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

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

data_0506abc19s
_database_code_depnum_ccdc_archive 'CCDC 1966918'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
#====================================================================

_audit_creation_date             2019-11-07
_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 H59 B2 N P2'
_chemical_formula_sum            'C29 H59 B2 N P2'
_chemical_formula_weight         505.33
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.36586(11)
_cell_length_b                   26.05266(18)
_cell_length_c                   11.08994(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.2091(11)
_cell_angle_gamma                90
_cell_volume                     3258.57(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24678
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4420
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -8 6 0.1157
-3 10 6 0.1316
2 8 -6 0.1720
3 -7 -7 0.1341
7 0 0 0.0200
-7 0 0 0.0049
0 17 -1 0.2240

_exptl_crystal_recrystallization_method 'Crystals grown from hexane at 278 K'
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.025
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
-2.3981 -8.4256 6.2261 -0.6546 0.1624 0.7384
-2.5135 10.4032 5.6780 -0.9071 0.2377 -0.3475
2.4764 7.7362 -6.3867 0.6870 -0.1711 -0.7062
2.8009 -7.1587 -6.5227 0.9598 -0.2493 0.1287
7.0000 0.0002 0.0000 0.2086 0.9314 0.0600
-7.0000 -0.0002 -0.0000 -0.2086 -0.9314 -0.0600
-0.0000 17.0000 -1.0000 -0.1662 0.0377 -1.0026

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        70.063
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         6.433
_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   -117.00 -18.00   1.00    3.50    --  -42.07 -37.00 -30.00   99
  2  ω    -66.00  32.00   1.00    3.50    --  -42.07  37.00 -30.00   98
  3  ω     23.00  98.00   1.00    3.50    --   42.07-125.00 -90.00   75
  4  ω     35.00 136.00   1.00   14.00    --  107.00 -61.00  90.00  101
  5  ω     78.00 178.00   1.00   14.00    --  107.00  61.00 -30.00  100
  6  ω     24.00 110.00   1.00   14.00    --  107.00 -94.00 -30.00   86
  7  ω     94.00 178.00   1.00   14.00    --  107.00 125.00-180.00   84
  8  ω     81.00 178.00   1.00   14.00    --  107.00  45.00 -90.00   97
  9  ω     34.00 118.00   1.00   14.00    --  107.00-125.00-180.00   84
 10  ω     74.00 178.00   1.00   14.00    --  107.00  77.00   0.00  104
 11  ω     81.00 178.00   1.00   14.00    --  107.00  45.00-180.00   97
 12  ω     34.00 118.00   1.00   14.00    --  107.00-125.00  90.00   84
 13  ω     94.00 178.00   1.00   14.00    --  107.00 125.00-150.00   84
 14  ω     35.00 136.00   1.00   14.00    --  107.00 -61.00 -30.00  101
 15  ω   -114.00 -14.00   1.00    3.50    --  -42.07 -57.00 -90.00  100
 16  ω   -114.00 -14.00   1.00    3.50    --  -42.07 -57.00-180.00  100
 17  ω   -114.00 -14.00   1.00    3.50    --  -42.07 -57.00  90.00  100
 18  ω     78.00 178.00   1.00   14.00    --  107.00  61.00 120.00  100
 19  ω     78.00 178.00   1.00   14.00    --  107.00  61.00-120.00  100
 20  ω     78.00 178.00   1.00   14.00    --  107.00  61.00-150.00  100
 21  ω     94.00 178.00   1.00   14.00    --  107.00 125.00  30.00   84
 22  ω     78.00 178.00   1.00   14.00    --  107.00  61.00 -60.00  100
 23  ω     78.00 178.00   1.00   14.00    --  107.00  61.00 150.00  100
 24  ω     34.00 118.00   1.00   14.00    --  107.00-125.00 -90.00   84
 25  ω     74.00 178.00   1.00   14.00    --  107.00  77.00  30.00  104
 26  ω     81.00 178.00   1.00   14.00    --  107.00  45.00  90.00   97
 27  ω   -118.00 -63.00   1.00    3.50    --  -42.07 -77.00  30.00   55
 28  ω      1.00  83.00   1.00    3.50    --   42.07 -99.00  60.00   82
;
_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      0.0298007000
_diffrn_orient_matrix_UB_12      -0.0166078000
_diffrn_orient_matrix_UB_13      -0.1161294000
_diffrn_orient_matrix_UB_21      0.1330528000
_diffrn_orient_matrix_UB_22      0.0073542000
_diffrn_orient_matrix_UB_23      0.0872837000
_diffrn_orient_matrix_UB_31      0.0085659000
_diffrn_orient_matrix_UB_32      -0.0562859000
_diffrn_orient_matrix_UB_33      0.0457205000
_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                5591
_reflns_number_total             6186
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+2.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1304
_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 B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 B3-H3B \\sim B3-H3C \\sim B3-H3A \\sim B2-H2C \\sim B2-H2B \\sim B2-H2A
 with sigma of 0.01
3.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)
3.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105)
3.c 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)
3.d Idealised Me refined as rotating group with stretchable bonds:
 B2(H2A,H2B,H2C), B3(H3A,H3B,H3C)
;
_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
P2 P 0.77510(4) 0.70686(2) 0.76171(4) 0.02447(13) Uani 1 1 d . . . . .
P3 P 0.71733(4) 0.52419(2) 0.25009(4) 0.02095(12) Uani 1 1 d . . . . .
N101 N 0.74811(13) 0.60183(6) 0.52026(13) 0.0245(3) Uani 1 1 d . . . . .
C102 C 0.68330(16) 0.62306(7) 0.57911(16) 0.0262(4) Uani 1 1 d . . . . .
C103 C 0.61207(18) 0.59382(8) 0.62283(18) 0.0334(4) Uani 1 1 d . . . . .
H103 H 0.5630 0.6099 0.6588 0.040 Uiso 1 1 calc R . . . .
C104 C 0.6141(2) 0.54092(8) 0.6129(2) 0.0379(5) Uani 1 1 d . . . . .
H104 H 0.5694 0.5200 0.6459 0.045 Uiso 1 1 calc R . . . .
C105 C 0.68228(19) 0.51883(7) 0.55417(19) 0.0346(4) Uani 1 1 d . . . . .
H105 H 0.6861 0.4826 0.5474 0.041 Uiso 1 1 calc R . . . .
C106 C 0.74491(16) 0.55069(7) 0.50537(16) 0.0263(4) Uani 1 1 d . . . . .
C107 C 0.69335(17) 0.68047(7) 0.59505(17) 0.0282(4) Uani 1 1 d . . . . .
H10A H 0.6120 0.6947 0.5602 0.034 Uiso 1 1 calc R . . . .
H10B H 0.7313 0.6935 0.5380 0.034 Uiso 1 1 calc R . . . .
C108 C 0.81136(16) 0.53016(7) 0.42849(17) 0.0285(4) Uani 1 1 d . . . . .
H10C H 0.8444 0.4960 0.4640 0.034 Uiso 1 1 calc R . . . .
H10D H 0.8786 0.5533 0.4411 0.034 Uiso 1 1 calc R . . . .
C109 C 0.92407(17) 0.67723(8) 0.83674(19) 0.0323(4) Uani 1 1 d . . . . .
C110 C 0.9853(2) 0.68473(11) 0.7428(3) 0.0511(6) Uani 1 1 d . . . . .
H11A H 0.9408 0.6665 0.6598 0.077 Uiso 1 1 calc GR . . . .
H11B H 1.0662 0.6711 0.7839 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.9881 0.7214 0.7247 0.077 Uiso 1 1 calc GR . . . .
C111 C 0.9923(2) 0.70575(10) 0.9673(2) 0.0502(6) Uani 1 1 d . . . . .
H11D H 0.9935 0.7426 0.9497 0.075 Uiso 1 1 calc GR . . . .
H11E H 1.0737 0.6928 1.0083 0.075 Uiso 1 1 calc GR . . . .
H11F H 0.9531 0.7001 1.0271 0.075 Uiso 1 1 calc GR . . . .
C112 C 0.9207(2) 0.61988(8) 0.8656(2) 0.0404(5) Uani 1 1 d . . . . .
H11G H 0.8770 0.6147 0.9210 0.061 Uiso 1 1 calc GR . . . .
H11H H 1.0019 0.6070 0.9121 0.061 Uiso 1 1 calc GR . . . .
H11I H 0.8812 0.6012 0.7823 0.061 Uiso 1 1 calc GR . . . .
C113 C 0.82216(16) 0.53096(7) 0.17006(18) 0.0276(4) Uani 1 1 d . . . . .
C114 C 0.9243(2) 0.49279(10) 0.2329(2) 0.0490(6) Uani 1 1 d . . . . .
H11J H 0.9718 0.5027 0.3249 0.074 Uiso 1 1 calc GR . . . .
H11K H 0.9743 0.4930 0.1836 0.074 Uiso 1 1 calc GR . . . .
H11L H 0.8920 0.4583 0.2305 0.074 Uiso 1 1 calc GR . . . .
C115 C 0.75486(19) 0.51815(9) 0.02295(19) 0.0399(5) Uani 1 1 d . . . . .
H11M H 0.7236 0.4831 0.0136 0.060 Uiso 1 1 calc GR . . . .
H11N H 0.8089 0.5208 -0.0213 0.060 Uiso 1 1 calc GR . . . .
H11O H 0.6891 0.5423 -0.0175 0.060 Uiso 1 1 calc GR . . . .
C116 C 0.87086(18) 0.58566(8) 0.1853(2) 0.0380(5) Uani 1 1 d . . . . .
H11P H 0.8064 0.6094 0.1356 0.057 Uiso 1 1 calc GR . . . .
H11Q H 0.9323 0.5874 0.1511 0.057 Uiso 1 1 calc GR . . . .
H11R H 0.9050 0.5952 0.2790 0.057 Uiso 1 1 calc GR . . . .
C117 C 0.69491(16) 0.68625(7) 0.85937(17) 0.0279(4) Uani 1 1 d . . . . .
H11S H 0.6841 0.6486 0.8515 0.034 Uiso 1 1 calc R . . . .
H11T H 0.7430 0.6944 0.9536 0.034 Uiso 1 1 calc R . . . .
C118 C 0.57324(17) 0.71194(7) 0.81579(18) 0.0304(4) Uani 1 1 d . . . . .
H11U H 0.5844 0.7489 0.8383 0.036 Uiso 1 1 calc R . . . .
H11V H 0.5303 0.7090 0.7186 0.036 Uiso 1 1 calc R . . . .
C119 C 0.49868(19) 0.68790(9) 0.8813(2) 0.0393(5) Uani 1 1 d . . . . .
H11W H 0.5490 0.6832 0.9766 0.047 Uiso 1 1 calc R . . . .
H11X H 0.4720 0.6535 0.8424 0.047 Uiso 1 1 calc R . . . .
C120 C 0.3886(2) 0.72010(10) 0.8663(2) 0.0453(5) Uani 1 1 d . . . . .
H12A H 0.3450 0.7017 0.9106 0.054 Uiso 1 1 calc R . . . .
H12B H 0.4160 0.7531 0.9130 0.054 Uiso 1 1 calc R . . . .
C121 C 0.3035(2) 0.73129(9) 0.7250(2) 0.0447(5) Uani 1 1 d . . . . .
H12C H 0.3471 0.7497 0.6806 0.054 Uiso 1 1 calc R . . . .
H12D H 0.2407 0.7545 0.7264 0.054 Uiso 1 1 calc R . . . .
C122 C 0.2450(3) 0.68397(11) 0.6435(3) 0.0670(8) Uani 1 1 d . . . . .
H12E H 0.2853 0.6533 0.6950 0.080 Uiso 1 1 calc R . . . .
H12F H 0.1618 0.6829 0.6337 0.080 Uiso 1 1 calc R . . . .
C123 C 0.2439(3) 0.67943(11) 0.5145(3) 0.0625(7) Uani 1 1 d . . . . .
H12G H 0.3260 0.6834 0.5218 0.075 Uiso 1 1 calc R . . . .
H12H H 0.1961 0.7078 0.4588 0.075 Uiso 1 1 calc R . . . .
C124 C 0.1929(2) 0.62725(11) 0.4435(3) 0.0519(6) Uani 1 1 d . . . . .
H12I H 0.2404 0.5988 0.4995 0.062 Uiso 1 1 calc R . . . .
H12J H 0.1107 0.6234 0.4358 0.062 Uiso 1 1 calc R . . . .
C125 C 0.1922(2) 0.62214(12) 0.3079(3) 0.0536(6) Uani 1 1 d . . . . .
H12K H 0.1428 0.6500 0.2513 0.064 Uiso 1 1 calc R . . . .
H12L H 0.1540 0.5892 0.2690 0.064 Uiso 1 1 calc R . . . .
C126 C 0.31421(18) 0.62409(8) 0.3043(2) 0.0381(5) Uani 1 1 d . . . . .
H12M H 0.3532 0.6569 0.3434 0.046 Uiso 1 1 calc R . . . .
H12N H 0.3636 0.5958 0.3591 0.046 Uiso 1 1 calc R . . . .
C127 C 0.30796(18) 0.61946(9) 0.1652(2) 0.0433(5) Uani 1 1 d . . . . .
H12O H 0.2568 0.6473 0.1105 0.052 Uiso 1 1 calc R . . . .
H12P H 0.2696 0.5864 0.1272 0.052 Uiso 1 1 calc R . . . .
C128 C 0.42753(18) 0.62213(8) 0.1561(2) 0.0391(5) Uani 1 1 d . . . . .
H12Q H 0.4138 0.6239 0.0617 0.047 Uiso 1 1 calc R . . . .
H12R H 0.4683 0.6541 0.1993 0.047 Uiso 1 1 calc R . . . .
C129 C 0.50824(15) 0.57689(7) 0.21947(17) 0.0265(4) Uani 1 1 d . . . . .
H12S H 0.4672 0.5446 0.1792 0.032 Uiso 1 1 calc R . . . .
H12T H 0.5263 0.5759 0.3151 0.032 Uiso 1 1 calc R . . . .
C130 C 0.62383(14) 0.58092(6) 0.20094(16) 0.0234(3) Uani 1 1 d . . . . .
H13A H 0.6696 0.6106 0.2528 0.028 Uiso 1 1 calc R . . . .
H13B H 0.6043 0.5880 0.1066 0.028 Uiso 1 1 calc R . . . .
B2 B 0.7794(2) 0.78018(8) 0.7489(2) 0.0385(5) Uani 1 1 d D . . . .
H2A H 0.6901(9) 0.79456(18) 0.6903(15) 0.058 Uiso 1 1 calc DGR . . . .
H2B H 0.8379(13) 0.79085(14) 0.7012(16) 0.058 Uiso 1 1 calc DGR . . . .
H2C H 0.8127(14) 0.79691(19) 0.8479(10) 0.058 Uiso 1 1 calc DGR . . . .
B3 B 0.6319(2) 0.46039(8) 0.2105(2) 0.0337(5) Uani 1 1 d D . . . .
H3A H 0.5889(12) 0.4549(3) 0.2783(12) 0.051 Uiso 1 1 calc DGR . . . .
H3B H 0.6935(7) 0.4288(3) 0.2219(15) 0.051 Uiso 1 1 calc DGR . . . .
H3C H 0.5645(11) 0.4612(2) 0.1088(11) 0.051 Uiso 1 1 calc DGR . . . .


_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
P2 C107 1.8379(18) . ?
P2 C109 1.8506(19) . ?
P2 C117 1.8235(18) . ?
P2 B2 1.918(2) . ?
P3 C108 1.8449(17) . ?
P3 C113 1.8555(18) . ?
P3 C130 1.8171(16) . ?
P3 B3 1.922(2) . ?
N101 C102 1.343(2) . ?
N101 C106 1.341(2) . ?
C102 C103 1.394(3) . ?
C102 C107 1.505(2) . ?
C103 C104 1.384(3) . ?
C104 C105 1.384(3) . ?
C105 C106 1.387(3) . ?
C106 C108 1.504(2) . ?
C109 C110 1.531(3) . ?
C109 C111 1.536(3) . ?
C109 C112 1.532(3) . ?
C113 C114 1.532(3) . ?
C113 C115 1.534(3) . ?
C113 C116 1.529(3) . ?
C117 C118 1.533(3) . ?
C118 C119 1.523(3) . ?
C119 C120 1.548(3) . ?
C120 C121 1.515(3) . ?
C121 C122 1.525(3) . ?
C122 C123 1.430(4) . ?
C123 C124 1.568(4) . ?
C124 C125 1.506(3) . ?
C125 C126 1.527(3) . ?
C126 C127 1.517(3) . ?
C127 C128 1.525(3) . ?
C128 C129 1.518(2) . ?
C129 C130 1.529(2) . ?

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
C107 P2 C109 109.37(9) . . ?
C107 P2 B2 108.57(9) . . ?
C109 P2 B2 113.32(11) . . ?
C117 P2 C107 106.16(9) . . ?
C117 P2 C109 107.07(8) . . ?
C117 P2 B2 112.08(10) . . ?
C108 P3 C113 104.37(8) . . ?
C108 P3 B3 111.33(9) . . ?
C113 P3 B3 113.57(9) . . ?
C130 P3 C108 107.26(8) . . ?
C130 P3 C113 105.22(8) . . ?
C130 P3 B3 114.35(9) . . ?
C106 N101 C102 118.40(15) . . ?
N101 C102 C103 122.16(17) . . ?
N101 C102 C107 115.43(16) . . ?
C103 C102 C107 122.41(17) . . ?
C104 C103 C102 118.82(18) . . ?
C103 C104 C105 119.09(18) . . ?
C104 C105 C106 118.67(18) . . ?
N101 C106 C105 122.64(17) . . ?
N101 C106 C108 115.31(16) . . ?
C105 C106 C108 122.03(17) . . ?
C102 C107 P2 118.34(12) . . ?
C106 C108 P3 112.79(12) . . ?
C110 C109 P2 108.65(14) . . ?
C110 C109 C111 110.24(19) . . ?
C110 C109 C112 109.27(18) . . ?
C111 C109 P2 106.42(14) . . ?
C112 C109 P2 113.18(14) . . ?
C112 C109 C111 109.04(17) . . ?
C114 C113 P3 109.13(14) . . ?
C114 C113 C115 109.22(17) . . ?
C115 C113 P3 107.90(13) . . ?
C116 C113 P3 110.88(12) . . ?
C116 C113 C114 109.92(17) . . ?
C116 C113 C115 109.75(17) . . ?
C118 C117 P2 112.75(12) . . ?
C119 C118 C117 112.21(15) . . ?
C118 C119 C120 113.78(17) . . ?
C121 C120 C119 115.01(19) . . ?
C120 C121 C122 114.7(2) . . ?
C123 C122 C121 117.9(2) . . ?
C122 C123 C124 114.3(2) . . ?
C125 C124 C123 114.5(2) . . ?
C124 C125 C126 114.9(2) . . ?
C127 C126 C125 112.63(19) . . ?
C126 C127 C128 114.68(18) . . ?
C129 C128 C127 113.91(18) . . ?
C128 C129 C130 110.97(15) . . ?
C129 C130 P3 114.76(12) . . ?

_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 5.597
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# 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_0507abc19s
_database_code_depnum_ccdc_archive 'CCDC 1966919'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

#====================================================================
# trans-PONOP-14.2BH3.0.5hexane
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT302_0507abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  2  )        33% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C27 H55 B2 N O2 P2, C3 H7'
_chemical_formula_sum            'C30 H62 B2 N O2 P2'
_chemical_formula_weight         552.36
_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'
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'

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

_cell_length_a                   25.6216(4)
_cell_length_b                   7.71400(10)
_cell_length_c                   35.6578(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.897(2)
_cell_angle_gamma                90
_cell_volume                     6869.79(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3620
_cell_measurement_theta_min      3.4710
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2440
_exptl_crystal_recrystallization_method 'Crystals grown from hexane at 278 K'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            11065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        70.073
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         6.367
_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    -67.00  35.00   1.00    5.50    --  -41.02  37.00  90.00  102
  2  ω    -92.00  -2.00   1.00    5.50    --  -41.02 125.00-180.00   90
  3  ω   -115.00 -11.00   1.00    5.50    --  -41.02 -57.00 -60.00  104
  4  ω    100.00 178.00   1.00   22.00    --  108.00 111.00  30.00   78
  5  ω    100.00 178.00   1.00   22.00    --  108.00 111.00-180.00   78
  6  ω    100.00 178.00   1.00   22.00    --  108.00 114.00 113.00   78
  7  ω     34.00 138.00   1.00   22.00    --  108.00 -61.00  30.00  104
  8  ω     78.00 178.00   1.00   22.00    --  108.00  61.00   0.00  100
  9  ω     80.00 178.00   1.00   22.00    --  108.00  45.00 -60.00   98
 10  ω     34.00 138.00   1.00   22.00    --  108.00 -61.00-150.00  104
 11  ω     30.00 113.00   1.00   22.00    --  108.00-111.00  60.00   83
 12  ω   -115.00 -11.00   1.00    5.50    --  -41.02 -57.00-180.00  104
 13  ω   -120.00 -80.00   1.00    5.50    --  -41.02 -77.00  30.00   40
 14  ω   -115.00 -11.00   1.00    5.50    --  -41.02 -57.00  90.00  104
;
_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      -0.0509041000
_diffrn_orient_matrix_UB_12      -0.0162633000
_diffrn_orient_matrix_UB_13      0.0159681000
_diffrn_orient_matrix_UB_21      0.0328637000
_diffrn_orient_matrix_UB_22      0.0426083000
_diffrn_orient_matrix_UB_23      0.0406553000
_diffrn_orient_matrix_UB_31      -0.0114636000
_diffrn_orient_matrix_UB_32      0.1944546000
_diffrn_orient_matrix_UB_33      -0.0075693000
_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                8318
_reflns_number_total             11065
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         11065
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6692(8)
 0.3308(8)
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 B(H,H,H) groups, All C(H,H,H) groups
3. Restrained distances
 C91-C92B \\sim C92A-C91
 with sigma of 0.01
 C92A_$1-C92A \\sim C92B_$1-C92B
 with sigma of 0.01
 B2-H2A \\sim B2-H2B \\sim B2-H2C \\sim B3-H3C \\sim B3-H3A \\sim B3-H3B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C92B) = Uanis(C92A)
5. Others
 Sof(H91C)=Sof(H91D)=Sof(C92B)=Sof(H92C)=Sof(H92D)=1-FVAR(1)
 Sof(H91A)=Sof(H91B)=Sof(C92A)=Sof(H92A)=Sof(H92B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 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), C91(H91A,H91B), C91(H91C,H91D), C92A(H92A,H92B), C92B(H92C,H92D)
6.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105)
6.c 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), C90(H90A,H90B,H90C)
6.d Idealised Me refined as rotating group with stretchable bonds:
 B2(H2A,H2B,H2C), B3(H3A,H3B,H3C)
;
_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
P2 P 0.35960(2) 0.17781(6) 0.41830(2) 0.01908(12) Uani 1 1 d . . . . .
P3 P 0.57485(2) 0.36707(7) 0.41338(2) 0.02389(13) Uani 1 1 d . . . . .
O107 O 0.40278(6) 0.0963(2) 0.45470(4) 0.0249(3) Uani 1 1 d . . . . .
O108 O 0.55133(6) 0.4291(2) 0.44981(5) 0.0284(4) Uani 1 1 d . . . . .
N101 N 0.47717(7) 0.2611(2) 0.45180(5) 0.0208(4) Uani 1 1 d . . . . .
C102 C 0.44920(8) 0.1785(3) 0.47321(6) 0.0198(4) Uani 1 1 d . . . . .
C103 C 0.46373(9) 0.1605(3) 0.51288(6) 0.0248(5) Uani 1 1 d . . . . .
H103 H 0.4416 0.1010 0.5268 0.030 Uiso 1 1 calc R . . . .
C104 C 0.51202(10) 0.2335(3) 0.53122(6) 0.0290(5) Uani 1 1 d . . . . .
H104 H 0.5240 0.2239 0.5583 0.035 Uiso 1 1 calc R . . . .
C105 C 0.54281(9) 0.3204(3) 0.51010(6) 0.0267(5) Uani 1 1 d . . . . .
H105 H 0.5761 0.3713 0.5221 0.032 Uiso 1 1 calc R . . . .
C106 C 0.52302(8) 0.3301(3) 0.47064(6) 0.0212(4) Uani 1 1 d . . . . .
C109 C 0.30141(9) 0.0476(3) 0.42345(6) 0.0242(4) Uani 1 1 d . . . . .
C110 C 0.28657(11) 0.1033(4) 0.46101(7) 0.0370(6) Uani 1 1 d . . . . .
H11A H 0.3164 0.0775 0.4828 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.2546 0.0399 0.4641 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.2792 0.2281 0.4602 0.056 Uiso 1 1 calc GR . . . .
C111 C 0.25404(10) 0.0829(4) 0.38941(8) 0.0361(6) Uani 1 1 d . . . . .
H11D H 0.2474 0.2080 0.3871 0.054 Uiso 1 1 calc GR . . . .
H11E H 0.2220 0.0241 0.3938 0.054 Uiso 1 1 calc GR . . . .
H11F H 0.2625 0.0392 0.3657 0.054 Uiso 1 1 calc GR . . . .
C112 C 0.31498(10) -0.1459(3) 0.42536(8) 0.0353(6) Uani 1 1 d . . . . .
H11G H 0.3229 -0.1827 0.4009 0.053 Uiso 1 1 calc GR . . . .
H11H H 0.2844 -0.2121 0.4301 0.053 Uiso 1 1 calc GR . . . .
H11I H 0.3463 -0.1668 0.4463 0.053 Uiso 1 1 calc GR . . . .
C113 C 0.64520(9) 0.4360(3) 0.42948(7) 0.0321(5) Uani 1 1 d . . . . .
C114 C 0.67212(12) 0.3106(5) 0.46140(9) 0.0531(9) Uani 1 1 d . . . . .
H11J H 0.6539 0.3168 0.4828 0.080 Uiso 1 1 calc GR . . . .
H11K H 0.7098 0.3429 0.4706 0.080 Uiso 1 1 calc GR . . . .
H11L H 0.6698 0.1921 0.4512 0.080 Uiso 1 1 calc GR . . . .
C115 C 0.67287(11) 0.4226(4) 0.39556(8) 0.0426(7) Uani 1 1 d . . . . .
H11M H 0.6689 0.3046 0.3852 0.064 Uiso 1 1 calc GR . . . .
H11N H 0.7110 0.4499 0.4044 0.064 Uiso 1 1 calc GR . . . .
H11O H 0.6564 0.5049 0.3755 0.064 Uiso 1 1 calc GR . . . .
C116 C 0.64906(11) 0.6199(4) 0.44517(10) 0.0502(8) Uani 1 1 d . . . . .
H11P H 0.6321 0.7000 0.4247 0.075 Uiso 1 1 calc GR . . . .
H11Q H 0.6868 0.6515 0.4544 0.075 Uiso 1 1 calc GR . . . .
H11R H 0.6308 0.6268 0.4665 0.075 Uiso 1 1 calc GR . . . .
C117 C 0.38245(9) 0.1055(3) 0.37636(6) 0.0249(5) Uani 1 1 d . . . . .
H11S H 0.4218 0.1209 0.3813 0.030 Uiso 1 1 calc R . . . .
H11T H 0.3749 -0.0200 0.3728 0.030 Uiso 1 1 calc R . . . .
C118 C 0.35680(10) 0.2002(3) 0.33888(6) 0.0300(5) Uani 1 1 d . . . . .
H11U H 0.3176 0.1823 0.3333 0.036 Uiso 1 1 calc R . . . .
H11V H 0.3637 0.3261 0.3424 0.036 Uiso 1 1 calc R . . . .
C119 C 0.37840(10) 0.1369(3) 0.30489(6) 0.0288(5) Uani 1 1 d . . . . .
H11W H 0.3703 0.0119 0.3009 0.035 Uiso 1 1 calc R . . . .
H11X H 0.4178 0.1507 0.3109 0.035 Uiso 1 1 calc R . . . .
C120 C 0.35461(10) 0.2347(3) 0.26781(6) 0.0320(5) Uani 1 1 d . . . . .
H12A H 0.3152 0.2202 0.2618 0.038 Uiso 1 1 calc R . . . .
H12B H 0.3624 0.3598 0.2720 0.038 Uiso 1 1 calc R . . . .
C121 C 0.37613(11) 0.1738(3) 0.23349(6) 0.0320(5) Uani 1 1 d . . . . .
H12C H 0.3654 0.0516 0.2279 0.038 Uiso 1 1 calc R . . . .
H12D H 0.4157 0.1776 0.2405 0.038 Uiso 1 1 calc R . . . .
C122 C 0.35665(11) 0.2812(4) 0.19691(7) 0.0363(6) Uani 1 1 d . . . . .
H12E H 0.3716 0.2306 0.1761 0.044 Uiso 1 1 calc R . . . .
H12F H 0.3172 0.2718 0.1891 0.044 Uiso 1 1 calc R . . . .
C123 C 0.37179(10) 0.4730(3) 0.20091(7) 0.0327(5) Uani 1 1 d . . . . .
H12G H 0.3546 0.5337 0.1769 0.039 Uiso 1 1 calc R . . . .
H12H H 0.3573 0.5236 0.2220 0.039 Uiso 1 1 calc R . . . .
C124 C 0.43201(10) 0.5059(3) 0.20914(7) 0.0322(5) Uani 1 1 d . . . . .
H12I H 0.4502 0.4204 0.2284 0.039 Uiso 1 1 calc R . . . .
H12J H 0.4447 0.4864 0.1852 0.039 Uiso 1 1 calc R . . . .
C125 C 0.44835(11) 0.6875(3) 0.22400(7) 0.0349(5) Uani 1 1 d . . . . .
H12K H 0.4279 0.7728 0.2057 0.042 Uiso 1 1 calc R . . . .
H12L H 0.4868 0.7041 0.2244 0.042 Uiso 1 1 calc R . . . .
C126 C 0.43938(10) 0.7265(3) 0.26420(7) 0.0325(5) Uani 1 1 d . . . . .
H12M H 0.4504 0.8476 0.2710 0.039 Uiso 1 1 calc R . . . .
H12N H 0.4006 0.7173 0.2635 0.039 Uiso 1 1 calc R . . . .
C127 C 0.46973(10) 0.6070(3) 0.29563(7) 0.0315(5) Uani 1 1 d . . . . .
H12O H 0.5086 0.6194 0.2972 0.038 Uiso 1 1 calc R . . . .
H12P H 0.4598 0.4855 0.2885 0.038 Uiso 1 1 calc R . . . .
C128 C 0.45862(10) 0.6441(4) 0.33519(7) 0.0369(6) Uani 1 1 d . . . . .
H12Q H 0.4194 0.6465 0.3329 0.044 Uiso 1 1 calc R . . . .
H12R H 0.4728 0.7604 0.3437 0.044 Uiso 1 1 calc R . . . .
C129 C 0.48342(10) 0.5109(4) 0.36582(7) 0.0364(6) Uani 1 1 d . . . . .
H12S H 0.4696 0.5312 0.3893 0.044 Uiso 1 1 calc R . . . .
H12T H 0.4723 0.3932 0.3562 0.044 Uiso 1 1 calc R . . . .
C130 C 0.54445(10) 0.5202(4) 0.37617(7) 0.0344(5) Uani 1 1 d . . . . .
H13A H 0.5555 0.6390 0.3850 0.041 Uiso 1 1 calc R . . . .
H13B H 0.5581 0.4972 0.3528 0.041 Uiso 1 1 calc R . . . .
B2 B 0.34905(10) 0.4212(3) 0.42122(8) 0.0267(5) Uani 1 1 d D . . . .
H2A H 0.3462(7) 0.4563(6) 0.4508(4) 0.040 Uiso 1 1 calc DGR . . . .
H2B H 0.3116(5) 0.4586(6) 0.4007(4) 0.040 Uiso 1 1 calc DGR . . . .
H2C H 0.3832(5) 0.4905(8) 0.4138(5) 0.040 Uiso 1 1 calc DGR . . . .
B3 B 0.56578(15) 0.1304(4) 0.39883(9) 0.0410(7) Uani 1 1 d D . . . .
H3A H 0.5772(8) 0.0482(10) 0.4245(3) 0.062 Uiso 1 1 calc DGR . . . .
H3B H 0.5912(7) 0.0995(9) 0.3786(5) 0.062 Uiso 1 1 calc DGR . . . .
H3C H 0.5236(5) 0.1065(8) 0.3849(6) 0.062 Uiso 1 1 calc DGR . . . .
C90 C 0.74624(16) 0.3776(6) 0.32056(10) 0.0763(12) Uani 1 1 d . . . . .
H90A H 0.7318 0.4792 0.3052 0.114 Uiso 1 1 calc GR . . . .
H90B H 0.7624 0.4138 0.3469 0.114 Uiso 1 1 calc GR . . . .
H90C H 0.7173 0.2950 0.3209 0.114 Uiso 1 1 calc GR . . . .
C91 C 0.78684(16) 0.2953(6) 0.30367(10) 0.0672(10) Uani 1 1 d D . . . .
H91A H 0.8075 0.2135 0.3228 0.081 Uiso 0.674(7) 1 calc R . P A 1
H91B H 0.8120 0.3859 0.2989 0.081 Uiso 0.674(7) 1 calc R . P A 1
H91C H 0.7914 0.1739 0.3129 0.081 Uiso 0.326(7) 1 calc R . P A 2
H91D H 0.8213 0.3558 0.3132 0.081 Uiso 0.326(7) 1 calc R . P A 2
C92A C 0.7658(2) 0.1958(7) 0.26572(13) 0.0566(13) Uani 0.674(7) 1 d D . P A 1
H92A H 0.7967 0.1459 0.2570 0.068 Uiso 0.674(7) 1 calc R . P A 1
H92B H 0.7432 0.0984 0.2708 0.068 Uiso 0.674(7) 1 calc R . P A 1
C92B C 0.7747(3) 0.2944(16) 0.2601(2) 0.0566(13) Uani 0.326(7) 1 d D . P A 2
H92C H 0.7727 0.4163 0.2513 0.068 Uiso 0.326(7) 1 calc R . P A 2
H92D H 0.8053 0.2399 0.2520 0.068 Uiso 0.326(7) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O107 1.6319(15) . ?
P2 C109 1.841(2) . ?
P2 C117 1.811(2) . ?
P2 B2 1.903(3) . ?
P3 O108 1.6212(16) . ?
P3 C113 1.844(2) . ?
P3 C130 1.817(3) . ?
P3 B3 1.898(3) . ?
O107 C102 1.379(3) . ?
O108 C106 1.379(3) . ?
N101 C102 1.322(3) . ?
N101 C106 1.328(3) . ?
C102 C103 1.387(3) . ?
C103 C104 1.384(3) . ?
C104 C105 1.380(4) . ?
C105 C106 1.387(3) . ?
C109 C110 1.533(3) . ?
C109 C111 1.537(3) . ?
C109 C112 1.531(3) . ?
C113 C114 1.535(4) . ?
C113 C115 1.536(3) . ?
C113 C116 1.521(4) . ?
C117 C118 1.536(3) . ?
C118 C119 1.521(3) . ?
C119 C120 1.526(3) . ?
C120 C121 1.524(3) . ?
C121 C122 1.532(3) . ?
C122 C123 1.528(4) . ?
C123 C124 1.526(3) . ?
C124 C125 1.523(4) . ?
C125 C126 1.532(3) . ?
C126 C127 1.523(3) . ?
C127 C128 1.527(3) . ?
C128 C129 1.530(3) . ?
C129 C130 1.526(3) . ?
C90 C91 1.459(5) . ?
C91 C92A 1.544(6) . ?
C91 C92B 1.514(9) . ?
C92A C92A 1.486(8) 7_655 ?
C92B C92B 1.477(12) 7_655 ?

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
O107 P2 C109 97.52(9) . . ?
O107 P2 C117 104.56(9) . . ?
O107 P2 B2 114.57(10) . . ?
C109 P2 B2 113.86(11) . . ?
C117 P2 C109 109.44(11) . . ?
C117 P2 B2 115.16(11) . . ?
O108 P3 C113 100.26(10) . . ?
O108 P3 C130 102.59(11) . . ?
O108 P3 B3 117.26(11) . . ?
C113 P3 B3 114.45(14) . . ?
C130 P3 C113 105.67(12) . . ?
C130 P3 B3 114.78(14) . . ?
C102 O107 P2 124.26(14) . . ?
C106 O108 P3 127.06(14) . . ?
C102 N101 C106 115.72(18) . . ?
O107 C102 C103 116.66(19) . . ?
N101 C102 O107 117.79(18) . . ?
N101 C102 C103 125.5(2) . . ?
C104 C103 C102 116.7(2) . . ?
C105 C104 C103 120.0(2) . . ?
C104 C105 C106 117.1(2) . . ?
O108 C106 C105 117.3(2) . . ?
N101 C106 O108 117.52(18) . . ?
N101 C106 C105 125.0(2) . . ?
C110 C109 P2 107.38(16) . . ?
C110 C109 C111 109.5(2) . . ?
C111 C109 P2 109.81(16) . . ?
C112 C109 P2 110.82(15) . . ?
C112 C109 C110 109.4(2) . . ?
C112 C109 C111 109.8(2) . . ?
C114 C113 P3 107.19(19) . . ?
C114 C113 C115 109.4(2) . . ?
C115 C113 P3 109.07(18) . . ?
C116 C113 P3 111.24(18) . . ?
C116 C113 C114 109.5(3) . . ?
C116 C113 C115 110.4(2) . . ?
C118 C117 P2 114.67(16) . . ?
C119 C118 C117 112.32(19) . . ?
C118 C119 C120 112.7(2) . . ?
C121 C120 C119 113.4(2) . . ?
C120 C121 C122 114.2(2) . . ?
C123 C122 C121 114.6(2) . . ?
C124 C123 C122 113.8(2) . . ?
C125 C124 C123 114.0(2) . . ?
C124 C125 C126 114.8(2) . . ?
C127 C126 C125 114.3(2) . . ?
C126 C127 C128 113.3(2) . . ?
C127 C128 C129 113.6(2) . . ?
C130 C129 C128 112.4(2) . . ?
C129 C130 P3 113.29(18) . . ?
C90 C91 C92A 115.9(4) . . ?
C90 C91 C92B 115.0(5) . . ?
C92A C92A C91 114.0(5) 7_655 . ?
C92B C92B C91 117.5(10) 7_655 . ?

_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 3.432
_oxdiff_exptl_absorpt_empirical_full_min 0.463
_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 0.6692(8) 10050 13801 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3308(8) 9983 13801 nmt 1.0003 0.0025 0.0003 0.0000 -1.0001 -0.0000 -0.6211
-0.0021 -1.0005

_twin_special_details            
;
Component 2 rotated by -179.9913° 
 around [0.96 0.00 -0.30] (reciprocal) or [1.00 0.00 -0.00] (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_0414abc18s
_database_code_depnum_ccdc_archive 'CCDC 1966921'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

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

_vrf_PLAT910_0414abc18s          
; 
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_PLAT971_0414abc18s          
; 
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Rh1             3.06 eA-3
RESPONSE: 
This is attributed to Fourier truncation errors. Refinement of data to 1.15 A
resolution leads to max/min residual density of 0.62/-0.44 eA-3. 
;

_vrf_PLAT301_0414abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        26% Note 
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C39 H57 N O2 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C71 H69 B F24 N O2 P2 Rh'
_chemical_formula_weight         1599.93
_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      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                   13.44737(10)
_cell_length_b                   13.57276(10)
_cell_length_c                   38.9533(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8285(7)
_cell_angle_gamma                90
_cell_volume                     7084.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3680
_cell_measurement_theta_min      3.3600
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -8 4 0.1043
-1 1 -24 0.0448
3 8 -1 0.1218
2 0 24 0.0504
-4 -6 15 0.0803
4 -4 18 0.0941
8 1 5 0.0886
6 5 -11 0.0699
-6 2 -15 0.0527
5 -7 3 0.1161
-3 -4 22 0.0782
-7 4 13 0.1050
-4 7 -7 0.1102
3 4 -22 0.0677
7 -5 -9 0.1078

_exptl_crystal_recrystallization_method 'Crystals grown from hexane at 278 K'
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.108
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
-2.3118 -8.4076 4.0379 0.6598 -0.0917 0.7458
-1.3367 1.0329 -24.3952 0.5844 -0.0946 -0.8059
2.5152 8.4339 -1.1578 -0.7424 0.1048 -0.6617
1.6856 0.1209 24.3074 -0.6879 0.1092 0.7175
-4.3654 -5.7678 15.3390 0.2057 -0.4118 0.8877
4.3403 -3.7907 17.9234 -0.2726 0.5080 0.8171
8.2912 1.0920 5.2161 -0.4612 0.8842 0.0739
6.3159 5.1144 -10.9416 -0.3207 0.6293 -0.7079
-6.1195 2.4208 -15.0882 0.3635 -0.6860 -0.6303
5.1633 -6.9671 2.7123 0.3623 0.7147 0.5983
-3.0122 -3.8981 21.5852 -0.1500 -0.3203 0.9354
-6.9276 3.7617 12.6138 -0.4431 -0.8911 0.0983
-4.2434 7.2233 -6.5861 -0.3093 -0.6055 -0.7333
3.1864 3.7242 -21.6719 0.1618 0.3437 -0.9251
6.8186 -4.8563 -9.0586 0.4450 0.8911 0.0893

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            70096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.072
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         6.344
_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    3.05    --  -41.82 125.00 -90.00   90
  2  ω   -116.00 -17.00   1.00    3.05    --  -41.82 -37.00 120.00   99
  3  ω   -118.00  -9.00   1.00    3.05    --  -41.82 -77.00-120.00  109
  4  ω     81.00 178.00   1.00   12.22    --  107.00  45.00-120.00   97
  5  ω     34.00 118.00   1.00   12.22    --  107.00-125.00 -60.00   84
  6  ω     94.00 178.00   1.00   12.22    --  107.00 125.00 150.00   84
  7  ω     94.00 178.00   1.00   12.22    --  107.00 125.00  90.00   84
  8  ω     81.00 178.00   1.00   12.22    --  107.00  45.00-150.00   97
  9  ω     34.00 118.00   1.00   12.22    --  107.00-125.00 120.00   84
 10  ω     35.00 136.00   1.00   12.22    --  107.00 -61.00 120.00  101
 11  ω     24.00 110.00   1.00   12.22    --  107.00 -94.00 -60.00   86
 12  ω     31.00 135.00   1.00   12.22    --  107.00 -30.00 -30.00  104
 13  ω     94.00 178.00   1.00   12.22    --  107.00 125.00-120.00   84
 14  ω     24.00 110.00   1.00   12.22    --  107.00 -94.00 150.00   86
 15  ω     24.00 110.00   1.00   12.22    --  107.00 -94.00  60.00   86
 16  ω   -118.00  -9.00   1.00    3.05    --  -41.82 -77.00  90.00  109
 17  ω    -70.00  31.00   1.00    3.05    --  -41.82  57.00-180.00  101
 18  ω   -116.00 -17.00   1.00    3.05    --  -41.82 -37.00 -30.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction: SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283707000
_diffrn_orient_matrix_UB_12      -0.0831220000
_diffrn_orient_matrix_UB_13      -0.0259198000
_diffrn_orient_matrix_UB_21      0.1114082000
_diffrn_orient_matrix_UB_22      -0.0212289000
_diffrn_orient_matrix_UB_23      -0.0031258000
_diffrn_orient_matrix_UB_31      -0.0001114000
_diffrn_orient_matrix_UB_32      -0.0743213000
_diffrn_orient_matrix_UB_33      0.0298962000
_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                12849
_reflns_number_total             13451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.984
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         13451
_refine_ls_number_restraints     639
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+30.5722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.1994
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C207-F1 \\sim C207-F2 \\sim C207-F3 \\sim C207-F1A \\sim C207-F2A \\sim
C207-F3A
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C203-F1 \\sim C203-F2 \\sim C203-F3 \\sim C203-F1A \\sim C203-F2A \\sim
C203-F3A
 with sigma of 0.01
 C215-F7 \\sim C215-F8 \\sim C215-F9 \\sim C215-F7A \\sim C215-F8A \\sim
C215-F9A
 with sigma of 0.01
 F7-F8 \\sim F8-F9 \\sim F9-F7 \\sim F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.01
 C211-F7 \\sim C211-F8 \\sim C211-F9 \\sim C211-F7A \\sim C211-F8A \\sim
C211-F9A
 with sigma of 0.01
 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
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
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 F22A \\sim F23 \\sim F23A \\sim F24 \\sim F24A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(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(F22A) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A) \\sim Ueq:
with sigma of 0.007 and sigma for terminal atoms of 0.014
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 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)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 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:
 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 0.82269(3) 0.01200(3) 0.37911(2) 0.03433(13) Uani 1 1 d . . . . .
P2 P 0.96906(10) -0.08067(10) 0.38436(3) 0.0381(3) Uani 1 1 d . . . . .
P3 P 0.65957(10) 0.04851(11) 0.37632(4) 0.0424(3) Uani 1 1 d . . . . .
O107 O 0.9352(3) -0.1649(3) 0.41308(10) 0.0458(9) Uani 1 1 d . . . . .
O108 O 0.6113(3) -0.0568(3) 0.39006(11) 0.0483(9) Uani 1 1 d . . . . .
N101 N 0.7707(3) -0.1187(3) 0.39966(12) 0.0380(9) Uani 1 1 d . . . . .
C4 C 0.8631(4) 0.0662(5) 0.42783(13) 0.0484(14) Uani 1 1 d . . . . .
C5 C 0.8546(5) 0.0185(5) 0.45829(16) 0.0576(16) Uani 1 1 d . . . . .
H5 H 0.8284 -0.0466 0.4582 0.069 Uiso 1 1 calc R . . . .
C6 C 0.8840(6) 0.0643(6) 0.48975(18) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.8839 0.0288 0.5108 0.085 Uiso 1 1 calc R . . . .
C7 C 0.9130(6) 0.1609(7) 0.4897(2) 0.079(2) Uani 1 1 d . . . . .
H7 H 0.9297 0.1937 0.5109 0.094 Uiso 1 1 calc R . . . .
C8 C 0.9182(5) 0.2117(6) 0.45876(19) 0.0628(17) Uani 1 1 d . . . . .
H8 H 0.9385 0.2787 0.4592 0.075 Uiso 1 1 calc R . . . .
C9 C 0.8944(4) 0.1661(5) 0.42777(16) 0.0498(14) Uani 1 1 d . . . . .
C10 C 0.8965(4) 0.2118(5) 0.39384(17) 0.0506(14) Uani 1 1 d . . . . .
C11 C 0.9267(6) 0.3075(5) 0.3878(2) 0.0687(19) Uani 1 1 d . . . . .
H11 H 0.9496 0.3484 0.4066 0.082 Uiso 1 1 calc R . . . .
C12 C 0.9235(6) 0.3442(5) 0.3542(2) 0.0681(19) Uani 1 1 d . . . . .
H12 H 0.9449 0.4095 0.3502 0.082 Uiso 1 1 calc R . . . .
C13 C 0.8895(6) 0.2853(6) 0.3272(2) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.8868 0.3102 0.3044 0.088 Uiso 1 1 calc R . . . .
C14 C 0.8588(5) 0.1892(4) 0.33312(17) 0.0514(14) Uani 1 1 d . . . . .
H14 H 0.8338 0.1502 0.3141 0.062 Uiso 1 1 calc R . . . .
C15 C 0.8634(4) 0.1497(4) 0.36513(14) 0.0398(11) Uani 1 1 d . . . . .
C102 C 0.8369(4) -0.1827(4) 0.41536(14) 0.0436(12) Uani 1 1 d . . . . .
C103 C 0.8054(5) -0.2612(5) 0.43370(17) 0.0575(16) Uani 1 1 d . . . . .
H103 H 0.8516 -0.3069 0.4444 0.069 Uiso 1 1 calc R . . . .
C104 C 0.7047(6) -0.2715(5) 0.43607(19) 0.0647(19) Uani 1 1 d . . . . .
H104 H 0.6814 -0.3262 0.4483 0.078 Uiso 1 1 calc R . . . .
C105 C 0.6371(5) -0.2064(5) 0.42149(18) 0.0586(17) Uani 1 1 d . . . . .
H105 H 0.5675 -0.2144 0.4233 0.070 Uiso 1 1 calc R . . . .
C106 C 0.6741(4) -0.1278(4) 0.40388(15) 0.0447(12) Uani 1 1 d . . . . .
C109 C 0.9977(4) -0.1659(4) 0.34915(15) 0.0455(13) Uani 1 1 d . . . . .
C110 C 0.9041(5) -0.2284(5) 0.33963(17) 0.0560(15) Uani 1 1 d . . . . .
H11A H 0.8474 -0.1850 0.3332 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.8894 -0.2687 0.3595 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.9159 -0.2715 0.3202 0.084 Uiso 1 1 calc GR . . . .
C111 C 1.0204(6) -0.1056(5) 0.31737(16) 0.0614(17) Uani 1 1 d . . . . .
H11D H 1.0821 -0.0680 0.3225 0.092 Uiso 1 1 calc GR . . . .
H11E H 0.9652 -0.0601 0.3113 0.092 Uiso 1 1 calc GR . . . .
H11F H 1.0285 -0.1502 0.2980 0.092 Uiso 1 1 calc GR . . . .
C112 C 1.0843(5) -0.2338(5) 0.36048(18) 0.0571(16) Uani 1 1 d . . . . .
H11G H 1.0685 -0.2707 0.3810 0.086 Uiso 1 1 calc GR . . . .
H11H H 1.1447 -0.1945 0.3659 0.086 Uiso 1 1 calc GR . . . .
H11I H 1.0954 -0.2799 0.3418 0.086 Uiso 1 1 calc GR . . . .
C113 C 0.5867(4) 0.1425(4) 0.39671(17) 0.0494(13) Uani 1 1 d . . . . .
C114 C 0.6126(6) 0.1381(6) 0.43603(18) 0.069(2) Uani 1 1 d . . . . .
H11J H 0.6845 0.1477 0.4412 0.104 Uiso 1 1 calc GR . . . .
H11K H 0.5933 0.0737 0.4447 0.104 Uiso 1 1 calc GR . . . .
H11L H 0.5763 0.1901 0.4472 0.104 Uiso 1 1 calc GR . . . .
C115 C 0.6185(5) 0.2427(4) 0.38199(19) 0.0566(16) Uani 1 1 d . . . . .
H11M H 0.6032 0.2433 0.3569 0.085 Uiso 1 1 calc GR . . . .
H11N H 0.6903 0.2522 0.3874 0.085 Uiso 1 1 calc GR . . . .
H11O H 0.5820 0.2961 0.3923 0.085 Uiso 1 1 calc GR . . . .
C116 C 0.4773(5) 0.1271(5) 0.3880(2) 0.0603(17) Uani 1 1 d . . . . .
H11P H 0.4570 0.0646 0.3979 0.090 Uiso 1 1 calc GR . . . .
H11Q H 0.4632 0.1252 0.3629 0.090 Uiso 1 1 calc GR . . . .
H11R H 0.4400 0.1813 0.3975 0.090 Uiso 1 1 calc GR . . . .
C117 C 1.0863(4) -0.0384(5) 0.40611(16) 0.0503(14) Uani 1 1 d . . . . .
H11S H 1.0711 0.0058 0.4252 0.060 Uiso 1 1 calc R . . . .
H11T H 1.1224 -0.0962 0.4164 0.060 Uiso 1 1 calc R . . . .
C118 C 1.1566(4) 0.0168(5) 0.3832(2) 0.0568(16) Uani 1 1 d . . . . .
H11U H 1.2197 0.0316 0.3972 0.068 Uiso 1 1 calc R . . . .
H11V H 1.1728 -0.0277 0.3643 0.068 Uiso 1 1 calc R . . . .
C119 C 1.1150(5) 0.1125(5) 0.36750(19) 0.0601(16) Uani 1 1 d . . . . .
H11W H 1.1042 0.1591 0.3864 0.072 Uiso 1 1 calc R . . . .
H11X H 1.0491 0.0987 0.3551 0.072 Uiso 1 1 calc R . . . .
C120 C 1.1817(5) 0.1630(6) 0.3423(2) 0.076(2) Uani 1 1 d . . . . .
H12A H 1.1639 0.2338 0.3408 0.092 Uiso 1 1 calc R . . . .
H12B H 1.2520 0.1585 0.3520 0.092 Uiso 1 1 calc R . . . .
C121 C 1.1739(5) 0.1200(6) 0.3058(2) 0.074(2) Uani 1 1 d . . . . .
H12C H 1.2314 0.1438 0.2938 0.089 Uiso 1 1 calc R . . . .
H12D H 1.1793 0.0474 0.3075 0.089 Uiso 1 1 calc R . . . .
C122 C 1.0799(6) 0.1449(6) 0.2842(2) 0.074(2) Uani 1 1 d . . . . .
H12E H 1.0812 0.2158 0.2782 0.089 Uiso 1 1 calc R . . . .
H12F H 1.0224 0.1341 0.2980 0.089 Uiso 1 1 calc R . . . .
C123 C 1.0644(7) 0.0853(7) 0.2513(2) 0.083(2) Uani 1 1 d . . . . .
H12G H 1.1271 0.0862 0.2397 0.100 Uiso 1 1 calc R . . . .
H12H H 1.0512 0.0161 0.2575 0.100 Uiso 1 1 calc R . . . .
C124 C 0.9815(8) 0.1196(8) 0.2263(2) 0.094(3) Uani 1 1 d . . . . .
H12I H 0.9761 0.0722 0.2069 0.112 Uiso 1 1 calc R . . . .
H12J H 1.0021 0.1835 0.2168 0.112 Uiso 1 1 calc R . . . .
C125 C 0.8760(7) 0.1334(8) 0.2382(2) 0.088(3) Uani 1 1 d . . . . .
H12K H 0.8312 0.1583 0.2187 0.106 Uiso 1 1 calc R . . . .
H12L H 0.8788 0.1839 0.2566 0.106 Uiso 1 1 calc R . . . .
C126 C 0.8311(7) 0.0368(7) 0.25206(18) 0.080(2) Uani 1 1 d . . . . .
H12M H 0.8668 0.0196 0.2745 0.096 Uiso 1 1 calc R . . . .
H12N H 0.8408 -0.0177 0.2358 0.096 Uiso 1 1 calc R . . . .
C127 C 0.7167(7) 0.0487(9) 0.2566(2) 0.091(3) Uani 1 1 d . . . . .
H12O H 0.7061 0.1101 0.2695 0.109 Uiso 1 1 calc R . . . .
H12P H 0.6798 0.0548 0.2336 0.109 Uiso 1 1 calc R . . . .
C128 C 0.6756(7) -0.0366(8) 0.27533(19) 0.084(3) Uani 1 1 d . . . . .
H12Q H 0.7038 -0.0981 0.2665 0.101 Uiso 1 1 calc R . . . .
H12R H 0.6025 -0.0388 0.2696 0.101 Uiso 1 1 calc R . . . .
C129 C 0.6967(4) -0.0351(4) 0.31638(14) 0.0458(13) Uani 1 1 d . . . . .
H12S H 0.6843 -0.1009 0.3261 0.055 Uiso 1 1 calc R . . . .
H12T H 0.7669 -0.0166 0.3230 0.055 Uiso 1 1 calc R . . . .
C130 C 0.6228(5) 0.0442(5) 0.33050(16) 0.0528(14) Uani 1 1 d . . . . .
H13A H 0.5525 0.0231 0.3260 0.063 Uiso 1 1 calc R . . . .
H13B H 0.6313 0.1093 0.3197 0.063 Uiso 1 1 calc R . . . .
F1 F 0.5957(8) 0.3658(9) 0.4909(2) 0.080(3) Uani 0.61(2) 1 d D U P A 1
F1A F 0.7015(16) 0.5058(8) 0.4951(3) 0.090(5) Uani 0.39(2) 1 d D U P A 2
F2 F 0.7455(6) 0.3983(11) 0.48142(19) 0.086(3) Uani 0.61(2) 1 d D U P A 1
F2A F 0.5818(7) 0.4050(14) 0.4966(3) 0.065(4) Uani 0.39(2) 1 d D U P A 2
F3 F 0.6520(10) 0.5098(5) 0.49934(15) 0.071(3) Uani 0.61(2) 1 d D U P A 1
F3A F 0.7190(12) 0.3586(11) 0.4788(3) 0.074(4) Uani 0.39(2) 1 d D U P A 2
F4 F 0.8204(2) 0.5489(3) 0.37363(11) 0.0662(10) Uani 1 1 d . U . . .
F5 F 0.7054(3) 0.6384(4) 0.34891(12) 0.0854(14) Uani 1 1 d . U . . .
F6 F 0.7211(3) 0.4878(4) 0.33386(11) 0.0895(16) Uani 1 1 d . U . . .
F7 F 0.4397(4) 0.8314(5) 0.47296(12) 0.079(2) Uani 0.789(8) 1 d D U P B 1
F7A F 0.2878(12) 0.9162(13) 0.4525(4) 0.080(5) Uani 0.211(8) 1 d D U P B 2
F8 F 0.2862(5) 0.8204(5) 0.47024(14) 0.083(2) Uani 0.789(8) 1 d D U P B 1
F8A F 0.4424(11) 0.9062(14) 0.4579(4) 0.081(5) Uani 0.211(8) 1 d D U P B 2
F9 F 0.3508(6) 0.9455(3) 0.44990(13) 0.090(2) Uani 0.789(8) 1 d D U P B 1
F9A F 0.3564(18) 0.7969(9) 0.4789(2) 0.085(5) Uani 0.211(8) 1 d D U P B 2
F10 F 0.3511(10) 0.9514(4) 0.3264(3) 0.057(3) Uani 0.58(3) 1 d D U P C 1
F10A F 0.4442(13) 0.8289(11) 0.3060(4) 0.077(4) Uani 0.42(3) 1 d D U P C 2
F11 F 0.3189(10) 0.8174(9) 0.29821(17) 0.072(3) Uani 0.58(3) 1 d D U P C 1
F11A F 0.3819(13) 0.9543(4) 0.3296(3) 0.048(3) Uani 0.42(3) 1 d D U P C 2
F12 F 0.4688(5) 0.8540(7) 0.3155(2) 0.051(2) Uani 0.58(3) 1 d D U P C 1
F12A F 0.2863(10) 0.8475(12) 0.3042(3) 0.069(4) Uani 0.42(3) 1 d D U P C 2
F13 F 0.3422(6) 0.2310(7) 0.4780(4) 0.073(3) Uani 0.53(2) 1 d D U P D 1
F13A F 0.1721(6) 0.1854(7) 0.4668(5) 0.084(4) Uani 0.47(2) 1 d D U P D 2
F14 F 0.2531(14) 0.1663(5) 0.4369(2) 0.085(3) Uani 0.53(2) 1 d D U P D 1
F14A F 0.3131(13) 0.2356(7) 0.4886(3) 0.081(4) Uani 0.47(2) 1 d D U P D 2
F15 F 0.1896(8) 0.2067(8) 0.4828(3) 0.076(3) Uani 0.53(2) 1 d D U P D 1
F15A F 0.2979(11) 0.1778(6) 0.4384(2) 0.062(3) Uani 0.47(2) 1 d D U P D 2
F16 F 0.0582(3) 0.6112(3) 0.46913(13) 0.0796(13) Uani 1 1 d . U . . .
F17 F -0.0044(3) 0.5759(4) 0.41895(12) 0.0847(14) Uani 1 1 d . U . . .
F18 F -0.0308(3) 0.4842(3) 0.46061(13) 0.0766(12) Uani 1 1 d . U . . .
F19 F 0.4292(4) 0.2089(3) 0.30298(10) 0.0731(12) Uani 1 1 d . U . . .
F20 F 0.5092(3) 0.3252(4) 0.28205(14) 0.0942(16) Uani 1 1 d . U . . .
F21 F 0.3828(3) 0.2642(3) 0.25358(9) 0.0740(12) Uani 1 1 d . U . . .
F22 F 0.1138(5) 0.5119(7) 0.24900(13) 0.065(2) Uani 0.681(17) 1 d D U P E 1
F22A F 0.0455(8) 0.5285(15) 0.3034(3) 0.070(4) Uani 0.319(17) 1 d D U P E 2
F23 F 0.0377(5) 0.4268(6) 0.2835(3) 0.086(3) Uani 0.681(17) 1 d D U P E 1
F23A F 0.1146(9) 0.5578(13) 0.2580(4) 0.082(5) Uani 0.319(17) 1 d D U P E 2
F24 F 0.0725(6) 0.5757(7) 0.2943(2) 0.084(3) Uani 0.681(17) 1 d D U P E 1
F24A F 0.0593(9) 0.4168(8) 0.2671(5) 0.071(4) Uani 0.319(17) 1 d D U P E 2
C201 C 0.4816(4) 0.5021(3) 0.39957(12) 0.0300(9) Uani 1 1 d . . . . .
C202 C 0.5178(4) 0.4714(3) 0.43266(12) 0.0309(9) Uani 1 1 d . . . . .
H202 H 0.4717 0.4569 0.4492 0.037 Uiso 1 1 calc R . . . .
C203 C 0.6194(3) 0.4616(3) 0.44189(12) 0.0360(11) Uani 1 1 d D . . . .
C204 C 0.6895(4) 0.4819(4) 0.41893(14) 0.0396(11) Uani 1 1 d . . . . .
H204 H 0.7588 0.4729 0.4251 0.048 Uiso 1 1 calc R . . . .
C205 C 0.6552(4) 0.5159(4) 0.38642(14) 0.0398(11) Uani 1 1 d . . . . .
C206 C 0.5540(4) 0.5247(4) 0.37704(12) 0.0353(10) Uani 1 1 d . . . . .
H206 H 0.5330 0.5468 0.3545 0.042 Uiso 1 1 calc R . . . .
C207 C 0.6541(3) 0.4328(3) 0.47807(14) 0.0502(14) Uani 1 1 d D . . . .
C208 C 0.7261(5) 0.5459(6) 0.36091(17) 0.0586(16) Uani 1 1 d . . . . .
C209 C 0.3573(3) 0.6432(3) 0.38656(11) 0.0270(9) Uani 1 1 d . . . . .
C210 C 0.3573(3) 0.6968(3) 0.41743(11) 0.0293(9) Uani 1 1 d . . . . .
H210 H 0.3554 0.6618 0.4385 0.035 Uiso 1 1 calc R . . . .
C211 C 0.3600(3) 0.7984(3) 0.41826(12) 0.0341(10) Uani 1 1 d D . . . .
C212 C 0.3653(3) 0.8526(4) 0.38801(13) 0.0345(10) Uani 1 1 d . . . . .
H212 H 0.3683 0.9225 0.3885 0.041 Uiso 1 1 calc R . . . .
C213 C 0.3662(3) 0.8020(3) 0.35741(12) 0.0336(10) Uani 1 1 d D . . . .
C214 C 0.3616(3) 0.6994(4) 0.35666(11) 0.0303(9) Uani 1 1 d . . . . .
H214 H 0.3615 0.6667 0.3351 0.036 Uiso 1 1 calc R . . . .
C215 C 0.3604(4) 0.8513(3) 0.45225(14) 0.0483(13) Uani 1 1 d D . . . .
C216 C 0.3729(3) 0.8568(3) 0.32470(13) 0.0473(13) Uani 1 1 d D . . . .
C217 C 0.2858(3) 0.4741(3) 0.41279(11) 0.0293(9) Uani 1 1 d . . . . .
C218 C 0.2982(4) 0.3787(4) 0.42552(12) 0.0335(10) Uani 1 1 d . . . . .
H218 H 0.3548 0.3418 0.4200 0.040 Uiso 1 1 calc R . . . .
C219 C 0.2303(4) 0.3354(4) 0.44613(12) 0.0391(11) Uani 1 1 d D . . . .
C220 C 0.1466(4) 0.3861(4) 0.45418(13) 0.0405(11) Uani 1 1 d . . . . .
H220 H 0.1008 0.3573 0.4685 0.049 Uiso 1 1 calc R . . . .
C221 C 0.1308(4) 0.4792(4) 0.44096(13) 0.0376(11) Uani 1 1 d . . . . .
C222 C 0.1999(3) 0.5230(4) 0.42078(12) 0.0317(10) Uani 1 1 d . . . . .
H222 H 0.1877 0.5879 0.4123 0.038 Uiso 1 1 calc R . . . .
C223 C 0.2527(3) 0.2350(4) 0.46031(12) 0.0541(15) Uani 1 1 d D . . . .
C224 C 0.0397(4) 0.5378(5) 0.44777(16) 0.0479(13) Uani 1 1 d . . . . .
C225 C 0.3307(3) 0.4744(3) 0.34914(11) 0.0282(9) Uani 1 1 d . . . . .
C226 C 0.3857(3) 0.4048(4) 0.33289(11) 0.0315(10) Uani 1 1 d . . . . .
H226 H 0.4480 0.3840 0.3438 0.038 Uiso 1 1 calc R . . . .
C227 C 0.3527(4) 0.3643(4) 0.30111(12) 0.0363(10) Uani 1 1 d . . . . .
C228 C 0.2621(4) 0.3930(4) 0.28414(12) 0.0364(11) Uani 1 1 d . . . . .
H228 H 0.2395 0.3659 0.2624 0.044 Uiso 1 1 calc R . . . .
C229 C 0.2058(4) 0.4626(3) 0.30003(11) 0.0338(10) Uani 1 1 d D . . . .
C230 C 0.2389(4) 0.5025(4) 0.33176(12) 0.0318(10) Uani 1 1 d . . . . .
H230 H 0.1988 0.5500 0.3420 0.038 Uiso 1 1 calc R . . . .
C231 C 0.4174(4) 0.2907(4) 0.28505(14) 0.0470(13) Uani 1 1 d . . . . .
C232 C 0.1077(4) 0.4929(3) 0.28225(11) 0.0448(13) Uani 1 1 d D . . . .
B200 B 0.3632(4) 0.5225(4) 0.38717(13) 0.0283(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 2.3303(13) . ?
Rh1 P3 2.2425(14) . ?
Rh1 N101 2.091(4) . ?
Rh1 C4 2.065(5) . ?
Rh1 C15 2.034(5) . ?
P2 O107 1.688(4) . ?
P2 C109 1.859(6) . ?
P2 C117 1.819(6) . ?
P3 O108 1.675(4) . ?
P3 C113 1.830(6) . ?
P3 C130 1.813(6) . ?
O107 C102 1.355(7) . ?
O108 C106 1.362(7) . ?
N101 C102 1.353(7) . ?
N101 C106 1.329(7) . ?
C4 C5 1.365(9) . ?
C4 C9 1.420(9) . ?
C5 C6 1.401(9) . ?
C6 C7 1.368(12) . ?
C7 C8 1.396(11) . ?
C8 C9 1.370(9) . ?
C9 C10 1.463(9) . ?
C10 C11 1.387(9) . ?
C10 C15 1.441(8) . ?
C11 C12 1.395(11) . ?
C12 C13 1.369(11) . ?
C13 C14 1.393(9) . ?
C14 C15 1.354(8) . ?
C102 C103 1.369(8) . ?
C103 C104 1.372(10) . ?
C104 C105 1.358(10) . ?
C105 C106 1.383(8) . ?
C109 C110 1.538(8) . ?
C109 C111 1.536(8) . ?
C109 C112 1.521(8) . ?
C113 C114 1.543(9) . ?
C113 C115 1.550(9) . ?
C113 C116 1.496(8) . ?
C117 C118 1.546(9) . ?
C118 C119 1.522(10) . ?
C119 C120 1.544(10) . ?
C120 C121 1.533(12) . ?
C121 C122 1.497(11) . ?
C122 C123 1.515(12) . ?
C123 C124 1.493(13) . ?
C124 C125 1.541(12) . ?
C125 C126 1.558(13) . ?
C126 C127 1.572(12) . ?
C127 C128 1.499(14) . ?
C128 C129 1.600(9) . ?
C129 C130 1.593(8) . ?
F1 C207 1.327(6) . ?
F1A C207 1.325(6) . ?
F2 C207 1.311(6) . ?
F2A C207 1.315(7) . ?
F3 C207 1.335(6) . ?
F3A C207 1.331(6) . ?
F4 C208 1.322(7) . ?
F5 C208 1.361(9) . ?
F6 C208 1.313(8) . ?
F7 C215 1.311(5) . ?
F7A C215 1.315(7) . ?
F8 C215 1.334(6) . ?
F8A C215 1.334(7) . ?
F9 C215 1.286(5) . ?
F9A C215 1.278(7) . ?
F10 C216 1.320(6) . ?
F10A C216 1.309(6) . ?
F11 C216 1.324(6) . ?
F11A C216 1.342(6) . ?
F12 C216 1.368(6) . ?
F12A C216 1.361(6) . ?
F13 C223 1.335(6) . ?
F13A C223 1.318(6) . ?
F14 C223 1.305(6) . ?
F14A C223 1.312(6) . ?
F15 C223 1.327(6) . ?
F15A C223 1.337(6) . ?
F16 C224 1.307(7) . ?
F17 C224 1.329(7) . ?
F18 C224 1.326(7) . ?
F19 C231 1.315(7) . ?
F20 C231 1.334(7) . ?
F21 C231 1.324(6) . ?
F22 C232 1.330(6) . ?
F22A C232 1.316(7) . ?
F23 C232 1.305(6) . ?
F23A C232 1.300(6) . ?
F24 C232 1.322(6) . ?
F24A C232 1.331(7) . ?
C201 C202 1.402(6) . ?
C201 C206 1.399(7) . ?
C201 B200 1.647(7) . ?
C202 C203 1.390(7) . ?
C203 C204 1.381(7) . ?
C203 C207 1.499(7) . ?
C204 C205 1.390(7) . ?
C205 C206 1.384(7) . ?
C205 C208 1.491(8) . ?
C209 C210 1.406(6) . ?
C209 C214 1.398(6) . ?
C209 B200 1.640(7) . ?
C210 C211 1.379(7) . ?
C211 C212 1.397(7) . ?
C211 C215 1.506(7) . ?
C212 C213 1.376(7) . ?
C213 C214 1.394(7) . ?
C213 C216 1.485(7) . ?
C217 C218 1.392(7) . ?
C217 C222 1.390(7) . ?
C217 B200 1.639(7) . ?
C218 C219 1.395(7) . ?
C219 C220 1.378(7) . ?
C219 C223 1.492(8) . ?
C220 C221 1.374(8) . ?
C221 C222 1.399(7) . ?
C221 C224 1.503(8) . ?
C225 C226 1.385(7) . ?
C225 C230 1.410(6) . ?
C225 B200 1.644(6) . ?
C226 C227 1.392(7) . ?
C227 C228 1.392(7) . ?
C227 C231 1.496(7) . ?
C228 C229 1.388(7) . ?
C229 C230 1.388(6) . ?
C229 C232 1.495(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 159.89(5) . . ?
N101 Rh1 P2 79.38(12) . . ?
N101 Rh1 P3 81.29(12) . . ?
C4 Rh1 P2 87.50(18) . . ?
C4 Rh1 P3 98.44(17) . . ?
C4 Rh1 N101 91.2(2) . . ?
C15 Rh1 P2 105.96(15) . . ?
C15 Rh1 P3 93.91(15) . . ?
C15 Rh1 N101 171.16(18) . . ?
C15 Rh1 C4 82.1(2) . . ?
O107 P2 Rh1 98.66(13) . . ?
O107 P2 C109 98.8(2) . . ?
O107 P2 C117 100.2(3) . . ?
C109 P2 Rh1 119.8(2) . . ?
C117 P2 Rh1 124.3(2) . . ?
C117 P2 C109 108.3(3) . . ?
O108 P3 Rh1 101.50(14) . . ?
O108 P3 C113 102.7(2) . . ?
O108 P3 C130 101.9(3) . . ?
C113 P3 Rh1 133.7(2) . . ?
C130 P3 Rh1 103.0(2) . . ?
C130 P3 C113 109.8(3) . . ?
C102 O107 P2 118.9(3) . . ?
C106 O108 P3 119.1(3) . . ?
C102 N101 Rh1 119.3(4) . . ?
C106 N101 Rh1 119.3(4) . . ?
C106 N101 C102 119.8(5) . . ?
C5 C4 Rh1 126.5(5) . . ?
C5 C4 C9 120.1(5) . . ?
C9 C4 Rh1 113.2(4) . . ?
C4 C5 C6 120.8(7) . . ?
C7 C6 C5 118.9(7) . . ?
C6 C7 C8 120.7(7) . . ?
C9 C8 C7 120.8(7) . . ?
C4 C9 C10 115.8(5) . . ?
C8 C9 C4 118.5(6) . . ?
C8 C9 C10 125.7(6) . . ?
C11 C10 C9 125.4(6) . . ?
C11 C10 C15 119.4(6) . . ?
C15 C10 C9 115.1(5) . . ?
C10 C11 C12 120.5(7) . . ?
C13 C12 C11 119.6(6) . . ?
C12 C13 C14 120.2(7) . . ?
C15 C14 C13 122.1(7) . . ?
C10 C15 Rh1 113.7(4) . . ?
C14 C15 Rh1 128.2(4) . . ?
C14 C15 C10 118.0(5) . . ?
O107 C102 C103 121.3(5) . . ?
N101 C102 O107 117.6(5) . . ?
N101 C102 C103 121.0(5) . . ?
C102 C103 C104 117.7(6) . . ?
C105 C104 C103 122.4(6) . . ?
C104 C105 C106 116.9(6) . . ?
O108 C106 C105 120.3(5) . . ?
N101 C106 O108 117.7(5) . . ?
N101 C106 C105 122.0(5) . . ?
C110 C109 P2 107.7(4) . . ?
C111 C109 P2 109.3(4) . . ?
C111 C109 C110 108.3(5) . . ?
C112 C109 P2 111.3(4) . . ?
C112 C109 C110 109.0(5) . . ?
C112 C109 C111 111.0(5) . . ?
C114 C113 P3 108.6(4) . . ?
C114 C113 C115 110.8(6) . . ?
C115 C113 P3 106.1(4) . . ?
C116 C113 P3 110.8(4) . . ?
C116 C113 C114 110.8(6) . . ?
C116 C113 C115 109.6(5) . . ?
C118 C117 P2 115.6(4) . . ?
C119 C118 C117 115.0(5) . . ?
C118 C119 C120 114.9(6) . . ?
C121 C120 C119 115.0(6) . . ?
C122 C121 C120 115.1(7) . . ?
C121 C122 C123 113.8(7) . . ?
C124 C123 C122 115.4(8) . . ?
C123 C124 C125 119.7(6) . . ?
C124 C125 C126 113.3(8) . . ?
C125 C126 C127 111.4(8) . . ?
C128 C127 C126 112.4(8) . . ?
C127 C128 C129 115.8(7) . . ?
C130 C129 C128 106.8(6) . . ?
C129 C130 P3 103.6(4) . . ?
C202 C201 B200 124.9(4) . . ?
C206 C201 C202 115.8(4) . . ?
C206 C201 B200 119.1(4) . . ?
C203 C202 C201 121.6(5) . . ?
C202 C203 C207 119.4(4) . . ?
C204 C203 C202 121.6(5) . . ?
C204 C203 C207 119.0(4) . . ?
C203 C204 C205 117.6(5) . . ?
C204 C205 C208 121.1(5) . . ?
C206 C205 C204 120.8(5) . . ?
C206 C205 C208 118.1(5) . . ?
C205 C206 C201 122.5(5) . . ?
F1 C207 F3 105.0(5) . . ?
F1 C207 C203 112.6(5) . . ?
F1A C207 F3A 105.6(6) . . ?
F1A C207 C203 111.9(5) . . ?
F2 C207 F1 107.3(5) . . ?
F2 C207 F3 106.6(5) . . ?
F2 C207 C203 113.7(5) . . ?
F2A C207 F1A 106.7(6) . . ?
F2A C207 F3A 106.5(6) . . ?
F2A C207 C203 113.9(5) . . ?
F3 C207 C203 111.0(4) . . ?
F3A C207 C203 111.7(5) . . ?
F4 C208 F5 105.2(5) . . ?
F4 C208 C205 113.9(5) . . ?
F5 C208 C205 110.9(6) . . ?
F6 C208 F4 107.6(6) . . ?
F6 C208 F5 106.5(6) . . ?
F6 C208 C205 112.3(6) . . ?
C210 C209 B200 120.5(4) . . ?
C214 C209 C210 115.7(4) . . ?
C214 C209 B200 123.5(4) . . ?
C211 C210 C209 122.4(4) . . ?
C210 C211 C212 120.7(4) . . ?
C210 C211 C215 119.7(4) . . ?
C212 C211 C215 119.6(4) . . ?
C213 C212 C211 118.2(4) . . ?
C212 C213 C214 120.9(4) . . ?
C212 C213 C216 119.9(4) . . ?
C214 C213 C216 119.2(4) . . ?
C213 C214 C209 122.2(4) . . ?
F7 C215 F8 102.5(5) . . ?
F7 C215 C211 112.6(4) . . ?
F7A C215 F8A 103.2(6) . . ?
F7A C215 C211 112.3(6) . . ?
F8 C215 C211 111.4(4) . . ?
F8A C215 C211 110.7(6) . . ?
F9 C215 F7 108.7(5) . . ?
F9 C215 F8 106.0(5) . . ?
F9 C215 C211 114.7(4) . . ?
F9A C215 F7A 107.4(7) . . ?
F9A C215 F8A 106.2(7) . . ?
F9A C215 C211 116.1(6) . . ?
F10 C216 F11 108.9(5) . . ?
F10 C216 F12 105.0(5) . . ?
F10 C216 C213 114.5(5) . . ?
F10A C216 F11A 107.7(6) . . ?
F10A C216 F12A 106.2(6) . . ?
F10A C216 C213 115.7(5) . . ?
F11 C216 F12 104.6(5) . . ?
F11 C216 C213 113.4(5) . . ?
F11A C216 F12A 103.7(5) . . ?
F11A C216 C213 112.5(5) . . ?
F12 C216 C213 109.8(4) . . ?
F12A C216 C213 110.2(5) . . ?
C218 C217 B200 121.7(4) . . ?
C222 C217 C218 116.2(4) . . ?
C222 C217 B200 121.8(4) . . ?
C217 C218 C219 122.1(5) . . ?
C218 C219 C223 118.4(4) . . ?
C220 C219 C218 120.5(5) . . ?
C220 C219 C223 121.0(4) . . ?
C221 C220 C219 118.5(5) . . ?
C220 C221 C222 120.9(5) . . ?
C220 C221 C224 121.5(5) . . ?
C222 C221 C224 117.6(5) . . ?
C217 C222 C221 121.7(5) . . ?
F13 C223 C219 111.9(5) . . ?
F13A C223 F15A 104.5(6) . . ?
F13A C223 C219 113.1(5) . . ?
F14 C223 F13 106.0(6) . . ?
F14 C223 F15 107.2(5) . . ?
F14 C223 C219 114.0(5) . . ?
F14A C223 F13A 107.7(6) . . ?
F14A C223 F15A 104.9(6) . . ?
F14A C223 C219 113.3(5) . . ?
F15 C223 F13 104.3(5) . . ?
F15 C223 C219 112.9(5) . . ?
F15A C223 C219 112.5(5) . . ?
F16 C224 F17 106.8(6) . . ?
F16 C224 F18 106.4(5) . . ?
F16 C224 C221 113.6(5) . . ?
F17 C224 C221 111.7(5) . . ?
F18 C224 F17 104.5(5) . . ?
F18 C224 C221 113.3(5) . . ?
C226 C225 C230 116.4(4) . . ?
C226 C225 B200 124.8(4) . . ?
C230 C225 B200 118.8(4) . . ?
C225 C226 C227 122.2(4) . . ?
C226 C227 C228 120.8(5) . . ?
C226 C227 C231 118.8(5) . . ?
C228 C227 C231 120.3(5) . . ?
C229 C228 C227 117.8(4) . . ?
C228 C229 C230 121.1(4) . . ?
C228 C229 C232 118.3(4) . . ?
C230 C229 C232 120.6(4) . . ?
C229 C230 C225 121.6(4) . . ?
F19 C231 F20 105.8(5) . . ?
F19 C231 F21 106.2(5) . . ?
F19 C231 C227 113.0(5) . . ?
F20 C231 C227 112.1(5) . . ?
F21 C231 F20 105.7(5) . . ?
F21 C231 C227 113.4(5) . . ?
F22 C232 C229 112.4(4) . . ?
F22A C232 F24A 104.4(6) . . ?
F22A C232 C229 113.2(5) . . ?
F23 C232 F22 105.9(5) . . ?
F23 C232 F24 106.8(5) . . ?
F23 C232 C229 113.9(4) . . ?
F23A C232 F22A 107.1(6) . . ?
F23A C232 F24A 105.4(6) . . ?
F23A C232 C229 114.2(6) . . ?
F24 C232 F22 103.6(5) . . ?
F24 C232 C229 113.5(4) . . ?
F24A C232 C229 111.8(5) . . ?
C209 B200 C201 102.6(4) . . ?
C209 B200 C225 112.0(4) . . ?
C217 B200 C201 113.7(4) . . ?
C217 B200 C209 112.1(4) . . ?
C217 B200 C225 104.8(4) . . ?
C225 B200 C201 112.0(4) . . ?

_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 1.300
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_0526abc19s
_database_code_depnum_ccdc_archive 'CCDC 1966922'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

#====================================================================
# [Rh(PONOP-14)(CO)][BArF4].0.5(CH2Cl2) (Z\^a\/E? = 2)
#--------------------------------------------------------------------
# Collected and solved by Adrian Chaplin
#--------------------------------------------------------------------  
# Start Validation Reply Form 

_vrf_PLAT910_0526abc19s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         41 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_0526abc19s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        21% Note
PROBLEM: Main Residue  Disorder ..............(Resd  2  )        21% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;

_vrf_PLAT302_0526abc19s          
; 
PROBLEM: Anion/Solvent/Minor-Residue Disorder (Resd  3  )        31% Note  
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-10-02
_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         
'C28 H49 N O3 P2 Rh, 0.5(C H2 Cl2), C32 H12 B F24'
_chemical_formula_sum            'C60.50 H62 B Cl F24 N O3 P2 Rh'
_chemical_formula_weight         1518.22
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   26.48866(18)
_cell_length_b                   18.27115(17)
_cell_length_c                   27.8172(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5082(6)
_cell_angle_gamma                90
_cell_volume                     13437.70(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      2.8450
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             6152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 1 13 0.1265
-6 10 6 0.0371
9 -10 -3 0.0632
14 2 9 0.1095
16 4 2 0.1049
10 6 -12 0.1572
0 4 -17 0.1370
-14 -2 -8 0.0706
-15 -5 5 0.0977
-3 -4 17 0.1943
3 -10 -9 0.0493

_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2/HMDSO at 243 K'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.096
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
10.9407 0.8224 13.1446 0.0106 0.0536 0.9985
-6.3335 10.4582 5.7238 0.3501 0.9367 -0.0013
8.5685 -10.1663 -2.8874 -0.3439 -0.9148 0.2118
13.9496 1.8972 9.2399 0.2562 -0.0865 0.9627
15.9413 4.0947 1.6110 0.6397 -0.2320 0.7328
10.2729 5.5341 -12.4096 0.9335 -0.3496 -0.0799
0.0459 3.6994 -17.1224 0.6657 -0.2555 -0.7011
-14.4609 -2.2645 -8.1956 -0.3192 0.1103 -0.9412
-15.0955 -5.1777 4.5135 -0.8398 0.3096 -0.4460
-2.5936 -4.3233 16.7233 -0.7624 0.2905 0.5782
2.9681 -10.1650 -8.9523 -0.3393 -0.9008 -0.2708

_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            212821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.076
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         6.377
_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   -116.00 -17.00   1.00    6.00    --  -41.82 -37.00 -30.00   99
  2  ω    -92.00  -2.00   1.00    6.00    --  -41.82 125.00   0.00   90
  3  ω   -114.00 -14.00   1.00    6.00    --  -41.82 -57.00 -60.00  100
  4  ω    -33.00  66.00   1.00    6.00    --   41.82 -37.00 120.00   99
  5  ω     78.00 178.00   1.00   24.00    --  107.00  61.00 -30.00  100
  6  ω     24.00 110.00   1.00   24.00    --  107.00 -94.00-150.00   86
  7  ω     81.00 178.00   1.00   24.00    --  107.00  45.00 -60.00   97
  8  ω     34.00 118.00   1.00   24.00    --  107.00-125.00-150.00   84
  9  ω     34.00 118.00   1.00   24.00    --  107.00-125.00 -30.00   84
 10  ω     34.00 128.00   1.00   24.00    --  107.00-138.00  10.00   94
 11  ω     94.00 178.00   1.00   24.00    --  107.00 125.00-150.00   84
 12  ω     74.00 178.00   1.00   24.00    --  107.00  77.00  30.00  104
 13  ω     24.00 110.00   1.00   24.00    --  107.00 -94.00 150.00   86
 14  ω     81.00 178.00   1.00   24.00    --  107.00  45.00-120.00   97
 15  ω     35.00 136.00   1.00   24.00    --  107.00 -61.00 150.00  101
 16  ω   -114.00 -14.00   1.00    6.00    --  -41.82 -57.00-150.00  100
 17  ω    -74.00  34.00   1.00    6.00    --  -41.82  77.00 -30.00  108
 18  ω   -118.00  -9.00   1.00    6.00    --  -41.82 -77.00 150.00  109
 19  ω   -118.00  -9.00   1.00    6.00    --  -41.82 -77.00  90.00  109
 20  ω     74.00 178.00   1.00   24.00    --  107.00  77.00  60.00  104
 21  ω     74.00 178.00   1.00   24.00    --  107.00  77.00-180.00  104
 22  ω     78.00 178.00   1.00   24.00    --  107.00  61.00  90.00  100
 23  ω     74.00 178.00   1.00   24.00    --  107.00  77.00-120.00  104
 24  ω     78.00 178.00   1.00   24.00    --  107.00  61.00 150.00  100
 25  ω     78.00 178.00   1.00   24.00    --  107.00  61.00 120.00  100
 26  ω     74.00 178.00   1.00   24.00    --  107.00  77.00   0.00  104
 27  ω     24.00 110.00   1.00   24.00    --  107.00 -94.00   0.00   86
;
_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      0.0264232000
_diffrn_orient_matrix_UB_12      0.0632406000
_diffrn_orient_matrix_UB_13      -0.0251452000
_diffrn_orient_matrix_UB_21      -0.0315866000
_diffrn_orient_matrix_UB_22      0.0557267000
_diffrn_orient_matrix_UB_23      0.0268792000
_diffrn_orient_matrix_UB_31      0.0412284000
_diffrn_orient_matrix_UB_32      0.0021199000
_diffrn_orient_matrix_UB_33      0.0415148000
_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                20825
_reflns_number_total             25488
_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         1.888
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1953
_refine_ls_number_reflns         25488
_refine_ls_number_restraints     2627
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²+32.9513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2087
_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
 C408-F4 \\sim C408-F5 \\sim C408-F6 \\sim C408-F4A \\sim C408-F5A \\sim
C408-F6A
 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
 C405-F4 \\sim C405-F5 \\sim C405-F6 \\sim C405-F4A \\sim C405-F5A \\sim
C405-F6A
 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
 C507-F25 \\sim C507-F26 \\sim C507-F27 \\sim C507-F25A \\sim C507-F26A \\sim
C507-F27A
 with sigma of 0.01
 F25-F26 \\sim F26-F27 \\sim F27-F25 \\sim F25A-F26A \\sim F26A-F27A \\sim
F27A-F25A
 with sigma of 0.01
 C503-F25 \\sim C503-F26 \\sim C503-F27 \\sim C503-F25A \\sim C503-F26A \\sim
C503-F27A
 with sigma of 0.01
 C516-F34 \\sim C516-F35 \\sim C516-F36 \\sim C516-F34A \\sim C516-F35A \\sim
C516-F36A
 with sigma of 0.01
 F34-F35 \\sim F35-F36 \\sim F36-F34 \\sim F34A-F35A \\sim F35A-F36A \\sim
F36A-F34A
 with sigma of 0.01
 C513-F34 \\sim C513-F35 \\sim C513-F36 \\sim C513-F34A \\sim C513-F35A \\sim
C513-F36A
 with sigma of 0.01
 C523-F37 \\sim C523-F38 \\sim C523-F39 \\sim C523-F37A \\sim C523-F38A \\sim
C523-F39A
 with sigma of 0.01
 F37-F38 \\sim F38-F39 \\sim F39-F37 \\sim F37A-F38A \\sim F38A-F39A \\sim
F39A-F37A
 with sigma of 0.01
 C519-F37 \\sim C519-F38 \\sim C519-F39 \\sim C519-F37A \\sim C519-F38A \\sim
C519-F39A
 with sigma of 0.01
 C531-F43 \\sim C531-F44 \\sim C531-F45 \\sim C531-F43A \\sim C531-F44A \\sim
C531-F45A
 with sigma of 0.01
 F43-F44 \\sim F44-F45 \\sim F45-F43 \\sim F43A-F44A \\sim F44A-F45A \\sim
F45A-F43A
 with sigma of 0.01
 C527-F43 \\sim C527-F44 \\sim C527-F45 \\sim C527-F43A \\sim C527-F44A \\sim
C527-F45A
 with sigma of 0.01
 Cl91-C90 \\sim Cl92-C90
 with sigma of 0.01
 C230-C229 \\sim C229-C228 \\sim C228-C227 \\sim C227-C226 \\sim C226-C225
\\sim C225-C224 \\sim C224-
 C223 \\sim C223-C222 \\sim C222-C221 \\sim C221-C220 \\sim C220-C219 \\sim
C219-C218 \\sim C218-C217 ~
 C130-C129 \\sim C129-C328 \\sim C128-C129 \\sim C328-C327 \\sim C128-C127
\\sim C127-C126 \\sim C327-
 C326 \\sim C126-C125 \\sim C326-C325 \\sim C325-C324 \\sim C125-C124 \\sim
C324-C323 \\sim C124-C123 ~
 C123-C122 \\sim C323-C322 \\sim C322-C321 \\sim C122-C121 \\sim C121-C120
\\sim C321-C320 \\sim C320-
 C319 \\sim C120-C119 \\sim C319-C318 \\sim C119-C118 \\sim C318-C117 \\sim
C118-C117
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C230 \\sim C229 \\sim C228 \\sim C227 \\sim C226 \\sim C225 \\sim C224 \\sim
C223 \\sim C222 \\sim C221 \\sim C220 \\sim C219 \\sim C218 \\sim C217 \\sim
C130 \\sim C129 \\sim C328 \\sim C327 \\sim C128 \\sim C127 \\sim C126 \\sim
C326 \\sim C325 \\sim C125 \\sim C124 \\sim C324 \\sim C123 \\sim C323 \\sim
C122 \\sim C322 \\sim C121 \\sim C321 \\sim C120 \\sim C320 \\sim C119 \\sim
C319 \\sim C318 \\sim C118 \\sim C117 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim
F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim F7 \\sim F8 \\sim F9 \\sim F10
\\sim 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 F22A \\sim F23 \\sim F23A \\sim F24 \\sim
F24A \\sim F25 \\sim F25A \\sim F26 \\sim F26A \\sim F27 \\sim F27A \\sim F28
\\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F34A \\sim
F35 \\sim F35A \\sim F36 \\sim F36A \\sim F37 \\sim F37A \\sim F38 \\sim F38A
\\sim F39 \\sim F39A \\sim F40 \\sim F41 \\sim F42 \\sim F43 \\sim F43A \\sim
F44 \\sim F44A \\sim F45 \\sim F45A \\sim F46 \\sim F47 \\sim F48 \\sim C423
\\sim C531 \\sim C516 \\sim C507 \\sim C523 \\sim C90 \\sim Cl92 \\sim Cl91:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C230) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C224) \\sim Ueq, Uanis(C223) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C221) \\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C328) \\sim Ueq, Uanis(C327) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C326) \\sim Ueq, Uanis(C325) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C324) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C323) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C321) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C320) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C319) \\sim Ueq,
Uanis(C318) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(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(F22A) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F24A)
\\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F25A) \\sim Ueq, Uanis(F26) \\sim Ueq,
Uanis(F26A) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F27A) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31) \\sim Ueq,
Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F34A)
\\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F36) \\sim Ueq,
Uanis(F36A) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F37A) \\sim Ueq, Uanis(F38)
\\sim Ueq, Uanis(F38A) \\sim Ueq, Uanis(F39) \\sim Ueq, Uanis(F39A) \\sim Ueq,
Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F43)
\\sim Ueq, Uanis(F43A) \\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F44A) \\sim Ueq,
Uanis(F45) \\sim Ueq, Uanis(F45A) \\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F47)
\\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C531) \\sim Ueq,
Uanis(C516) \\sim Ueq, Uanis(C507) \\sim Ueq, Uanis(C523) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(Cl92) \\sim Ueq, Uanis(Cl91) \\sim Ueq: with sigma of 0.007
and sigma for terminal atoms of 0.014
Uanis(C328) = Uanis(C128)
Uanis(C127) = Uanis(C327)
Uanis(C126) = Uanis(C326)
Uanis(C325) = Uanis(C125)
Uanis(C324) = Uanis(C124)
Uanis(C123) = Uanis(C323)
Uanis(C322) = Uanis(C122)
Uanis(C321) = Uanis(C121)
Uanis(C120) = Uanis(C320)
Uanis(C119) = Uanis(C319)
Uanis(C318) = Uanis(C118)
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(4)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(4)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(5)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(5)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=1-FVAR(6)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(6)
 Sof(F43A)=Sof(F44A)=Sof(F45A)=1-FVAR(7)
 Sof(F43)=Sof(F44)=Sof(F45)=FVAR(7)
 Sof(H11U)=Sof(H11V)=Sof(C318)=Sof(H31A)=Sof(H31B)=Sof(C320)=Sof(H32A)=
 Sof(H32B)=Sof(C321)=Sof(H32C)=Sof(H32D)=Sof(C322)=Sof(H32E)=Sof(H32F)=
 Sof(C323)=Sof(H32G)=Sof(H32H)=Sof(C324)=Sof(H32I)=Sof(H32J)=Sof(C325)=
 Sof(H32K)=Sof(H32L)=Sof(C326)=Sof(H32M)=Sof(H32N)=Sof(C327)=Sof(H32O)=
 Sof(H32P)=Sof(C328)=Sof(H32Q)=Sof(H32R)=Sof(H12C)=Sof(H12D)=Sof(C319)=
 Sof(H31C)=Sof(H31D)=1-FVAR(8)
 Sof(H11S)=Sof(H11T)=Sof(C119)=Sof(H11W)=Sof(H11X)=Sof(H12A)=Sof(H12B)=
 Sof(C123)=Sof(H12E)=Sof(H12F)=Sof(C121)=Sof(H12G)=Sof(H12H)=Sof(C128)=
 Sof(H12I)=Sof(H12J)=Sof(C124)=Sof(H12K)=Sof(H12L)=Sof(C118)=Sof(H11Y)=Sof(H)=
 Sof(C120)=Sof(H12M)=Sof(H12N)=Sof(C122)=Sof(H12O)=Sof(H12P)=Sof(C127)=
 Sof(H12Q)=Sof(H12R)=Sof(C126)=Sof(H12S)=Sof(H12T)=Sof(C125)=Sof(H12U)=
 Sof(H12V)=FVAR(8)
 Fixed Sof: F34(0.5) F34A(0.5) F35(0.5) F35A(0.5) F36(0.5) F36A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C117(H11U,H11V), C117(H11S,H11T), C318(H31A,H31B), C119(H11W,H11X), C320(H32A,
 H32B), C321(H32C,H32D), C322(H32E,H32F), C323(H32G,H32H), C324(H32I,H32J),
 C325(H32K,H32L), C326(H32M,H32N), C327(H32O,H32P), C328(H32Q,H32R), C129(H12C,
 H12D), C129(H12A,H12B), C130(H13A,H13B), 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), C90(H90A,H90B), C123(H12E,
 H12F), C121(H12G,H12H), C128(H12I,H12J), C124(H12K,H12L), C118(H11Y,H),
 C120(H12M,H12N), C319(H31C,H31D), C122(H12O,H12P), C127(H12Q,H12R), C126(H12S,
 H12T), C125(H12U,H12V)
5.b 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),
 C502(H502), C504(H504), C506(H506), C510(H510), C512(H512), C514(H514),
 C518(H518), C520(H520), C522(H522), C526(H526), C528(H528), C530(H530)
5.c 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), 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 0.38801(2) 0.78702(2) 0.59492(2) 0.03681(10) Uani 1 1 d . . . . .
P2 P 0.36373(4) 0.66667(6) 0.59509(4) 0.0389(2) Uani 1 1 d . . . . .
P3 P 0.43203(4) 0.88928(6) 0.57972(4) 0.0426(3) Uani 1 1 d . . . . .
O5 O 0.3183(2) 0.8590(3) 0.6606(2) 0.0895(17) Uani 1 1 d . . . . .
O107 O 0.38768(13) 0.63820(18) 0.54389(12) 0.0466(7) Uani 1 1 d . . . . .
O108 O 0.47318(12) 0.85750(17) 0.54142(13) 0.0466(8) Uani 1 1 d . . . . .
N101 N 0.43143(13) 0.7469(2) 0.54235(13) 0.0373(7) Uani 1 1 d . . . . .
C4 C 0.3457(2) 0.8292(3) 0.6372(2) 0.0557(13) Uani 1 1 d . . . . .
C102 C 0.42449(17) 0.6786(3) 0.52511(17) 0.0413(9) Uani 1 1 d . . . . .
C103 C 0.4532(2) 0.6495(3) 0.48999(19) 0.0527(12) Uani 1 1 d . . . . .
H103 H 0.4477 0.6013 0.4781 0.063 Uiso 1 1 calc R . . . .
C104 C 0.4904(2) 0.6942(3) 0.47280(19) 0.0527(12) Uani 1 1 d . . . . .
H104 H 0.5113 0.6756 0.4491 0.063 Uiso 1 1 calc R . . . .
C105 C 0.49783(18) 0.7642(3) 0.48912(18) 0.0485(11) Uani 1 1 d . . . . .
H105 H 0.5230 0.7947 0.4768 0.058 Uiso 1 1 calc R . . . .
C106 C 0.46742(17) 0.7889(2) 0.52406(17) 0.0394(9) Uani 1 1 d . . . . .
C109 C 0.39925(19) 0.6064(3) 0.63819(19) 0.0474(11) Uani 1 1 d . . . . .
C110 C 0.4552(2) 0.6222(3) 0.6338(3) 0.0663(16) Uani 1 1 d . . . . .
H11A H 0.4647 0.6091 0.6014 0.099 Uiso 1 1 calc GR . . . .
H11B H 0.4753 0.5932 0.6577 0.099 Uiso 1 1 calc GR . . . .
H11C H 0.4617 0.6744 0.6395 0.099 Uiso 1 1 calc GR . . . .
C111 C 0.3859(3) 0.6228(4) 0.6896(2) 0.0690(16) Uani 1 1 d . . . . .
H11D H 0.3910 0.6750 0.6963 0.104 Uiso 1 1 calc GR . . . .
H11E H 0.4076 0.5939 0.7121 0.104 Uiso 1 1 calc GR . . . .
H11F H 0.3504 0.6102 0.6933 0.104 Uiso 1 1 calc GR . . . .
C112 C 0.3886(2) 0.5254(3) 0.6267(2) 0.0608(14) Uani 1 1 d . . . . .
H11G H 0.3528 0.5148 0.6304 0.091 Uiso 1 1 calc GR . . . .
H11H H 0.4095 0.4946 0.6489 0.091 Uiso 1 1 calc GR . . . .
H11I H 0.3969 0.5150 0.5935 0.091 Uiso 1 1 calc GR . . . .
C113 C 0.4010(2) 0.9637(3) 0.5445(2) 0.0545(12) Uani 1 1 d . . . . .
C114 C 0.3764(3) 0.9279(5) 0.4987(3) 0.087(2) Uani 1 1 d . . . . .
H11J H 0.4028 0.9089 0.4790 0.131 Uiso 1 1 calc GR . . . .
H11K H 0.3562 0.9644 0.4803 0.131 Uiso 1 1 calc GR . . . .
H11L H 0.3545 0.8876 0.5078 0.131 Uiso 1 1 calc GR . . . .
C115 C 0.3603(3) 0.9967(3) 0.5738(3) 0.0721(18) Uani 1 1 d . . . . .
H11M H 0.3348 0.9594 0.5796 0.108 Uiso 1 1 calc GR . . . .
H11N H 0.3443 1.0378 0.5561 0.108 Uiso 1 1 calc GR . . . .
H11O H 0.3756 1.0141 0.6047 0.108 Uiso 1 1 calc GR . . . .
C116 C 0.4391(3) 1.0221(4) 0.5320(4) 0.097(3) Uani 1 1 d . . . . .
H11P H 0.4578 1.0386 0.5615 0.145 Uiso 1 1 calc GR . . . .
H11Q H 0.4212 1.0637 0.5166 0.145 Uiso 1 1 calc GR . . . .
H11R H 0.4628 1.0015 0.5099 0.145 Uiso 1 1 calc GR . . . .
C117 C 0.29952(18) 0.6332(3) 0.58403(19) 0.0535(11) Uani 1 1 d D U . . .
H11U H 0.2902 0.6371 0.5491 0.064 Uiso 0.412(6) 1 calc R . P A 2
H11V H 0.2988 0.5807 0.5927 0.064 Uiso 0.412(6) 1 calc R . P A 2
H11S H 0.2818 0.6666 0.5606 0.064 Uiso 0.588(6) 1 calc R . P A 1
H11T H 0.3014 0.5848 0.5683 0.064 Uiso 0.588(6) 1 calc R . P A 1
C318 C 0.2602(4) 0.6725(8) 0.6110(4) 0.0623(16) Uani 0.412(6) 1 d D U P A 2
H31A H 0.2278 0.6457 0.6056 0.075 Uiso 0.412(6) 1 calc R . P A 2
H31B H 0.2553 0.7217 0.5966 0.075 Uiso 0.412(6) 1 calc R . P A 2
C119 C 0.2581(5) 0.6961(6) 0.6514(4) 0.0740(17) Uani 0.588(6) 1 d D U P A 1
H11W H 0.2912 0.7100 0.6671 0.089 Uiso 0.588(6) 1 calc R . P A 1
H11X H 0.2510 0.7321 0.6253 0.089 Uiso 0.588(6) 1 calc R . P A 1
C320 C 0.2386(7) 0.6709(10) 0.7064(6) 0.0814(18) Uani 0.412(6) 1 d D U P A 2
H32A H 0.2498 0.6252 0.7229 0.098 Uiso 0.412(6) 1 calc R . P A 2
H32B H 0.2033 0.6633 0.6937 0.098 Uiso 0.412(6) 1 calc R . P A 2
C321 C 0.2387(7) 0.7305(11) 0.7433(7) 0.0877(19) Uani 0.412(6) 1 d D U P A 2
H32C H 0.2119 0.7660 0.7330 0.105 Uiso 0.412(6) 1 calc R . P A 2
H32D H 0.2291 0.7087 0.7740 0.105 Uiso 0.412(6) 1 calc R . P A 2
C322 C 0.2863(6) 0.7717(12) 0.7531(6) 0.0903(19) Uani 0.412(6) 1 d D U P A 2
H32E H 0.2790 0.8232 0.7613 0.108 Uiso 0.412(6) 1 calc R . P A 2
H32F H 0.3069 0.7711 0.7246 0.108 Uiso 0.412(6) 1 calc R . P A 2
C323 C 0.3136(7) 0.7338(11) 0.7947(7) 0.0885(19) Uani 0.412(6) 1 d D U P A 2
H32G H 0.3294 0.6876 0.7847 0.106 Uiso 0.412(6) 1 calc R . P A 2
H32H H 0.2909 0.7238 0.8210 0.106 Uiso 0.412(6) 1 calc R . P A 2
C324 C 0.3526(7) 0.7906(14) 0.8092(8) 0.0863(19) Uani 0.412(6) 1 d D U P A 2
H32I H 0.3690 0.7750 0.8404 0.104 Uiso 0.412(6) 1 calc R . P A 2
H32J H 0.3342 0.8365 0.8153 0.104 Uiso 0.412(6) 1 calc R . P A 2
C325 C 0.3945(6) 0.8099(13) 0.7768(8) 0.087(2) Uani 0.412(6) 1 d D U P A 2
H32K H 0.3897 0.7759 0.7492 0.104 Uiso 0.412(6) 1 calc R . P A 2
H32L H 0.3852 0.8590 0.7639 0.104 Uiso 0.412(6) 1 calc R . P A 2
C326 C 0.4507(6) 0.8133(13) 0.7873(8) 0.087(2) Uani 0.412(6) 1 d D U P A 2
H32M H 0.4608 0.7702 0.8072 0.105 Uiso 0.412(6) 1 calc R . P A 2
H32N H 0.4583 0.8574 0.8071 0.105 Uiso 0.412(6) 1 calc R . P A 2
C327 C 0.4837(9) 0.8153(12) 0.7452(7) 0.0828(19) Uani 0.412(6) 1 d D U P A 2
H32O H 0.5174 0.8339 0.7569 0.099 Uiso 0.412(6) 1 calc R . P A 2
H32P H 0.4884 0.7644 0.7342 0.099 Uiso 0.412(6) 1 calc R . P A 2
C328 C 0.4659(7) 0.8601(11) 0.7024(6) 0.083(2) Uani 0.412(6) 1 d D U P A 2
H32Q H 0.4540 0.9072 0.7151 0.099 Uiso 0.412(6) 1 calc R . P A 2
H32R H 0.4357 0.8349 0.6877 0.099 Uiso 0.412(6) 1 calc R . P A 2
C129 C 0.4990(3) 0.8786(4) 0.6618(2) 0.0800(17) Uani 1 1 d D U . . .
H12C H 0.5306 0.9008 0.6757 0.096 Uiso 0.412(6) 1 calc R . P A 2
H12D H 0.5082 0.8324 0.6459 0.096 Uiso 0.412(6) 1 calc R . P A 2
H12A H 0.5344 0.8923 0.6709 0.096 Uiso 0.588(6) 1 calc R . P A 1
H12B H 0.4983 0.8274 0.6500 0.096 Uiso 0.588(6) 1 calc R . P A 1
C130 C 0.4764(2) 0.9295(3) 0.6239(2) 0.0682(15) Uani 1 1 d D U . . .
H13A H 0.5043 0.9516 0.6067 0.082 Uiso 1 1 calc R . . . .
H13B H 0.4590 0.9696 0.6402 0.082 Uiso 1 1 calc R . . . .
Rh11 Rh 0.91615(2) 0.70627(3) 0.62001(2) 0.05139(12) Uani 1 1 d . . . . .
P12 P 0.85430(6) 0.66559(11) 0.56546(6) 0.0698(4) Uani 1 1 d . . . . .
P13 P 0.98446(6) 0.76593(11) 0.65209(6) 0.0681(4) Uani 1 1 d . . . . .
O15 O 0.88344(19) 0.6491(4) 0.71390(18) 0.104(2) Uani 1 1 d . . . . .
O207 O 0.88530(18) 0.6710(4) 0.51449(16) 0.0892(16) Uani 1 1 d . . . . .
O208 O 1.01202(18) 0.7931(3) 0.60299(19) 0.0845(14) Uani 1 1 d . . . . .
N201 N 0.94825(18) 0.7325(3) 0.55770(16) 0.0621(12) Uani 1 1 d . . . . .
C14 C 0.8940(2) 0.6727(5) 0.6777(2) 0.0734(19) Uani 1 1 d . . . . .
C202 C 0.9285(3) 0.7109(5) 0.5144(2) 0.076(2) Uani 1 1 d . . . . .
C203 C 0.9505(3) 0.7263(6) 0.4723(2) 0.097(3) Uani 1 1 d . . . . .
H203 H 0.9356 0.7107 0.4421 0.117 Uiso 1 1 calc R . . . .
C204 C 0.9950(3) 0.7651(6) 0.4754(3) 0.100(3) Uani 1 1 d . . . . .
H204 H 1.0113 0.7756 0.4467 0.120 Uiso 1 1 calc R . . . .
C205 C 1.0168(3) 0.7893(5) 0.5188(3) 0.086(2) Uani 1 1 d . . . . .
H205 H 1.0472 0.8170 0.5203 0.103 Uiso 1 1 calc R . . . .
C206 C 0.9931(2) 0.7717(4) 0.5597(2) 0.0709(17) Uani 1 1 d . . . . .
C209 C 0.8025(3) 0.7307(5) 0.5513(2) 0.085(2) Uani 1 1 d . . . . .
C210 C 0.8272(3) 0.8049(5) 0.5420(3) 0.096(3) Uani 1 1 d . . . . .
H21A H 0.8490 0.8189 0.5703 0.144 Uiso 1 1 calc GR . . . .
H21B H 0.8009 0.8420 0.5360 0.144 Uiso 1 1 calc GR . . . .
H21C H 0.8476 0.8011 0.5139 0.144 Uiso 1 1 calc GR . . . .
C211 C 0.7703(3) 0.7396(6) 0.5952(3) 0.102(3) Uani 1 1 d . . . . .
H21D H 0.7556 0.6923 0.6032 0.152 Uiso 1 1 calc GR . . . .
H21E H 0.7431 0.7749 0.5875 0.152 Uiso 1 1 calc GR . . . .
H21F H 0.7917 0.7574 0.6227 0.152 Uiso 1 1 calc GR . . . .
C212 C 0.7699(3) 0.7096(6) 0.5067(3) 0.108(3) Uani 1 1 d . . . . .
H21G H 0.7910 0.7067 0.4790 0.163 Uiso 1 1 calc GR . . . .
H21H H 0.7436 0.7466 0.5004 0.163 Uiso 1 1 calc GR . . . .
H21I H 0.7542 0.6619 0.5118 0.163 Uiso 1 1 calc GR . . . .
C213 C 1.0366(2) 0.7163(5) 0.6843(3) 0.082(2) Uani 1 1 d . . . . .
C214 C 1.0483(3) 0.6519(6) 0.6536(3) 0.108(3) Uani 1 1 d . . . . .
H21J H 1.0185 0.6201 0.6498 0.162 Uiso 1 1 calc GR . . . .
H21K H 1.0766 0.6244 0.6689 0.162 Uiso 1 1 calc GR . . . .
H21L H 1.0574 0.6691 0.6219 0.162 Uiso 1 1 calc GR . . . .
C215 C 1.0179(3) 0.6938(8) 0.7328(3) 0.133(5) Uani 1 1 d . . . . .
H21M H 1.0091 0.7377 0.7508 0.199 Uiso 1 1 calc GR . . . .
H21N H 1.0446 0.6668 0.7511 0.199 Uiso 1 1 calc GR . . . .
H21O H 0.9879 0.6626 0.7277 0.199 Uiso 1 1 calc GR . . . .
C216 C 1.0829(3) 0.7630(7) 0.6923(4) 0.132(4) Uani 1 1 d . . . . .
H21P H 1.0922 0.7835 0.6615 0.198 Uiso 1 1 calc GR . . . .
H21Q H 1.1109 0.7331 0.7062 0.198 Uiso 1 1 calc GR . . . .
H21R H 1.0760 0.8029 0.7146 0.198 Uiso 1 1 calc GR . . . .
C217 C 0.8311(3) 0.5722(5) 0.5571(3) 0.103(2) Uani 1 1 d D U . . .
H21S H 0.8209 0.5659 0.5225 0.124 Uiso 1 1 calc R . . . .
H21T H 0.8599 0.5386 0.5645 0.124 Uiso 1 1 calc R . . . .
C218 C 0.7877(3) 0.5471(6) 0.5856(3) 0.112(2) Uani 1 1 d D U . . .
H21U H 0.7827 0.4940 0.5801 0.134 Uiso 1 1 calc R . . . .
H21V H 0.7566 0.5723 0.5729 0.134 Uiso 1 1 calc R . . . .
C219 C 0.7939(3) 0.5605(6) 0.6391(3) 0.109(2) Uani 1 1 d D U . . .
H21W H 0.8060 0.6113 0.6443 0.131 Uiso 1 1 calc R . . . .
H21X H 0.8208 0.5275 0.6527 0.131 Uiso 1 1 calc R . . . .
C220 C 0.7476(4) 0.5498(6) 0.6676(3) 0.119(3) Uani 1 1 d D U . . .
H22A H 0.7181 0.5720 0.6495 0.143 Uiso 1 1 calc R . . . .
H22B H 0.7410 0.4967 0.6703 0.143 Uiso 1 1 calc R . . . .
C221 C 0.7516(4) 0.5822(5) 0.7176(3) 0.116(3) Uani 1 1 d D U . . .
H22C H 0.7232 0.5638 0.7357 0.139 Uiso 1 1 calc R . . . .
H22D H 0.7834 0.5648 0.7345 0.139 Uiso 1 1 calc R . . . .
C222 C 0.7511(4) 0.6645(5) 0.7186(3) 0.106(2) Uani 1 1 d D U . . .
H22E H 0.7781 0.6821 0.6985 0.127 Uiso 1 1 calc R . . . .
H22F H 0.7185 0.6810 0.7030 0.127 Uiso 1 1 calc R . . . .
C223 C 0.7578(4) 0.7021(5) 0.7667(3) 0.105(2) Uani 1 1 d D U . . .
H22G H 0.7276 0.6918 0.7849 0.126 Uiso 1 1 calc R . . . .
H22H H 0.7873 0.6800 0.7849 0.126 Uiso 1 1 calc R . . . .
C224 C 0.7653(3) 0.7836(5) 0.7654(4) 0.108(2) Uani 1 1 d D U . . .
H22I H 0.7381 0.8056 0.7441 0.130 Uiso 1 1 calc R . . . .
H22J H 0.7621 0.8035 0.7982 0.130 Uiso 1 1 calc R . . . .
C225 C 0.8156(3) 0.8064(5) 0.7481(4) 0.103(2) Uani 1 1 d D U . . .
H22K H 0.8426 0.7876 0.7710 0.123 Uiso 1 1 calc R . . . .
H22L H 0.8199 0.7827 0.7166 0.123 Uiso 1 1 calc R . . . .
C226 C 0.8230(4) 0.8873(5) 0.7425(4) 0.116(3) Uani 1 1 d D U . . .
H22M H 0.8195 0.9112 0.7741 0.139 Uiso 1 1 calc R . . . .
H22N H 0.7960 0.9066 0.7199 0.139 Uiso 1 1 calc R . . . .
C227 C 0.8735(4) 0.9078(7) 0.7243(3) 0.126(3) Uani 1 1 d D U . . .
H22O H 0.8774 0.9615 0.7271 0.151 Uiso 1 1 calc R . . . .
H22P H 0.9003 0.8853 0.7459 0.151 Uiso 1 1 calc R . . . .
C228 C 0.8826(3) 0.8862(6) 0.6737(3) 0.113(3) Uani 1 1 d D U . . .
H22Q H 0.8585 0.9128 0.6514 0.136 Uiso 1 1 calc R . . . .
H22R H 0.8758 0.8332 0.6697 0.136 Uiso 1 1 calc R . . . .
C229 C 0.9359(3) 0.9021(6) 0.6604(4) 0.113(3) Uani 1 1 d D U . . .
H22S H 0.9439 0.9533 0.6697 0.136 Uiso 1 1 calc R . . . .
H22T H 0.9364 0.8994 0.6249 0.136 Uiso 1 1 calc R . . . .
C230 C 0.9783(3) 0.8542(5) 0.6815(4) 0.105(2) Uani 1 1 d D U . . .
H23A H 0.9729 0.8457 0.7160 0.126 Uiso 1 1 calc R . . . .
H23B H 1.0107 0.8811 0.6799 0.126 Uiso 1 1 calc R . . . .
Cl91 Cl 0.76401(18) 0.1620(3) 0.47813(15) 0.1821(16) Uani 1 1 d D U . . .
Cl92 Cl 0.8471(2) 0.1603(4) 0.4168(2) 0.242(3) Uani 1 1 d D U . . .
C90 C 0.7937(5) 0.1162(10) 0.4330(6) 0.186(5) Uani 1 1 d D U . . .
H90A H 0.8029 0.0663 0.4442 0.224 Uiso 1 1 calc R . . . .
H90B H 0.7699 0.1115 0.4043 0.224 Uiso 1 1 calc R . . . .
F1 F 0.81463(12) 0.6184(2) 0.40716(14) 0.0757(10) Uani 1 1 d . U . . .
F2 F 0.77201(13) 0.5276(2) 0.43073(13) 0.0722(9) Uani 1 1 d . U . . .
F3 F 0.81382(14) 0.5202(3) 0.36637(14) 0.0831(12) Uani 1 1 d . U . . .
F4 F 0.61956(17) 0.5505(5) 0.2357(2) 0.067(2) Uani 0.653(17) 1 d D U P B 2
F4A F 0.7060(6) 0.5848(8) 0.2108(3) 0.068(4) Uani 0.347(17) 1 d D U P B 1
F5 F 0.6808(5) 0.6071(4) 0.20703(18) 0.086(3) Uani 0.653(17) 1 d D U P B 2
F5A F 0.6721(6) 0.4903(3) 0.2381(4) 0.058(3) Uani 0.347(17) 1 d D U P B 1
F6 F 0.6902(3) 0.4974(4) 0.2333(3) 0.064(2) Uani 0.653(17) 1 d D U P B 2
F6A F 0.6274(5) 0.5851(10) 0.2216(4) 0.083(4) Uani 0.347(17) 1 d D U P B 1
F7 F 0.81240(13) 0.8435(2) 0.41329(16) 0.0841(12) Uani 1 1 d . U . . .
F8 F 0.77689(15) 0.9311(3) 0.44762(14) 0.0857(12) Uani 1 1 d . U . . .
F9 F 0.81292(14) 0.9503(3) 0.38198(16) 0.0933(14) Uani 1 1 d . U . . .
F10 F 0.6385(3) 0.9192(3) 0.23491(17) 0.083(2) Uani 0.742(11) 1 d D U P C 2
F10A F 0.6637(7) 1.0275(4) 0.2760(5) 0.078(4) Uani 0.258(11) 1 d D U P C 1
F11 F 0.6121(2) 0.9950(4) 0.2846(2) 0.089(2) Uani 0.742(11) 1 d D U P C 2
F11A F 0.6702(7) 0.9357(9) 0.2313(3) 0.079(4) Uani 0.258(11) 1 d D U P C 1
F12 F 0.6851(2) 1.0072(3) 0.2592(2) 0.0772(18) Uani 0.742(11) 1 d D U P C 2
F12A F 0.6030(3) 0.9547(9) 0.2652(5) 0.072(4) Uani 0.258(11) 1 d D U P C 1
F13 F 0.6545(3) 0.5200(4) 0.5184(4) 0.108(3) Uani 0.596(15) 1 d D U P D 2
F13A F 0.5677(3) 0.5446(6) 0.5292(7) 0.122(4) Uani 0.404(15) 1 d D U P D 1
F14 F 0.5761(3) 0.5304(4) 0.5027(3) 0.094(3) Uani 0.596(15) 1 d D U P D 2
F14A F 0.6366(6) 0.5533(5) 0.5719(3) 0.079(3) Uani 0.404(15) 1 d D U P D 1
F15 F 0.6064(5) 0.5567(4) 0.5724(2) 0.107(3) Uani 0.596(15) 1 d D U P D 2
F15A F 0.6370(6) 0.5123(4) 0.5015(4) 0.086(3) Uani 0.404(15) 1 d D U P D 1
F16 F 0.66335(15) 0.88347(18) 0.54478(11) 0.0671(9) Uani 1 1 d . U . . .
F17 F 0.58916(14) 0.8584(2) 0.56499(14) 0.0805(11) Uani 1 1 d . U . . .
F18 F 0.65291(15) 0.8105(2) 0.60314(10) 0.0657(8) Uani 1 1 d . U . . .
F19 F 0.48233(16) 0.5439(2) 0.38050(17) 0.0828(11) Uani 1 1 d . U . . .
F20 F 0.48705(14) 0.5508(2) 0.30457(15) 0.0761(10) Uani 1 1 d . U . . .
F21 F 0.42016(12) 0.5879(2) 0.33738(18) 0.0835(12) Uani 1 1 d . U . . .
F22 F 0.4652(6) 0.8962(7) 0.3999(6) 0.073(3) Uani 0.55(3) 1 d . U P E 2
F22A F 0.4123(6) 0.8503(8) 0.3297(7) 0.067(3) Uani 0.45(3) 1 d . U P E 1
F23 F 0.4711(8) 0.9073(12) 0.3243(6) 0.071(4) Uani 0.55(3) 1 d . U P E 2
F23A F 0.4463(9) 0.8782(12) 0.3994(7) 0.088(4) Uani 0.45(3) 1 d . U P E 1
F24 F 0.4080(4) 0.8502(7) 0.3529(9) 0.082(3) Uani 0.55(3) 1 d . U P E 2
F24A F 0.4787(8) 0.9149(12) 0.3384(9) 0.065(4) Uani 0.45(3) 1 d . U P E 1
C401 C 0.66383(15) 0.6687(2) 0.35871(14) 0.0321(8) Uani 1 1 d . . . . .
C402 C 0.70774(16) 0.6407(2) 0.38270(15) 0.0375(9) Uani 1 1 d . . . . .
H402 H 0.7166 0.6571 0.4145 0.045 Uiso 1 1 calc R . . . .
C403 C 0.73868(17) 0.5901(3) 0.36184(16) 0.0428(10) Uani 1 1 d . . . . .
C404 C 0.72734(17) 0.5642(3) 0.31596(16) 0.0423(10) Uani 1 1 d . . . . .
H404 H 0.7484 0.5294 0.3017 0.051 Uiso 1 1 calc R . . . .
C405 C 0.68399(16) 0.5908(2) 0.29120(15) 0.0382(9) Uani 1 1 d D . . . .
C406 C 0.65347(15) 0.6424(2) 0.31176(14) 0.0328(8) Uani 1 1 d . . . . .
H406 H 0.6247 0.6605 0.2935 0.039 Uiso 1 1 calc R . . . .
C407 C 0.7850(2) 0.5633(4) 0.3909(2) 0.0586(14) Uani 1 1 d . . . . .
C408 C 0.67047(15) 0.5625(2) 0.24146(16) 0.0506(12) Uani 1 1 d D . . . .
C409 C 0.66036(15) 0.8092(2) 0.36810(14) 0.0311(8) Uani 1 1 d . . . . .
C410 C 0.70670(15) 0.8279(2) 0.39117(15) 0.0357(9) Uani 1 1 d . . . . .
H410 H 0.7191 0.7995 0.4179 0.043 Uiso 1 1 calc R . . . .
C411 C 0.73538(16) 0.8863(3) 0.37665(16) 0.0425(10) Uani 1 1 d . . . . .
C412 C 0.71872(17) 0.9296(3) 0.33815(16) 0.0416(10) Uani 1 1 d . . . . .
H412 H 0.7380 0.9703 0.3284 0.050 Uiso 1 1 calc R . . . .
C413 C 0.67314(16) 0.9120(2) 0.31429(14) 0.0369(9) Uani 1 1 d D . . . .
C414 C 0.64469(15) 0.8522(2) 0.32858(14) 0.0330(8) Uani 1 1 d . . . . .
H414 H 0.6139 0.8406 0.3109 0.040 Uiso 1 1 calc R . . . .
C415 C 0.7846(2) 0.9031(4) 0.4042(2) 0.0590(14) Uani 1 1 d . . . . .
C416 C 0.65260(15) 0.9579(2) 0.27285(16) 0.0453(10) Uani 1 1 d D . . . .
C417 C 0.63168(15) 0.7221(2) 0.44179(14) 0.0316(8) Uani 1 1 d . . . . .
C418 C 0.62520(18) 0.6520(2) 0.46101(16) 0.0411(10) Uani 1 1 d . . . . .
H418 H 0.6225 0.6114 0.4397 0.049 Uiso 1 1 calc R . . . .
C419 C 0.6226(2) 0.6399(3) 0.50990(16) 0.0507(12) Uani 1 1 d D . . . .
C420 C 0.6257(2) 0.6966(3) 0.54231(16) 0.0460(11) Uani 1 1 d . . . . .
H420 H 0.6237 0.6881 0.5758 0.055 Uiso 1 1 calc R . . . .
C421 C 0.63183(16) 0.7665(2) 0.52461(15) 0.0374(9) Uani 1 1 d . . . . .
C422 C 0.63476(15) 0.7790(2) 0.47543(14) 0.0318(8) Uani 1 1 d . . . . .
H422 H 0.6390 0.8277 0.4644 0.038 Uiso 1 1 calc R . . . .
C423 C 0.6155(2) 0.5625(3) 0.52724(16) 0.0761(17) Uani 1 1 d D U . . .
C424 C 0.63409(19) 0.8297(3) 0.55925(16) 0.0454(10) Uani 1 1 d . . . . .
C425 C 0.57095(15) 0.7321(2) 0.36581(14) 0.0315(8) Uani 1 1 d . . . . .
C426 C 0.54590(16) 0.6655(2) 0.35617(15) 0.0362(9) Uani 1 1 d . . . . .
H426 H 0.5653 0.6219 0.3551 0.043 Uiso 1 1 calc R . . . .
C427 C 0.49354(17) 0.6612(3) 0.34808(18) 0.0440(10) Uani 1 1 d . . . . .
C428 C 0.46364(16) 0.7233(3) 0.34757(18) 0.0451(10) Uani 1 1 d . . . . .
H428 H 0.4280 0.7204 0.3414 0.054 Uiso 1 1 calc R . . . .
C429 C 0.48742(17) 0.7899(3) 0.35645(17) 0.0419(10) Uani 1 1 d . . . . .
C430 C 0.53958(15) 0.7941(2) 0.36595(15) 0.0342(8) Uani 1 1 d . . . . .
H430 H 0.5545 0.8405 0.3728 0.041 Uiso 1 1 calc R . . . .
C431 C 0.47050(19) 0.5864(3) 0.3420(2) 0.0566(13) Uani 1 1 d . . . . .
C432 C 0.45697(18) 0.8590(3) 0.3571(2) 0.0553(13) Uani 1 1 d . . . . .
B400 B 0.63105(16) 0.7339(3) 0.38323(15) 0.0304(9) Uani 1 1 d . . . . .
F25 F 0.9438(3) 0.1075(3) 0.78778(18) 0.092(2) Uani 0.723(8) 1 d D U P F 2
F25A F 0.8708(5) 0.1529(7) 0.8367(4) 0.080(4) Uani 0.277(8) 1 d D U P F 1
F26 F 0.8695(3) 0.1063(5) 0.8098(3) 0.143(3) Uani 0.723(8) 1 d D U P F 2
F26A F 0.9488(4) 0.1582(9) 0.8267(5) 0.127(5) Uani 0.277(8) 1 d D U P F 1
F27 F 0.9263(3) 0.1763(4) 0.84375(15) 0.095(2) Uani 0.723(8) 1 d D U P F 2
F27A F 0.9015(8) 0.0845(4) 0.7856(4) 0.111(5) Uani 0.277(8) 1 d D U P F 1
F28 F 0.8941(3) 0.4571(3) 0.7492(3) 0.145(2) Uani 1 1 d . U . . .
F29 F 0.8634(3) 0.4199(4) 0.8097(2) 0.157(3) Uani 1 1 d . U . . .
F30 F 0.8183(3) 0.4348(4) 0.7462(3) 0.163(3) Uani 1 1 d . U . . .
F31 F 0.7550(3) 0.0066(4) 0.6569(3) 0.152(3) Uani 1 1 d . U . . .
F32 F 0.7485(3) -0.0036(4) 0.5811(3) 0.160(3) Uani 1 1 d . U . . .
F33 F 0.68556(18) 0.0255(4) 0.6178(2) 0.127(2) Uani 1 1 d . U . . .
F34 F 0.7025(4) 0.3616(4) 0.5978(5) 0.125(3) Uani 0.5 1 d D U P G 2
F34A F 0.6536(4) 0.2696(6) 0.5520(5) 0.136(4) Uani 0.5 1 d D U P G 1
F35 F 0.6458(2) 0.2836(6) 0.5942(5) 0.114(3) Uani 0.5 1 d D U P G 2
F35A F 0.7078(3) 0.3517(5) 0.5570(5) 0.110(3) Uani 0.5 1 d D U P G 1
F36 F 0.6854(5) 0.3059(7) 0.5339(3) 0.125(3) Uani 0.5 1 d D U P G 2
F36A F 0.6686(5) 0.3234(7) 0.6169(3) 0.126(4) Uani 0.5 1 d D U P G 1
F37 F 1.0453(4) 0.1086(9) 0.6934(3) 0.107(3) Uani 0.536(19) 1 d D U P H 2
F37A F 1.0708(4) 0.0285(7) 0.6327(5) 0.105(4) Uani 0.464(19) 1 d D U P H 1
F38 F 1.0799(3) 0.1196(8) 0.6273(5) 0.124(4) Uani 0.536(19) 1 d D U P H 2
F38A F 1.0378(4) 0.0660(11) 0.6954(3) 0.118(4) Uani 0.464(19) 1 d D U P H 1
F39 F 1.0593(4) 0.0142(4) 0.6507(5) 0.117(4) Uani 0.536(19) 1 d D U P H 2
F39A F 1.0725(4) 0.1416(6) 0.6493(7) 0.127(4) Uani 0.464(19) 1 d D U P H 1
F40 F 0.86984(19) -0.0099(4) 0.5179(2) 0.130(2) Uani 1 1 d . U . . .
F41 F 0.9446(2) -0.0533(3) 0.5173(2) 0.1243(19) Uani 1 1 d . U . . .
F42 F 0.9237(2) 0.0383(3) 0.47616(17) 0.1170(17) Uani 1 1 d . U . . .
F43 F 0.9775(5) 0.4844(8) 0.6413(4) 0.141(4) Uani 0.574(19) 1 d D U P I 2
F43A F 1.0346(3) 0.4391(10) 0.5823(8) 0.155(5) Uani 0.426(19) 1 d D U P I 1
F44 F 1.0336(3) 0.4203(5) 0.6088(6) 0.127(4) Uani 0.574(19) 1 d D U P I 2
F44A F 0.9795(6) 0.5243(4) 0.5839(6) 0.130(5) Uani 0.426(19) 1 d D U P I 1
F45 F 0.9985(5) 0.5101(6) 0.5700(4) 0.136(4) Uani 0.574(19) 1 d D U P I 2
F45A F 0.9951(7) 0.4576(9) 0.6463(3) 0.117(4) Uani 0.426(19) 1 d D U P I 1
F46 F 0.8702(4) 0.3213(5) 0.4398(2) 0.176(3) Uani 1 1 d . U . . .
F47 F 0.8787(2) 0.4339(5) 0.4447(2) 0.153(3) Uani 1 1 d . U . . .
F48 F 0.8151(2) 0.3853(5) 0.4700(2) 0.145(3) Uani 1 1 d . U . . .
C501 C 0.88155(17) 0.2478(3) 0.68235(17) 0.0468(11) Uani 1 1 d . . . . .
C502 C 0.89195(18) 0.1943(3) 0.71746(18) 0.0509(12) Uani 1 1 d . . . . .
H502 H 0.8983 0.1456 0.7076 0.061 Uiso 1 1 calc R . . . .
C503 C 0.89331(19) 0.2100(3) 0.76608(18) 0.0569(14) Uani 1 1 d D . . . .
C504 C 0.8832(2) 0.2804(4) 0.78221(19) 0.0602(14) Uani 1 1 d . . . . .
H504 H 0.8841 0.2912 0.8157 0.072 Uiso 1 1 calc R . . . .
C505 C 0.8719(2) 0.3340(4) 0.7483(2) 0.0594(14) Uani 1 1 d . . . . .
C506 C 0.87100(19) 0.3177(4) 0.69905(19) 0.0560(13) Uani 1 1 d . . . . .
H506 H 0.8630 0.3555 0.6764 0.067 Uiso 1 1 calc R . . . .
C507 C 0.9059(2) 0.1515(4) 0.8021(2) 0.0853(19) Uani 1 1 d D U . . .
C508 C 0.8613(3) 0.4104(5) 0.7639(3) 0.081(2) Uani 1 1 d . . . . .
C509 C 0.81729(19) 0.2059(3) 0.61375(17) 0.0520(13) Uani 1 1 d . . . . .
C510 C 0.8002(2) 0.1347(4) 0.61932(19) 0.0578(13) Uani 1 1 d . . . . .
H510 H 0.8243 0.0977 0.6281 0.069 Uiso 1 1 calc R . . . .
C511 C 0.7497(2) 0.1151(4) 0.6127(2) 0.0668(16) Uani 1 1 d . . . . .
C512 C 0.7136(2) 0.1671(5) 0.5998(2) 0.0718(19) Uani 1 1 d . . . . .
H512 H 0.6790 0.1539 0.5945 0.086 Uiso 1 1 calc R . . . .
C513 C 0.7291(2) 0.2393(4) 0.59466(19) 0.0666(17) Uani 1 1 d D . . . .
C514 C 0.7799(2) 0.2580(4) 0.60192(19) 0.0593(14) Uani 1 1 d . . . . .
H514 H 0.7895 0.3078 0.5987 0.071 Uiso 1 1 calc R . . . .
C515 C 0.7355(3) 0.0365(5) 0.6181(3) 0.086(2) Uani 1 1 d . . . . .
C516 C 0.6912(2) 0.2957(4) 0.5805(2) 0.092(2) Uani 1 1 d D U . . .
C517 C 0.91447(18) 0.1596(3) 0.61124(17) 0.0513(12) Uani 1 1 d . . . . .
C518 C 0.96180(19) 0.1474(4) 0.6353(2) 0.0567(13) Uani 1 1 d . . . . .
H518 H 0.9722 0.1781 0.6616 0.068 Uiso 1 1 calc R . . . .
C519 C 0.9939(2) 0.0924(4) 0.6220(2) 0.0675(16) Uani 1 1 d D . . . .
C520 C 0.9808(2) 0.0457(4) 0.5845(2) 0.0735(18) Uani 1 1 d . . . . .
H520 H 1.0028 0.0074 0.5759 0.088 Uiso 1 1 calc R . . . .
C521 C 0.9345(2) 0.0563(4) 0.5596(2) 0.0654(15) Uani 1 1 d . . . . .
C522 C 0.9026(2) 0.1122(4) 0.57222(19) 0.0573(13) Uani 1 1 d . . . . .
H522 H 0.8715 0.1189 0.5539 0.069 Uiso 1 1 calc R . . . .
C523 C 1.0441(3) 0.0827(3) 0.6494(2) 0.093(2) Uani 1 1 d D U . . .
C524 C 0.9184(3) 0.0059(5) 0.5186(3) 0.0789(19) Uani 1 1 d . . . . .
C525 C 0.8944(2) 0.2972(4) 0.59177(19) 0.0557(13) Uani 1 1 d . . . . .
C526 C 0.9329(2) 0.3466(4) 0.6078(2) 0.0693(16) Uani 1 1 d . . . . .
H526 H 0.9485 0.3408 0.6392 0.083 Uiso 1 1 calc R . . . .
C527 C 0.9488(3) 0.4033(4) 0.5790(2) 0.0796(19) Uani 1 1 d D . . . .
C528 C 0.9274(3) 0.4132(5) 0.5329(3) 0.082(2) Uani 1 1 d . . . . .
H528 H 0.9384 0.4516 0.5130 0.098 Uiso 1 1 calc R . . . .
C529 C 0.8898(2) 0.3661(4) 0.5165(2) 0.0707(17) Uani 1 1 d . . . . .
C530 C 0.8742(2) 0.3093(4) 0.54533(19) 0.0589(14) Uani 1 1 d . . . . .
H530 H 0.8485 0.2773 0.5326 0.071 Uiso 1 1 calc R . . . .
C531 C 0.9891(4) 0.4546(5) 0.5987(3) 0.120(3) Uani 1 1 d D U . . .
C532 C 0.8646(3) 0.3775(6) 0.4683(3) 0.101(3) Uani 1 1 d . . . . .
B500 B 0.8774(2) 0.2282(4) 0.62471(19) 0.0485(13) Uani 1 1 d . . . . .
C123 C 0.3135(4) 0.7752(8) 0.8049(4) 0.0885(19) Uani 0.588(6) 1 d D U P A 1
H12E H 0.3002 0.7526 0.8340 0.106 Uiso 0.588(6) 1 calc R . P A 1
H12F H 0.2966 0.8234 0.8009 0.106 Uiso 0.588(6) 1 calc R . P A 1
C121 C 0.2458(5) 0.7069(9) 0.7370(4) 0.0877(19) Uani 0.588(6) 1 d D U P A 1
H12G H 0.2200 0.7282 0.7571 0.105 Uiso 0.588(6) 1 calc R . P A 1
H12H H 0.2449 0.6537 0.7435 0.105 Uiso 0.588(6) 1 calc R . P A 1
C128 C 0.4665(5) 0.8868(8) 0.7040(4) 0.083(2) Uani 0.588(6) 1 d D U P A 1
H12I H 0.4672 0.9387 0.7142 0.099 Uiso 0.588(6) 1 calc R . P A 1
H12J H 0.4312 0.8746 0.6933 0.099 Uiso 0.588(6) 1 calc R . P A 1
C124 C 0.3680(4) 0.7909(11) 0.8173(5) 0.0863(19) Uani 0.588(6) 1 d D U P A 1
H12K H 0.3807 0.7563 0.8426 0.104 Uiso 0.588(6) 1 calc R . P A 1
H12L H 0.3712 0.8410 0.8307 0.104 Uiso 0.588(6) 1 calc R . P A 1
C118 C 0.2669(4) 0.6251(5) 0.6266(3) 0.0623(16) Uani 0.588(6) 1 d D U P A 1
H11Y H 0.2339 0.6039 0.6153 0.075 Uiso 0.588(6) 1 calc R . P A 1
H H 0.2835 0.5906 0.6500 0.075 Uiso 0.588(6) 1 calc R . P A 1
C120 C 0.2205(4) 0.7117(8) 0.6876(4) 0.0814(18) Uani 0.588(6) 1 d D U P A 1
H12M H 0.1925 0.6758 0.6843 0.098 Uiso 0.588(6) 1 calc R . P A 1
H12N H 0.2062 0.7612 0.6822 0.098 Uiso 0.588(6) 1 calc R . P A 1
C319 C 0.2705(6) 0.6819(11) 0.6646(4) 0.0740(17) Uani 0.412(6) 1 d D U P A 2
H31C H 0.3006 0.6510 0.6722 0.089 Uiso 0.412(6) 1 calc R . P A 2
H31D H 0.2825 0.7330 0.6681 0.089 Uiso 0.412(6) 1 calc R . P A 2
C122 C 0.2941(5) 0.7296(9) 0.7633(5) 0.0903(19) Uani 0.588(6) 1 d D U P A 1
H12O H 0.3100 0.6817 0.7711 0.108 Uiso 0.588(6) 1 calc R . P A 1
H12P H 0.3134 0.7495 0.7369 0.108 Uiso 0.588(6) 1 calc R . P A 1
C127 C 0.4819(6) 0.8405(8) 0.7464(5) 0.0828(19) Uani 0.588(6) 1 d D U P A 1
H12Q H 0.5141 0.8599 0.7613 0.099 Uiso 0.588(6) 1 calc R . P A 1
H12R H 0.4886 0.7904 0.7349 0.099 Uiso 0.588(6) 1 calc R . P A 1
C126 C 0.4444(5) 0.8358(8) 0.7847(6) 0.087(2) Uani 0.588(6) 1 d D U P A 1
H12S H 0.4309 0.8855 0.7899 0.105 Uiso 0.588(6) 1 calc R . P A 1
H12T H 0.4627 0.8204 0.8151 0.105 Uiso 0.588(6) 1 calc R . P A 1
C125 C 0.4004(5) 0.7847(8) 0.7750(5) 0.087(2) Uani 0.588(6) 1 d D U P A 1
H12U H 0.3808 0.7989 0.7449 0.104 Uiso 0.588(6) 1 calc R . P A 1
H12V H 0.4124 0.7338 0.7716 0.104 Uiso 0.588(6) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2911(12) . ?
Rh1 P3 2.2561(12) . ?
Rh1 N101 2.051(3) . ?
Rh1 C4 1.844(5) . ?
P2 O107 1.677(3) . ?
P2 C109 1.843(5) . ?
P2 C117 1.816(5) . ?
P3 O108 1.674(3) . ?
P3 C113 1.841(6) . ?
P3 C130 1.802(6) . ?
O5 C4 1.141(7) . ?
O107 C102 1.353(5) . ?
O108 C106 1.349(6) . ?
N101 C102 1.346(6) . ?
N101 C106 1.348(6) . ?
C102 C103 1.380(7) . ?
C103 C104 1.387(8) . ?
C104 C105 1.369(8) . ?
C105 C106 1.376(6) . ?
C109 C110 1.522(7) . ?
C109 C111 1.524(8) . ?
C109 C112 1.537(7) . ?
C113 C114 1.540(10) . ?
C113 C115 1.515(7) . ?
C113 C116 1.523(8) . ?
C117 C318 1.503(7) . ?
C117 C118 1.515(6) . ?
C318 C319 1.508(7) . ?
C119 C118 1.494(7) . ?
C119 C120 1.486(7) . ?
C320 C321 1.496(7) . ?
C320 C319 1.493(7) . ?
C321 C322 1.478(7) . ?
C322 C323 1.497(7) . ?
C323 C324 1.502(8) . ?
C324 C325 1.511(7) . ?
C325 C326 1.502(7) . ?
C326 C327 1.503(7) . ?
C327 C328 1.495(7) . ?
C328 C129 1.510(7) . ?
C129 C130 1.503(6) . ?
C129 C128 1.505(7) . ?
Rh11 P12 2.2880(15) . ?
Rh11 P13 2.2496(16) . ?
Rh11 N201 2.034(4) . ?
Rh11 C14 1.846(6) . ?
P12 O207 1.684(5) . ?
P12 C209 1.840(7) . ?
P12 C217 1.824(9) . ?
P13 O208 1.664(5) . ?
P13 C213 1.839(8) . ?
P13 C230 1.821(9) . ?
O15 C14 1.147(8) . ?
O207 C202 1.356(9) . ?
O208 C206 1.335(9) . ?
N201 C202 1.344(8) . ?
N201 C206 1.385(9) . ?
C202 C203 1.369(10) . ?
C203 C204 1.374(13) . ?
C204 C205 1.379(12) . ?
C205 C206 1.372(9) . ?
C209 C210 1.533(13) . ?
C209 C211 1.541(10) . ?
C209 C212 1.518(10) . ?
C213 C214 1.498(12) . ?
C213 C215 1.521(11) . ?
C213 C216 1.501(12) . ?
C217 C218 1.508(7) . ?
C218 C219 1.508(7) . ?
C219 C220 1.514(7) . ?
C220 C221 1.510(7) . ?
C221 C222 1.505(7) . ?
C222 C223 1.504(7) . ?
C223 C224 1.504(7) . ?
C224 C225 1.503(7) . ?
C225 C226 1.501(7) . ?
C226 C227 1.504(7) . ?
C227 C228 1.495(7) . ?
C228 C229 1.512(7) . ?
C229 C230 1.515(7) . ?
Cl91 C90 1.738(11) . ?
Cl92 C90 1.711(11) . ?
F1 C407 1.339(8) . ?
F2 C407 1.350(7) . ?
F3 C407 1.315(6) . ?
F4 C408 1.366(5) . ?
F4A C408 1.371(6) . ?
F5 C408 1.300(5) . ?
F5A C408 1.323(6) . ?
F6 C408 1.324(5) . ?
F6A C408 1.304(6) . ?
F7 C415 1.330(8) . ?
F8 C415 1.340(7) . ?
F9 C415 1.320(6) . ?
F10 C416 1.306(5) . ?
F10A C416 1.309(6) . ?
F11 C416 1.328(5) . ?
F11A C416 1.336(6) . ?
F12 C416 1.318(5) . ?
F12A C416 1.320(6) . ?
F13 C423 1.327(7) . ?
F13A C423 1.312(7) . ?
F14 C423 1.345(6) . ?
F14A C423 1.341(6) . ?
F15 C423 1.298(6) . ?
F15A C423 1.313(7) . ?
F16 C424 1.329(6) . ?
F17 C424 1.319(6) . ?
F18 C424 1.337(6) . ?
F19 C431 1.344(7) . ?
F20 C431 1.326(7) . ?
F21 C431 1.332(6) . ?
F22 C432 1.377(15) . ?
F22A C432 1.376(14) . ?
F23 C432 1.338(19) . ?
F23A C432 1.278(18) . ?
F24 C432 1.305(13) . ?
F24A C432 1.30(2) . ?
C401 C402 1.402(6) . ?
C401 C406 1.403(6) . ?
C401 B400 1.646(6) . ?
C402 C403 1.386(6) . ?
C403 C404 1.377(7) . ?
C403 C407 1.509(7) . ?
C404 C405 1.390(6) . ?
C405 C406 1.388(6) . ?
C405 C408 1.500(6) . ?
C409 C410 1.393(6) . ?
C409 C414 1.394(6) . ?
C409 B400 1.646(6) . ?
C410 C411 1.384(6) . ?
C411 C412 1.383(7) . ?
C411 C415 1.503(7) . ?
C412 C413 1.380(6) . ?
C413 C414 1.399(6) . ?
C413 C416 1.500(6) . ?
C417 C418 1.403(6) . ?
C417 C422 1.398(6) . ?
C417 B400 1.642(6) . ?
C418 C419 1.384(6) . ?
C419 C420 1.374(7) . ?
C419 C423 1.509(8) . ?
C420 C421 1.382(7) . ?
C421 C422 1.394(6) . ?
C421 C424 1.503(6) . ?
C425 C426 1.405(6) . ?
C425 C430 1.404(6) . ?
C425 B400 1.636(6) . ?
C426 C427 1.394(6) . ?
C427 C428 1.383(7) . ?
C427 C431 1.501(7) . ?
C428 C429 1.385(7) . ?
C429 C430 1.393(6) . ?
C429 C432 1.500(7) . ?
F25 C507 1.366(6) . ?
F25A C507 1.377(7) . ?
F26 C507 1.296(6) . ?
F26A C507 1.297(7) . ?
F27 C507 1.328(6) . ?
F27A C507 1.310(7) . ?
F28 C508 1.301(10) . ?
F29 C508 1.281(9) . ?
F30 C508 1.292(9) . ?
F31 C515 1.290(10) . ?
F32 C515 1.324(11) . ?
F33 C515 1.336(8) . ?
F34 C516 1.324(7) . ?
F34A C516 1.324(7) . ?
F35 C516 1.302(7) . ?
F35A C516 1.305(7) . ?
F36 C516 1.309(7) . ?
F36A C516 1.308(7) . ?
F37 C523 1.311(7) . ?
F37A C523 1.318(7) . ?
F38 C523 1.343(7) . ?
F38A C523 1.337(7) . ?
F39 C523 1.315(7) . ?
F39A C523 1.313(7) . ?
F40 C524 1.316(9) . ?
F41 C524 1.289(9) . ?
F42 C524 1.336(9) . ?
F43 C531 1.356(8) . ?
F43A C531 1.347(8) . ?
F44 C531 1.351(8) . ?
F44A C531 1.358(8) . ?
F45 C531 1.324(8) . ?
F45A C531 1.324(8) . ?
F46 C532 1.310(13) . ?
F47 C532 1.288(11) . ?
F48 C532 1.323(10) . ?
C501 C502 1.397(8) . ?
C501 C506 1.393(8) . ?
C501 B500 1.640(7) . ?
C502 C503 1.381(7) . ?
C503 C504 1.393(8) . ?
C503 C507 1.489(9) . ?
C504 C505 1.380(9) . ?
C505 C506 1.402(8) . ?
C505 C508 1.494(10) . ?
C509 C510 1.390(9) . ?
C509 C514 1.399(8) . ?
C509 B500 1.654(7) . ?
C510 C511 1.387(8) . ?
C511 C512 1.378(10) . ?
C511 C515 1.494(11) . ?
C512 C513 1.391(10) . ?
C513 C514 1.392(8) . ?
C513 C516 1.476(10) . ?
C517 C518 1.402(7) . ?
C517 C522 1.408(8) . ?
C517 B500 1.649(8) . ?
C518 C519 1.382(8) . ?
C519 C520 1.377(9) . ?
C519 C523 1.502(9) . ?
C520 C521 1.384(9) . ?
C521 C522 1.386(9) . ?
C521 C524 1.506(9) . ?
C525 C526 1.413(9) . ?
C525 C530 1.385(7) . ?
C525 B500 1.639(8) . ?
C526 C527 1.389(9) . ?
C527 C528 1.384(10) . ?
C527 C531 1.498(13) . ?
C528 C529 1.373(11) . ?
C529 C530 1.389(9) . ?
C529 C532 1.476(10) . ?
C123 C124 1.492(7) . ?
C123 C122 1.491(7) . ?
C121 C120 1.494(7) . ?
C121 C122 1.493(7) . ?
C128 C127 1.489(7) . ?
C124 C125 1.502(7) . ?
C127 C126 1.502(7) . ?
C126 C125 1.506(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 160.67(4) . . ?
N101 Rh1 P2 80.10(11) . . ?
N101 Rh1 P3 81.01(11) . . ?
C4 Rh1 P2 102.63(16) . . ?
C4 Rh1 P3 96.57(16) . . ?
C4 Rh1 N101 174.0(2) . . ?
O107 P2 Rh1 100.08(12) . . ?
O107 P2 C109 99.4(2) . . ?
O107 P2 C117 98.7(2) . . ?
C109 P2 Rh1 116.25(17) . . ?
C117 P2 Rh1 125.67(19) . . ?
C117 P2 C109 110.2(2) . . ?
O108 P3 Rh1 101.31(12) . . ?
O108 P3 C113 101.8(2) . . ?
O108 P3 C130 98.8(3) . . ?
C113 P3 Rh1 119.51(19) . . ?
C130 P3 Rh1 122.2(2) . . ?
C130 P3 C113 108.2(3) . . ?
C102 O107 P2 118.6(3) . . ?
C106 O108 P3 119.1(3) . . ?
C102 N101 Rh1 121.0(3) . . ?
C102 N101 C106 118.6(4) . . ?
C106 N101 Rh1 120.4(3) . . ?
O5 C4 Rh1 174.7(6) . . ?
O107 C102 C103 120.3(4) . . ?
N101 C102 O107 117.0(4) . . ?
N101 C102 C103 122.7(4) . . ?
C102 C103 C104 116.9(5) . . ?
C105 C104 C103 121.7(4) . . ?
C104 C105 C106 117.5(4) . . ?
O108 C106 C105 119.9(4) . . ?
N101 C106 O108 117.5(4) . . ?
N101 C106 C105 122.6(4) . . ?
C110 C109 P2 107.2(4) . . ?
C110 C109 C111 108.8(5) . . ?
C110 C109 C112 109.4(5) . . ?
C111 C109 P2 110.7(4) . . ?
C111 C109 C112 109.5(5) . . ?
C112 C109 P2 111.1(4) . . ?
C114 C113 P3 106.2(4) . . ?
C115 C113 P3 108.4(4) . . ?
C115 C113 C114 109.6(6) . . ?
C115 C113 C116 110.3(5) . . ?
C116 C113 P3 110.9(5) . . ?
C116 C113 C114 111.2(6) . . ?
C318 C117 P2 115.2(6) . . ?
C118 C117 P2 118.2(5) . . ?
C117 C318 C319 117.3(10) . . ?
C120 C119 C118 127.6(10) . . ?
C319 C320 C321 117.4(15) . . ?
C322 C321 C320 117.5(17) . . ?
C321 C322 C323 105.9(17) . . ?
C322 C323 C324 100.4(16) . . ?
C323 C324 C325 121.3(18) . . ?
C326 C325 C324 130.5(19) . . ?
C325 C326 C327 117.9(19) . . ?
C328 C327 C326 117.6(17) . . ?
C327 C328 C129 123.4(15) . . ?
C130 C129 C328 116.1(9) . . ?
C130 C129 C128 105.3(7) . . ?
C129 C130 P3 116.2(5) . . ?
P13 Rh11 P12 161.16(7) . . ?
N201 Rh11 P12 80.28(15) . . ?
N201 Rh11 P13 81.71(15) . . ?
C14 Rh11 P12 102.5(2) . . ?
C14 Rh11 P13 96.1(2) . . ?
C14 Rh11 N201 172.0(3) . . ?
O207 P12 Rh11 99.98(18) . . ?
O207 P12 C209 100.2(3) . . ?
O207 P12 C217 97.1(4) . . ?
C209 P12 Rh11 115.2(3) . . ?
C217 P12 Rh11 127.6(3) . . ?
C217 P12 C209 109.7(4) . . ?
O208 P13 Rh11 101.63(18) . . ?
O208 P13 C213 101.2(3) . . ?
O208 P13 C230 99.2(4) . . ?
C213 P13 Rh11 121.1(3) . . ?
C230 P13 Rh11 121.1(3) . . ?
C230 P13 C213 107.6(4) . . ?
C202 O207 P12 119.2(4) . . ?
C206 O208 P13 119.6(4) . . ?
C202 N201 Rh11 122.3(5) . . ?
C202 N201 C206 118.3(5) . . ?
C206 N201 Rh11 119.3(4) . . ?
O15 C14 Rh11 175.2(6) . . ?
O207 C202 C203 121.1(7) . . ?
N201 C202 O207 116.0(6) . . ?
N201 C202 C203 122.9(7) . . ?
C202 C203 C204 117.5(7) . . ?
C203 C204 C205 122.2(7) . . ?
C206 C205 C204 117.5(8) . . ?
O208 C206 N201 117.5(5) . . ?
O208 C206 C205 120.9(7) . . ?
C205 C206 N201 121.6(7) . . ?
C210 C209 P12 106.7(5) . . ?
C210 C209 C211 107.6(8) . . ?
C211 C209 P12 109.9(5) . . ?
C212 C209 P12 113.0(6) . . ?
C212 C209 C210 108.3(7) . . ?
C212 C209 C211 111.1(6) . . ?
C214 C213 P13 106.5(5) . . ?
C214 C213 C215 112.6(9) . . ?
C214 C213 C216 109.6(8) . . ?
C215 C213 P13 106.9(5) . . ?
C216 C213 P13 112.0(7) . . ?
C216 C213 C215 109.2(8) . . ?
C218 C217 P12 118.6(7) . . ?
C217 C218 C219 115.4(7) . . ?
C218 C219 C220 116.9(8) . . ?
C221 C220 C219 114.7(8) . . ?
C222 C221 C220 114.1(8) . . ?
C223 C222 C221 118.1(8) . . ?
C224 C223 C222 116.1(8) . . ?
C225 C224 C223 113.8(8) . . ?
C226 C225 C224 115.5(7) . . ?
C225 C226 C227 113.8(8) . . ?
C228 C227 C226 116.6(9) . . ?
C227 C228 C229 112.8(8) . . ?
C228 C229 C230 118.4(9) . . ?
C229 C230 P13 114.9(7) . . ?
Cl92 C90 Cl91 112.4(10) . . ?
C402 C401 C406 115.3(4) . . ?
C402 C401 B400 120.6(4) . . ?
C406 C401 B400 123.8(4) . . ?
C403 C402 C401 122.6(4) . . ?
C402 C403 C407 118.4(4) . . ?
C404 C403 C402 121.1(4) . . ?
C404 C403 C407 120.5(4) . . ?
C403 C404 C405 117.8(4) . . ?
C404 C405 C408 118.7(4) . . ?
C406 C405 C404 121.1(4) . . ?
C406 C405 C408 120.2(4) . . ?
C405 C406 C401 122.1(4) . . ?
F1 C407 F2 105.0(5) . . ?
F1 C407 C403 112.1(5) . . ?
F2 C407 C403 110.9(4) . . ?
F3 C407 F1 106.2(5) . . ?
F3 C407 F2 108.7(5) . . ?
F3 C407 C403 113.3(4) . . ?
F4 C408 C405 110.0(4) . . ?
F4A C408 C405 109.7(5) . . ?
F5 C408 F4 105.3(4) . . ?
F5 C408 F6 109.5(5) . . ?
F5 C408 C405 114.5(4) . . ?
F5A C408 F4A 103.1(5) . . ?
F5A C408 C405 113.7(5) . . ?
F6 C408 F4 103.5(4) . . ?
F6 C408 C405 113.2(4) . . ?
F6A C408 F4A 104.9(6) . . ?
F6A C408 F5A 108.5(6) . . ?
F6A C408 C405 115.8(5) . . ?
C410 C409 C414 115.9(4) . . ?
C410 C409 B400 120.3(4) . . ?
C414 C409 B400 123.4(4) . . ?
C411 C410 C409 122.6(4) . . ?
C410 C411 C415 119.0(4) . . ?
C412 C411 C410 120.8(4) . . ?
C412 C411 C415 120.2(4) . . ?
C413 C412 C411 117.8(4) . . ?
C412 C413 C414 121.1(4) . . ?
C412 C413 C416 120.3(4) . . ?
C414 C413 C416 118.6(4) . . ?
C409 C414 C413 121.7(4) . . ?
F7 C415 F8 104.7(5) . . ?
F7 C415 C411 112.5(5) . . ?
F8 C415 C411 111.2(4) . . ?
F9 C415 F7 107.5(5) . . ?
F9 C415 F8 107.1(5) . . ?
F9 C415 C411 113.3(5) . . ?
F10 C416 F11 106.2(5) . . ?
F10 C416 F12 107.3(4) . . ?
F10 C416 C413 113.0(4) . . ?
F10A C416 F11A 105.3(6) . . ?
F10A C416 F12A 105.7(6) . . ?
F10A C416 C413 115.0(5) . . ?
F11 C416 C413 110.9(4) . . ?
F11A C416 C413 111.5(5) . . ?
F12 C416 F11 105.9(4) . . ?
F12 C416 C413 113.0(4) . . ?
F12A C416 F11A 104.2(6) . . ?
F12A C416 C413 114.2(5) . . ?
C418 C417 B400 120.3(4) . . ?
C422 C417 C418 115.3(4) . . ?
C422 C417 B400 124.3(4) . . ?
C419 C418 C417 122.4(4) . . ?
C418 C419 C423 118.6(4) . . ?
C420 C419 C418 121.3(4) . . ?
C420 C419 C423 120.1(4) . . ?
C419 C420 C421 117.9(4) . . ?
C420 C421 C422 121.0(4) . . ?
C420 C421 C424 118.8(4) . . ?
C422 C421 C424 120.1(4) . . ?
C421 C422 C417 122.1(4) . . ?
F13 C423 F14 103.9(5) . . ?
F13 C423 C419 112.0(5) . . ?
F13A C423 F14A 106.2(6) . . ?
F13A C423 F15A 107.5(6) . . ?
F13A C423 C419 112.6(6) . . ?
F14 C423 C419 110.7(5) . . ?
F14A C423 C419 111.2(5) . . ?
F15 C423 F13 108.9(6) . . ?
F15 C423 F14 105.7(5) . . ?
F15 C423 C419 114.8(5) . . ?
F15A C423 F14A 104.3(6) . . ?
F15A C423 C419 114.4(5) . . ?
F16 C424 F18 106.2(4) . . ?
F16 C424 C421 112.0(4) . . ?
F17 C424 F16 106.9(5) . . ?
F17 C424 F18 106.4(4) . . ?
F17 C424 C421 112.5(4) . . ?
F18 C424 C421 112.4(4) . . ?
C426 C425 B400 120.9(4) . . ?
C430 C425 C426 115.3(4) . . ?
C430 C425 B400 123.3(4) . . ?
C427 C426 C425 122.3(4) . . ?
C426 C427 C431 117.6(4) . . ?
C428 C427 C426 121.2(4) . . ?
C428 C427 C431 121.1(4) . . ?
C427 C428 C429 117.7(4) . . ?
C428 C429 C430 121.1(4) . . ?
C428 C429 C432 120.2(4) . . ?
C430 C429 C432 118.6(4) . . ?
C429 C430 C425 122.4(4) . . ?
F19 C431 C427 111.3(5) . . ?
F20 C431 F19 105.6(5) . . ?
F20 C431 F21 108.1(5) . . ?
F20 C431 C427 112.6(5) . . ?
F21 C431 F19 105.8(5) . . ?
F21 C431 C427 113.0(5) . . ?
F22 C432 C429 111.7(7) . . ?
F22A C432 C429 109.9(8) . . ?
F23 C432 F22 103.2(10) . . ?
F23 C432 C429 112.0(9) . . ?
F23A C432 F22A 108.2(9) . . ?
F23A C432 F24A 106.4(13) . . ?
F23A C432 C429 113.0(9) . . ?
F24 C432 F22 103.9(8) . . ?
F24 C432 F23 109.8(11) . . ?
F24 C432 C429 115.3(7) . . ?
F24A C432 F22A 104.9(11) . . ?
F24A C432 C429 114.0(11) . . ?
C409 B400 C401 103.3(3) . . ?
C417 B400 C401 110.0(3) . . ?
C417 B400 C409 112.8(3) . . ?
C425 B400 C401 113.0(3) . . ?
C425 B400 C409 114.0(3) . . ?
C425 B400 C417 104.0(3) . . ?
C502 C501 B500 121.9(5) . . ?
C506 C501 C502 116.3(5) . . ?
C506 C501 B500 121.6(5) . . ?
C503 C502 C501 122.1(5) . . ?
C502 C503 C504 120.9(5) . . ?
C502 C503 C507 120.1(5) . . ?
C504 C503 C507 119.0(4) . . ?
C505 C504 C503 118.3(5) . . ?
C504 C505 C506 120.5(6) . . ?
C504 C505 C508 120.2(6) . . ?
C506 C505 C508 119.4(6) . . ?
C501 C506 C505 121.9(5) . . ?
F25 C507 C503 111.4(5) . . ?
F25A C507 C503 108.9(5) . . ?
F26 C507 F25 104.0(6) . . ?
F26 C507 F27 110.0(6) . . ?
F26 C507 C503 115.5(5) . . ?
F26A C507 F25A 103.8(6) . . ?
F26A C507 F27A 109.2(7) . . ?
F26A C507 C503 116.0(7) . . ?
F27 C507 F25 100.8(5) . . ?
F27 C507 C503 113.8(5) . . ?
F27A C507 F25A 102.3(6) . . ?
F27A C507 C503 115.1(6) . . ?
F28 C508 C505 112.4(6) . . ?
F29 C508 F28 103.5(8) . . ?
F29 C508 F30 108.5(7) . . ?
F29 C508 C505 114.6(7) . . ?
F30 C508 F28 104.1(8) . . ?
F30 C508 C505 112.8(7) . . ?
C510 C509 C514 115.7(5) . . ?
C510 C509 B500 121.7(5) . . ?
C514 C509 B500 122.5(5) . . ?
C511 C510 C509 123.0(6) . . ?
C510 C511 C515 118.8(6) . . ?
C512 C511 C510 120.3(7) . . ?
C512 C511 C515 120.9(6) . . ?
C511 C512 C513 118.4(6) . . ?
C512 C513 C514 120.4(6) . . ?
C512 C513 C516 119.4(5) . . ?
C514 C513 C516 120.2(6) . . ?
C513 C514 C509 122.1(6) . . ?
F31 C515 F32 107.7(9) . . ?
F31 C515 F33 106.6(7) . . ?
F31 C515 C511 113.6(6) . . ?
F32 C515 F33 102.6(7) . . ?
F32 C515 C511 112.0(7) . . ?
F33 C515 C511 113.5(7) . . ?
F34 C516 C513 113.7(6) . . ?
F34A C516 C513 112.4(6) . . ?
F35 C516 F34 104.0(6) . . ?
F35 C516 F36 105.1(6) . . ?
F35 C516 C513 115.4(6) . . ?
F35A C516 F34A 104.3(6) . . ?
F35A C516 F36A 105.6(7) . . ?
F35A C516 C513 115.9(5) . . ?
F36 C516 F34 103.9(7) . . ?
F36 C516 C513 113.5(6) . . ?
F36A C516 F34A 103.9(6) . . ?
F36A C516 C513 113.6(6) . . ?
C518 C517 C522 115.0(5) . . ?
C518 C517 B500 122.6(5) . . ?
C522 C517 B500 122.2(4) . . ?
C519 C518 C517 122.3(5) . . ?
C518 C519 C523 119.4(5) . . ?
C520 C519 C518 121.6(5) . . ?
C520 C519 C523 119.1(5) . . ?
C519 C520 C521 117.8(6) . . ?
C520 C521 C522 120.9(6) . . ?
C520 C521 C524 119.6(6) . . ?
C522 C521 C524 119.5(6) . . ?
C521 C522 C517 122.4(5) . . ?
F37 C523 F38 105.6(6) . . ?
F37 C523 F39 109.2(6) . . ?
F37 C523 C519 113.6(5) . . ?
F37A C523 F38A 105.5(6) . . ?
F37A C523 C519 112.8(6) . . ?
F38 C523 C519 109.6(6) . . ?
F38A C523 C519 110.7(6) . . ?
F39 C523 F38 105.5(6) . . ?
F39 C523 C519 112.7(6) . . ?
F39A C523 F37A 107.2(6) . . ?
F39A C523 F38A 107.2(6) . . ?
F39A C523 C519 113.1(6) . . ?
F40 C524 F42 103.9(7) . . ?
F40 C524 C521 112.2(5) . . ?
F41 C524 F40 110.1(8) . . ?
F41 C524 F42 105.1(6) . . ?
F41 C524 C521 113.9(6) . . ?
F42 C524 C521 111.0(7) . . ?
C526 C525 B500 122.2(5) . . ?
C530 C525 C526 114.9(6) . . ?
C530 C525 B500 122.7(5) . . ?
C527 C526 C525 122.2(6) . . ?
C526 C527 C531 119.3(6) . . ?
C528 C527 C526 120.6(7) . . ?
C528 C527 C531 120.0(6) . . ?
C529 C528 C527 118.3(6) . . ?
C528 C529 C530 120.7(6) . . ?
C528 C529 C532 119.4(7) . . ?
C530 C529 C532 119.8(7) . . ?
C525 C530 C529 123.1(6) . . ?
F43 C531 C527 112.2(7) . . ?
F43A C531 F44A 104.5(7) . . ?
F43A C531 C527 112.2(7) . . ?
F44 C531 F43 104.2(7) . . ?
F44 C531 C527 112.3(7) . . ?
F44A C531 C527 111.1(7) . . ?
F45 C531 F43 106.2(7) . . ?
F45 C531 F44 106.6(7) . . ?
F45 C531 C527 114.5(7) . . ?
F45A C531 F43A 107.0(8) . . ?
F45A C531 F44A 105.8(8) . . ?
F45A C531 C527 115.6(7) . . ?
F46 C532 F48 104.8(10) . . ?
F46 C532 C529 112.1(8) . . ?
F47 C532 F46 105.8(8) . . ?
F47 C532 F48 104.6(8) . . ?
F47 C532 C529 116.5(10) . . ?
F48 C532 C529 112.1(6) . . ?
C501 B500 C509 103.9(4) . . ?
C501 B500 C517 112.5(4) . . ?
C517 B500 C509 110.6(5) . . ?
C525 B500 C501 111.9(5) . . ?
C525 B500 C509 112.4(4) . . ?
C525 B500 C517 105.7(4) . . ?
C122 C123 C124 124.7(12) . . ?
C122 C121 C120 139.4(13) . . ?
C127 C128 C129 114.8(10) . . ?
C123 C124 C125 113.3(12) . . ?
C119 C118 C117 112.9(7) . . ?
C119 C120 C121 109.2(11) . . ?
C320 C319 C318 132.7(15) . . ?
C123 C122 C121 141.3(12) . . ?
C128 C127 C126 115.6(12) . . ?
C127 C126 C125 116.6(13) . . ?
C124 C125 C126 106.6(11) . . ?

_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 3.880
_oxdiff_exptl_absorpt_empirical_full_min 0.495
####################################################################### 
# 
# 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_0410abc18s
_database_code_depnum_ccdc_archive 'CCDC 1966920'
loop_
_audit_author_name
_audit_author_address
'Adrian Chaplin'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

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

_vrf_PLAT910_0410abc18s          
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: 
In the context of the data set collected, this is a small number of 
reflections.
See _diffrn_reflns_number and 
_diffrn_reflns_point_group_measured_fraction_full 
;

_vrf_PLAT301_0410abc18s          
; 
PROBLEM: Main Residue  Disorder ..............(Resd  1  )        11% Note
RESPONSE: 
The structure contains a significant degree of disorder. 
See _publ_section_exptl_refinement.
;
#====================================================================

_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C41 H61 N P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C73 H73 B F24 N P2 Rh'
_chemical_formula_weight         1595.98
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.62740(16)
_cell_length_b                   13.36471(14)
_cell_length_c                   39.2179(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.3071(10)
_cell_angle_gamma                90
_cell_volume                     7111.99(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.3450
_cell_measurement_theta_min      2.7230
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_recrystallization_method 
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_special_details           .
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            113645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.002
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6093
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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   -110.00 -56.00   0.30    4.00    --  -23.16 178.00-180.00  180
  2  ω     -8.00 100.00   0.30    4.00    --   24.25  77.00   0.00  360
  3  ω    -48.00  51.00   0.30    4.00    --   24.25 -57.00-150.00  330
  4  ω    -50.00  49.00   0.30    4.00    --   24.25 -37.00 -60.00  330
  5  ω    -47.00  50.20   0.30    4.00    --  -23.16  37.00 120.00  324
  6  ω    -95.00 -69.80   0.30    4.00    --  -23.16 -57.00-150.00   84
  7  ω     -8.00 100.00   0.30    4.00    --   24.25  77.00 150.00  360
;
_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      -0.0238650000
_diffrn_orient_matrix_UB_12      0.0389720000
_diffrn_orient_matrix_UB_13      -0.0098498000
_diffrn_orient_matrix_UB_21      -0.0046097000
_diffrn_orient_matrix_UB_22      -0.0317926000
_diffrn_orient_matrix_UB_23      -0.0145453000
_diffrn_orient_matrix_UB_31      -0.0462789000
_diffrn_orient_matrix_UB_32      -0.0169287000
_diffrn_orient_matrix_UB_33      0.0046279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17587
_reflns_number_total             19935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         19935
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.083
_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)+(0.0358P)²+6.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0901
_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
 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
 C232-F22 \\sim C232-F23 \\sim C232-F24 \\sim C232-F22A \\sim C232-F23A \\sim
C232-F24A
 with sigma of 0.01
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22A-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.01
 C229-F22 \\sim C229-F23 \\sim C229-F24 \\sim C229-F22A \\sim C229-F23A \\sim
C229-F24A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A \\sim F13 \\sim
F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim 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(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(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\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(F22A) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F23A) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F24A) \\sim Ueq: with sigma of 0.007 and sigma for terminal
atoms of 0.014
Uanis(F22) = Uanis(F22A)
Uanis(F24) = Uanis(F24A)
Uanis(F23) = Uanis(F23A)
Uanis(F10A) = Uanis(F10)
Uanis(F11A) = Uanis(F11)
Uanis(F12) = Uanis(F12A)
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 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:
 C107(H10C,H10D), C108(H10A,H10B), C117(H11A,H11B), C118(H11W,H11X), C119(H11I,
 H11J), C120(H12K,H12L), C121(H12C,H12D), C122(H12M,H12N), C123(H12G,H12H),
 C124(H12O,H12P), C125(H12A,H12B), C126(H12Q,H12R), C127(H12I,H12J), C128(H12S,
 H12T), C129(H12E,H12F), C130(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 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:
 C110(H11K,H11L,H11M), C111(H11C,H11D,H11E), C112(H11N,H11O,H11P), C114(H11Q,
 H11R,H11S), C115(H11F,H11G,H11H), C116(H11T,H11U,H11V)
;
_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 0.82689(2) 0.99342(2) 0.38295(2) 0.01668(3) Uani 1 1 d . . . . .
P2 P 0.97947(3) 0.91298(3) 0.38594(2) 0.01878(8) Uani 1 1 d . . . . .
P3 P 0.66215(3) 1.02705(3) 0.37786(2) 0.02061(8) Uani 1 1 d . . . . .
N101 N 0.78461(10) 0.85884(10) 0.40740(3) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.86133(12) 1.06085(12) 0.42807(4) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.85298(14) 1.01897(13) 0.46025(4) 0.0256(3) Uani 1 1 d . . . . .
H5 H 0.8316 0.9517 0.4620 0.031 Uiso 1 1 calc R . . . .
C6 C 0.87588(15) 1.07548(15) 0.48975(5) 0.0317(4) Uani 1 1 d . . . . .
H6 H 0.8712 1.0462 0.5116 0.038 Uiso 1 1 calc R . . . .
C7 C 0.90547(16) 1.17424(15) 0.48734(5) 0.0342(4) Uani 1 1 d . . . . .
H7 H 0.9203 1.2128 0.5075 0.041 Uiso 1 1 calc R . . . .
C8 C 0.91334(14) 1.21650(14) 0.45549(5) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.9332 1.2844 0.4540 0.035 Uiso 1 1 calc R . . . .
C9 C 0.89255(12) 1.16074(12) 0.42553(4) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.89394(12) 1.19899(12) 0.39061(4) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.92106(14) 1.29585(13) 0.38211(5) 0.0295(4) Uani 1 1 d . . . . .
H11 H 0.9441 1.3414 0.3997 0.035 Uiso 1 1 calc R . . . .
C12 C 0.91444(16) 1.32583(14) 0.34824(5) 0.0342(4) Uani 1 1 d . . . . .
H12 H 0.9341 1.3914 0.3425 0.041 Uiso 1 1 calc R . . . .
C13 C 0.87914(15) 1.26006(14) 0.32278(5) 0.0324(4) Uani 1 1 d . . . . .
H13 H 0.8728 1.2813 0.2996 0.039 Uiso 1 1 calc R . . . .
C14 C 0.85277(13) 1.16273(13) 0.33096(4) 0.0256(3) Uani 1 1 d . . . . .
H14 H 0.8288 1.1182 0.3132 0.031 Uiso 1 1 calc R . . . .
C15 C 0.86109(11) 1.12995(12) 0.36480(4) 0.0198(3) Uani 1 1 d . . . . .
C102 C 0.85519(13) 0.80068(12) 0.42412(4) 0.0226(3) Uani 1 1 d . . . . .
C103 C 0.83045(15) 0.72161(13) 0.44452(5) 0.0287(4) Uani 1 1 d . . . . .
H103 H 0.8805 0.6808 0.4558 0.034 Uiso 1 1 calc R . . . .
C104 C 0.73246(15) 0.70248(13) 0.44834(5) 0.0327(4) Uani 1 1 d . . . . .
H104 H 0.7146 0.6488 0.4624 0.039 Uiso 1 1 calc R . . . .
C105 C 0.66087(14) 0.76213(13) 0.43152(5) 0.0304(4) Uani 1 1 d . . . . .
H105 H 0.5932 0.7497 0.4338 0.037 Uiso 1 1 calc R . . . .
C106 C 0.68848(12) 0.84058(12) 0.41121(4) 0.0231(3) Uani 1 1 d . . . . .
C107 C 0.96112(13) 0.83062(13) 0.42243(4) 0.0239(3) Uani 1 1 d . . . . .
H10C H 1.0015 0.7695 0.4207 0.029 Uiso 1 1 calc R . . . .
H10D H 0.9847 0.8654 0.4439 0.029 Uiso 1 1 calc R . . . .
C108 C 0.61183(13) 0.90891(13) 0.39360(5) 0.0277(4) Uani 1 1 d . . . . .
H10A H 0.5626 0.9252 0.4098 0.033 Uiso 1 1 calc R . . . .
H10B H 0.5772 0.8728 0.3740 0.033 Uiso 1 1 calc R . . . .
C109 C 0.99785(12) 0.82380(12) 0.35032(4) 0.0224(3) Uani 1 1 d . . . . .
C110 C 0.91000(14) 0.75154(14) 0.34645(5) 0.0300(4) Uani 1 1 d . . . . .
H11K H 0.9085 0.7120 0.3674 0.045 Uiso 1 1 calc GR . . . .
H11L H 0.9167 0.7067 0.3270 0.045 Uiso 1 1 calc GR . . . .
H11M H 0.8487 0.7898 0.3424 0.045 Uiso 1 1 calc GR . . . .
C111 C 0.99937(15) 0.88364(15) 0.31696(5) 0.0310(4) Uani 1 1 d . . . . .
H11C H 0.9410 0.9267 0.3140 0.046 Uiso 1 1 calc GR . . . .
H11D H 0.9992 0.8374 0.2976 0.046 Uiso 1 1 calc GR . . . .
H11E H 1.0589 0.9251 0.3181 0.046 Uiso 1 1 calc GR . . . .
C112 C 1.09275(14) 0.76302(14) 0.35751(5) 0.0320(4) Uani 1 1 d . . . . .
H11N H 1.1494 0.8085 0.3599 0.048 Uiso 1 1 calc GR . . . .
H11O H 1.0996 0.7168 0.3385 0.048 Uiso 1 1 calc GR . . . .
H11P H 1.0899 0.7249 0.3788 0.048 Uiso 1 1 calc GR . . . .
C113 C 0.59267(13) 1.13058(13) 0.39579(5) 0.0269(3) Uani 1 1 d . . . . .
C114 C 0.61489(17) 1.13218(18) 0.43484(5) 0.0418(5) Uani 1 1 d . . . . .
H11Q H 0.5969 1.0676 0.4443 0.063 Uiso 1 1 calc GR . . . .
H11R H 0.5766 1.1855 0.4445 0.063 Uiso 1 1 calc GR . . . .
H11S H 0.6854 1.1444 0.4407 0.063 Uiso 1 1 calc GR . . . .
C115 C 0.62641(15) 1.22911(14) 0.38060(6) 0.0369(4) Uani 1 1 d . . . . .
H11F H 0.6975 1.2373 0.3863 0.055 Uiso 1 1 calc GR . . . .
H11G H 0.5914 1.2851 0.3901 0.055 Uiso 1 1 calc GR . . . .
H11H H 0.6119 1.2279 0.3557 0.055 Uiso 1 1 calc GR . . . .
C116 C 0.48168(13) 1.11719(15) 0.38654(6) 0.0343(4) Uani 1 1 d . . . . .
H11T H 0.4685 1.1095 0.3617 0.051 Uiso 1 1 calc GR . . . .
H11U H 0.4466 1.1761 0.3941 0.051 Uiso 1 1 calc GR . . . .
H11V H 0.4590 1.0574 0.3980 0.051 Uiso 1 1 calc GR . . . .
C117 C 1.09898(12) 0.97046(13) 0.40007(5) 0.0253(3) Uani 1 1 d . . . . .
H11A H 1.0874 1.0209 0.4177 0.030 Uiso 1 1 calc R . . . .
H11B H 1.1413 0.9178 0.4115 0.030 Uiso 1 1 calc R . . . .
C118 C 1.15827(12) 1.02140(13) 0.37351(5) 0.0259(3) Uani 1 1 d . . . . .
H11W H 1.2247 1.0375 0.3845 0.031 Uiso 1 1 calc R . . . .
H11X H 1.1666 0.9732 0.3548 0.031 Uiso 1 1 calc R . . . .
C119 C 1.11257(13) 1.11692(14) 0.35785(5) 0.0284(4) Uani 1 1 d . . . . .
H11I H 1.1063 1.1664 0.3763 0.034 Uiso 1 1 calc R . . . .
H11J H 1.0454 1.1017 0.3473 0.034 Uiso 1 1 calc R . . . .
C120 C 1.17290(15) 1.16334(15) 0.33068(5) 0.0341(4) Uani 1 1 d . . . . .
H12K H 1.1536 1.2344 0.3276 0.041 Uiso 1 1 calc R . . . .
H12L H 1.2435 1.1617 0.3393 0.041 Uiso 1 1 calc R . . . .
C121 C 1.16036(15) 1.11111(16) 0.29569(5) 0.0346(4) Uani 1 1 d . . . . .
H12C H 1.2136 1.1336 0.2819 0.042 Uiso 1 1 calc R . . . .
H12D H 1.1679 1.0381 0.2992 0.042 Uiso 1 1 calc R . . . .
C122 C 1.06115(16) 1.13138(16) 0.27554(5) 0.0349(4) Uani 1 1 d . . . . .
H12M H 1.0595 1.2018 0.2677 0.042 Uiso 1 1 calc R . . . .
H12N H 1.0082 1.1227 0.2909 0.042 Uiso 1 1 calc R . . . .
C123 C 1.04049(16) 1.06280(17) 0.24450(5) 0.0379(4) Uani 1 1 d . . . . .
H12G H 1.1003 1.0600 0.2320 0.045 Uiso 1 1 calc R . . . .
H12H H 1.0282 0.9944 0.2528 0.045 Uiso 1 1 calc R . . . .
C124 C 0.95364(18) 1.09363(19) 0.21941(5) 0.0434(5) Uani 1 1 d . . . . .
H12O H 0.9461 1.0430 0.2009 0.052 Uiso 1 1 calc R . . . .
H12P H 0.9704 1.1579 0.2088 0.052 Uiso 1 1 calc R . . . .
C125 C 0.85370(17) 1.10601(18) 0.23391(5) 0.0394(5) Uani 1 1 d . . . . .
H12A H 0.8602 1.1578 0.2520 0.047 Uiso 1 1 calc R . . . .
H12B H 0.8054 1.1308 0.2154 0.047 Uiso 1 1 calc R . . . .
C126 C 0.81269(16) 1.01130(17) 0.24886(5) 0.0371(4) Uani 1 1 d . . . . .
H12Q H 0.8522 0.9950 0.2706 0.045 Uiso 1 1 calc R . . . .
H12R H 0.8196 0.9552 0.2328 0.045 Uiso 1 1 calc R . . . .
C127 C 0.70437(16) 1.02098(19) 0.25569(5) 0.0413(5) Uani 1 1 d . . . . .
H12I H 0.6638 1.0256 0.2335 0.050 Uiso 1 1 calc R . . . .
H12J H 0.6957 1.0841 0.2683 0.050 Uiso 1 1 calc R . . . .
C128 C 0.66608(16) 0.93413(19) 0.27627(5) 0.0413(5) Uani 1 1 d . . . . .
H12S H 0.6949 0.8711 0.2684 0.050 Uiso 1 1 calc R . . . .
H12T H 0.5937 0.9297 0.2710 0.050 Uiso 1 1 calc R . . . .
C129 C 0.68878(14) 0.94173(15) 0.31529(5) 0.0292(4) Uani 1 1 d . . . . .
H12E H 0.7599 0.9558 0.3206 0.035 Uiso 1 1 calc R . . . .
H12F H 0.6747 0.8764 0.3257 0.035 Uiso 1 1 calc R . . . .
C130 C 0.62885(13) 1.02366(14) 0.33163(5) 0.0271(3) Uani 1 1 d . . . . .
H13A H 0.5575 1.0096 0.3270 0.033 Uiso 1 1 calc R . . . .
H13B H 0.6425 1.0895 0.3215 0.033 Uiso 1 1 calc R . . . .
F1 F 0.58070(12) 0.36384(15) 0.49557(4) 0.0697(5) Uani 1 1 d . U . . .
F2 F 0.66159(17) 0.49677(12) 0.50142(4) 0.0751(6) Uani 1 1 d . U . . .
F3 F 0.72932(13) 0.36499(17) 0.48476(4) 0.0829(6) Uani 1 1 d . U . . .
F4 F 0.71380(9) 0.62931(9) 0.35568(3) 0.0409(3) Uani 1 1 d . U . . .
F5 F 0.72586(9) 0.47804(11) 0.33830(3) 0.0406(3) Uani 1 1 d . U . . .
F6 F 0.82369(8) 0.53152(10) 0.38054(3) 0.0385(3) Uani 1 1 d . U . . .
F7 F 0.44334(12) 0.83611(14) 0.46768(4) 0.0648(5) Uani 1 1 d . U . . .
F8 F 0.29054(13) 0.81639(12) 0.46695(4) 0.0625(5) Uani 1 1 d . U . . .
F9 F 0.34509(15) 0.94471(9) 0.44368(4) 0.0637(5) Uani 1 1 d . U . . .
F10 F 0.4344(3) 0.8201(3) 0.30349(8) 0.0632(10) Uani 0.5 1 d D U P A 1
F10A F 0.3406(3) 0.9338(2) 0.32073(9) 0.0632(10) Uani 0.5 1 d D U P A 2
F11 F 0.2764(2) 0.8327(3) 0.30225(7) 0.0523(6) Uani 0.5 1 d D U P A 1
F11A F 0.4597(2) 0.8403(3) 0.31203(8) 0.0523(6) Uani 0.5 1 d D U P A 2
F12 F 0.3681(3) 0.9430(2) 0.32537(10) 0.0553(7) Uani 0.5 1 d D U P A 1
F12A F 0.3179(3) 0.7922(2) 0.29465(7) 0.0553(7) Uani 0.5 1 d D U P A 2
F13 F 0.33288(13) 0.20995(11) 0.48100(4) 0.0638(5) Uani 1 1 d . U . . .
F14 F 0.27729(14) 0.15094(9) 0.43347(4) 0.0613(4) Uani 1 1 d . U . . .
F15 F 0.18234(13) 0.17411(11) 0.47295(6) 0.0816(6) Uani 1 1 d . U . . .
F16 F 0.07119(9) 0.60171(9) 0.46799(4) 0.0441(3) Uani 1 1 d . U . . .
F17 F 0.00541(9) 0.56562(11) 0.41830(3) 0.0481(3) Uani 1 1 d . U . . .
F18 F -0.01969(9) 0.47158(9) 0.46073(4) 0.0460(3) Uani 1 1 d . U . . .
F19 F 0.42675(12) 0.18537(10) 0.30097(4) 0.0512(4) Uani 1 1 d . U . . .
F20 F 0.51815(10) 0.30398(12) 0.28627(5) 0.0620(5) Uani 1 1 d . U . . .
F21 F 0.39567(12) 0.25592(11) 0.25252(3) 0.0536(4) Uani 1 1 d . U . . .
F22 F 0.07502(16) 0.5512(2) 0.29715(6) 0.0793(8) Uani 0.855(3) 1 d D U P B 1
F22A F 0.0814(7) 0.4109(8) 0.2605(3) 0.0793(8) Uani 0.145(3) 1 d D U P B 2
F23 F 0.05105(13) 0.40190(15) 0.28140(7) 0.0713(7) Uani 0.855(3) 1 d D U P B 1
F23A F 0.1249(6) 0.5606(7) 0.2667(3) 0.0713(7) Uani 0.145(3) 1 d D U P B 2
F24 F 0.12147(14) 0.5010(2) 0.25044(4) 0.0650(6) Uani 0.855(3) 1 d D U P B 1
F24A F 0.0506(5) 0.4901(11) 0.3042(2) 0.0650(6) Uani 0.145(3) 1 d D U P B 2
C201 C 0.48393(11) 0.48760(11) 0.40113(4) 0.0175(3) Uani 1 1 d . . . . .
C202 C 0.51709(12) 0.45612(12) 0.43434(4) 0.0202(3) Uani 1 1 d . . . . .
H202 H 0.4700 0.4410 0.4500 0.024 Uiso 1 1 calc R . . . .
C203 C 0.61688(13) 0.44635(12) 0.44505(4) 0.0228(3) Uani 1 1 d . . . . .
C204 C 0.68854(13) 0.46849(13) 0.42332(4) 0.0237(3) Uani 1 1 d . . . . .
H204 H 0.7566 0.4603 0.4305 0.028 Uiso 1 1 calc R . . . .
C205 C 0.65768(12) 0.50300(12) 0.39077(4) 0.0214(3) Uani 1 1 d . . . . .
C206 C 0.55807(12) 0.51231(12) 0.38011(4) 0.0198(3) Uani 1 1 d . . . . .
H206 H 0.5394 0.5364 0.3577 0.024 Uiso 1 1 calc R . . . .
C207 C 0.64805(15) 0.41695(16) 0.48126(5) 0.0330(4) Uani 1 1 d . . . . .
C208 C 0.73035(13) 0.53472(15) 0.36655(5) 0.0283(4) Uani 1 1 d . . . . .
C209 C 0.36084(11) 0.63019(11) 0.38554(4) 0.0178(3) Uani 1 1 d . . . . .
C210 C 0.36069(11) 0.68720(11) 0.41561(4) 0.0186(3) Uani 1 1 d . . . . .
H210 H 0.3614 0.6537 0.4370 0.022 Uiso 1 1 calc R . . . .
C211 C 0.35951(12) 0.79142(12) 0.41507(4) 0.0197(3) Uani 1 1 d . . . . .
C212 C 0.35975(12) 0.84322(12) 0.38438(4) 0.0216(3) Uani 1 1 d . . . . .
H212 H 0.3584 0.9143 0.3839 0.026 Uiso 1 1 calc R . . . .
C213 C 0.36208(11) 0.78852(12) 0.35457(4) 0.0212(3) Uani 1 1 d D . . . .
C214 C 0.36250(11) 0.68432(12) 0.35508(4) 0.0203(3) Uani 1 1 d . . . . .
H214 H 0.3640 0.6490 0.3341 0.024 Uiso 1 1 calc R . . . .
C215 C 0.35974(14) 0.84769(13) 0.44813(5) 0.0276(4) Uani 1 1 d . . . . .
C216 C 0.36408(14) 0.84150(14) 0.32103(5) 0.0317(4) Uani 1 1 d D . . . .
C217 C 0.29151(11) 0.45974(11) 0.41242(4) 0.0180(3) Uani 1 1 d . . . . .
C218 C 0.30250(12) 0.36149(12) 0.42467(4) 0.0205(3) Uani 1 1 d . . . . .
H218 H 0.3578 0.3237 0.4191 0.025 Uiso 1 1 calc R . . . .
C219 C 0.23570(13) 0.31739(12) 0.44466(4) 0.0221(3) Uani 1 1 d . . . . .
C220 C 0.15229(12) 0.36860(12) 0.45279(4) 0.0224(3) Uani 1 1 d . . . . .
H220 H 0.1065 0.3387 0.4665 0.027 Uiso 1 1 calc R . . . .
C221 C 0.13838(12) 0.46479(12) 0.44015(4) 0.0203(3) Uani 1 1 d . . . . .
C222 C 0.20667(12) 0.50938(11) 0.42063(4) 0.0192(3) Uani 1 1 d . . . . .
H222 H 0.1951 0.5758 0.4126 0.023 Uiso 1 1 calc R . . . .
C223 C 0.25577(15) 0.21315(13) 0.45765(5) 0.0302(4) Uani 1 1 d . . . . .
C224 C 0.04976(13) 0.52460(13) 0.44701(5) 0.0262(3) Uani 1 1 d . . . . .
C225 C 0.33791(12) 0.45822(12) 0.34963(4) 0.0187(3) Uani 1 1 d . . . . .
C226 C 0.39340(12) 0.38858(12) 0.33329(4) 0.0205(3) Uani 1 1 d . . . . .
H226 H 0.4552 0.3677 0.3442 0.025 Uiso 1 1 calc R . . . .
C227 C 0.36078(13) 0.34840(12) 0.30128(4) 0.0220(3) Uani 1 1 d . . . . .
C228 C 0.27138(13) 0.37612(13) 0.28455(4) 0.0242(3) Uani 1 1 d . . . . .
H228 H 0.2495 0.3491 0.2628 0.029 Uiso 1 1 calc R . . . .
C229 C 0.21425(12) 0.44477(12) 0.30057(4) 0.0223(3) Uani 1 1 d D . . . .
C230 C 0.24636(12) 0.48416(12) 0.33226(4) 0.0210(3) Uani 1 1 d . . . . .
H230 H 0.2053 0.5303 0.3427 0.025 Uiso 1 1 calc R . . . .
C231 C 0.42483(15) 0.27398(14) 0.28522(5) 0.0303(4) Uani 1 1 d . . . . .
C232 C 0.11676(14) 0.47550(14) 0.28278(5) 0.0302(4) Uani 1 1 d D . . . .
B200 B 0.36874(13) 0.50758(13) 0.38738(4) 0.0173(3) 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 2.3340(4) . ?
Rh1 P3 2.2801(4) . ?
Rh1 N101 2.1421(13) . ?
Rh1 C4 2.0025(16) . ?
Rh1 C15 2.0284(16) . ?
P2 C107 1.8407(17) . ?
P2 C109 1.8709(17) . ?
P2 C117 1.8391(18) . ?
P3 C108 1.8500(18) . ?
P3 C113 1.8516(17) . ?
P3 C130 1.8283(18) . ?
N101 C102 1.357(2) . ?
N101 C106 1.354(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.408(2) . ?
C5 C6 1.393(2) . ?
C6 C7 1.386(3) . ?
C7 C8 1.384(3) . ?
C8 C9 1.398(2) . ?
C9 C10 1.464(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.411(2) . ?
C11 C12 1.383(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.395(2) . ?
C14 C15 1.392(2) . ?
C102 C103 1.386(2) . ?
C102 C107 1.505(2) . ?
C103 C104 1.381(3) . ?
C104 C105 1.380(3) . ?
C105 C106 1.390(2) . ?
C106 C108 1.506(2) . ?
C109 C110 1.535(2) . ?
C109 C111 1.535(2) . ?
C109 C112 1.531(2) . ?
C113 C114 1.534(3) . ?
C113 C115 1.533(3) . ?
C113 C116 1.533(3) . ?
C117 C118 1.535(2) . ?
C118 C119 1.524(3) . ?
C119 C120 1.536(3) . ?
C120 C121 1.535(3) . ?
C121 C122 1.526(3) . ?
C122 C123 1.529(3) . ?
C123 C124 1.524(3) . ?
C124 C125 1.533(3) . ?
C125 C126 1.523(3) . ?
C126 C127 1.530(3) . ?
C127 C128 1.533(3) . ?
C128 C129 1.536(3) . ?
C129 C130 1.541(3) . ?
F1 C207 1.325(2) . ?
F2 C207 1.330(3) . ?
F3 C207 1.304(2) . ?
F4 C208 1.346(2) . ?
F5 C208 1.339(2) . ?
F6 C208 1.339(2) . ?
F7 C215 1.322(2) . ?
F8 C215 1.318(2) . ?
F9 C215 1.321(2) . ?
F10 C216 1.263(3) . ?
F10A C216 1.274(3) . ?
F11 C216 1.349(3) . ?
F11A C216 1.382(3) . ?
F12 C216 1.367(3) . ?
F12A C216 1.334(3) . ?
F13 C223 1.329(2) . ?
F14 C223 1.315(2) . ?
F15 C223 1.321(2) . ?
F16 C224 1.334(2) . ?
F17 C224 1.344(2) . ?
F18 C224 1.335(2) . ?
F19 C231 1.335(2) . ?
F20 C231 1.330(2) . ?
F21 C231 1.329(2) . ?
F22 C232 1.313(2) . ?
F22A C232 1.290(5) . ?
F23 C232 1.328(2) . ?
F23A C232 1.310(5) . ?
F24 C232 1.320(2) . ?
F24A C232 1.304(5) . ?
C201 C202 1.403(2) . ?
C201 C206 1.401(2) . ?
C201 B200 1.634(2) . ?
C202 C203 1.392(2) . ?
C203 C204 1.386(2) . ?
C203 C207 1.497(2) . ?
C204 C205 1.385(2) . ?
C205 C206 1.389(2) . ?
C205 C208 1.496(2) . ?
C209 C210 1.404(2) . ?
C209 C214 1.399(2) . ?
C209 B200 1.643(2) . ?
C210 C211 1.393(2) . ?
C211 C212 1.389(2) . ?
C211 C215 1.499(2) . ?
C212 C213 1.382(2) . ?
C213 C214 1.393(2) . ?
C213 C216 1.496(2) . ?
C217 C218 1.402(2) . ?
C217 C222 1.396(2) . ?
C217 B200 1.634(2) . ?
C218 C219 1.387(2) . ?
C219 C220 1.389(2) . ?
C219 C223 1.500(2) . ?
C220 C221 1.385(2) . ?
C221 C222 1.392(2) . ?
C221 C224 1.493(2) . ?
C225 C226 1.392(2) . ?
C225 C230 1.408(2) . ?
C225 B200 1.640(2) . ?
C226 C227 1.399(2) . ?
C227 C228 1.380(2) . ?
C227 C231 1.500(2) . ?
C228 C229 1.390(2) . ?
C229 C230 1.383(2) . ?
C229 C232 1.500(2) . ?

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 163.848(16) . . ?
N101 Rh1 P2 82.30(4) . . ?
N101 Rh1 P3 84.33(4) . . ?
C4 Rh1 P2 91.60(5) . . ?
C4 Rh1 P3 97.87(5) . . ?
C4 Rh1 N101 91.89(6) . . ?
C4 Rh1 C15 82.10(7) . . ?
C15 Rh1 P2 101.51(4) . . ?
C15 Rh1 P3 92.77(5) . . ?
C15 Rh1 N101 172.93(6) . . ?
C107 P2 Rh1 97.48(6) . . ?
C107 P2 C109 103.70(8) . . ?
C109 P2 Rh1 115.85(6) . . ?
C117 P2 Rh1 125.64(6) . . ?
C117 P2 C107 101.30(8) . . ?
C117 P2 C109 108.36(8) . . ?
C108 P3 Rh1 101.24(6) . . ?
C108 P3 C113 107.02(8) . . ?
C113 P3 Rh1 130.39(6) . . ?
C130 P3 Rh1 103.53(6) . . ?
C130 P3 C108 104.13(9) . . ?
C130 P3 C113 107.84(8) . . ?
C102 N101 Rh1 119.29(11) . . ?
C106 N101 Rh1 120.24(11) . . ?
C106 N101 C102 119.53(14) . . ?
C5 C4 Rh1 125.93(12) . . ?
C5 C4 C9 119.68(15) . . ?
C9 C4 Rh1 114.33(12) . . ?
C6 C5 C4 120.22(17) . . ?
C7 C6 C5 120.27(18) . . ?
C8 C7 C6 119.83(17) . . ?
C7 C8 C9 120.96(17) . . ?
C4 C9 C10 115.32(14) . . ?
C8 C9 C4 119.02(16) . . ?
C8 C9 C10 125.53(16) . . ?
C11 C10 C9 125.04(16) . . ?
C11 C10 C15 120.59(16) . . ?
C15 C10 C9 114.32(14) . . ?
C12 C11 C10 120.21(17) . . ?
C11 C12 C13 119.80(17) . . ?
C12 C13 C14 120.44(18) . . ?
C15 C14 C13 120.84(17) . . ?
C10 C15 Rh1 113.86(11) . . ?
C14 C15 Rh1 128.05(13) . . ?
C14 C15 C10 118.05(15) . . ?
N101 C102 C103 121.08(16) . . ?
N101 C102 C107 117.78(14) . . ?
C103 C102 C107 120.91(16) . . ?
C104 C103 C102 119.54(17) . . ?
C105 C104 C103 119.29(17) . . ?
C104 C105 C106 119.54(17) . . ?
N101 C106 C105 121.01(16) . . ?
N101 C106 C108 118.50(15) . . ?
C105 C106 C108 120.48(16) . . ?
C102 C107 P2 113.13(12) . . ?
C106 C108 P3 114.06(12) . . ?
C110 C109 P2 108.51(11) . . ?
C110 C109 C111 108.39(15) . . ?
C111 C109 P2 108.54(12) . . ?
C112 C109 P2 111.69(12) . . ?
C112 C109 C110 108.80(14) . . ?
C112 C109 C111 110.83(15) . . ?
C114 C113 P3 109.21(13) . . ?
C115 C113 P3 108.18(12) . . ?
C115 C113 C114 109.72(17) . . ?
C116 C113 P3 110.54(13) . . ?
C116 C113 C114 109.71(16) . . ?
C116 C113 C115 109.46(16) . . ?
C118 C117 P2 119.20(12) . . ?
C119 C118 C117 115.06(14) . . ?
C118 C119 C120 113.13(15) . . ?
C121 C120 C119 114.46(16) . . ?
C122 C121 C120 113.72(17) . . ?
C121 C122 C123 113.26(17) . . ?
C124 C123 C122 115.26(19) . . ?
C123 C124 C125 116.95(17) . . ?
C126 C125 C124 115.06(19) . . ?
C125 C126 C127 113.05(19) . . ?
C126 C127 C128 114.2(2) . . ?
C127 C128 C129 115.31(17) . . ?
C128 C129 C130 113.32(17) . . ?
C129 C130 P3 109.74(12) . . ?
C202 C201 B200 124.90(14) . . ?
C206 C201 C202 115.40(14) . . ?
C206 C201 B200 119.37(13) . . ?
C203 C202 C201 122.00(15) . . ?
C202 C203 C207 119.64(16) . . ?
C204 C203 C202 121.25(15) . . ?
C204 C203 C207 119.02(16) . . ?
C205 C204 C203 117.80(15) . . ?
C204 C205 C206 120.82(15) . . ?
C204 C205 C208 121.15(15) . . ?
C206 C205 C208 118.00(15) . . ?
C205 C206 C201 122.66(15) . . ?
F1 C207 F2 103.96(19) . . ?
F1 C207 C203 113.29(16) . . ?
F2 C207 C203 111.40(16) . . ?
F3 C207 F1 106.56(19) . . ?
F3 C207 F2 107.15(19) . . ?
F3 C207 C203 113.80(17) . . ?
F4 C208 C205 111.46(15) . . ?
F5 C208 F4 106.01(15) . . ?
F5 C208 C205 112.52(15) . . ?
F6 C208 F4 106.54(15) . . ?
F6 C208 F5 106.86(15) . . ?
F6 C208 C205 112.98(15) . . ?
C210 C209 B200 120.63(13) . . ?
C214 C209 C210 115.98(14) . . ?
C214 C209 B200 123.17(14) . . ?
C211 C210 C209 122.06(14) . . ?
C210 C211 C215 119.31(14) . . ?
C212 C211 C210 120.71(15) . . ?
C212 C211 C215 119.98(15) . . ?
C213 C212 C211 118.14(15) . . ?
C212 C213 C214 121.16(14) . . ?
C212 C213 C216 119.81(15) . . ?
C214 C213 C216 119.04(15) . . ?
C213 C214 C209 121.94(15) . . ?
F7 C215 C211 112.08(15) . . ?
F8 C215 F7 105.10(17) . . ?
F8 C215 F9 106.15(17) . . ?
F8 C215 C211 112.39(15) . . ?
F9 C215 F7 107.64(17) . . ?
F9 C215 C211 112.97(15) . . ?
F10 C216 F11 111.2(3) . . ?
F10 C216 F12 105.6(3) . . ?
F10 C216 C213 116.6(2) . . ?
F10A C216 F11A 104.5(3) . . ?
F10A C216 F12A 111.8(3) . . ?
F10A C216 C213 116.2(2) . . ?
F11 C216 F12 100.2(2) . . ?
F11 C216 C213 110.58(18) . . ?
F11A C216 C213 108.3(2) . . ?
F12 C216 C213 111.3(2) . . ?
F12A C216 F11A 100.7(2) . . ?
F12A C216 C213 113.72(18) . . ?
C218 C217 B200 121.21(14) . . ?
C222 C217 C218 115.50(14) . . ?
C222 C217 B200 123.07(14) . . ?
C219 C218 C217 122.49(15) . . ?
C218 C219 C220 120.96(15) . . ?
C218 C219 C223 118.57(15) . . ?
C220 C219 C223 120.47(15) . . ?
C221 C220 C219 117.59(15) . . ?
C220 C221 C222 121.19(15) . . ?
C220 C221 C224 121.24(15) . . ?
C222 C221 C224 117.57(15) . . ?
C221 C222 C217 122.23(14) . . ?
F13 C223 C219 111.82(16) . . ?
F14 C223 F13 105.18(17) . . ?
F14 C223 F15 107.86(18) . . ?
F14 C223 C219 112.83(15) . . ?
F15 C223 F13 104.99(18) . . ?
F15 C223 C219 113.53(16) . . ?
F16 C224 F17 104.90(15) . . ?
F16 C224 F18 106.52(15) . . ?
F16 C224 C221 112.96(15) . . ?
F17 C224 C221 112.08(15) . . ?
F18 C224 F17 105.87(15) . . ?
F18 C224 C221 113.83(15) . . ?
C226 C225 C230 115.86(14) . . ?
C226 C225 B200 125.44(14) . . ?
C230 C225 B200 118.65(14) . . ?
C225 C226 C227 121.90(15) . . ?
C226 C227 C231 118.84(15) . . ?
C228 C227 C226 121.11(15) . . ?
C228 C227 C231 120.05(15) . . ?
C227 C228 C229 117.96(15) . . ?
C228 C229 C232 118.64(15) . . ?
C230 C229 C228 120.90(15) . . ?
C230 C229 C232 120.46(15) . . ?
C229 C230 C225 122.25(15) . . ?
F19 C231 C227 112.41(15) . . ?
F20 C231 F19 105.98(18) . . ?
F20 C231 C227 112.26(15) . . ?
F21 C231 F19 106.07(16) . . ?
F21 C231 F20 106.51(17) . . ?
F21 C231 C227 113.08(16) . . ?
F22 C232 F23 105.7(2) . . ?
F22 C232 F24 105.97(19) . . ?
F22 C232 C229 114.30(15) . . ?
F22A C232 F23A 107.3(5) . . ?
F22A C232 F24A 107.5(5) . . ?
F22A C232 C229 113.0(4) . . ?
F23 C232 C229 112.40(16) . . ?
F23A C232 C229 110.5(4) . . ?
F24 C232 F23 104.16(18) . . ?
F24 C232 C229 113.44(17) . . ?
F24A C232 F23A 106.0(5) . . ?
F24A C232 C229 112.1(4) . . ?
C201 B200 C209 103.56(12) . . ?
C201 B200 C217 112.98(12) . . ?
C201 B200 C225 112.96(13) . . ?
C217 B200 C209 111.92(13) . . ?
C217 B200 C225 105.04(12) . . ?
C225 B200 C209 110.56(12) . . ?

_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 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.791
