# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PPBH3
_database_code_depnum_ccdc_archive 'CCDC 2301466'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

_chemical_name_systematic        ?
_chemical_name_common            diphosphene
_chemical_melting_point          '137 \%C, decomp.'
_chemical_formula_moiety         'C45 H64 B P3'
_chemical_formula_sum            'C45 H64 B P3'
_chemical_formula_weight         708.68

#==============================================================================

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.875(4)
_cell_length_b                   12.159(4)
_cell_length_c                   19.275(7)
_cell_angle_alpha                102.317(4)
_cell_angle_beta                 101.497(4)
_cell_angle_gamma                100.4456(13)
_cell_volume                     2154.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5024
_cell_measurement_theta_min      3.0959
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

#==============================================================================

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22513
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             9741
_reflns_number_gt                7426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9741
_refine_ls_number_parameters     526
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.049

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.28213(4) 0.03635(4) 0.25111(2) 0.02450(11) Uani 1 1 d . . . . .
P1 P 0.31013(4) -0.12028(4) 0.20036(2) 0.02492(11) Uani 1 1 d . . . . .
P3 P 0.59847(4) -0.18793(4) 0.39732(2) 0.02262(14) Uani 0.8957(14) 1 d . . P A
1
C28 C 0.35432(15) 0.12403(13) 0.19290(8) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.24176(15) -0.21124(13) 0.25788(8) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.31723(15) -0.18927(13) 0.33150(8) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.54257(15) 0.18138(13) 0.13557(8) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.6406 0.1951 0.1359 0.028 Uiso 1 1 calc R U . . .
C32 C 0.30710(16) 0.18259(13) 0.07991(8) 0.0239(3) Uani 1 1 d . . . . .
H32 H 0.2421 0.1978 0.0416 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4648(2) -0.1102(2) 0.36347(15) 0.0203(5) Uani 0.8957(14) 1 d . . P A 1
H7 H 0.4614 -0.0467 0.4044 0.024 Uiso 0.8957(14) 1 calc R U P A 1
H7A H 0.4945 -0.0750 0.3254 0.024 Uiso 0.8957(14) 1 calc R U P A 1
C5 C 0.07113(16) -0.36163(13) 0.27949(8) 0.0254(3) Uani 1 1 d . . . . .
H5 H -0.0117 -0.4231 0.2614 0.030 Uiso 1 1 calc R U . . .
C33 C 0.25736(15) 0.15280(13) 0.13763(8) 0.0230(3) Uani 1 1 d . . . . .
C4 C 0.13895(15) -0.33430(13) 0.35358(8) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.26221(15) -0.24833(13) 0.37845(8) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.3112 -0.2286 0.4287 0.028 Uiso 1 1 calc R U . . .
C29 C 0.50138(15) 0.15207(12) 0.19615(8) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.76536(17) -0.10256(17) 0.39158(12) 0.0220(4) Uani 0.8957(14) 1 d . . P
A 1
C31 C 0.44739(16) 0.19123(13) 0.07546(8) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.08066(16) -0.40507(13) 0.40278(8) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.11763(16) -0.30405(14) 0.23027(8) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.8172(2) 0.00989(19) 0.43722(12) 0.0266(4) Uani 0.8957(14) 1 d . . P A 1
H19 H 0.7645 0.0407 0.4696 0.032 Uiso 0.8957(14) 1 calc R U P A 1
C34 C 0.62337(15) 0.15907(14) 0.26236(8) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.58034(17) 0.17542(14) 0.33544(8) 0.0287(4) Uani 1 1 d . . . . .
H35 H 0.5099 0.1065 0.3342 0.043 Uiso 1 1 calc R U . . .
H35A H 0.5393 0.2433 0.3433 0.043 Uiso 1 1 calc R U . . .
H35B H 0.6644 0.1870 0.3755 0.043 Uiso 1 1 calc R U . . .
C23 C 0.16480(19) -0.35724(16) 0.48282(9) 0.0343(4) Uani 1 1 d . . . . .
H23 H 0.2638 -0.3625 0.4869 0.051 Uiso 1 1 calc R U . . .
H23A H 0.1230 -0.4025 0.5130 0.051 Uiso 1 1 calc R U . . .
H23B H 0.1615 -0.2761 0.4999 0.051 Uiso 1 1 calc R U . . .
C22 C 0.09419(19) -0.53036(15) 0.37610(10) 0.0363(4) Uani 1 1 d . . . . .
H22 H 0.0392 -0.5629 0.3251 0.055 Uiso 1 1 calc R U . . .
H22A H 0.0576 -0.5770 0.4069 0.055 Uiso 1 1 calc R U . . .
H22B H 0.1944 -0.5309 0.3793 0.055 Uiso 1 1 calc R U . . .
C21 C -0.07554(17) -0.40296(16) 0.39807(10) 0.0330(4) Uani 1 1 d . . . . .
H21 H -0.0827 -0.3234 0.4174 0.049 Uiso 1 1 calc R U . . .
H21A H -0.1138 -0.4525 0.4270 0.049 Uiso 1 1 calc R U . . .
H21B H -0.1300 -0.4316 0.3468 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8457(2) -0.14616(17) 0.34564(12) 0.0282(4) Uani 0.8957(14) 1 d . . P A
1
H15 H 0.8124 -0.2225 0.3145 0.034 Uiso 0.8957(14) 1 calc R U P A 1
C18 C 0.9453(3) 0.0761(2) 0.43511(15) 0.0308(6) Uani 0.8957(14) 1 d . . P A 1
H18 H 0.9797 0.1525 0.4660 0.037 Uiso 0.8957(14) 1 calc R U P A 1
C36 C 0.68671(17) 0.05244(15) 0.24807(9) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.7652 0.0590 0.2900 0.046 Uiso 1 1 calc R U . . .
H36A H 0.7222 0.0479 0.2038 0.046 Uiso 1 1 calc R U . . .
H36B H 0.6131 -0.0176 0.2413 0.046 Uiso 1 1 calc R U . . .
C42 C 0.10510(16) 0.16195(15) 0.14252(9) 0.0308(4) Uani 1 1 d . . . . .
C17 C 1.0237(3) 0.0325(3) 0.3887(2) 0.0328(7) Uani 0.8957(14) 1 d . . P A 1
H17 H 1.1108 0.0790 0.3870 0.039 Uiso 0.8957(14) 1 calc R U P A 1
C38 C 0.49524(17) 0.22096(15) 0.00935(8) 0.0295(4) Uani 1 1 d . . . . .
C24 C 0.0378(2) -0.34845(15) 0.14861(9) 0.0369(4) Uani 1 1 d . . . . .
C37 C 0.74209(17) 0.26713(15) 0.27370(9) 0.0355(4) Uani 1 1 d . . . . .
H37 H 0.8171 0.2742 0.3173 0.053 Uiso 1 1 calc R U . . .
H37A H 0.7029 0.3361 0.2803 0.053 Uiso 1 1 calc R U . . .
H37B H 0.7818 0.2599 0.2307 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0220(2) -0.25464(18) 0.12024(11) 0.0531(6) Uani 1 1 d . . . . .
H25 H -0.0826 -0.2255 0.1508 0.080 Uiso 1 1 calc R U . . .
H25A H -0.0782 -0.2872 0.0695 0.080 Uiso 1 1 calc R U . . .
H25B H 0.0565 -0.1910 0.1222 0.080 Uiso 1 1 calc R U . . .
C16 C 0.9749(3) -0.0784(2) 0.34502(15) 0.0334(6) Uani 0.8957(14) 1 d . . P A 1
H16 H 1.0299 -0.1093 0.3140 0.040 Uiso 0.8957(14) 1 calc R U P A 1
C8 C 0.55530(18) -0.32299(15) 0.32704(10) 0.0277(4) Uani 0.8957(14) 1 d . . P A
1
C13 C 0.5256(2) -0.42617(18) 0.34651(14) 0.0378(5) Uani 0.8957(14) 1 d . . P A
1
H13 H 0.5341 -0.4256 0.3966 0.045 Uiso 0.8957(14) 1 calc R U P A 1
C26 C -0.0890(2) -0.45177(17) 0.13429(10) 0.0457(5) Uani 1 1 d . . . . .
H26 H -0.1585 -0.4277 0.1605 0.069 Uiso 1 1 calc R U . . .
H26A H -0.0556 -0.5146 0.1516 0.069 Uiso 1 1 calc R U . . .
H26B H -0.1337 -0.4789 0.0816 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1396(2) -0.39253(18) 0.10407(10) 0.0542(6) Uani 1 1 d . . . . .
H27 H 0.0901 -0.4200 0.0520 0.081 Uiso 1 1 calc R U . . .
H27A H 0.1712 -0.4563 0.1210 0.081 Uiso 1 1 calc R U . . .
H27B H 0.2222 -0.3293 0.1109 0.081 Uiso 1 1 calc R U . . .
C44 C 0.00242(17) 0.04426(17) 0.12712(11) 0.0427(5) Uani 1 1 d . . . . .
H44 H 0.0071 -0.0057 0.0809 0.064 Uiso 1 1 calc R U . . .
H44A H -0.0946 0.0548 0.1235 0.064 Uiso 1 1 calc R U . . .
H44B H 0.0289 0.0082 0.1671 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1117(2) 0.23675(18) 0.21879(11) 0.0470(5) Uani 1 1 d . . . . .
H45 H 0.0158 0.2444 0.2219 0.070 Uiso 1 1 calc R U . . .
H45A H 0.1730 0.3136 0.2268 0.070 Uiso 1 1 calc R U . . .
H45B H 0.1504 0.1999 0.2563 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5418(4) -0.3248(3) 0.2535(2) 0.0371(9) Uani 0.8957(14) 1 d . . P A 1
H9 H 0.5594 -0.2543 0.2394 0.044 Uiso 0.8957(14) 1 calc R U P A 1
C43 C 0.04065(19) 0.22377(19) 0.08698(12) 0.0476(5) Uani 1 1 d . . . . .
H43 H 0.0223 0.1743 0.0372 0.071 Uiso 1 1 calc R U . . .
H43A H 0.1073 0.2969 0.0919 0.071 Uiso 1 1 calc R U . . .
H43B H -0.0488 0.2395 0.0965 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6477(2) 0.2138(3) 0.01134(12) 0.0475(7) Uani 0.869(4) 1 d . . P B 1
H39 H 0.6585 0.1361 0.0141 0.071 Uiso 0.869(4) 1 calc R U P B 1
H39A H 0.7116 0.2713 0.0544 0.071 Uiso 0.869(4) 1 calc R U P B 1
H39B H 0.6716 0.2292 -0.0332 0.071 Uiso 0.869(4) 1 calc R U P B 1
B1 B 0.6129(2) -0.2046(3) 0.49542(13) 0.0360(5) Uani 0.8957(14) 1 d . . P A 1
H1 H 0.5142(13) -0.2655(12) 0.4970(2) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
H1A H 0.6251(15) -0.1178(11) 0.5338(5) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
H1B H 0.7078(14) -0.2401(12) 0.5126(4) 0.054 Uiso 0.8957(14) 1 calc R U P A 1
C40 C 0.4841(3) 0.34651(19) 0.00973(13) 0.0480(7) Uani 0.869(4) 1 d . . P B 1
H40 H 0.5497 0.4002 0.0539 0.072 Uiso 0.869(4) 1 calc R U P B 1
H40A H 0.3867 0.3535 0.0093 0.072 Uiso 0.869(4) 1 calc R U P B 1
H40B H 0.5090 0.3653 -0.0338 0.072 Uiso 0.869(4) 1 calc R U P B 1
C41 C 0.3992(2) 0.1401(2) -0.06139(10) 0.0404(6) Uani 0.869(4) 1 d . . P B 1
H41 H 0.4274 0.1628 -0.1032 0.061 Uiso 0.869(4) 1 calc R U P B 1
H41A H 0.3005 0.1447 -0.0635 0.061 Uiso 0.869(4) 1 calc R U P B 1
H41B H 0.4077 0.0605 -0.0632 0.061 Uiso 0.869(4) 1 calc R U P B 1
C12 C 0.4830(2) -0.53112(18) 0.29266(16) 0.0513(6) Uani 0.8957(14) 1 d . . P A
1
H12 H 0.4616 -0.6017 0.3063 0.062 Uiso 0.8957(14) 1 calc R U P A 1
C10 C 0.5022(2) -0.4310(2) 0.20035(13) 0.0485(6) Uani 0.8957(14) 1 d . . P A 1
H10 H 0.4962 -0.4325 0.1503 0.058 Uiso 0.8957(14) 1 calc R U P A 1
C11 C 0.4719(2) -0.53334(19) 0.22029(15) 0.0533(6) Uani 0.8957(14) 1 d . . P A
1
H11 H 0.4433 -0.6052 0.1840 0.064 Uiso 0.8957(14) 1 calc R U P A 1
P4 P 0.5908(5) -0.2301(4) 0.3357(2) 0.0341(14) Uiso 0.1043(14) 1 d . . P A 2
C48 C 0.5989(17) 0.3313(13) 0.0328(9) 0.045(4) Uiso 0.131(4) 1 d . . P B 2
H48 H 0.5621 0.3893 0.0625 0.068 Uiso 0.131(4) 1 calc R U P B 2
H48A H 0.6167 0.3563 -0.0103 0.068 Uiso 0.131(4) 1 calc R U P B 2
H48B H 0.6878 0.3228 0.0621 0.068 Uiso 0.131(4) 1 calc R U P B 2
C47 C 0.5873(19) 0.1223(16) -0.0171(9) 0.052(5) Uiso 0.131(4) 1 d . . P B 2
H47 H 0.6238 0.1380 -0.0586 0.078 Uiso 0.131(4) 1 calc R U P B 2
H47A H 0.5247 0.0446 -0.0319 0.078 Uiso 0.131(4) 1 calc R U P B 2
H47B H 0.6670 0.1271 0.0238 0.078 Uiso 0.131(4) 1 calc R U P B 2
C46 C 0.378(2) 0.2160(19) -0.0548(10) 0.060(5) Uiso 0.131(4) 1 d . . P B 2
H46 H 0.3361 0.2827 -0.0433 0.090 Uiso 0.131(4) 1 calc R U P B 2
H46A H 0.3051 0.1443 -0.0653 0.090 Uiso 0.131(4) 1 calc R U P B 2
H46B H 0.4167 0.2179 -0.0977 0.090 Uiso 0.131(4) 1 calc R U P B 2
C50 C 0.7612(12) -0.1273(12) 0.3623(7) 0.020(3) Uiso 0.1043(14) 1 d G U P A 2
C51 C 0.8499(16) -0.1546(11) 0.3168(7) 0.024(3) Uiso 0.1043(14) 1 d G U P A 2
H51 H 0.8204 -0.2238 0.2783 0.028 Uiso 0.1043(14) 1 calc R U P A 2
C52 C 0.9816(16) -0.0807(17) 0.3277(10) 0.015(4) Uiso 0.1043(14) 1 d G U P A 2
H52 H 1.0423 -0.0993 0.2966 0.018 Uiso 0.1043(14) 1 calc R U P A 2
C53 C 1.0248(18) 0.0206(17) 0.3841(13) 0.021(5) Uiso 0.1043(14) 1 d G U P A 2
H53 H 1.1148 0.0712 0.3915 0.026 Uiso 0.1043(14) 1 calc R U P A 2
C54 C 0.936(2) 0.0479(14) 0.4295(11) 0.027(4) Uiso 0.1043(14) 1 d G U P A 2
H54 H 0.9655 0.1172 0.4680 0.032 Uiso 0.1043(14) 1 calc R U P A 2
C55 C 0.8043(16) -0.0260(14) 0.4186(8) 0.020(4) Uiso 0.1043(14) 1 d G U P A 2
H55 H 0.7437 -0.0073 0.4497 0.024 Uiso 0.1043(14) 1 calc R U P A 2
C56 C 0.5869(18) -0.3014(15) 0.4089(9) 0.036(4) Uiso 0.1043(14) 1 d . . P A 2
C57 C 0.535(2) -0.4200(17) 0.3889(11) 0.037(4) Uiso 0.1043(14) 1 d . . P A 2
H57 H 0.5013 -0.4607 0.3386 0.044 Uiso 0.1043(14) 1 calc R U P A 2
C58 C 0.533(2) -0.4803(18) 0.4441(11) 0.049(5) Uiso 0.1043(14) 1 d . . P A 2
H58 H 0.4997 -0.5621 0.4310 0.058 Uiso 0.1043(14) 1 calc R U P A 2
C59 C 0.579(2) -0.4225(19) 0.5140(12) 0.057(5) Uiso 0.1043(14) 1 d . . P A 2
H59 H 0.5703 -0.4618 0.5511 0.068 Uiso 0.1043(14) 1 calc R U P A 2
C60 C 0.634(3) -0.313(2) 0.5316(14) 0.066(6) Uiso 0.1043(14) 1 d . . P A 2
H60 H 0.6659 -0.2732 0.5821 0.079 Uiso 0.1043(14) 1 calc R U P A 2
C61 C 0.648(3) -0.249(3) 0.4771(15) 0.065(8) Uiso 0.1043(14) 1 d . . P A 2
H61 H 0.7009 -0.1706 0.4908 0.078 Uiso 0.1043(14) 1 calc R U P A 2
B2 B 0.546(4) -0.345(3) 0.240(2) 0.028(8) Uiso 0.1043(14) 1 d . . P A 2
H2A H 0.442(11) -0.409(8) 0.232(3) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
H2B H 0.635(11) -0.393(8) 0.238(3) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
H2C H 0.537(12) -0.299(6) 0.194(4) 0.042 Uiso 0.1043(14) 1 calc R U P A 2
C49 C 0.476(3) -0.131(3) 0.3471(16) 0.035(8) Uiso 0.1043(14) 1 d . . P A 2
H49 H 0.5077 -0.0822 0.3981 0.043 Uiso 0.1043(14) 1 calc R U P A 2
H49A H 0.4879 -0.0801 0.3142 0.043 Uiso 0.1043(14) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 C28 1.8593(15) . ?
P2 P1 2.0406(8) . ?
P1 C1 1.8598(15) . ?
P3 C8 1.8111(19) . ?
P3 C14 1.8185(18) . ?
P3 C7 1.853(3) . ?
P3 B1 1.924(2) . ?
C28 C29 1.416(2) . ?
C28 C33 1.431(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.429(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.520(3) . ?
C2 C49 1.54(3) . ?
C30 C31 1.381(2) . ?
C30 C29 1.404(2) . ?
C32 C31 1.391(2) . ?
C32 C33 1.391(2) . ?
C5 C4 1.391(2) . ?
C5 C6 1.393(2) . ?
C33 C42 1.547(2) . ?
C4 C3 1.377(2) . ?
C4 C20 1.535(2) . ?
C29 C34 1.546(2) . ?
C14 C15 1.388(3) . ?
C14 C19 1.400(3) . ?
C31 C38 1.534(2) . ?
C20 C23 1.529(2) . ?
C20 C21 1.532(2) . ?
C20 C22 1.539(2) . ?
C6 C24 1.542(2) . ?
C19 C18 1.384(3) . ?
C34 C35 1.534(2) . ?
C34 C36 1.536(2) . ?
C34 C37 1.538(2) . ?
C15 C16 1.392(3) . ?
C18 C17 1.380(3) . ?
C42 C44 1.529(2) . ?
C42 C43 1.536(3) . ?
C42 C45 1.537(3) . ?
C17 C16 1.370(3) . ?
C38 C48 1.453(15) . ?
C38 C46 1.497(18) . ?
C38 C41 1.516(3) . ?
C38 C39 1.518(3) . ?
C38 C40 1.549(3) . ?
C38 C47 1.687(17) . ?
C24 C25 1.526(3) . ?
C24 C26 1.538(2) . ?
C24 C27 1.542(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.392(4) . ?
C13 C12 1.396(3) . ?
C9 C10 1.400(4) . ?
C12 C11 1.371(4) . ?
C10 C11 1.379(3) . ?
P4 C49 1.80(3) . ?
P4 C56 1.810(17) . ?
P4 C50 1.811(12) . ?
P4 B2 1.98(4) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C56 C61 1.30(3) . ?
C56 C57 1.38(3) . ?
C57 C58 1.42(3) . ?
C58 C59 1.32(3) . ?
C58 C59 1.89(3) 2_646 ?
C59 C60 1.28(3) . ?
C59 C58 1.89(3) 2_646 ?
C60 C61 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 P2 P1 98.73(5) . . ?
C1 P1 P2 100.39(6) . . ?
C8 P3 C14 107.49(9) . . ?
C8 P3 C7 103.68(10) . . ?
C14 P3 C7 103.79(10) . . ?
C8 P3 B1 114.77(11) . . ?
C14 P3 B1 109.91(9) . . ?
C7 P3 B1 116.29(13) . . ?
C29 C28 C33 118.86(13) . . ?
C29 C28 P2 121.79(11) . . ?
C33 C28 P2 118.97(11) . . ?
C2 C1 C6 118.50(13) . . ?
C2 C1 P1 118.61(11) . . ?
C6 C1 P1 122.88(11) . . ?
C3 C2 C1 120.31(13) . . ?
C3 C2 C7 115.84(15) . . ?
C1 C2 C7 123.67(15) . . ?
C3 C2 C49 122.3(12) . . ?
C1 C2 C49 114.4(11) . . ?
C31 C30 C29 123.10(14) . . ?
C31 C32 C33 123.22(14) . . ?
C2 C7 P3 112.43(16) . . ?
C4 C5 C6 123.78(14) . . ?
C32 C33 C28 117.87(13) . . ?
C32 C33 C42 118.81(13) . . ?
C28 C33 C42 123.12(13) . . ?
C3 C4 C5 117.49(13) . . ?
C3 C4 C20 122.79(13) . . ?
C5 C4 C20 119.59(13) . . ?
C4 C3 C2 121.67(14) . . ?
C30 C29 C28 118.00(13) . . ?
C30 C29 C34 116.05(13) . . ?
C28 C29 C34 125.89(13) . . ?
C15 C14 C19 118.79(16) . . ?
C15 C14 P3 122.49(15) . . ?
C19 C14 P3 118.67(14) . . ?
C30 C31 C32 116.94(13) . . ?
C30 C31 C38 121.90(14) . . ?
C32 C31 C38 120.94(14) . . ?
C23 C20 C21 108.81(13) . . ?
C23 C20 C4 111.49(13) . . ?
C21 C20 C4 109.90(13) . . ?
C23 C20 C22 108.42(14) . . ?
C21 C20 C22 110.02(13) . . ?
C4 C20 C22 108.18(13) . . ?
C5 C6 C1 117.87(13) . . ?
C5 C6 C24 118.30(13) . . ?
C1 C6 C24 123.74(13) . . ?
C18 C19 C14 119.97(18) . . ?
C35 C34 C36 110.67(13) . . ?
C35 C34 C37 104.35(13) . . ?
C36 C34 C37 107.98(13) . . ?
C35 C34 C29 113.76(13) . . ?
C36 C34 C29 110.46(13) . . ?
C37 C34 C29 109.28(13) . . ?
C14 C15 C16 120.19(18) . . ?
C17 C18 C19 120.8(2) . . ?
C44 C42 C43 106.64(15) . . ?
C44 C42 C45 110.22(15) . . ?
C43 C42 C45 106.30(16) . . ?
C44 C42 C33 113.24(14) . . ?
C43 C42 C33 111.18(14) . . ?
C45 C42 C33 109.01(13) . . ?
C16 C17 C18 119.43(19) . . ?
C48 C38 C46 112.0(10) . . ?
C41 C38 C39 108.81(17) . . ?
C48 C38 C31 109.9(6) . . ?
C46 C38 C31 115.5(7) . . ?
C41 C38 C31 110.28(14) . . ?
C39 C38 C31 112.54(14) . . ?
C41 C38 C40 108.53(17) . . ?
C39 C38 C40 108.10(17) . . ?
C31 C38 C40 108.49(14) . . ?
C48 C38 C47 104.7(9) . . ?
C46 C38 C47 108.6(10) . . ?
C31 C38 C47 105.3(6) . . ?
C25 C24 C26 106.52(16) . . ?
C25 C24 C27 111.04(16) . . ?
C26 C24 C27 106.20(15) . . ?
C25 C24 C6 111.54(15) . . ?
C26 C24 C6 112.51(13) . . ?
C27 C24 C6 108.91(16) . . ?
C17 C16 C15 120.8(2) . . ?
C13 C8 C9 119.5(2) . . ?
C13 C8 P3 119.01(16) . . ?
C9 C8 P3 121.37(19) . . ?
C8 C13 C12 120.0(2) . . ?
C8 C9 C10 119.7(3) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 119.8(2) . . ?
C49 P4 C56 105.2(11) . . ?
C49 P4 C50 99.7(11) . . ?
C56 P4 C50 106.0(7) . . ?
C49 P4 B2 117.3(15) . . ?
C56 P4 B2 110.9(13) . . ?
C50 P4 B2 116.4(12) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P4 113.1(9) . . ?
C55 C50 P4 126.8(9) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C61 C56 C57 120(2) . . ?
C61 C56 P4 122.6(17) . . ?
C57 C56 P4 117.1(14) . . ?
C56 C57 C58 119.3(18) . . ?
C59 C58 C57 120(2) . . ?
C59 C58 C59 79.8(16) . 2_646 ?
C57 C58 C59 146.5(17) . 2_646 ?
C60 C59 C58 120(2) . . ?
C60 C59 C58 134(2) . 2_646 ?
C58 C59 C58 100.2(16) . 2_646 ?
C59 C60 C61 122(2) . . ?
C56 C61 C60 118(2) . . ?
C2 C49 P4 115.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C28 C29 -71.19(12) . . . . ?
P1 P2 C28 C33 101.66(12) . . . . ?
P2 P1 C1 C2 -66.36(12) . . . . ?
P2 P1 C1 C6 114.99(13) . . . . ?
C6 C1 C2 C3 -7.3(2) . . . . ?
P1 C1 C2 C3 173.95(11) . . . . ?
C6 C1 C2 C7 167.54(17) . . . . ?
P1 C1 C2 C7 -11.2(2) . . . . ?
C6 C1 C2 C49 153.4(11) . . . . ?
P1 C1 C2 C49 -25.3(12) . . . . ?
C3 C2 C7 P3 56.9(2) . . . . ?
C1 C2 C7 P3 -118.14(17) . . . . ?
C8 P3 C7 C2 42.04(19) . . . . ?
C14 P3 C7 C2 154.27(16) . . . . ?
B1 P3 C7 C2 -84.91(19) . . . . ?
C31 C32 C33 C28 -3.3(2) . . . . ?
C31 C32 C33 C42 171.76(14) . . . . ?
C29 C28 C33 C32 14.3(2) . . . . ?
P2 C28 C33 C32 -158.77(12) . . . . ?
C29 C28 C33 C42 -160.54(14) . . . . ?
P2 C28 C33 C42 26.4(2) . . . . ?
C6 C5 C4 C3 -2.7(2) . . . . ?
C6 C5 C4 C20 -178.66(14) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C20 C4 C3 C2 176.50(14) . . . . ?
C1 C2 C3 C4 4.4(2) . . . . ?
C7 C2 C3 C4 -170.89(17) . . . . ?
C49 C2 C3 C4 -154.8(11) . . . . ?
C31 C30 C29 C28 4.3(2) . . . . ?
C31 C30 C29 C34 -173.03(14) . . . . ?
C33 C28 C29 C30 -14.7(2) . . . . ?
P2 C28 C29 C30 158.11(11) . . . . ?
C33 C28 C29 C34 162.26(14) . . . . ?
P2 C28 C29 C34 -24.9(2) . . . . ?
C8 P3 C14 C15 -6.74(17) . . . . ?
C7 P3 C14 C15 -116.16(17) . . . . ?
B1 P3 C14 C15 118.80(17) . . . . ?
C8 P3 C14 C19 175.69(15) . . . . ?
C7 P3 C14 C19 66.26(18) . . . . ?
B1 P3 C14 C19 -58.78(18) . . . . ?
C29 C30 C31 C32 6.5(2) . . . . ?
C29 C30 C31 C38 -178.72(14) . . . . ?
C33 C32 C31 C30 -7.0(2) . . . . ?
C33 C32 C31 C38 178.19(14) . . . . ?
C3 C4 C20 C23 7.5(2) . . . . ?
C5 C4 C20 C23 -176.79(14) . . . . ?
C3 C4 C20 C21 128.21(16) . . . . ?
C5 C4 C20 C21 -56.05(19) . . . . ?
C3 C4 C20 C22 -111.66(17) . . . . ?
C5 C4 C20 C22 64.08(18) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C24 176.15(15) . . . . ?
C2 C1 C6 C5 5.3(2) . . . . ?
P1 C1 C6 C5 -176.02(12) . . . . ?
C2 C1 C6 C24 -170.97(15) . . . . ?
P1 C1 C6 C24 7.7(2) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
P3 C14 C19 C18 178.74(17) . . . . ?
C30 C29 C34 C35 156.47(13) . . . . ?
C28 C29 C34 C35 -20.6(2) . . . . ?
C30 C29 C34 C36 -78.36(16) . . . . ?
C28 C29 C34 C36 104.58(17) . . . . ?
C30 C29 C34 C37 40.30(18) . . . . ?
C28 C29 C34 C37 -136.76(15) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
P3 C14 C15 C16 -177.99(17) . . . . ?
C14 C19 C18 C17 -0.3(3) . . . . ?
C32 C33 C42 C44 110.52(17) . . . . ?
C28 C33 C42 C44 -74.7(2) . . . . ?
C32 C33 C42 C43 -9.5(2) . . . . ?
C28 C33 C42 C43 165.26(15) . . . . ?
C32 C33 C42 C45 -126.39(16) . . . . ?
C28 C33 C42 C45 48.4(2) . . . . ?
C19 C18 C17 C16 -1.1(3) . . . . ?
C30 C31 C38 C48 -58.4(7) . . . . ?
C32 C31 C38 C48 116.1(7) . . . . ?
C30 C31 C38 C46 173.7(10) . . . . ?
C32 C31 C38 C46 -11.8(10) . . . . ?
C30 C31 C38 C41 133.16(18) . . . . ?
C32 C31 C38 C41 -52.3(2) . . . . ?
C30 C31 C38 C39 11.5(2) . . . . ?
C32 C31 C38 C39 -173.99(17) . . . . ?
C30 C31 C38 C40 -108.10(18) . . . . ?
C32 C31 C38 C40 66.4(2) . . . . ?
C30 C31 C38 C47 53.8(7) . . . . ?
C32 C31 C38 C47 -131.6(7) . . . . ?
C5 C6 C24 C25 121.40(18) . . . . ?
C1 C6 C24 C25 -62.3(2) . . . . ?
C5 C6 C24 C26 1.8(2) . . . . ?
C1 C6 C24 C26 178.05(16) . . . . ?
C5 C6 C24 C27 -115.70(17) . . . . ?
C1 C6 C24 C27 60.6(2) . . . . ?
C18 C17 C16 C15 1.7(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C14 P3 C8 C13 127.39(15) . . . . ?
C7 P3 C8 C13 -123.10(16) . . . . ?
B1 P3 C8 C13 4.80(19) . . . . ?
C14 P3 C8 C9 -57.2(2) . . . . ?
C7 P3 C8 C9 52.3(2) . . . . ?
B1 P3 C8 C9 -179.8(2) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
P3 C8 C13 C12 175.84(16) . . . . ?
C13 C8 C9 C10 -1.8(4) . . . . ?
P3 C8 C9 C10 -177.2(2) . . . . ?
C8 C13 C12 C11 0.8(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C13 C12 C11 C10 -0.3(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C49 P4 C50 C51 -137.4(12) . . . . ?
C56 P4 C50 C51 113.6(9) . . . . ?
B2 P4 C50 C51 -10.2(16) . . . . ?
C49 P4 C50 C55 38.9(15) . . . . ?
C56 P4 C50 C55 -70.1(12) . . . . ?
B2 P4 C50 C55 166.1(16) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
P4 C50 C51 C52 176.6(13) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
P4 C50 C55 C54 -176.1(14) . . . . ?
C49 P4 C56 C61 -71(2) . . . . ?
C50 P4 C56 C61 34(2) . . . . ?
B2 P4 C56 C61 161(2) . . . . ?
C49 P4 C56 C57 118.6(17) . . . . ?
C50 P4 C56 C57 -136.3(14) . . . . ?
B2 P4 C56 C57 -9(2) . . . . ?
C61 C56 C57 C58 8(3) . . . . ?
P4 C56 C57 C58 178.4(14) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C56 C57 C58 C59 121(3) . . . 2_646 ?
C57 C58 C59 C60 -5(3) . . . . ?
C59 C58 C59 C60 -156(3) 2_646 . . . ?
C57 C58 C59 C58 151(2) . . . 2_646 ?
C59 C58 C59 C58 -0.001(2) 2_646 . . 2_646 ?
C58 C59 C60 C61 0(4) . . . . ?
C58 C59 C60 C61 -146(2) 2_646 . . . ?
C57 C56 C61 C60 -13(3) . . . . ?
P4 C56 C61 C60 177.7(17) . . . . ?
C59 C60 C61 C56 9(4) . . . . ?
C3 C2 C49 P4 71.4(17) . . . . ?
C1 C2 C49 P4 -89.0(18) . . . . ?
C56 P4 C49 C2 -68.4(19) . . . . ?
C50 P4 C49 C2 -178.1(16) . . . . ?
B2 P4 C49 C2 55(2) . . . . ?

#==============================================================================


#==============================================================================
#     End of CIF
#==============================================================================


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_RhPP
_database_code_depnum_ccdc_archive 'CCDC 2301467'
loop_
_audit_author_name
_audit_author_address
'Akihiro Tsurusaki'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2023-11-30 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          '151 \%C, decomp.'
_chemical_formula_moiety         
'C53 H76 B P3 Rh, B F4, 2(C2 H4 Cl2), [C2H4Cl2]'
_chemical_formula_sum            'C59 H88 B2 Cl6 F4 P3 Rh'
_chemical_formula_weight         1303.43

#==============================================================================


_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4512(2)
_cell_length_b                   13.8345(3)
_cell_length_c                   23.1447(4)
_cell_angle_alpha                97.4885(16)
_cell_angle_beta                 96.6648(17)
_cell_angle_gamma                101.8517(17)
_cell_volume                     3211.78(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.02(10)
_cell_measurement_reflns_used    23307
_cell_measurement_theta_min      1.8680
_cell_measurement_theta_max      75.7040

_exptl_crystal_description       prism
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloroethane/diisopropyl ether'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.531
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.577
_oxdiff_exptl_absorpt_empirical_full_max 2.322
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

#==============================================================================

_diffrn_ambient_temperature      100.02(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            45374
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         77.986
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999

#==============================================================================
# REFINEMENT DATA

_reflns_number_total             13105
_reflns_number_gt                11689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+6.7178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13105
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.097

_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  
'SHELXL-2014/7 and Yadokari-XG 2009 (Kabuto et al., 2009)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.47260(2) 0.22879(2) 0.30297(2) 0.02168(8) Uani 1 1 d . . . . .
P3 P 0.38955(7) -0.05366(6) 0.31639(3) 0.02047(16) Uani 1 1 d . . . . .
P1 P 0.29034(7) 0.15171(6) 0.23724(3) 0.02039(16) Uani 1 1 d . . . . .
P2 P 0.09349(8) 0.15042(6) 0.22307(3) 0.02309(16) Uani 1 1 d . . . . .
Cl1 Cl 0.17758(9) 0.10018(7) 0.55500(4) 0.0400(2) Uani 1 1 d . . . . .
C51 C 0.6294(4) 0.3133(3) 0.37919(18) 0.0380(9) Uani 1 1 d . . . . .
H51 H 0.6047 0.2607 0.4011 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2550(3) -0.0541(2) 0.20709(13) 0.0203(6) Uani 1 1 d . . . . .
C3 C 0.2406(3) -0.1448(2) 0.17042(14) 0.0231(6) Uani 1 1 d . . . . .
H3 H 0.2057 -0.2055 0.1839 0.028 Uiso 1 1 calc R U . . .
C37 C -0.0502(5) 0.4312(4) 0.1750(2) 0.0496(11) Uani 1 1 d . . . . .
H37 H -0.0628 0.4394 0.1335 0.074 Uiso 1 1 calc R U . . .
H37A H -0.0188 0.4970 0.1996 0.074 Uiso 1 1 calc R U . . .
H37B H -0.1343 0.3978 0.1856 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1019(3) 0.4405(2) 0.35193(15) 0.0239(6) Uani 1 1 d . . . . .
C27 C 0.2218(3) -0.1045(2) 0.39986(14) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.1506 -0.0995 0.3718 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2984(3) 0.0380(2) 0.18723(13) 0.0223(6) Uani 1 1 d . . . . .
C28 C 0.0712(3) 0.2605(2) 0.27238(14) 0.0218(6) Uani 1 1 d . . . . .
C29 C 0.0705(3) 0.3525(2) 0.25036(14) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.0885(3) 0.4393(2) 0.29178(14) 0.0234(6) Uani 1 1 d . . . . .
H30 H 0.0918 0.5011 0.2776 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0827(3) 0.3476(2) 0.37097(14) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.0834 0.3458 0.4119 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1989(3) -0.1257(3) 0.45534(15) 0.0273(7) Uani 1 1 d . . . . .
H26 H 0.1125 -0.1332 0.4657 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2325(3) -0.0612(2) 0.26997(13) 0.0224(6) Uani 1 1 d . . . . .
H7 H 0.1707 -0.1253 0.2712 0.027 Uiso 1 1 calc R U . . .
H7A H 0.1922 -0.0060 0.2851 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3435(3) 0.0361(2) 0.13139(14) 0.0264(7) Uani 1 1 d . . . . .
C21 C 0.4024(3) -0.2493(3) 0.27562(16) 0.0301(7) Uani 1 1 d . . . . .
H21 H 0.3164 -0.2682 0.2859 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3489(3) -0.0907(2) 0.38554(14) 0.0232(6) Uani 1 1 d . . . . .
C33 C 0.0628(3) 0.2577(2) 0.33315(14) 0.0218(6) Uani 1 1 d . . . . .
C23 C 0.4530(3) -0.1013(3) 0.42638(14) 0.0268(7) Uani 1 1 d . . . . .
H23 H 0.5398 -0.0927 0.4165 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1256(3) 0.5381(3) 0.39557(15) 0.0285(7) Uani 1 1 d . . . . .
C46 C 0.4136(3) 0.3674(2) 0.31415(16) 0.0279(7) Uani 1 1 d . . . . .
H46 H 0.3246 0.3304 0.3053 0.034 Uiso 1 1 calc R U . . .
C47 C 0.4906(4) 0.3677(3) 0.26809(18) 0.0321(7) Uani 1 1 d . . . . .
H47 H 0.4504 0.3287 0.2311 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0351(3) 0.1618(2) 0.36244(14) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.4662(3) -0.1484(2) 0.28390(14) 0.0231(6) Uani 1 1 d . . . . .
C34 C 0.0525(4) 0.3676(3) 0.18494(15) 0.0308(7) Uani 1 1 d . . . . .
C4 C 0.2767(3) -0.1481(2) 0.11442(14) 0.0257(6) Uani 1 1 d . . . . .
C25 C 0.3033(4) -0.1358(3) 0.49578(15) 0.0298(7) Uani 1 1 d . . . . .
H25 H 0.2876 -0.1506 0.5336 0.036 Uiso 1 1 calc R U . . .
C45 C -0.0514(4) 0.0707(3) 0.32048(17) 0.0322(7) Uani 1 1 d . . . . .
H45 H -0.0009 0.0486 0.2901 0.048 Uiso 1 1 calc R U . . .
H45A H -0.1301 0.0890 0.3018 0.048 Uiso 1 1 calc R U . . .
H45B H -0.0783 0.0162 0.3428 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3301(3) -0.0571(3) 0.09740(14) 0.0282(7) Uani 1 1 d . . . . .
H5 H 0.3594 -0.0589 0.0600 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2659(4) -0.2476(3) 0.07396(15) 0.0342(8) Uani 1 1 d . . . . .
C44 C 0.1660(3) 0.1390(3) 0.38739(15) 0.0280(7) Uani 1 1 d . . . . .
H44 H 0.1480 0.0793 0.4064 0.042 Uiso 1 1 calc R U . . .
H44A H 0.2165 0.1960 0.4164 0.042 Uiso 1 1 calc R U . . .
H44B H 0.2172 0.1271 0.3553 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3214(6) 0.2041(3) 0.1023(2) 0.0569(14) Uani 1 1 d . . . . .
H14 H 0.3043 0.2297 0.1415 0.085 Uiso 1 1 calc R U . . .
H14A H 0.2377 0.1697 0.0777 0.085 Uiso 1 1 calc R U . . .
H14B H 0.3644 0.2600 0.0842 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5920(4) -0.1220(3) 0.26781(17) 0.0336(8) Uani 1 1 d . . . . .
H17 H 0.6360 -0.0536 0.2725 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6001(4) 0.4134(3) 0.40070(19) 0.0419(9) Uani 1 1 d . . . . .
H52 H 0.6652 0.4672 0.3889 0.050 Uiso 1 1 calc R U . . .
H52A H 0.6103 0.4240 0.4443 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4636(4) -0.3217(3) 0.25252(17) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.4195 -0.3902 0.2469 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4294(4) -0.1245(3) 0.48117(15) 0.0319(7) Uani 1 1 d . . . . .
H24 H 0.4998 -0.1326 0.5087 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4606(4) 0.4210(3) 0.37624(18) 0.0362(8) Uani 1 1 d . . . . .
H53 H 0.3983 0.3929 0.4021 0.043 Uiso 1 1 calc R U . . .
H53A H 0.4588 0.4925 0.3774 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2192(5) 0.6221(3) 0.37430(19) 0.0409(9) Uani 1 1 d . . . . .
H39 H 0.1773 0.6361 0.3371 0.061 Uiso 1 1 calc R U . . .
H39A H 0.3015 0.6015 0.3682 0.061 Uiso 1 1 calc R U . . .
H39B H 0.2388 0.6826 0.4040 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1846(4) 0.4239(3) 0.17018(17) 0.0409(9) Uani 1 1 d . . . . .
H36 H 0.2514 0.3843 0.1760 0.061 Uiso 1 1 calc R U . . .
H36A H 0.2135 0.4887 0.1961 0.061 Uiso 1 1 calc R U . . .
H36B H 0.1730 0.4347 0.1291 0.061 Uiso 1 1 calc R U . . .
C50 C 0.6887(3) 0.2926(3) 0.3308(2) 0.0407(10) Uani 1 1 d . . . . .
H50 H 0.7039 0.2271 0.3229 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4117(5) 0.1310(3) 0.10791(17) 0.0412(10) Uani 1 1 d . . . . .
C49 C 0.7320(4) 0.3623(3) 0.2889(2) 0.0495(11) Uani 1 1 d . . . . .
H49 H 0.7466 0.3227 0.2524 0.059 Uiso 1 1 calc R U . . .
H49A H 0.8174 0.4077 0.3068 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5890(4) -0.2952(3) 0.23740(17) 0.0379(8) Uani 1 1 d . . . . .
H19 H 0.6312 -0.3453 0.2218 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0414(4) 0.1786(3) 0.41468(18) 0.0361(8) Uani 1 1 d . . . . .
H43 H -0.0680 0.1155 0.4296 0.054 Uiso 1 1 calc R U . . .
H43A H -0.1203 0.2024 0.4015 0.054 Uiso 1 1 calc R U . . .
H43B H 0.0154 0.2286 0.4461 0.054 Uiso 1 1 calc R U . . .
C35 C 0.0026(5) 0.2724(3) 0.13979(18) 0.0490(11) Uani 1 1 d . . . . .
H35 H -0.0158 0.2902 0.1005 0.073 Uiso 1 1 calc R U . . .
H35A H -0.0786 0.2332 0.1500 0.073 Uiso 1 1 calc R U . . .
H35B H 0.0701 0.2326 0.1398 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2051(5) -0.2429(3) 0.01129(17) 0.0427(9) Uani 1 1 d . . . . .
H11 H 0.1156 -0.2316 0.0116 0.064 Uiso 1 1 calc R U . . .
H11A H 0.2012 -0.3061 -0.0142 0.064 Uiso 1 1 calc R U . . .
H11B H 0.2596 -0.1878 -0.0037 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1866(5) 0.5275(3) 0.45706(17) 0.0394(9) Uani 1 1 d . . . . .
H41 H 0.2046 0.5922 0.4829 0.059 Uiso 1 1 calc R U . . .
H41A H 0.2694 0.5055 0.4546 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1250 0.4781 0.4730 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0065(4) 0.5678(3) 0.40007(19) 0.0439(9) Uani 1 1 d . . . . .
H40 H -0.0682 0.5134 0.4123 0.066 Uiso 1 1 calc R U . . .
H40A H -0.0434 0.5804 0.3616 0.066 Uiso 1 1 calc R U . . .
H40B H 0.0073 0.6285 0.4292 0.066 Uiso 1 1 calc R U . . .
C48 C 0.6326(4) 0.4252(3) 0.2727(2) 0.0453(10) Uani 1 1 d . . . . .
H48 H 0.6481 0.4855 0.3030 0.054 Uiso 1 1 calc R U . . .
H48A H 0.6470 0.4475 0.2346 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5402(5) 0.1821(4) 0.1494(2) 0.0592(15) Uani 1 1 d . . . . .
H15 H 0.5837 0.2416 0.1346 0.089 Uiso 1 1 calc R U . . .
H15A H 0.5991 0.1355 0.1512 0.089 Uiso 1 1 calc R U . . .
H15B H 0.5197 0.2017 0.1889 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6523(4) -0.1955(3) 0.2451(2) 0.0427(9) Uani 1 1 d . . . . .
H18 H 0.7383 -0.1772 0.2347 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4082(5) -0.2637(4) 0.0731(2) 0.0557(13) Uani 1 1 d . . . . .
H9 H 0.4623 -0.2069 0.0595 0.084 Uiso 1 1 calc R U . . .
H9A H 0.4055 -0.3254 0.0463 0.084 Uiso 1 1 calc R U . . .
H9B H 0.4468 -0.2691 0.1129 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4510(5) 0.1052(3) 0.04690(19) 0.0483(11) Uani 1 1 d . . . . .
H13 H 0.3712 0.0787 0.0179 0.072 Uiso 1 1 calc R U . . .
H13A H 0.5044 0.0547 0.0481 0.072 Uiso 1 1 calc R U . . .
H13B H 0.5026 0.1656 0.0357 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1844(7) -0.3354(3) 0.0968(2) 0.0622(15) Uani 1 1 d . . . . .
H10 H 0.2259 -0.3398 0.1363 0.093 Uiso 1 1 calc R U . . .
H10A H 0.1803 -0.3976 0.0702 0.093 Uiso 1 1 calc R U . . .
H10B H 0.0948 -0.3253 0.0986 0.093 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3459(2) 0.32519(9) 0.53612(6) 0.0821(5) Uani 1 1 d . . . . .
C55 C 0.3180(6) 0.2866(3) 0.6050(2) 0.0588(14) Uani 1 1 d . . . . .
H55 H 0.3897 0.2544 0.6189 0.071 Uiso 1 1 calc R U . . .
H55A H 0.3221 0.3464 0.6344 0.071 Uiso 1 1 calc R U . . .
C54 C 0.1892(6) 0.2160(4) 0.6020(2) 0.0572(12) Uani 1 1 d . . . . .
H54 H 0.1174 0.2474 0.5874 0.069 Uiso 1 1 calc R U . . .
H54A H 0.1765 0.2024 0.6422 0.069 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5248(3) 0.48167(19) 0.10678(14) 0.0740(8) Uani 0.638(4) 1 d . . P A 1
F2 F 0.0735(2) 0.68233(19) 0.24647(13) 0.0474(6) Uani 1 1 d . . . . .
F3 F -0.0388(2) 0.7951(2) 0.28340(14) 0.0618(8) Uani 1 1 d . . . . .
F4 F -0.1017(3) 0.7125(3) 0.19108(11) 0.0591(7) Uani 1 1 d . . . . .
Cl3 Cl 0.8198(3) 0.6416(2) 0.01291(12) 0.0957(11) Uani 0.638(4) 1 d . . P A 1
F1 F -0.1348(2) 0.6306(2) 0.26739(15) 0.0607(8) Uani 1 1 d . . . . .
B2 B -0.0512(4) 0.7040(3) 0.2469(2) 0.0329(8) Uani 1 1 d . . . . .
C56 C 0.7497(14) 0.5465(10) 0.0536(6) 0.091(4) Uani 0.638(4) 1 d . . P A 1
H56 H 0.6930 0.4911 0.0244 0.109 Uiso 0.638(4) 1 calc R U P A 1
H56A H 0.8237 0.5202 0.0713 0.109 Uiso 0.638(4) 1 calc R U P A 1
C57 C 0.6752(14) 0.5668(10) 0.0983(8) 0.093(5) Uani 0.638(4) 1 d . . P A 1
H57 H 0.6521 0.6317 0.0941 0.112 Uiso 0.638(4) 1 calc R U P A 1
H57A H 0.7352 0.5776 0.1361 0.112 Uiso 0.638(4) 1 calc R U P A 1
B1 B 0.5049(4) 0.0777(3) 0.33138(17) 0.0256(7) Uani 1 1 d . . . . .
H1 H 0.588(6) 0.068(4) 0.359(2) 0.063(16) Uiso 1 1 d . . . . .
H1A H 0.438(4) 0.122(3) 0.3521(19) 0.034(11) Uiso 1 1 d . . . . .
H1B H 0.542(3) 0.102(2) 0.2876(14) 0.008(7) Uiso 1 1 d . . . . .
Cl5 Cl 0.6694(5) 0.5619(4) -0.00671(17) 0.0802(15) Uani 0.362(4) 1 d . . P A 2
Cl6 Cl 0.5945(6) 0.4658(4) 0.1186(2) 0.0832(17) Uani 0.362(4) 1 d . . P A 2
C58 C 0.691(2) 0.6030(18) 0.0557(14) 0.115(10) Uani 0.362(4) 1 d . . P A 2
H58 H 0.6211 0.6388 0.0646 0.138 Uiso 0.362(4) 1 calc R U P A 2
H58A H 0.7773 0.6517 0.0657 0.138 Uiso 0.362(4) 1 calc R U P A 2
C59 C 0.6898(18) 0.5213(15) 0.0922(11) 0.073(7) Uani 0.362(4) 1 d . . P A 2
H59 H 0.7220 0.4701 0.0675 0.088 Uiso 0.362(4) 1 calc R U P A 2
H59A H 0.7626 0.5504 0.1251 0.088 Uiso 0.362(4) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 H1A 1.98(4) . ?
Rh1 H1B 2.04(3) . ?
Rh1 C46 2.126(3) . ?
Rh1 C47 2.161(3) . ?
Rh1 C50 2.234(3) . ?
Rh1 P1 2.2694(8) . ?
Rh1 C51 2.274(3) . ?
Rh1 B1 2.348(4) . ?
P3 C16 1.801(3) . ?
P3 C22 1.813(3) . ?
P3 C7 1.831(3) . ?
P3 B1 1.927(4) . ?
P1 C1 1.850(3) . ?
P1 P2 2.0414(11) . ?
P2 C28 1.852(3) . ?
Cl1 C54 1.789(5) . ?
C51 C50 1.368(6) . ?
C51 C52 1.513(5) . ?
C2 C3 1.391(4) . ?
C2 C1 1.416(4) . ?
C2 C7 1.513(4) . ?
C3 C4 1.389(4) . ?
C37 C34 1.537(6) . ?
C31 C30 1.381(5) . ?
C31 C32 1.397(5) . ?
C31 C38 1.534(5) . ?
C27 C22 1.387(5) . ?
C27 C26 1.390(5) . ?
C1 C6 1.425(4) . ?
C28 C33 1.424(4) . ?
C28 C29 1.432(4) . ?
C29 C30 1.401(5) . ?
C29 C34 1.551(4) . ?
C32 C33 1.386(5) . ?
C26 C25 1.395(5) . ?
C6 C5 1.392(5) . ?
C6 C12 1.555(5) . ?
C21 C20 1.380(5) . ?
C21 C16 1.396(5) . ?
C22 C23 1.401(5) . ?
C33 C42 1.558(4) . ?
C23 C24 1.385(5) . ?
C38 C41 1.528(5) . ?
C38 C40 1.530(5) . ?
C38 C39 1.531(5) . ?
C46 C47 1.408(5) . ?
C46 C53 1.505(5) . ?
C47 C48 1.518(5) . ?
C42 C44 1.531(5) . ?
C42 C45 1.535(5) . ?
C42 C43 1.544(5) . ?
C16 C17 1.397(5) . ?
C34 C35 1.527(6) . ?
C34 C36 1.539(5) . ?
C4 C5 1.394(5) . ?
C4 C8 1.536(5) . ?
C25 C24 1.381(5) . ?
C8 C10 1.526(6) . ?
C8 C11 1.530(5) . ?
C8 C9 1.550(6) . ?
C14 C12 1.526(7) . ?
C17 C18 1.381(6) . ?
C52 C53 1.531(5) . ?
C20 C19 1.384(6) . ?
C50 C49 1.496(7) . ?
C12 C13 1.534(5) . ?
C12 C15 1.536(7) . ?
C49 C48 1.531(7) . ?
C19 C18 1.381(6) . ?
Cl2 C55 1.783(6) . ?
C55 C54 1.481(8) . ?
Cl4 C57 1.807(12) . ?
F2 B2 1.397(5) . ?
F3 B2 1.397(5) . ?
F4 B2 1.366(5) . ?
Cl3 C56 1.799(14) . ?
F1 B2 1.370(5) . ?
C56 C57 1.400(19) . ?
B1 H1 1.06(6) . ?
B1 H1A 1.13(4) . ?
B1 H1B 1.19(3) . ?
Cl5 C58 1.46(3) . ?
Cl6 C59 1.38(3) . ?
C58 C59 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A Rh1 H1B 58.7(15) . . ?
H1A Rh1 C46 126.5(13) . . ?
H1B Rh1 C46 174.5(9) . . ?
H1A Rh1 C47 164.5(13) . . ?
H1B Rh1 C47 136.3(9) . . ?
C46 Rh1 C47 38.34(14) . . ?
H1A Rh1 C50 101.9(13) . . ?
H1B Rh1 C50 80.3(9) . . ?
C46 Rh1 C50 96.32(13) . . ?
C47 Rh1 C50 80.40(15) . . ?
H1A Rh1 P1 91.0(12) . . ?
H1B Rh1 P1 88.1(9) . . ?
C46 Rh1 P1 93.38(9) . . ?
C47 Rh1 P1 93.07(10) . . ?
C50 Rh1 P1 154.54(12) . . ?
H1A Rh1 C51 86.2(12) . . ?
H1B Rh1 C51 98.7(9) . . ?
C46 Rh1 C51 80.61(13) . . ?
C47 Rh1 C51 87.25(14) . . ?
C50 Rh1 C51 35.32(16) . . ?
P1 Rh1 C51 169.90(11) . . ?
H1A Rh1 B1 28.6(13) . . ?
H1B Rh1 B1 30.5(9) . . ?
C46 Rh1 B1 154.42(14) . . ?
C47 Rh1 B1 165.12(14) . . ?
C50 Rh1 B1 88.36(14) . . ?
P1 Rh1 B1 92.97(9) . . ?
C51 Rh1 B1 89.18(13) . . ?
C16 P3 C22 105.38(15) . . ?
C16 P3 C7 108.28(14) . . ?
C22 P3 C7 106.59(15) . . ?
C16 P3 B1 112.73(16) . . ?
C22 P3 B1 109.48(16) . . ?
C7 P3 B1 113.86(16) . . ?
C1 P1 P2 101.80(10) . . ?
C1 P1 Rh1 117.95(10) . . ?
P2 P1 Rh1 138.96(4) . . ?
C28 P2 P1 106.15(10) . . ?
C50 C51 C52 125.2(4) . . ?
C50 C51 Rh1 70.7(2) . . ?
C52 C51 Rh1 110.0(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 115.7(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 121.0(3) . . ?
C30 C31 C32 116.4(3) . . ?
C30 C31 C38 121.9(3) . . ?
C32 C31 C38 121.4(3) . . ?
C22 C27 C26 119.9(3) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P1 115.9(2) . . ?
C6 C1 P1 125.7(2) . . ?
C33 C28 C29 118.8(3) . . ?
C33 C28 P2 121.2(2) . . ?
C29 C28 P2 119.9(2) . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C34 115.4(3) . . ?
C28 C29 C34 127.2(3) . . ?
C31 C30 C29 123.9(3) . . ?
C33 C32 C31 123.3(3) . . ?
C27 C26 C25 119.8(3) . . ?
C2 C7 P3 110.1(2) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C12 118.7(3) . . ?
C1 C6 C12 123.9(3) . . ?
C20 C21 C16 120.2(3) . . ?
C27 C22 C23 119.8(3) . . ?
C27 C22 P3 122.8(2) . . ?
C23 C22 P3 117.3(2) . . ?
C32 C33 C28 118.4(3) . . ?
C32 C33 C42 115.5(3) . . ?
C28 C33 C42 126.0(3) . . ?
C24 C23 C22 120.1(3) . . ?
C41 C38 C40 108.5(3) . . ?
C41 C38 C39 107.9(3) . . ?
C40 C38 C39 108.9(3) . . ?
C41 C38 C31 112.1(3) . . ?
C40 C38 C31 109.0(3) . . ?
C39 C38 C31 110.3(3) . . ?
C47 C46 C53 125.4(3) . . ?
C47 C46 Rh1 72.17(19) . . ?
C53 C46 Rh1 110.0(2) . . ?
C46 C47 C48 125.3(4) . . ?
C46 C47 Rh1 69.49(19) . . ?
C48 C47 Rh1 113.3(3) . . ?
C44 C42 C45 110.8(3) . . ?
C44 C42 C43 107.0(3) . . ?
C45 C42 C43 105.8(3) . . ?
C44 C42 C33 109.8(3) . . ?
C45 C42 C33 113.1(3) . . ?
C43 C42 C33 110.2(3) . . ?
C21 C16 C17 119.1(3) . . ?
C21 C16 P3 120.6(2) . . ?
C17 C16 P3 120.3(3) . . ?
C35 C34 C37 105.3(3) . . ?
C35 C34 C36 108.3(3) . . ?
C37 C34 C36 108.2(3) . . ?
C35 C34 C29 115.8(3) . . ?
C37 C34 C29 109.6(3) . . ?
C36 C34 C29 109.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C8 121.8(3) . . ?
C5 C4 C8 121.0(3) . . ?
C24 C25 C26 120.4(3) . . ?
C6 C5 C4 124.6(3) . . ?
C10 C8 C11 109.8(4) . . ?
C10 C8 C4 111.7(3) . . ?
C11 C8 C4 110.5(3) . . ?
C10 C8 C9 108.6(4) . . ?
C11 C8 C9 109.0(3) . . ?
C4 C8 C9 107.2(3) . . ?
C18 C17 C16 119.9(4) . . ?
C51 C52 C53 112.6(3) . . ?
C21 C20 C19 120.4(4) . . ?
C25 C24 C23 119.9(3) . . ?
C46 C53 C52 113.8(3) . . ?
C51 C50 C49 126.8(4) . . ?
C51 C50 Rh1 73.9(2) . . ?
C49 C50 Rh1 106.9(3) . . ?
C14 C12 C13 107.1(4) . . ?
C14 C12 C15 110.1(4) . . ?
C13 C12 C15 106.5(4) . . ?
C14 C12 C6 111.7(3) . . ?
C13 C12 C6 112.0(3) . . ?
C15 C12 C6 109.3(4) . . ?
C50 C49 C48 113.6(3) . . ?
C18 C19 C20 119.6(4) . . ?
C47 C48 C49 112.3(3) . . ?
C17 C18 C19 120.7(4) . . ?
C54 C55 Cl2 113.3(3) . . ?
C55 C54 Cl1 112.5(4) . . ?
F4 B2 F1 110.0(3) . . ?
F4 B2 F3 108.6(4) . . ?
F1 B2 F3 109.1(4) . . ?
F4 B2 F2 109.3(3) . . ?
F1 B2 F2 110.7(3) . . ?
F3 B2 F2 109.1(3) . . ?
C57 C56 Cl3 121.7(11) . . ?
C56 C57 Cl4 122.4(10) . . ?
H1 B1 H1A 118(4) . . ?
H1 B1 H1B 107(3) . . ?
H1A B1 H1B 116(3) . . ?
H1 B1 P3 103(3) . . ?
H1A B1 P3 100(2) . . ?
H1B B1 P3 111.7(15) . . ?
H1 B1 Rh1 126(3) . . ?
H1A B1 Rh1 57(2) . . ?
H1B B1 Rh1 60.2(16) . . ?
P3 B1 Rh1 130.48(19) . . ?
Cl5 C58 C59 110.4(19) . . ?
Cl6 C59 C58 134.2(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 4.3(5) . . . . ?
C7 C2 C3 C4 -170.8(3) . . . . ?
C3 C2 C1 C6 -8.0(5) . . . . ?
C7 C2 C1 C6 166.8(3) . . . . ?
C3 C2 C1 P1 171.8(2) . . . . ?
C7 C2 C1 P1 -13.4(4) . . . . ?
P2 P1 C1 C2 -77.2(2) . . . . ?
Rh1 P1 C1 C2 92.2(2) . . . . ?
P2 P1 C1 C6 102.6(3) . . . . ?
Rh1 P1 C1 C6 -88.0(3) . . . . ?
P1 P2 C28 C33 -80.8(2) . . . . ?
P1 P2 C28 C29 95.3(2) . . . . ?
C33 C28 C29 C30 12.7(4) . . . . ?
P2 C28 C29 C30 -163.5(2) . . . . ?
C33 C28 C29 C34 -167.7(3) . . . . ?
P2 C28 C29 C34 16.1(4) . . . . ?
C32 C31 C30 C29 -6.6(5) . . . . ?
C38 C31 C30 C29 178.2(3) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C34 C29 C30 C31 177.8(3) . . . . ?
C30 C31 C32 C33 5.6(5) . . . . ?
C38 C31 C32 C33 -179.1(3) . . . . ?
C22 C27 C26 C25 -1.9(5) . . . . ?
C3 C2 C7 P3 93.1(3) . . . . ?
C1 C2 C7 P3 -81.9(3) . . . . ?
C16 P3 C7 C2 -54.5(3) . . . . ?
C22 P3 C7 C2 -167.4(2) . . . . ?
B1 P3 C7 C2 71.8(3) . . . . ?
C2 C1 C6 C5 6.0(5) . . . . ?
P1 C1 C6 C5 -173.8(3) . . . . ?
C2 C1 C6 C12 -171.2(3) . . . . ?
P1 C1 C6 C12 9.0(5) . . . . ?
C26 C27 C22 C23 2.1(5) . . . . ?
C26 C27 C22 P3 -175.2(3) . . . . ?
C16 P3 C22 C27 -124.3(3) . . . . ?
C7 P3 C22 C27 -9.3(3) . . . . ?
B1 P3 C22 C27 114.3(3) . . . . ?
C16 P3 C22 C23 58.4(3) . . . . ?
C7 P3 C22 C23 173.3(3) . . . . ?
B1 P3 C22 C23 -63.1(3) . . . . ?
C31 C32 C33 C28 4.4(5) . . . . ?
C31 C32 C33 C42 -176.6(3) . . . . ?
C29 C28 C33 C32 -13.7(4) . . . . ?
P2 C28 C33 C32 162.5(2) . . . . ?
C29 C28 C33 C42 167.5(3) . . . . ?
P2 C28 C33 C42 -16.4(4) . . . . ?
C27 C22 C23 C24 -0.7(5) . . . . ?
P3 C22 C23 C24 176.7(3) . . . . ?
C30 C31 C38 C41 -158.9(3) . . . . ?
C32 C31 C38 C41 26.1(4) . . . . ?
C30 C31 C38 C40 81.0(4) . . . . ?
C32 C31 C38 C40 -94.0(4) . . . . ?
C30 C31 C38 C39 -38.6(4) . . . . ?
C32 C31 C38 C39 146.4(3) . . . . ?
C53 C46 C47 C48 -2.4(6) . . . . ?
Rh1 C46 C47 C48 -104.7(4) . . . . ?
C53 C46 C47 Rh1 102.3(3) . . . . ?
C32 C33 C42 C44 -84.8(3) . . . . ?
C28 C33 C42 C44 94.1(4) . . . . ?
C32 C33 C42 C45 150.9(3) . . . . ?
C28 C33 C42 C45 -30.2(4) . . . . ?
C32 C33 C42 C43 32.8(4) . . . . ?
C28 C33 C42 C43 -148.3(3) . . . . ?
C20 C21 C16 C17 0.8(5) . . . . ?
C20 C21 C16 P3 -177.8(3) . . . . ?
C22 P3 C16 C21 54.0(3) . . . . ?
C7 P3 C16 C21 -59.7(3) . . . . ?
B1 P3 C16 C21 173.4(3) . . . . ?
C22 P3 C16 C17 -124.6(3) . . . . ?
C7 P3 C16 C17 121.7(3) . . . . ?
B1 P3 C16 C17 -5.2(3) . . . . ?
C30 C29 C34 C35 -166.9(3) . . . . ?
C28 C29 C34 C35 13.5(5) . . . . ?
C30 C29 C34 C37 -48.0(4) . . . . ?
C28 C29 C34 C37 132.4(4) . . . . ?
C30 C29 C34 C36 70.4(4) . . . . ?
C28 C29 C34 C36 -109.2(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 C8 178.0(3) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C12 C6 C5 C4 176.8(4) . . . . ?
C3 C4 C5 C6 -3.3(5) . . . . ?
C8 C4 C5 C6 -180.0(3) . . . . ?
C3 C4 C8 C10 12.9(5) . . . . ?
C5 C4 C8 C10 -170.5(4) . . . . ?
C3 C4 C8 C11 135.4(4) . . . . ?
C5 C4 C8 C11 -48.0(5) . . . . ?
C3 C4 C8 C9 -105.9(4) . . . . ?
C5 C4 C8 C9 70.6(4) . . . . ?
C21 C16 C17 C18 -1.2(6) . . . . ?
P3 C16 C17 C18 177.4(3) . . . . ?
C50 C51 C52 C53 93.2(5) . . . . ?
Rh1 C51 C52 C53 13.1(5) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C26 C25 C24 C23 1.0(6) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C47 C46 C53 C52 -41.6(5) . . . . ?
Rh1 C46 C53 C52 40.3(4) . . . . ?
C51 C52 C53 C46 -35.4(5) . . . . ?
C52 C51 C50 C49 -2.0(6) . . . . ?
Rh1 C51 C50 C49 99.3(4) . . . . ?
C52 C51 C50 Rh1 -101.3(3) . . . . ?
C5 C6 C12 C14 122.2(4) . . . . ?
C1 C6 C12 C14 -60.7(5) . . . . ?
C5 C6 C12 C13 2.1(6) . . . . ?
C1 C6 C12 C13 179.2(4) . . . . ?
C5 C6 C12 C15 -115.7(4) . . . . ?
C1 C6 C12 C15 61.4(5) . . . . ?
C51 C50 C49 C48 -42.0(6) . . . . ?
Rh1 C50 C49 C48 40.3(4) . . . . ?
C21 C20 C19 C18 -0.5(6) . . . . ?
C46 C47 C48 C49 92.7(5) . . . . ?
Rh1 C47 C48 C49 12.1(5) . . . . ?
C50 C49 C48 C47 -35.9(5) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C20 C19 C18 C17 0.1(6) . . . . ?
Cl2 C55 C54 Cl1 63.9(4) . . . . ?
Cl3 C56 C57 Cl4 137.9(12) . . . . ?
Cl5 C58 C59 Cl6 -96(3) . . . . ?

#==============================================================================



#==============================================================================
#     End of CIF
#==============================================================================


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
