \\sim C225-C226 \\sim C226-C227 \\sim C227-C228 \\sim
C228-C229 \\sim C230-C229
 with sigma of 0.01
 C117-C119 \\sim C118-C120 \\sim C119-C121 \\sim C120-C122 \\sim C121-C123
\\sim C122-C124 \\sim C123-
 C125 \\sim C124-C126 \\sim C125-C127 \\sim C126-C128 \\sim C127-C129 \\sim
C128-C130 \\sim C217-C219 ~
 C218-C220 \\sim C219-C221 \\sim C220-C222 \\sim C221-C223 \\sim C222-C224
\\sim C223-C225 \\sim C224-
 C226 \\sim C225-C227 \\sim C226-C228 \\sim C227-C229 \\sim C228-C230
 with sigma of 0.01
 C407-F401 \\sim C407-F402 \\sim C407-F403 \\sim C407-F501 \\sim C407-F502
\\sim C407-F503
 with sigma of 0.01
 F401-F402 \\sim F402-F403 \\sim F403-F401 \\sim F501-F502 \\sim F502-F503
\\sim F503-F501
 with sigma of 0.01
 C403-F401 \\sim C403-F402 \\sim C403-F403 \\sim C403-F501 \\sim C403-F502
\\sim C403-F503
 with sigma of 0.01
 C416-F410 \\sim C416-F411 \\sim C416-F412 \\sim C416-F510 \\sim C416-F511
\\sim C416-F512
 with sigma of 0.01
 F410-F411 \\sim F411-F412 \\sim F412-F410 \\sim F510-F511 \\sim F511-F512
\\sim F512-F510
 with sigma of 0.01
 C413-F410 \\sim C413-F411 \\sim C413-F412 \\sim C413-F510 \\sim C413-F511
\\sim C413-F512
 with sigma of 0.01
 C431-F419 \\sim C431-F420 \\sim C431-F421 \\sim C431-F519 \\sim C431-F520
\\sim C431-F521
 with sigma of 0.01
 F419-F420 \\sim F420-F421 \\sim F421-F419 \\sim F519-F520 \\sim F520-F521
\\sim F521-F519
 with sigma of 0.01
 C427-F419 \\sim C427-F420 \\sim C427-F421 \\sim C427-F519 \\sim C427-F520
\\sim C427-F521
 with sigma of 0.01
 C432-F422 \\sim C432-F423 \\sim C432-F424 \\sim C432-F522 \\sim C432-F523
\\sim C432-F524
 with sigma of 0.01
 F422-F423 \\sim F423-F424 \\sim F424-F422 \\sim F522-F523 \\sim F523-F524
\\sim F524-F522
 with sigma of 0.01
 C429-F422 \\sim C429-F423 \\sim C429-F424 \\sim C429-F522 \\sim C429-F523
\\sim C429-F524
 with sigma of 0.01
 C608-F604 \\sim C608-F605 \\sim C608-F606 \\sim C608-F704 \\sim C608-F705
\\sim C608-F706
 with sigma of 0.01
 F604-F605 \\sim F605-F606 \\sim F606-F604 \\sim F704-F705 \\sim F705-F706
\\sim F706-F704
 with sigma of 0.01
 C605-F604 \\sim C605-F605 \\sim C605-F606 \\sim C605-F704 \\sim C605-F705
\\sim C605-F706
 with sigma of 0.01
 C616-F610 \\sim C616-F611 \\sim C616-F612 \\sim C616-F710 \\sim C616-F711
\\sim C616-F712
 with sigma of 0.01
 F610-F611 \\sim F611-F612 \\sim F612-F610 \\sim F710-F711 \\sim F711-F712
\\sim F712-F710
 with sigma of 0.01
 C613-F610 \\sim C613-F611 \\sim C613-F612 \\sim C613-F710 \\sim C613-F711
\\sim C613-F712
 with sigma of 0.01
 C623-F613 \\sim C623-F614 \\sim C623-F615 \\sim C623-F713 \\sim C623-F714
\\sim C623-F715
 with sigma of 0.01
 F613-F614 \\sim F614-F615 \\sim F615-F613 \\sim F713-F714 \\sim F714-F715
\\sim F715-F713
 with sigma of 0.01
 C619-F613 \\sim C619-F614 \\sim C619-F615 \\sim C619-F713 \\sim C619-F714
\\sim C619-F715
 with sigma of 0.01
 C615-F607 \\sim C615-F608 \\sim C615-F609 \\sim C615-F707 \\sim C615-F708
\\sim C615-F709
 with sigma of 0.01
 F607-F608 \\sim F608-F609 \\sim F609-F607 \\sim F707-F708 \\sim F708-F709
\\sim F709-F707
 with sigma of 0.01
 C611-F607 \\sim C611-F608 \\sim C611-F609 \\sim C611-F707 \\sim C611-F708
\\sim C611-F709
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Fixed Sof: F401(0.5) F402(0.5) F403(0.5) F410(0.5) F411(0.5) F412(0.5)
 F419(0.5) F420(0.5) F421(0.5) F422(0.5) F423(0.5) F424(0.5) F501(0.5)
 F502(0.5) F503(0.5) F510(0.5) F511(0.5) F512(0.5) F519(0.5) F520(0.5)
 F521(0.5) F522(0.5) F523(0.5) F524(0.5) F604(0.5) F605(0.5) F606(0.5)
 F607(0.5) F608(0.5) F609(0.5) F610(0.5) F611(0.5) F612(0.5) F613(0.5)
 F614(0.5) F615(0.5) F704(0.5) F705(0.5) F706(0.5) F707(0.5) F708(0.5)
 F709(0.5) F710(0.5) F711(0.5) F712(0.5) F713(0.5) F714(0.5) F715(0.5)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C107(H10C,H10D),
 C108(H10E,H10F), C117(H11U,H11V), C118(H11W,H11X), C119(H11Y,H), C120(H12A,
 H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J),
 C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,H12R), C129(H12S,
 H12T), C130(H13A,H13B), C207(H20A,H20B), C208(H20C,H20D), C217(H21S,H21T),
 C218(H21U,H21V), C219(H21W,H21X), C220(H22A,H22B), C221(H22C,H22D), C222(H22E,
 H22F), C223(H22G,H22H), C224(H22I,H22J), C225(H22K,H22L), C226(H22M,H22N),
 C227(H22O,H22P), C228(H22Q,H22R), C229(H22S,H22T), C230(H23A,H23B)
6.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C203(H203), C204(H204), C205(H205),
 C402(H402), C404(H404), C406(H406), C410(H410), C412(H412), C414(H414),
 C418(H418), C420(H420), C422(H422), C426(H426), C428(H428), C430(H430),
 C602(H602), C604(H604), C606(H606), C610(H610), C612(H612), C614(H614),
 C618(H618), C620(H620), C622(H622), C626(H626), C628(H628), C630(H630)
6.d Fitted hexagon refined as free rotating group:
 N101(C102,C103,C104,C105,C106), N201(C202,C203,C204,C205,C206)
6.e Idealised Me refined as rotating group:
 C110(H11C,H11D,H11E), C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C114(H11L,
 H11M,H11N), C115(H11O,H11P,H11Q), C116(H11R,H11S,H11T), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L), C215(H21M,
 H21N,H21O), C216(H21P,H21Q,H21R)
;
_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 0.60357(15) 0.40940(17) 0.59294(10) 0.0684(6) Uani 1 1 d . U . . .
Rh11 Rh 0.39064(15) 0.3659(2) 0.40304(10) 0.0885(10) Uani 1 1 d . U . . .
P2 P 0.6029(4) 0.5423(6) 0.6134(2) 0.071(2) Uani 1 1 d D U . . .
P3 P 0.6224(4) 0.2759(6) 0.5924(2) 0.072(2) Uani 1 1 d D U . . .
P12 P 0.3632(4) 0.2287(6) 0.4009(3) 0.081(2) Uani 1 1 d D U . . .
P13 P 0.3974(4) 0.4994(7) 0.3870(3) 0.082(2) Uani 1 1 d D U . . .
N101 N 0.6490(9) 0.3891(11) 0.6539(4) 0.068(5) Uani 1 1 d . U . . .
C102 C 0.6669(10) 0.4568(8) 0.6785(5) 0.072(5) Uani 1 1 d DG U . . .
C103 C 0.6900(10) 0.4453(10) 0.7183(5) 0.074(6) Uani 1 1 d G U . . .
H103 H 0.7023 0.4915 0.7351 0.088 Uiso 1 1 calc R . . . .
C104 C 0.6952(11) 0.3661(12) 0.7336(4) 0.078(6) Uani 1 1 d G U . . .
H104 H 0.7110 0.3582 0.7608 0.094 Uiso 1 1 calc R . . . .
C105 C 0.6772(11) 0.2984(9) 0.7090(5) 0.078(6) Uani 1 1 d G U . . .
H105 H 0.6808 0.2442 0.7194 0.094 Uiso 1 1 calc R . . . .
C106 C 0.6542(10) 0.3099(9) 0.6692(5) 0.075(5) Uani 1 1 d DG U . . .
N201 N 0.3445(9) 0.3552(11) 0.3424(4) 0.066(5) Uani 1 1 d . U . . .
C202 C 0.3378(10) 0.2768(9) 0.3262(5) 0.079(5) Uani 1 1 d DG U . . .
C203 C 0.3154(11) 0.2676(9) 0.2862(6) 0.084(6) Uani 1 1 d G U . . .
H203 H 0.3108 0.2139 0.2752 0.101 Uiso 1 1 calc R . . . .
C204 C 0.2997(10) 0.3367(13) 0.2625(4) 0.081(6) Uani 1 1 d G U . . .
H204 H 0.2844 0.3304 0.2352 0.097 Uiso 1 1 calc R . . . .
C205 C 0.3065(10) 0.4152(10) 0.2787(5) 0.068(5) Uani 1 1 d G U . . .
H205 H 0.2958 0.4625 0.2624 0.082 Uiso 1 1 calc R . . . .
C206 C 0.3289(9) 0.4244(8) 0.3186(5) 0.067(5) Uani 1 1 d DG U . . .
C4 C 0.5704(11) 0.4390(17) 0.5310(7) 0.061(5) Uani 1 1 d D U . . .
H4 H 0.5813 0.4959 0.5255 0.074 Uiso 1 1 calc R . . . .
C5 C 0.5242(11) 0.4375(18) 0.5450(8) 0.063(5) Uani 1 1 d D U . . .
H5 H 0.5126 0.4958 0.5477 0.075 Uiso 1 1 calc R . . . .
C6 C 0.4706(11) 0.3859(19) 0.5359(7) 0.063(5) Uani 1 1 d D U . . .
H6A H 0.4519 0.3989 0.5548 0.075 Uiso 1 1 calc R . . . .
H6B H 0.4840 0.3276 0.5402 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4199(14) 0.393(2) 0.4941(7) 0.072(6) Uani 1 1 d D U . . .
H7A H 0.3808 0.3792 0.4962 0.087 Uiso 1 1 calc R . . . .
H7B H 0.4177 0.4511 0.4860 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4248(13) 0.342(2) 0.4631(8) 0.073(6) Uani 1 1 d D U . . .
H8 H 0.4128 0.2848 0.4668 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4728(12) 0.3367(19) 0.4509(9) 0.075(6) Uani 1 1 d D U . . .
H9 H 0.4874 0.2790 0.4504 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5207(12) 0.3987(19) 0.4610(8) 0.071(6) Uani 1 1 d D U . . .
H10A H 0.5035 0.4541 0.4615 0.085 Uiso 1 1 calc R . . . .
H10B H 0.5394 0.3990 0.4415 0.085 Uiso 1 1 calc R . . . .
C11 C 0.5701(13) 0.3781(18) 0.5022(7) 0.067(5) Uani 1 1 d D U . . .
H11A H 0.5619 0.3227 0.5104 0.080 Uiso 1 1 calc R . . . .
H11B H 0.6104 0.3766 0.5004 0.080 Uiso 1 1 calc R . . . .
C107 C 0.6641(11) 0.5392(14) 0.6622(6) 0.072(5) Uani 1 1 d D U . . .
H10C H 0.7032 0.5529 0.6602 0.086 Uiso 1 1 calc R . . . .
H10D H 0.6560 0.5805 0.6792 0.086 Uiso 1 1 calc R . . . .
C108 C 0.6251(15) 0.2457(16) 0.6409(4) 0.075(5) Uani 1 1 d D U . . .
H10E H 0.5835 0.2365 0.6398 0.090 Uiso 1 1 calc R . . . .
H10F H 0.6478 0.1934 0.6490 0.090 Uiso 1 1 calc R . . . .
C109 C 0.6252(12) 0.6363(12) 0.5933(7) 0.083(6) Uani 1 1 d D U . . .
C110 C 0.6774(15) 0.614(2) 0.5790(11) 0.090(9) Uani 1 1 d D U . . .
H11C H 0.7154 0.6079 0.6013 0.134 Uiso 1 1 calc GR . . . .
H11D H 0.6817 0.6587 0.5624 0.134 Uiso 1 1 calc GR . . . .
H11E H 0.6678 0.5626 0.5643 0.134 Uiso 1 1 calc GR . . . .
C111 C 0.5738(16) 0.663(2) 0.5541(8) 0.089(9) Uani 1 1 d D U . . .
H11F H 0.5557 0.6137 0.5389 0.133 Uiso 1 1 calc GR . . . .
H11G H 0.5911 0.6978 0.5394 0.133 Uiso 1 1 calc GR . . . .
H11H H 0.5428 0.6941 0.5595 0.133 Uiso 1 1 calc GR . . . .
C112 C 0.6398(18) 0.712(2) 0.6221(10) 0.090(9) Uani 1 1 d D U . . .
H11I H 0.6679 0.6940 0.6477 0.136 Uiso 1 1 calc GR . . . .
H11J H 0.6023 0.7316 0.6240 0.136 Uiso 1 1 calc GR . . . .
H11K H 0.6582 0.7561 0.6125 0.136 Uiso 1 1 calc GR . . . .
C113 C 0.6981(8) 0.2483(16) 0.5927(7) 0.081(6) Uani 1 1 d D U . . .
C114 C 0.7449(18) 0.319(2) 0.6122(12) 0.109(11) Uani 1 1 d D U . . .
H11L H 0.7306 0.3709 0.5981 0.164 Uiso 1 1 calc GR . . . .
H11M H 0.7842 0.3046 0.6115 0.164 Uiso 1 1 calc GR . . . .
H11N H 0.7488 0.3259 0.6391 0.164 Uiso 1 1 calc GR . . . .
C115 C 0.6984(16) 0.245(2) 0.5507(8) 0.079(8) Uani 1 1 d D U . . .
H11O H 0.6736 0.1983 0.5366 0.119 Uiso 1 1 calc GR . . . .
H11P H 0.7400 0.2377 0.5522 0.119 Uiso 1 1 calc GR . . . .
H11Q H 0.6819 0.2964 0.5371 0.119 Uiso 1 1 calc GR . . . .
C116 C 0.7269(18) 0.166(2) 0.6146(12) 0.100(10) Uani 1 1 d D U . . .
H11R H 0.7386 0.1743 0.6425 0.149 Uiso 1 1 calc GR . . . .
H11S H 0.7627 0.1520 0.6091 0.149 Uiso 1 1 calc GR . . . .
H11T H 0.6973 0.1214 0.6059 0.149 Uiso 1 1 calc GR . . . .
C117 C 0.5357(10) 0.5724(17) 0.6237(10) 0.086(6) Uani 1 1 d D U . . .
H11U H 0.5471 0.6166 0.6434 0.103 Uiso 1 1 calc R . . . .
H11V H 0.5044 0.5948 0.5998 0.103 Uiso 1 1 calc R . . . .
C118 C 0.5094(9) 0.499(2) 0.6382(11) 0.103(7) Uani 1 1 d D U . . .
H11W H 0.5175 0.4478 0.6268 0.124 Uiso 1 1 calc R . . . .
H11X H 0.5299 0.4954 0.6666 0.124 Uiso 1 1 calc R . . . .
C119 C 0.4417(10) 0.5083(18) 0.6276(14) 0.118(8) Uani 1 1 d D U . . .
H11Y H 0.4346 0.5529 0.6435 0.141 Uiso 1 1 calc R . . . .
H H 0.4227 0.5253 0.6002 0.141 Uiso 1 1 calc R . . . .
C120 C 0.4110(11) 0.4302(18) 0.6334(15) 0.130(8) Uani 1 1 d D U . . .
H12A H 0.4310 0.4116 0.6605 0.156 Uiso 1 1 calc R . . . .
H12B H 0.4162 0.3862 0.6165 0.156 Uiso 1 1 calc R . . . .
C121 C 0.3438(11) 0.4423(17) 0.6244(14) 0.134(9) Uani 1 1 d D U . . .
H12C H 0.3388 0.4872 0.6409 0.160 Uiso 1 1 calc R . . . .
H12D H 0.3239 0.4602 0.5971 0.160 Uiso 1 1 calc R . . . .
C122 C 0.3121(13) 0.3659(17) 0.6305(10) 0.138(9) Uani 1 1 d D U . . .
H12E H 0.2680 0.3728 0.6165 0.165 Uiso 1 1 calc R . . . .
H12F H 0.3198 0.3608 0.6584 0.165 Uiso 1 1 calc R . . . .
C123 C 0.3319(17) 0.2866(17) 0.6169(8) 0.125(8) Uani 1 1 d D U . . .
H12G H 0.3223 0.2393 0.6304 0.149 Uiso 1 1 calc R . . . .
H12H H 0.3763 0.2880 0.6243 0.149 Uiso 1 1 calc R . . . .
C124 C 0.3019(13) 0.2732(19) 0.5735(7) 0.110(8) Uani 1 1 d D U . . .
H12I H 0.3100 0.3215 0.5600 0.132 Uiso 1 1 calc R . . . .
H12J H 0.2576 0.2694 0.5663 0.132 Uiso 1 1 calc R . . . .
C125 C 0.3238(11) 0.1955(18) 0.5599(10) 0.105(7) Uani 1 1 d D U . . .
H12K H 0.2953 0.1816 0.5335 0.126 Uiso 1 1 calc R . . . .
H12L H 0.3237 0.1491 0.5772 0.126 Uiso 1 1 calc R . . . .
C126 C 0.3870(12) 0.2045(15) 0.5595(12) 0.098(7) Uani 1 1 d D U . . .
H12M H 0.4143 0.2271 0.5847 0.118 Uiso 1 1 calc R . . . .
H12N H 0.3857 0.2445 0.5392 0.118 Uiso 1 1 calc R . . . .
C127 C 0.4129(9) 0.1231(15) 0.5522(10) 0.097(7) Uani 1 1 d D U . . .
H12O H 0.4236 0.0881 0.5755 0.116 Uiso 1 1 calc R . . . .
H12P H 0.3815 0.0939 0.5306 0.116 Uiso 1 1 calc R . . . .
C128 C 0.4687(8) 0.1344(19) 0.5422(7) 0.088(7) Uani 1 1 d D U . . .
H12Q H 0.4594 0.1750 0.5210 0.105 Uiso 1 1 calc R . . . .
H12R H 0.4784 0.0812 0.5329 0.105 Uiso 1 1 calc R . . . .
C129 C 0.5237(9) 0.164(2) 0.5765(6) 0.075(6) Uani 1 1 d D U . . .
H12S H 0.5121 0.2123 0.5885 0.090 Uiso 1 1 calc R . . . .
H12T H 0.5370 0.1196 0.5961 0.090 Uiso 1 1 calc R . . . .
C130 C 0.5762(10) 0.1880(16) 0.5649(8) 0.073(5) Uani 1 1 d D U . . .
H13A H 0.5599 0.2022 0.5371 0.088 Uiso 1 1 calc R . . . .
H13B H 0.6029 0.1394 0.5684 0.088 Uiso 1 1 calc R . . . .
C207 C 0.3512(16) 0.2021(15) 0.3500(5) 0.082(6) Uani 1 1 d D U . . .
H20A H 0.3880 0.1754 0.3491 0.098 Uiso 1 1 calc R . . . .
H20B H 0.3172 0.1627 0.3396 0.098 Uiso 1 1 calc R . . . .
C208 C 0.3356(12) 0.5032(15) 0.3386(6) 0.076(5) Uani 1 1 d D U . . .
H20C H 0.2971 0.5174 0.3414 0.091 Uiso 1 1 calc R . . . .
H20D H 0.3443 0.5470 0.3229 0.091 Uiso 1 1 calc R . . . .
C209 C 0.2901(8) 0.2000(16) 0.4044(8) 0.085(6) Uani 1 1 d D U . . .
C210 C 0.2432(16) 0.268(2) 0.3814(10) 0.092(9) Uani 1 1 d D U . . .
H21A H 0.2498 0.3182 0.3972 0.138 Uiso 1 1 calc GR . . . .
H21B H 0.2021 0.2476 0.3755 0.138 Uiso 1 1 calc GR . . . .
H21C H 0.2487 0.2806 0.3573 0.138 Uiso 1 1 calc GR . . . .
C211 C 0.2999(18) 0.208(3) 0.4483(8) 0.097(10) Uani 1 1 d D U . . .
H21D H 0.3347 0.1744 0.4638 0.146 Uiso 1 1 calc GR . . . .
H21E H 0.2637 0.1884 0.4521 0.146 Uiso 1 1 calc GR . . . .
H21F H 0.3073 0.2658 0.4562 0.146 Uiso 1 1 calc GR . . . .
C212 C 0.2632(19) 0.112(2) 0.3893(13) 0.107(11) Uani 1 1 d D U . . .
H21G H 0.2516 0.1101 0.3612 0.161 Uiso 1 1 calc GR . . . .
H21H H 0.2276 0.1026 0.3956 0.161 Uiso 1 1 calc GR . . . .
H21I H 0.2937 0.0701 0.4015 0.161 Uiso 1 1 calc GR . . . .
C213 C 0.3813(12) 0.5962(13) 0.4081(8) 0.088(6) Uani 1 1 d D U . . .
C214 C 0.3278(17) 0.573(3) 0.4211(13) 0.108(11) Uani 1 1 d D U . . .
H21J H 0.3078 0.5231 0.4078 0.162 Uiso 1 1 calc GR . . . .
H21K H 0.2985 0.6188 0.4146 0.162 Uiso 1 1 calc GR . . . .
H21L H 0.3436 0.5641 0.4491 0.162 Uiso 1 1 calc GR . . . .
C215 C 0.4372(15) 0.625(2) 0.4442(10) 0.089(9) Uani 1 1 d D U . . .
H21M H 0.4665 0.5799 0.4531 0.134 Uiso 1 1 calc GR . . . .
H21N H 0.4238 0.6411 0.4650 0.134 Uiso 1 1 calc GR . . . .
H21O H 0.4563 0.6727 0.4371 0.134 Uiso 1 1 calc GR . . . .
C216 C 0.360(2) 0.671(2) 0.3790(12) 0.113(12) Uani 1 1 d D U . . .
H21P H 0.3827 0.6694 0.3617 0.170 Uiso 1 1 calc GR . . . .
H21Q H 0.3686 0.7226 0.3934 0.170 Uiso 1 1 calc GR . . . .
H21R H 0.3170 0.6660 0.3637 0.170 Uiso 1 1 calc GR . . . .
C217 C 0.4128(10) 0.1415(17) 0.4266(9) 0.088(6) Uani 1 1 d D U . . .
H21S H 0.4251 0.1497 0.4548 0.105 Uiso 1 1 calc R . . . .
H21T H 0.3894 0.0896 0.4196 0.105 Uiso 1 1 calc R . . . .
C218 C 0.4693(10) 0.133(2) 0.4172(7) 0.082(6) Uani 1 1 d D U . . .
H21U H 0.4599 0.0968 0.3942 0.098 Uiso 1 1 calc R . . . .
H21V H 0.4807 0.1877 0.4106 0.098 Uiso 1 1 calc R . . . .
C219 C 0.5227(8) 0.0966(19) 0.4503(7) 0.083(6) Uani 1 1 d D U . . .
H21W H 0.5312 0.1316 0.4735 0.099 Uiso 1 1 calc R . . . .
H21X H 0.5116 0.0410 0.4564 0.099 Uiso 1 1 calc R . . . .
C220 C 0.5798(10) 0.0896(15) 0.4417(10) 0.095(7) Uani 1 1 d D U . . .
H22A H 0.6124 0.0666 0.4647 0.114 Uiso 1 1 calc R . . . .
H22B H 0.5724 0.0501 0.4202 0.114 Uiso 1 1 calc R . . . .
C221 C 0.6012(14) 0.1705(15) 0.4311(12) 0.102(7) Uani 1 1 d D U . . .
H22C H 0.6103 0.2094 0.4530 0.122 Uiso 1 1 calc R . . . .
H22D H 0.5681 0.1947 0.4087 0.122 Uiso 1 1 calc R . . . .
C222 C 0.6570(13) 0.1621(18) 0.4210(12) 0.121(8) Uani 1 1 d D U . . .
H22E H 0.6554 0.1085 0.4080 0.145 Uiso 1 1 calc R . . . .
H22F H 0.6934 0.1619 0.4452 0.145 Uiso 1 1 calc R . . . .
C223 C 0.6630(19) 0.2311(17) 0.3949(10) 0.135(9) Uani 1 1 d D U . . .
H22G H 0.7027 0.2259 0.3923 0.162 Uiso 1 1 calc R . . . .
H22H H 0.6312 0.2242 0.3688 0.162 Uiso 1 1 calc R . . . .
C224 C 0.658(2) 0.3166(17) 0.4096(10) 0.148(9) Uani 1 1 d D U . . .
H22I H 0.6156 0.3254 0.4070 0.178 Uiso 1 1 calc R . . . .
H22J H 0.6835 0.3189 0.4375 0.178 Uiso 1 1 calc R . . . .
C225 C 0.6761(15) 0.3864(19) 0.3897(11) 0.141(9) Uani 1 1 d D U . . .
H22K H 0.7170 0.3746 0.3901 0.169 Uiso 1 1 calc R . . . .
H22L H 0.6789 0.4374 0.4048 0.169 Uiso 1 1 calc R . . . .
C226 C 0.6346(13) 0.403(2) 0.3484(10) 0.142(9) Uani 1 1 d D U . . .
H22M H 0.6435 0.3616 0.3316 0.171 Uiso 1 1 calc R . . . .
H22N H 0.6442 0.4579 0.3409 0.171 Uiso 1 1 calc R . . . .
C227 C 0.5679(12) 0.399(2) 0.3405(12) 0.138(9) Uani 1 1 d D U . . .
H22O H 0.5601 0.3520 0.3548 0.166 Uiso 1 1 calc R . . . .
H22P H 0.5456 0.3892 0.3126 0.166 Uiso 1 1 calc R . . . .
C228 C 0.5427(14) 0.4766(18) 0.3517(13) 0.126(8) Uani 1 1 d D U . . .
H22Q H 0.5414 0.5212 0.3333 0.151 Uiso 1 1 calc R . . . .
H22R H 0.5704 0.4944 0.3777 0.151 Uiso 1 1 calc R . . . .
C229 C 0.4795(11) 0.465(2) 0.3520(12) 0.108(7) Uani 1 1 d D U . . .
H22S H 0.4494 0.4688 0.3252 0.130 Uiso 1 1 calc R . . . .
H22T H 0.4765 0.4093 0.3620 0.130 Uiso 1 1 calc R . . . .
C230 C 0.4647(12) 0.529(2) 0.3769(11) 0.093(6) Uani 1 1 d D U . . .
H23A H 0.4571 0.5833 0.3634 0.111 Uiso 1 1 calc R . . . .
H23B H 0.4997 0.5359 0.4016 0.111 Uiso 1 1 calc R . . . .
F401 F 0.3717(12) 0.6185(19) 0.6754(8) 0.087(8) Uani 0.5 1 d D U P A 1
F402 F 0.3793(13) 0.7114(19) 0.7192(10) 0.100(8) Uani 0.5 1 d D U P A 1
F403 F 0.4298(13) 0.5955(19) 0.7359(9) 0.100(9) Uani 0.5 1 d D U P A 1
F404 F 0.6453(12) 0.6204(15) 0.7538(8) 0.115(7) Uani 1 1 d . U . . .
F405 F 0.6524(10) 0.7437(15) 0.7741(6) 0.103(6) Uani 1 1 d . U . . .
F406 F 0.6704(9) 0.7105(14) 0.7246(6) 0.095(6) Uani 1 1 d . U . . .
F407 F 0.3732(13) 1.003(2) 0.7494(8) 0.137(8) Uani 1 1 d . U . . .
F408 F 0.3235(12) 0.9299(18) 0.7025(8) 0.127(7) Uani 1 1 d . U . . .
F409 F 0.3121(12) 1.0616(19) 0.7028(9) 0.134(8) Uani 1 1 d . U . . .
F410 F 0.4933(14) 1.2369(16) 0.7140(9) 0.101(9) Uani 0.5 1 d D U P B 1
F411 F 0.5607(9) 1.1832(16) 0.6977(9) 0.085(8) Uani 0.5 1 d D U P B 1
F412 F 0.4814(14) 1.2309(16) 0.6553(8) 0.097(9) Uani 0.5 1 d D U P B 1
F413 F 0.3503(13) 0.6248(16) 0.5584(8) 0.121(8) Uani 1 1 d . U . . .
F414 F 0.4170(11) 0.6474(15) 0.5323(7) 0.115(7) Uani 1 1 d . U . . .
F415 F 0.3217(9) 0.6601(14) 0.4995(6) 0.106(7) Uani 1 1 d . U . . .
F416 F 0.2911(9) 0.9987(13) 0.5016(7) 0.097(6) Uani 1 1 d . U . . .
F417 F 0.2258(9) 0.9205(14) 0.5056(7) 0.101(6) Uani 1 1 d . U . . .
F418 F 0.2694(11) 1.0055(15) 0.5504(7) 0.111(7) Uani 1 1 d . U . . .
F419 F 0.5393(11) 0.922(2) 0.5149(6) 0.087(8) Uani 0.5 1 d D U P C 1
F420 F 0.6225(14) 0.8509(16) 0.5376(8) 0.087(8) Uani 0.5 1 d D U P C 1
F421 F 0.6254(13) 0.9847(16) 0.5380(7) 0.079(8) Uani 0.5 1 d D U P C 1
F422 F 0.7489(7) 0.9810(18) 0.6758(6) 0.054(7) Uani 0.5 1 d D U P D 1
F423 F 0.6918(11) 1.0656(12) 0.6921(7) 0.062(8) Uani 0.5 1 d D U P D 1
F424 F 0.7077(10) 0.9413(15) 0.7159(5) 0.060(8) Uani 0.5 1 d D U P D 1
F501 F 0.4099(14) 0.676(2) 0.7427(8) 0.099(9) Uani 0.5 1 d D U P A 2
F502 F 0.4215(14) 0.5688(13) 0.7110(11) 0.093(9) Uani 0.5 1 d D U P A 2
F503 F 0.3578(10) 0.666(2) 0.6802(9) 0.106(10) Uani 0.5 1 d D U P A 2
F510 F 0.5082(15) 1.2135(16) 0.6565(8) 0.097(9) Uani 0.5 1 d D U P B 2
F511 F 0.4705(14) 1.2482(14) 0.6968(10) 0.091(9) Uani 0.5 1 d D U P B 2
F512 F 0.5559(11) 1.1907(18) 0.7159(9) 0.109(10) Uani 0.5 1 d D U P B 2
F519 F 0.6478(11) 0.8822(18) 0.5456(7) 0.066(7) Uani 0.5 1 d D U P C 2
F520 F 0.5921(15) 0.9915(15) 0.5272(7) 0.087(8) Uani 0.5 1 d D U P C 2
F521 F 0.5506(13) 0.870(2) 0.5188(7) 0.096(9) Uani 0.5 1 d D U P C 2
F522 F 0.6852(11) 1.0531(14) 0.7003(7) 0.066(8) Uani 0.5 1 d D U P D 2
F523 F 0.7195(10) 0.9270(14) 0.7111(5) 0.060(8) Uani 0.5 1 d D U P D 2
F524 F 0.7437(8) 1.0068(18) 0.6722(7) 0.064(8) Uani 0.5 1 d D U P D 2
C401 C 0.4967(13) 0.8029(18) 0.6685(8) 0.058(4) Uani 1 1 d . U . . .
C402 C 0.4527(14) 0.7614(18) 0.6750(8) 0.062(5) Uani 1 1 d . U . . .
H402 H 0.4123 0.7787 0.6611 0.075 Uiso 1 1 calc R . . . .
C403 C 0.4618(13) 0.6933(16) 0.7011(7) 0.071(5) Uani 1 1 d D U . . .
C404 C 0.5234(15) 0.672(2) 0.7250(9) 0.073(5) Uani 1 1 d . U . . .
H404 H 0.5327 0.6289 0.7438 0.087 Uiso 1 1 calc R . . . .
C405 C 0.5690(15) 0.718(2) 0.7187(8) 0.069(5) Uani 1 1 d . U . . .
C406 C 0.5563(14) 0.7802(19) 0.6918(8) 0.063(5) Uani 1 1 d . U . . .
H406 H 0.5889 0.8089 0.6888 0.076 Uiso 1 1 calc R . . . .
C407 C 0.4155(15) 0.6561(15) 0.7078(5) 0.092(6) Uani 1 1 d D U . . .
C408 C 0.6323(16) 0.697(2) 0.7442(9) 0.078(6) Uani 1 1 d . U . . .
C409 C 0.4614(13) 0.9628(19) 0.6597(9) 0.064(5) Uani 1 1 d . U . . .
C410 C 0.4149(15) 0.952(2) 0.6742(9) 0.072(5) Uani 1 1 d . U . . .
H410 H 0.3947 0.9003 0.6710 0.087 Uiso 1 1 calc R . . . .
C411 C 0.3985(17) 1.016(2) 0.6932(10) 0.084(6) Uani 1 1 d . U . . .
C412 C 0.4265(16) 1.092(2) 0.6998(10) 0.080(6) Uani 1 1 d . U . . .
H412 H 0.4161 1.1339 0.7140 0.096 Uiso 1 1 calc R . . . .
C413 C 0.4713(13) 1.105(2) 0.6844(8) 0.076(5) Uani 1 1 d D U . . .
C414 C 0.4880(15) 1.036(2) 0.6661(9) 0.073(6) Uani 1 1 d . U . . .
H414 H 0.5209 1.0432 0.6580 0.088 Uiso 1 1 calc R . . . .
C415 C 0.351(2) 0.998(3) 0.7109(14) 0.110(7) Uani 1 1 d . U . . .
C416 C 0.5004(10) 1.186(2) 0.6880(5) 0.091(6) Uani 1 1 d D U . . .
C417 C 0.4228(12) 0.8585(17) 0.5979(8) 0.058(4) Uani 1 1 d . U . . .
C418 C 0.4173(12) 0.7749(17) 0.5824(8) 0.056(5) Uani 1 1 d . U . . .
H418 H 0.4459 0.7342 0.5962 0.068 Uiso 1 1 calc R . . . .
C419 C 0.3727(13) 0.7544(18) 0.5490(8) 0.059(5) Uani 1 1 d . U . . .
C420 C 0.3244(12) 0.8110(16) 0.5303(7) 0.051(4) Uani 1 1 d . U . . .
H420 H 0.2900 0.7948 0.5084 0.062 Uiso 1 1 calc R . . . .
C421 C 0.3297(13) 0.8916(18) 0.5455(8) 0.057(4) Uani 1 1 d . U . . .
C422 C 0.3762(12) 0.9128(18) 0.5785(8) 0.056(5) Uani 1 1 d . U . . .
H422 H 0.3769 0.9666 0.5888 0.067 Uiso 1 1 calc R . . . .
C423 C 0.3632(16) 0.668(2) 0.5336(10) 0.078(6) Uani 1 1 d . U . . .
C424 C 0.2784(14) 0.949(2) 0.5259(9) 0.070(5) Uani 1 1 d . U . . .
C425 C 0.5382(13) 0.9070(17) 0.6274(8) 0.058(5) Uani 1 1 d . U . . .
C426 C 0.5382(14) 0.9047(17) 0.5911(8) 0.059(5) Uani 1 1 d . U . . .
H426 H 0.5016 0.8915 0.5702 0.070 Uiso 1 1 calc R . . . .
C427 C 0.5911(11) 0.9213(14) 0.5829(8) 0.067(5) Uani 1 1 d D U . . .
C428 C 0.6447(14) 0.9519(18) 0.6133(8) 0.063(5) Uani 1 1 d . U . . .
H428 H 0.6789 0.9685 0.6080 0.076 Uiso 1 1 calc R . . . .
C429 C 0.6448(11) 0.9566(12) 0.6508(7) 0.059(5) Uani 1 1 d D U . . .
C430 C 0.5912(12) 0.9359(17) 0.6560(8) 0.055(5) Uani 1 1 d . U . . .
H430 H 0.5912 0.9420 0.6813 0.066 Uiso 1 1 calc R . . . .
C431 C 0.5945(7) 0.9179(10) 0.5467(10) 0.079(6) Uani 1 1 d D U . . .
C432 C 0.6960(10) 0.9842(9) 0.6822(7) 0.062(5) Uani 1 1 d D U . . .
B400 B 0.4793(15) 0.877(2) 0.6383(9) 0.058(4) Uani 1 1 d . U . . .
F601 F 0.4960(14) 1.1890(17) 0.3386(9) 0.140(9) Uani 1 1 d . U . . .
F602 F 0.4333(13) 1.1503(16) 0.2881(10) 0.149(9) Uani 1 1 d . U . . .
F603 F 0.5191(14) 1.2137(19) 0.2922(9) 0.145(9) Uani 1 1 d . U . . .
F604 F 0.6807(13) 1.0482(18) 0.2928(11) 0.096(8) Uani 0.5 1 d D U P E 1
F605 F 0.6325(14) 0.953(2) 0.2532(8) 0.099(9) Uani 0.5 1 d D U P E 1
F606 F 0.6903(12) 0.922(2) 0.3119(9) 0.097(8) Uani 0.5 1 d D U P E 1
F607 F 0.3355(11) 0.7242(16) 0.2284(7) 0.087(9) Uani 0.5 1 d D U P F 1
F608 F 0.3316(10) 0.654(2) 0.2778(7) 0.083(9) Uani 0.5 1 d D U P F 1
F609 F 0.3627(12) 0.5935(14) 0.2361(8) 0.091(9) Uani 0.5 1 d D U P F 1
F610 F 0.5721(13) 0.5604(16) 0.2712(10) 0.104(9) Uani 0.5 1 d D U P G 1
F611 F 0.6012(14) 0.678(2) 0.2620(9) 0.102(9) Uani 0.5 1 d D U P G 1
F612 F 0.6347(10) 0.625(2) 0.3180(7) 0.091(9) Uani 0.5 1 d D U P G 1
F613 F 0.5818(11) 0.6091(15) 0.4577(10) 0.082(9) Uani 0.5 1 d D U P H 1
F614 F 0.6568(15) 0.5922(13) 0.4443(9) 0.094(9) Uani 0.5 1 d D U P H 1
F615 F 0.6665(13) 0.6323(16) 0.4984(6) 0.088(9) Uani 0.5 1 d D U P H 1
F616 F 0.7713(9) 0.8890(14) 0.4886(8) 0.103(6) Uani 1 1 d . U . . .
F617 F 0.7083(11) 0.9681(15) 0.4990(7) 0.106(6) Uani 1 1 d . U . . .
F618 F 0.7268(13) 0.9774(15) 0.4470(7) 0.123(8) Uani 1 1 d . U . . .
F619 F 0.3534(9) 0.8476(14) 0.4517(6) 0.095(6) Uani 1 1 d . U . . .
F620 F 0.4116(12) 0.9458(16) 0.4724(6) 0.111(7) Uani 1 1 d . U . . .
F621 F 0.4446(10) 0.8293(13) 0.4742(5) 0.089(5) Uani 1 1 d . U . . .
F622 F 0.2488(8) 0.9599(14) 0.3237(6) 0.090(5) Uani 1 1 d . U . . .
F623 F 0.2839(7) 0.9038(11) 0.2837(6) 0.078(5) Uani 1 1 d . U . . .
F624 F 0.3052(9) 1.0260(11) 0.2977(5) 0.085(5) Uani 1 1 d . U . . .
F704 F 0.6583(15) 0.8975(17) 0.2829(11) 0.105(9) Uani 0.5 1 d D U P E 2
F705 F 0.7022(10) 1.002(3) 0.3178(9) 0.112(9) Uani 0.5 1 d D U P E 2
F706 F 0.6435(15) 1.020(2) 0.2582(9) 0.103(9) Uani 0.5 1 d D U P E 2
F707 F 0.3612(12) 0.5820(13) 0.2492(9) 0.084(9) Uani 0.5 1 d D U P F 2
F708 F 0.3436(11) 0.7026(18) 0.2200(6) 0.091(9) Uani 0.5 1 d D U P F 2
F709 F 0.3260(9) 0.684(2) 0.2732(8) 0.083(9) Uani 0.5 1 d D U P F 2
F710 F 0.6238(13) 0.6923(17) 0.2835(11) 0.102(9) Uani 0.5 1 d D U P G 2
F711 F 0.6193(12) 0.5855(19) 0.3142(8) 0.087(9) Uani 0.5 1 d D U P G 2
F712 F 0.5682(13) 0.593(2) 0.2542(8) 0.102(9) Uani 0.5 1 d D U P G 2
F713 F 0.6826(11) 0.6229(15) 0.4898(7) 0.075(8) Uani 0.5 1 d D U P H 2
F714 F 0.5903(12) 0.6213(16) 0.4738(9) 0.086(9) Uani 0.5 1 d D U P H 2
F715 F 0.6278(16) 0.5883(12) 0.4348(8) 0.100(10) Uani 0.5 1 d D U P H 2
C601 C 0.5342(12) 0.9391(18) 0.3356(7) 0.057(4) Uani 1 1 d . U . . .
C602 C 0.5072(14) 1.0174(18) 0.3298(8) 0.064(5) Uani 1 1 d . U . . .
H602 H 0.4766 1.0278 0.3397 0.077 Uiso 1 1 calc R . . . .
C603 C 0.5234(15) 1.082(2) 0.3099(9) 0.072(5) Uani 1 1 d . U . . .
C604 C 0.5699(15) 1.069(2) 0.2968(9) 0.071(5) Uani 1 1 d . U . . .
H604 H 0.5831 1.1115 0.2845 0.085 Uiso 1 1 calc R . . . .
C605 C 0.5977(15) 0.9880(17) 0.3024(8) 0.076(5) Uani 1 1 d D U . . .
C606 C 0.5827(14) 0.929(2) 0.3217(9) 0.069(5) Uani 1 1 d . U . . .
H606 H 0.6046 0.8788 0.3267 0.083 Uiso 1 1 calc R . . . .
C607 C 0.490(2) 1.161(3) 0.3042(14) 0.103(7) Uani 1 1 d . U . . .
C608 C 0.6474(16) 0.9776(12) 0.2909(6) 0.093(6) Uani 1 1 d D U . . .
C609 C 0.5000(13) 0.7748(19) 0.3284(8) 0.062(5) Uani 1 1 d . U . . .
C610 C 0.4428(14) 0.7554(19) 0.3069(8) 0.067(5) Uani 1 1 d . U . . .
H610 H 0.4103 0.7845 0.3099 0.080 Uiso 1 1 calc R . . . .
C611 C 0.4315(16) 0.6927(16) 0.2802(8) 0.078(5) Uani 1 1 d D U . . .
C612 C 0.4772(16) 0.647(2) 0.2721(10) 0.078(6) Uani 1 1 d . U . . .
H612 H 0.4693 0.6041 0.2535 0.093 Uiso 1 1 calc R . . . .
C613 C 0.5330(15) 0.6741(19) 0.2950(8) 0.081(5) Uani 1 1 d D U . . .
C614 C 0.5480(15) 0.736(2) 0.3235(9) 0.072(5) Uani 1 1 d . U . . .
H614 H 0.5887 0.7498 0.3385 0.086 Uiso 1 1 calc R . . . .
C615 C 0.3669(17) 0.6667(11) 0.2561(7) 0.086(6) Uani 1 1 d D U . . .
C616 C 0.5891(16) 0.6329(15) 0.2861(5) 0.099(6) Uani 1 1 d D U . . .
C617 C 0.5750(12) 0.8378(17) 0.3981(7) 0.052(4) Uani 1 1 d . U . . .
C618 C 0.5798(11) 0.7598(16) 0.4138(7) 0.052(4) Uani 1 1 d . U . . .
H618 H 0.5492 0.7202 0.4016 0.062 Uiso 1 1 calc R . . . .
C619 C 0.6291(10) 0.7380(18) 0.4475(6) 0.063(5) Uani 1 1 d D U . . .
C620 C 0.6737(13) 0.7929(19) 0.4666(8) 0.064(5) Uani 1 1 d . U . . .
H620 H 0.7054 0.7781 0.4901 0.077 Uiso 1 1 calc R . . . .
C621 C 0.6714(14) 0.8701(19) 0.4508(9) 0.065(5) Uani 1 1 d . U . . .
C622 C 0.6218(12) 0.8929(18) 0.4164(8) 0.056(5) Uani 1 1 d . U . . .
H622 H 0.6206 0.9466 0.4060 0.067 Uiso 1 1 calc R . . . .
C623 C 0.6320(7) 0.665(2) 0.4585(5) 0.082(6) Uani 1 1 d D U . . .
C624 C 0.7167(16) 0.932(2) 0.4716(10) 0.079(6) Uani 1 1 d . U . . .
C625 C 0.4576(11) 0.8845(15) 0.3691(7) 0.046(4) Uani 1 1 d . U . . .
C626 C 0.4555(13) 0.8755(16) 0.4072(8) 0.054(5) Uani 1 1 d . U . . .
H626 H 0.4907 0.8606 0.4287 0.065 Uiso 1 1 calc R . . . .
C627 C 0.4017(11) 0.8889(16) 0.4118(7) 0.052(4) Uani 1 1 d . U . . .
C628 C 0.3526(12) 0.9226(17) 0.3840(7) 0.056(5) Uani 1 1 d . U . . .
H628 H 0.3191 0.9401 0.3900 0.067 Uiso 1 1 calc R . . . .
C629 C 0.3515(13) 0.9312(18) 0.3478(8) 0.061(5) Uani 1 1 d . U . . .
C630 C 0.4038(11) 0.9142(17) 0.3404(8) 0.055(5) Uani 1 1 d . U . . .
H630 H 0.4029 0.9229 0.3150 0.066 Uiso 1 1 calc R . . . .
C631 C 0.4055(14) 0.893(2) 0.4546(10) 0.067(5) Uani 1 1 d . U . . .
C632 C 0.2976(14) 0.969(2) 0.3143(9) 0.072(6) Uani 1 1 d . U . . .
B600 B 0.5171(14) 0.859(2) 0.3578(9) 0.055(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.287(10) . ?
Rh1 P3 2.209(10) . ?
Rh1 N101 2.148(13) . ?
Rh1 C4 2.20(3) . ?
Rh1 C5 2.11(3) . ?
Rh11 P12 2.310(11) . ?
Rh11 P13 2.265(12) . ?
Rh11 N201 2.120(13) . ?
Rh11 C8 2.11(3) . ?
Rh11 C9 2.15(3) . ?
P2 C107 1.857(13) . ?
P2 C109 1.863(13) . ?
P2 C117 1.851(13) . ?
P3 C108 1.857(13) . ?
P3 C113 1.859(13) . ?
P3 C130 1.856(13) . ?
P12 C207 1.863(13) . ?
P12 C209 1.860(13) . ?
P12 C217 1.860(13) . ?
P13 C208 1.856(13) . ?
P13 C213 1.857(13) . ?
P13 C230 1.851(13) . ?
N101 C102 1.3900 . ?
N101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.459(18) . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C108 1.457(18) . ?
N201 C202 1.3900 . ?
N201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C202 C207 1.463(18) . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C208 1.456(18) . ?
C4 C5 1.39(3) . ?
C4 C11 1.46(2) . ?
C5 C6 1.46(2) . ?
C6 C7 1.58(2) . ?
C7 C8 1.46(2) . ?
C8 C9 1.39(3) . ?
C9 C10 1.46(2) . ?
C10 C11 1.58(2) . ?
C109 C110 1.573(14) . ?
C109 C111 1.575(14) . ?
C109 C112 1.576(14) . ?
C113 C114 1.575(14) . ?
C113 C115 1.574(14) . ?
C113 C116 1.576(14) . ?
C117 C118 1.529(13) . ?
C118 C119 1.521(13) . ?
C119 C120 1.518(13) . ?
C120 C121 1.524(13) . ?
C121 C122 1.513(12) . ?
C122 C123 1.520(13) . ?
C123 C124 1.521(13) . ?
C124 C125 1.523(12) . ?
C125 C126 1.523(13) . ?
C126 C127 1.524(13) . ?
C127 C128 1.521(12) . ?
C128 C129 1.526(13) . ?
C129 C130 1.524(12) . ?
C209 C210 1.574(14) . ?
C209 C211 1.570(14) . ?
C209 C212 1.571(14) . ?
C213 C214 1.575(14) . ?
C213 C215 1.571(14) . ?
C213 C216 1.573(14) . ?
C217 C218 1.523(13) . ?
C218 C219 1.519(12) . ?
C219 C220 1.517(12) . ?
C220 C221 1.515(13) . ?
C221 C222 1.522(13) . ?
C222 C223 1.525(13) . ?
C223 C224 1.512(13) . ?
C224 C225 1.505(13) . ?
C225 C226 1.507(12) . ?
C226 C227 1.510(13) . ?
C227 C228 1.513(13) . ?
C228 C229 1.526(13) . ?
C229 C230 1.524(13) . ?
F401 C407 1.41(2) . ?
F402 C407 1.42(2) . ?
F403 C407 1.38(2) . ?
F404 C408 1.29(4) . ?
F405 C408 1.29(4) . ?
F406 C408 1.38(4) . ?
F407 C415 1.34(5) . ?
F408 C415 1.26(5) . ?
F409 C415 1.34(5) . ?
F410 C416 1.34(2) . ?
F411 C416 1.35(2) . ?
F412 C416 1.35(2) . ?
F413 C423 1.29(4) . ?
F414 C423 1.35(4) . ?
F415 C423 1.29(4) . ?
F416 C424 1.34(4) . ?
F417 C424 1.28(4) . ?
F418 C424 1.37(4) . ?
F419 C431 1.41(2) . ?
F420 C431 1.38(2) . ?
F421 C431 1.42(2) . ?
F422 C432 1.373(17) . ?
F423 C432 1.383(18) . ?
F424 C432 1.371(17) . ?
F501 C407 1.40(2) . ?
F502 C407 1.42(2) . ?
F503 C407 1.38(2) . ?
F510 C416 1.34(2) . ?
F511 C416 1.35(2) . ?
F512 C416 1.35(2) . ?
F519 C431 1.41(2) . ?
F520 C431 1.39(2) . ?
F521 C431 1.40(2) . ?
F522 C432 1.379(17) . ?
F523 C432 1.371(17) . ?
F524 C432 1.376(18) . ?
C401 C402 1.34(4) . ?
C401 C406 1.41(4) . ?
C401 B400 1.60(4) . ?
C402 C403 1.44(4) . ?
C403 C404 1.45(4) . ?
C403 C407 1.36(5) . ?
C404 C405 1.41(4) . ?
C405 C406 1.38(4) . ?
C405 C408 1.49(5) . ?
C409 C410 1.42(4) . ?
C409 C414 1.32(4) . ?
C409 B400 1.73(4) . ?
C410 C411 1.39(5) . ?
C411 C412 1.38(5) . ?
C411 C415 1.55(6) . ?
C412 C413 1.41(4) . ?
C413 C414 1.44(4) . ?
C413 C416 1.47(5) . ?
C417 C418 1.46(4) . ?
C417 C422 1.39(4) . ?
C417 B400 1.63(4) . ?
C418 C419 1.34(4) . ?
C419 C420 1.43(4) . ?
C419 C423 1.49(4) . ?
C420 C421 1.41(4) . ?
C421 C422 1.36(4) . ?
C421 C424 1.49(4) . ?
C425 C426 1.36(4) . ?
C425 C430 1.40(4) . ?
C425 B400 1.67(4) . ?
C426 C427 1.43(4) . ?
C427 C428 1.44(4) . ?
C427 C431 1.39(4) . ?
C428 C429 1.40(3) . ?
C429 C430 1.41(3) . ?
C429 C432 1.41(4) . ?
F601 C607 1.32(5) . ?
F602 C607 1.28(5) . ?
F603 C607 1.28(5) . ?
F604 C608 1.38(2) . ?
F605 C608 1.38(2) . ?
F606 C608 1.37(2) . ?
F607 C615 1.39(2) . ?
F608 C615 1.39(2) . ?
F609 C615 1.39(2) . ?
F610 C616 1.30(2) . ?
F611 C616 1.28(2) . ?
F612 C616 1.28(2) . ?
F613 C623 1.49(3) . ?
F614 C623 1.50(3) . ?
F615 C623 1.50(3) . ?
F616 C624 1.40(4) . ?
F617 C624 1.26(4) . ?
F618 C624 1.27(4) . ?
F619 C631 1.41(4) . ?
F620 C631 1.06(4) . ?
F621 C631 1.40(4) . ?
F622 C632 1.35(4) . ?
F623 C632 1.50(4) . ?
F624 C632 1.16(4) . ?
F704 C608 1.38(2) . ?
F705 C608 1.37(2) . ?
F706 C608 1.37(2) . ?
F707 C615 1.39(2) . ?
F708 C615 1.38(2) . ?
F709 C615 1.38(2) . ?
F710 C616 1.30(2) . ?
F711 C616 1.28(2) . ?
F712 C616 1.28(2) . ?
F713 C623 1.49(3) . ?
F714 C623 1.50(3) . ?
F715 C623 1.50(3) . ?
C601 C602 1.40(4) . ?
C601 C606 1.45(4) . ?
C601 B600 1.67(4) . ?
C602 C603 1.42(4) . ?
C603 C604 1.39(5) . ?
C603 C607 1.48(5) . ?
C604 C605 1.44(4) . ?
C605 C606 1.32(4) . ?
C605 C608 1.42(5) . ?
C609 C610 1.34(4) . ?
C609 C614 1.38(4) . ?
C609 B600 1.70(4) . ?
C610 C611 1.38(4) . ?
C611 C612 1.44(4) . ?
C611 C615 1.52(5) . ?
C612 C613 1.36(4) . ?
C613 C614 1.40(4) . ?
C613 C616 1.64(6) . ?
C617 C618 1.38(4) . ?
C617 C622 1.39(4) . ?
C617 B600 1.65(4) . ?
C618 C619 1.41(3) . ?
C619 C620 1.36(4) . ?
C619 C623 1.25(4) . ?
C620 C621 1.38(4) . ?
C621 C622 1.43(4) . ?
C621 C624 1.47(4) . ?
C625 C626 1.45(4) . ?
C625 C630 1.41(3) . ?
C625 B600 1.68(4) . ?
C626 C627 1.38(4) . ?
C627 C628 1.35(4) . ?
C627 C631 1.57(4) . ?
C628 C629 1.35(4) . ?
C629 C630 1.41(4) . ?
C629 C632 1.54(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
P3 Rh1 P2 162.1(3) . . ?
N101 Rh1 P2 81.6(5) . . ?
N101 Rh1 P3 80.6(5) . . ?
N101 Rh1 C4 171.1(9) . . ?
C4 Rh1 P2 95.8(7) . . ?
C4 Rh1 P3 101.4(7) . . ?
C5 Rh1 P2 87.9(8) . . ?
C5 Rh1 P3 108.9(8) . . ?
C5 Rh1 N101 150.1(9) . . ?
C5 Rh1 C4 37.5(7) . . ?
P13 Rh11 P12 163.1(3) . . ?
N201 Rh11 P12 81.8(6) . . ?
N201 Rh11 P13 81.7(6) . . ?
N201 Rh11 C9 144.4(9) . . ?
C8 Rh11 P12 81.6(9) . . ?
C8 Rh11 P13 114.5(9) . . ?
C8 Rh11 N201 163.2(10) . . ?
C8 Rh11 C9 38.0(8) . . ?
C9 Rh11 P12 88.6(8) . . ?
C9 Rh11 P13 107.2(8) . . ?
C107 P2 Rh1 101.5(9) . . ?
C107 P2 C109 100.3(11) . . ?
C109 P2 Rh1 126.5(9) . . ?
C117 P2 Rh1 115.7(10) . . ?
C117 P2 C107 103.1(16) . . ?
C117 P2 C109 105.7(13) . . ?
C108 P3 Rh1 100.4(10) . . ?
C108 P3 C113 104.8(14) . . ?
C113 P3 Rh1 115.9(9) . . ?
C130 P3 Rh1 132.5(11) . . ?
C130 P3 C108 97.6(12) . . ?
C130 P3 C113 101.1(12) . . ?
C207 P12 Rh11 101.0(9) . . ?
C209 P12 Rh11 119.9(10) . . ?
C209 P12 C207 103.2(15) . . ?
C217 P12 Rh11 126.5(12) . . ?
C217 P12 C207 100.0(14) . . ?
C217 P12 C209 101.9(12) . . ?
C208 P13 Rh11 100.3(10) . . ?
C208 P13 C213 99.7(12) . . ?
C213 P13 Rh11 130.3(11) . . ?
C230 P13 Rh11 117.3(12) . . ?
C230 P13 C208 103.0(17) . . ?
C230 P13 C213 101.5(14) . . ?
C102 N101 Rh1 119.1(10) . . ?
C102 N101 C106 120.0 . . ?
C106 N101 Rh1 120.5(10) . . ?
N101 C102 C107 119.4(15) . . ?
C103 C102 N101 120.0 . . ?
C103 C102 C107 120.5(14) . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C106 C105 C104 120.0 . . ?
N101 C106 C108 114.7(15) . . ?
C105 C106 N101 120.0 . . ?
C105 C106 C108 124.6(14) . . ?
C202 N201 Rh11 117.9(10) . . ?
C202 N201 C206 120.0 . . ?
C206 N201 Rh11 121.5(10) . . ?
N201 C202 C207 121.9(15) . . ?
C203 C202 N201 120.0 . . ?
C203 C202 C207 118.0(15) . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C205 C204 120.0 . . ?
N201 C206 C208 115.4(15) . . ?
C205 C206 N201 120.0 . . ?
C205 C206 C208 124.6(15) . . ?
C5 C4 Rh1 67.9(15) . . ?
C5 C4 C11 119(3) . . ?
C11 C4 Rh1 122(2) . . ?
C4 C5 Rh1 74.6(15) . . ?
C4 C5 C6 133(3) . . ?
C6 C5 Rh1 120.2(19) . . ?
C5 C6 C7 118(2) . . ?
C8 C7 C6 119(3) . . ?
C7 C8 Rh11 129(2) . . ?
C9 C8 Rh11 72.4(17) . . ?
C9 C8 C7 129(3) . . ?
C8 C9 Rh11 69.5(17) . . ?
C8 C9 C10 122(3) . . ?
C10 C9 Rh11 116(2) . . ?
C9 C10 C11 109(2) . . ?
C4 C11 C10 112(2) . . ?
C102 C107 P2 109.3(14) . . ?
C106 C108 P3 110.5(14) . . ?
C110 C109 P2 109.6(19) . . ?
C110 C109 C111 101(2) . . ?
C110 C109 C112 114(3) . . ?
C111 C109 P2 111(2) . . ?
C111 C109 C112 108(2) . . ?
C112 C109 P2 112.4(19) . . ?
C114 C113 P3 110(2) . . ?
C114 C113 C116 106(3) . . ?
C115 C113 P3 111.9(18) . . ?
C115 C113 C114 103(3) . . ?
C115 C113 C116 109(2) . . ?
C116 C113 P3 116(2) . . ?
C118 C117 P2 112.0(18) . . ?
C119 C118 C117 112.0(12) . . ?
C120 C119 C118 114.2(13) . . ?
C119 C120 C121 112.8(13) . . ?
C122 C121 C120 114.0(12) . . ?
C121 C122 C123 113.8(12) . . ?
C122 C123 C124 113.3(12) . . ?
C123 C124 C125 113.0(12) . . ?
C124 C125 C126 113.1(12) . . ?
C125 C126 C127 113.0(12) . . ?
C128 C127 C126 113.1(12) . . ?
C127 C128 C129 113.0(12) . . ?
C130 C129 C128 112.5(12) . . ?
C129 C130 P3 114.8(16) . . ?
C202 C207 P12 110.0(15) . . ?
C206 C208 P13 111.3(14) . . ?
C210 C209 P12 106.3(19) . . ?
C211 C209 P12 106(2) . . ?
C211 C209 C210 108(3) . . ?
C211 C209 C212 109(3) . . ?
C212 C209 P12 118(2) . . ?
C212 C209 C210 109(3) . . ?
C214 C213 P13 105(2) . . ?
C215 C213 P13 111.8(19) . . ?
C215 C213 C214 109(3) . . ?
C215 C213 C216 108(3) . . ?
C216 C213 P13 115(2) . . ?
C216 C213 C214 108(3) . . ?
C218 C217 P12 113.5(16) . . ?
C219 C218 C217 113.2(12) . . ?
C220 C219 C218 113.8(12) . . ?
C221 C220 C219 114.3(12) . . ?
C220 C221 C222 113.7(13) . . ?
C221 C222 C223 113.3(12) . . ?
C224 C223 C222 113.5(12) . . ?
C225 C224 C223 115.5(13) . . ?
C224 C225 C226 115.9(12) . . ?
C225 C226 C227 115.6(12) . . ?
C226 C227 C228 114.7(13) . . ?
C227 C228 C229 113.5(13) . . ?
C230 C229 C228 112.4(12) . . ?
C229 C230 P13 111.5(17) . . ?
C402 C401 C406 116(3) . . ?
C402 C401 B400 119(3) . . ?
C406 C401 B400 125(3) . . ?
C401 C402 C403 125(3) . . ?
C402 C403 C404 118(3) . . ?
C407 C403 C402 123(2) . . ?
C407 C403 C404 119(2) . . ?
C405 C404 C403 116(3) . . ?
C404 C405 C408 116(3) . . ?
C406 C405 C404 123(3) . . ?
C406 C405 C408 122(3) . . ?
C405 C406 C401 122(3) . . ?
F401 C407 F402 101(2) . . ?
F403 C407 F401 104(2) . . ?
F403 C407 F402 103(2) . . ?
F501 C407 F502 101(2) . . ?
F503 C407 F501 105(2) . . ?
F503 C407 F502 102(2) . . ?
C403 C407 F401 115.2(18) . . ?
C403 C407 F402 113.9(18) . . ?
C403 C407 F403 117.9(19) . . ?
C403 C407 F501 115.8(19) . . ?
C403 C407 F502 113.0(18) . . ?
C403 C407 F503 117.6(19) . . ?
F404 C408 F406 100(3) . . ?
F404 C408 C405 119(3) . . ?
F405 C408 F404 111(3) . . ?
F405 C408 F406 105(3) . . ?
F405 C408 C405 112(3) . . ?
F406 C408 C405 110(3) . . ?
C410 C409 B400 116(3) . . ?
C414 C409 C410 116(3) . . ?
C414 C409 B400 128(3) . . ?
C411 C410 C409 121(3) . . ?
C410 C411 C415 118(4) . . ?
C412 C411 C410 123(4) . . ?
C412 C411 C415 118(4) . . ?
C411 C412 C413 116(3) . . ?
C412 C413 C414 118(3) . . ?
C412 C413 C416 120(2) . . ?
C414 C413 C416 122(2) . . ?
C409 C414 C413 125(3) . . ?
F407 C415 C411 113(4) . . ?
F408 C415 F407 107(4) . . ?
F408 C415 F409 112(4) . . ?
F408 C415 C411 117(4) . . ?
F409 C415 F407 99(4) . . ?
F409 C415 C411 108(4) . . ?
F410 C416 F411 104(2) . . ?
F410 C416 F412 103(2) . . ?
F410 C416 C413 116(2) . . ?
F411 C416 F412 103(2) . . ?
F411 C416 C413 115(2) . . ?
F412 C416 C413 115(2) . . ?
F510 C416 F511 103(2) . . ?
F510 C416 F512 104(2) . . ?
F510 C416 C413 116(2) . . ?
F511 C416 C413 115(2) . . ?
F512 C416 F511 103(2) . . ?
F512 C416 C413 115(2) . . ?
C418 C417 B400 117(2) . . ?
C422 C417 C418 117(2) . . ?
C422 C417 B400 126(3) . . ?
C419 C418 C417 121(3) . . ?
C418 C419 C420 120(3) . . ?
C418 C419 C423 123(3) . . ?
C420 C419 C423 116(3) . . ?
C421 C420 C419 118(2) . . ?
C420 C421 C424 116(3) . . ?
C422 C421 C420 121(3) . . ?
C422 C421 C424 122(3) . . ?
C421 C422 C417 122(3) . . ?
F413 C423 F414 112(3) . . ?
F413 C423 F415 111(3) . . ?
F413 C423 C419 106(3) . . ?
F414 C423 C419 104(3) . . ?
F415 C423 F414 109(3) . . ?
F415 C423 C419 115(3) . . ?
F416 C424 F418 100(3) . . ?
F416 C424 C421 111(3) . . ?
F417 C424 F416 104(3) . . ?
F417 C424 F418 106(3) . . ?
F417 C424 C421 121(3) . . ?
F418 C424 C421 113(3) . . ?
C426 C425 C430 116(3) . . ?
C426 C425 B400 124(3) . . ?
C430 C425 B400 121(2) . . ?
C425 C426 C427 123(3) . . ?
C426 C427 C428 119(3) . . ?
C431 C427 C426 126(2) . . ?
C431 C427 C428 115(2) . . ?
C429 C428 C427 118(3) . . ?
C428 C429 C430 118(2) . . ?
C428 C429 C432 121.5(18) . . ?
C430 C429 C432 120.6(17) . . ?
C425 C430 C429 126(3) . . ?
F419 C431 F421 99.9(19) . . ?
F420 C431 F419 102(2) . . ?
F420 C431 F421 102(2) . . ?
F420 C431 C427 118.9(18) . . ?
F520 C431 F519 101(2) . . ?
F520 C431 F521 102(2) . . ?
F521 C431 F519 100.3(19) . . ?
C427 C431 F419 116.2(17) . . ?
C427 C431 F421 115.0(17) . . ?
C427 C431 F519 115.6(16) . . ?
C427 C431 F520 118.2(18) . . ?
C427 C431 F521 116.4(17) . . ?
F422 C432 F423 104.3(15) . . ?
F422 C432 C429 114.2(14) . . ?
F423 C432 C429 113.4(14) . . ?
F424 C432 F422 105.1(15) . . ?
F424 C432 F423 104.3(15) . . ?
F424 C432 C429 114.5(14) . . ?
F522 C432 C429 113.6(14) . . ?
F523 C432 F522 104.9(15) . . ?
F523 C432 F524 105.0(15) . . ?
F523 C432 C429 114.1(14) . . ?
F524 C432 F522 104.3(15) . . ?
F524 C432 C429 113.9(14) . . ?
C401 B400 C409 109(2) . . ?
C401 B400 C417 115(3) . . ?
C401 B400 C425 112(2) . . ?
C417 B400 C409 108(2) . . ?
C417 B400 C425 108(2) . . ?
C425 B400 C409 105(2) . . ?
C602 C601 C606 115(3) . . ?
C602 C601 B600 126(3) . . ?
C606 C601 B600 118(2) . . ?
C601 C602 C603 123(3) . . ?
C602 C603 C607 118(3) . . ?
C604 C603 C602 119(3) . . ?
C604 C603 C607 123(3) . . ?
C603 C604 C605 118(3) . . ?
C606 C605 C604 122(3) . . ?
C606 C605 C608 121(2) . . ?
C608 C605 C604 117(2) . . ?
C605 C606 C601 122(3) . . ?
F601 C607 C603 108(4) . . ?
F602 C607 F601 102(4) . . ?
F602 C607 F603 123(4) . . ?
F602 C607 C603 112(4) . . ?
F603 C607 F601 104(4) . . ?
F603 C607 C603 107(4) . . ?
F604 C608 C605 115(2) . . ?
F605 C608 F604 103(2) . . ?
F605 C608 C605 115(2) . . ?
F606 C608 F604 103(2) . . ?
F606 C608 F605 104(2) . . ?
F606 C608 C605 116(2) . . ?
F704 C608 C605 115(2) . . ?
F705 C608 F704 103(2) . . ?
F705 C608 C605 115(2) . . ?
F706 C608 F704 103(2) . . ?
F706 C608 F705 104(2) . . ?
F706 C608 C605 115(2) . . ?
C610 C609 C614 122(3) . . ?
C610 C609 B600 121(3) . . ?
C614 C609 B600 116(3) . . ?
C609 C610 C611 119(3) . . ?
C610 C611 C612 125(3) . . ?
C610 C611 C615 121(2) . . ?
C612 C611 C615 114(2) . . ?
C613 C612 C611 110(3) . . ?
C612 C613 C614 128(3) . . ?
C612 C613 C616 115(2) . . ?
C614 C613 C616 117(2) . . ?
C609 C614 C613 116(3) . . ?
F607 C615 F608 105(2) . . ?
F607 C615 C611 113.4(18) . . ?
F608 C615 C611 113.5(18) . . ?
F609 C615 F607 105(2) . . ?
F609 C615 F608 105(2) . . ?
F609 C615 C611 113.9(18) . . ?
F707 C615 C611 112.9(18) . . ?
F708 C615 F707 105(2) . . ?
F708 C615 F709 106(2) . . ?
F708 C615 C611 113.9(18) . . ?
F709 C615 F707 105(2) . . ?
F709 C615 C611 113.9(18) . . ?
F610 C616 C613 108(2) . . ?
F611 C616 F610 110(2) . . ?
F611 C616 F612 112(2) . . ?
F611 C616 C613 109(2) . . ?
F612 C616 F610 109(2) . . ?
F612 C616 C613 109(2) . . ?
F710 C616 C613 108(2) . . ?
F711 C616 F710 109(2) . . ?
F711 C616 C613 109(2) . . ?
F712 C616 F710 110(2) . . ?
F712 C616 F711 111(2) . . ?
F712 C616 C613 109(2) . . ?
C618 C617 C622 117(2) . . ?
C618 C617 B600 119(2) . . ?
C622 C617 B600 124(2) . . ?
C617 C618 C619 121(2) . . ?
C620 C619 C618 122(3) . . ?
C623 C619 C618 117(2) . . ?
C623 C619 C620 121(2) . . ?
C619 C620 C621 118(3) . . ?
C620 C621 C622 120(3) . . ?
C620 C621 C624 120(3) . . ?
C622 C621 C624 120(3) . . ?
C617 C622 C621 121(3) . . ?
F613 C623 F614 86.8(19) . . ?
F613 C623 F615 86.9(19) . . ?
F614 C623 F615 86.4(19) . . ?
F713 C623 F714 87.0(19) . . ?
F713 C623 F715 86.8(19) . . ?
F714 C623 F715 86.2(19) . . ?
C619 C623 F613 128.4(16) . . ?
C619 C623 F614 127.5(16) . . ?
C619 C623 F615 126.8(16) . . ?
C619 C623 F713 128.1(16) . . ?
C619 C623 F714 127.3(16) . . ?
C619 C623 F715 127.3(16) . . ?
F616 C624 C621 106(3) . . ?
F617 C624 F616 106(3) . . ?
F617 C624 F618 117(3) . . ?
F617 C624 C621 116(3) . . ?
F618 C624 F616 103(3) . . ?
F618 C624 C621 108(3) . . ?
C626 C625 B600 125(2) . . ?
C630 C625 C626 115(2) . . ?
C630 C625 B600 120(2) . . ?
C627 C626 C625 119(2) . . ?
C626 C627 C631 116(2) . . ?
C628 C627 C626 123(2) . . ?
C628 C627 C631 118(2) . . ?
C629 C628 C627 120(3) . . ?
C628 C629 C630 120(3) . . ?
C628 C629 C632 123(3) . . ?
C630 C629 C632 117(3) . . ?
C629 C630 C625 123(2) . . ?
F619 C631 C627 101(2) . . ?
F620 C631 F619 112(3) . . ?
F620 C631 F621 111(3) . . ?
F620 C631 C627 128(3) . . ?
F621 C631 F619 93(2) . . ?
F621 C631 C627 106(2) . . ?
F622 C632 F623 99(2) . . ?
F622 C632 C629 106(3) . . ?
F623 C632 C629 102(2) . . ?
F624 C632 F622 123(3) . . ?
F624 C632 F623 101(3) . . ?
F624 C632 C629 120(3) . . ?
C601 B600 C609 110(2) . . ?
C601 B600 C625 109(2) . . ?
C617 B600 C601 110(2) . . ?
C617 B600 C609 109(2) . . ?
C617 B600 C625 109(2) . . ?
C625 B600 C609 110(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 2.112
_oxdiff_exptl_absorpt_empirical_full_min 0.393
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(3)
2 0.43(3)

