# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_wo103wo
_database_code_depnum_ccdc_archive 'CCDC 2129858'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 Cl P4 Rh, C12 H8 B O4, C4 H8 O'
_chemical_formula_sum            'C28 H52 B Cl O5 P4 Rh'
_chemical_formula_weight         741.74

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   33.9797(7)
_cell_length_b                   15.7885(4)
_cell_length_c                   13.0676(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7010.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    63735
_cell_measurement_theta_min      4.2810
_cell_measurement_theta_max      76.9440

_exptl_crystal_recrystallization_method 
;
 From a solution in THF-d8 at ambient temperature over a course of eight days.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hampton
 loop and placed in a cold nitrogen gas stream on the diffractometer.
 


 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 70 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 3 s (low 2θ angles) or 9 s (high 2θ angles).
 Nominal crystal to detector distance 32 mm.
;

_exptl_crystal_description       fragement
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    6.638
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (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.

 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
 - Detector area scaling
 - B-factor correction
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            166289
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         78.517
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             14341
_reflns_number_gt                12946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.935

_reflns_special_details          
;
 Due to crystal decomposition during the measurement a completeness
 of only 97% was obtained.

 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 The crystal was refined as a two-component inversion twin, the twin factor
 refined to 0.48(2).

 Large unaccounted residual electron density is located at both rhodium atoms,
 possibly an effect imperfect absorption correction using soft Cu radiation.
 However, no significant residual electron density was found in a position
 an expected hydrido ligand would occupy, but the presence of this additional
 hydrido ligand is proposed on the basis of analogy to the reported structure 
 of [(Me3P)4RhH(Cl)][B(1,2-O2C6Br4)2] (N. C. Norman, A. G. Orpen, M. J. Quayle 
 and E. G. Robins, Acta Cryst., 2000, C56, 50-52.).

 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Non disordered methyl groups were treated as a rigid bodies and allowed to
 rotate about the E-CH3 bond but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+17.5441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.482(16)
_chemical_absolute_configuration unk
_refine_ls_abs_structure_details 'Flack (1983), 6664 Friedel pairs'
_refine_ls_number_reflns         14341
_refine_ls_number_parameters     746
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3958(3) 0.6095(7) 1.0184(8) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.411973 0.564680 0.987894 0.056 Uiso 1 1 calc R U . . .
H1B H 0.368681 0.589529 1.025627 0.056 Uiso 1 1 calc R U . . .
H1C H 0.406371 0.624227 1.085922 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4494(3) 0.7208(7) 0.9367(10) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.459314 0.716896 1.006970 0.067 Uiso 1 1 calc R U . . .
H2B H 0.454955 0.777288 0.909271 0.067 Uiso 1 1 calc R U . . .
H2C H 0.462376 0.677977 0.894172 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3781(4) 0.7878(8) 1.0180(8) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.393260 0.789485 1.081751 0.068 Uiso 1 1 calc R U . . .
H3B H 0.350300 0.777371 1.033746 0.068 Uiso 1 1 calc R U . . .
H3C H 0.380672 0.842102 0.982328 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4537(4) 0.7698(9) 0.6642(13) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.454104 0.745939 0.594936 0.086 Uiso 1 1 calc R U . . .
H4B H 0.465621 0.729505 0.712012 0.086 Uiso 1 1 calc R U . . .
H4C H 0.468591 0.822925 0.665127 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3819(4) 0.8426(8) 0.5925(9) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.395263 0.896826 0.581192 0.067 Uiso 1 1 calc R U . . .
H5B H 0.353872 0.852731 0.605182 0.067 Uiso 1 1 calc R U . . .
H5C H 0.384945 0.806777 0.531788 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4069(3) 0.8839(6) 0.7873(12) 0.048(3) Uani 1 1 d . . . . .
H6A H 0.411628 0.934777 0.746203 0.071 Uiso 1 1 calc R U . . .
H6B H 0.428628 0.875947 0.835598 0.071 Uiso 1 1 calc R U . . .
H6C H 0.382181 0.890430 0.825347 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3127(4) 0.6745(8) 0.5403(10) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.308998 0.643194 0.476317 0.067 Uiso 1 1 calc R U . . .
H7B H 0.320097 0.733128 0.524877 0.067 Uiso 1 1 calc R U . . .
H7C H 0.288139 0.674034 0.579601 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3394(4) 0.5125(8) 0.6100(10) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.317080 0.500993 0.655406 0.069 Uiso 1 1 calc R U . . .
H8B H 0.362190 0.479189 0.632064 0.069 Uiso 1 1 calc R U . . .
H8C H 0.332384 0.496906 0.539691 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3929(4) 0.6215(8) 0.5246(9) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.385793 0.586500 0.465446 0.069 Uiso 1 1 calc R U . . .
H9B H 0.416008 0.597079 0.558515 0.069 Uiso 1 1 calc R U . . .
H9C H 0.399038 0.679056 0.501590 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2705(3) 0.6097(8) 0.7782(10) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.274974 0.583394 0.711261 0.065 Uiso 1 1 calc R U . . .
H10B H 0.261891 0.668392 0.768655 0.065 Uiso 1 1 calc R U . . .
H10C H 0.250111 0.578085 0.815074 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3226(4) 0.4967(7) 0.8849(9) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.296883 0.468459 0.884948 0.067 Uiso 1 1 calc R U . . .
H11B H 0.334447 0.492199 0.953022 0.067 Uiso 1 1 calc R U . . .
H11C H 0.339784 0.469646 0.834435 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2967(4) 0.6548(7) 0.9709(10) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.290170 0.714522 0.959079 0.068 Uiso 1 1 calc R U . . .
H12B H 0.316540 0.650689 1.025015 0.068 Uiso 1 1 calc R U . . .
H12C H 0.272912 0.624188 0.991815 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3578(4) 1.2020(8) 0.7392(10) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3913(4) 1.1511(7) 0.7369(10) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.4293(4) 1.1815(7) 0.7384(11) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.451416 1.145148 0.732085 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4333(4) 1.2689(8) 0.7499(10) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.458853 1.292926 0.755425 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4004(5) 1.3216(8) 0.7535(12) 0.057(4) Uani 1 1 d . . . . .
H17 H 0.403929 1.381065 0.759769 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3628(5) 1.2892(8) 0.7480(13) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.340581 1.325816 0.750259 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2972(3) 0.9568(7) 0.7871(8) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.2950(4) 0.9607(8) 0.6793(9) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.2702(4) 0.9051(8) 0.6279(10) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.267506 0.908062 0.555607 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2495(4) 0.8452(9) 0.6841(13) 0.059(4) Uani 1 1 d . . . . .
H22 H 0.233069 0.806063 0.649144 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2523(4) 0.8410(8) 0.7909(12) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.237421 0.799997 0.827474 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2772(3) 0.8979(7) 0.8448(10) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.279886 0.895327 0.917066 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3283(6) 0.0041(8) 0.3775(12) 0.069(5) Uani 1 1 d . . . . .
H25A H 0.312105 -0.007956 0.437831 0.104 Uiso 1 1 calc R U . . .
H25B H 0.356117 -0.004163 0.394480 0.104 Uiso 1 1 calc R U . . .
H25C H 0.320885 -0.034215 0.321771 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3052(5) 0.1678(9) 0.4554(10) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.293303 0.222503 0.438189 0.082 Uiso 1 1 calc R U . . .
H26B H 0.328262 0.176990 0.499102 0.082 Uiso 1 1 calc R U . . .
H26C H 0.285966 0.132803 0.491932 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2723(4) 0.1098(11) 0.2751(16) 0.076(5) Uani 1 1 d . . . . .
H27A H 0.274496 0.079538 0.209873 0.114 Uiso 1 1 calc R U . . .
H27B H 0.262941 0.167610 0.262522 0.114 Uiso 1 1 calc R U . . .
H27C H 0.253523 0.080217 0.319522 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3361(5) -0.0012(9) 0.1037(12) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.308291 -0.010902 0.088152 0.089 Uiso 1 1 calc R U . . .
H28B H 0.341709 -0.019957 0.173750 0.089 Uiso 1 1 calc R U . . .
H28C H 0.352485 -0.033328 0.055632 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3044(5) 0.1503(16) 0.0262(18) 0.094(7) Uani 1 1 d . . . . .
H29A H 0.310779 0.159346 -0.046101 0.141 Uiso 1 1 calc R U . . .
H29B H 0.296337 0.204093 0.057168 0.141 Uiso 1 1 calc R U . . .
H29C H 0.282792 0.109334 0.031684 0.141 Uiso 1 1 calc R U . . .
C30 C 0.3851(5) 0.0999(11) -0.0064(11) 0.067(4) Uani 1 1 d . . . . .
H30A H 0.375379 0.063677 -0.061836 0.101 Uiso 1 1 calc R U . . .
H30B H 0.408733 0.074547 0.023624 0.101 Uiso 1 1 calc R U . . .
H30C H 0.391435 0.156058 -0.033610 0.101 Uiso 1 1 calc R U . . .
C31 C 0.3713(6) 0.3238(11) 0.0301(14) 0.073(5) Uani 1 1 d . . . . .
H31A H 0.389130 0.354481 -0.015905 0.110 Uiso 1 1 calc R U . . .
H31B H 0.350536 0.362116 0.053675 0.110 Uiso 1 1 calc R U . . .
H31C H 0.359540 0.276007 -0.006538 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4482(4) 0.2603(9) 0.0959(14) 0.062(4) Uani 1 1 d . . . . .
H32A H 0.464245 0.311933 0.097005 0.093 Uiso 1 1 calc R U . . .
H32B H 0.446694 0.238670 0.025733 0.093 Uiso 1 1 calc R U . . .
H32C H 0.460340 0.217428 0.140100 0.093 Uiso 1 1 calc R U . . .
C33 C 0.4058(6) 0.3846(8) 0.214(2) 0.096(8) Uani 1 1 d . . . . .
H33A H 0.433212 0.389694 0.236866 0.144 Uiso 1 1 calc R U . . .
H33B H 0.388449 0.384270 0.274374 0.144 Uiso 1 1 calc R U . . .
H33C H 0.399070 0.432651 0.170364 0.144 Uiso 1 1 calc R U . . .
C34 C 0.3836(6) 0.3147(12) 0.4547(17) 0.081(6) Uani 1 1 d . . . . .
H34A H 0.397973 0.320889 0.519272 0.121 Uiso 1 1 calc R U . . .
H34B H 0.355414 0.308369 0.469051 0.121 Uiso 1 1 calc R U . . .
H34C H 0.387762 0.365154 0.412349 0.121 Uiso 1 1 calc R U . . .
C35 C 0.4537(4) 0.2394(12) 0.3722(14) 0.069(4) Uani 1 1 d . . . . .
H35A H 0.458119 0.281072 0.317800 0.104 Uiso 1 1 calc R U . . .
H35B H 0.466715 0.186101 0.354291 0.104 Uiso 1 1 calc R U . . .
H35C H 0.464520 0.260953 0.436669 0.104 Uiso 1 1 calc R U . . .
C36 C 0.4021(6) 0.1329(12) 0.4837(12) 0.074(5) Uani 1 1 d . . . . .
H36A H 0.419702 0.087802 0.459863 0.111 Uiso 1 1 calc R U . . .
H36B H 0.375470 0.110194 0.492068 0.111 Uiso 1 1 calc R U . . .
H36C H 0.411583 0.154676 0.549439 0.111 Uiso 1 1 calc R U . . .
C37 C 0.3614(3) 0.7045(7) 0.2834(9) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.3944(3) 0.6512(6) 0.2737(8) 0.0312(18) Uani 1 1 d . . . . .
C39 C 0.4318(3) 0.6844(7) 0.2734(11) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.454141 0.649014 0.264136 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4361(4) 0.7728(8) 0.2872(9) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.461664 0.797181 0.288186 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4034(4) 0.8242(7) 0.2994(9) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.406807 0.883090 0.311421 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3651(3) 0.7901(7) 0.2943(8) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.342581 0.825573 0.298268 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3000(3) 0.4549(6) 0.3077(8) 0.033(2) Uani 1 1 d . . . . .
C44 C 0.2992(3) 0.4648(7) 0.2016(8) 0.035(2) Uani 1 1 d . . . . .
C45 C 0.2743(3) 0.4139(8) 0.1428(9) 0.041(2) Uani 1 1 d . . . . .
H45 H 0.272344 0.421393 0.070805 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2526(3) 0.3520(8) 0.1928(10) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.236014 0.315710 0.154006 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2544(3) 0.3419(7) 0.2982(11) 0.044(3) Uani 1 1 d . . . . .
H47 H 0.239110 0.299246 0.330390 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2787(3) 0.3943(6) 0.3576(8) 0.0339(19) Uani 1 1 d . . . . .
H48 H 0.280340 0.387845 0.429731 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4887(4) 1.0001(8) 0.8979(10) 0.051(3) Uani 1 1 d . . . . .
H49A H 0.462090 1.025292 0.891831 0.062 Uiso 1 1 calc R U . . .
H49B H 0.500889 0.998236 0.829171 0.062 Uiso 1 1 calc R U . . .
C50 C 0.5140(6) 1.0513(10) 0.9717(13) 0.067(4) Uani 1 1 d . . . . .
H50A H 0.541801 1.051800 0.949100 0.081 Uiso 1 1 calc R U . . .
H50B H 0.504454 1.110396 0.976440 0.081 Uiso 1 1 calc R U . . .
C51 C 0.5098(4) 1.0066(8) 1.0731(9) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.497453 1.044244 1.124399 0.059 Uiso 1 1 calc R U . . .
H51B H 0.535846 0.988274 1.099038 0.059 Uiso 1 1 calc R U . . .
C52 C 0.4837(4) 0.9304(9) 1.0513(10) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.493309 0.879676 1.088226 0.062 Uiso 1 1 calc R U . . .
H52B H 0.456199 0.941750 1.072047 0.062 Uiso 1 1 calc R U . . .
C53 C 0.4943(4) 0.4419(10) -0.0595(14) 0.065(4) Uani 1 1 d . . . . .
H53A H 0.478530 0.431654 -0.121933 0.078 Uiso 1 1 calc R U . . .
H53B H 0.509947 0.390401 -0.044884 0.078 Uiso 1 1 calc R U . . .
C54 C 0.5205(4) 0.5142(9) -0.0753(13) 0.058(3) Uani 1 1 d . . . . .
H54A H 0.508763 0.556868 -0.121597 0.070 Uiso 1 1 calc R U . . .
H54B H 0.546462 0.496432 -0.102326 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5238(5) 0.5488(8) 0.0404(13) 0.059(3) Uani 1 1 d . . . . .
H55A H 0.550812 0.542515 0.067538 0.071 Uiso 1 1 calc R U . . .
H55B H 0.515739 0.608971 0.045144 0.071 Uiso 1 1 calc R U . . .
C56 C 0.4955(4) 0.4924(9) 0.0954(13) 0.057(3) Uani 1 1 d . . . . .
H56A H 0.509717 0.446214 0.130848 0.069 Uiso 1 1 calc R U . . .
H56B H 0.480320 0.525007 0.146677 0.069 Uiso 1 1 calc R U . . .
B1 B 0.3371(4) 1.0672(7) 0.7293(9) 0.040(3) Uani 1 1 d . . . . .
B2 B 0.3397(4) 0.5675(7) 0.2640(8) 0.033(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41933(7) 0.56505(15) 0.76812(18) 0.0347(5) Uani 1 1 d . . . . .
Cl2 Cl 0.42050(7) 0.06771(16) 0.2358(2) 0.0401(5) Uani 1 1 d . . . . .
O1 O 0.3246(3) 1.1571(5) 0.7349(7) 0.0459(18) Uani 1 1 d . . . . .
O2 O 0.3797(3) 1.0682(5) 0.7245(6) 0.0437(18) Uani 1 1 d . . . . .
O3 O 0.3219(2) 1.0178(5) 0.8218(5) 0.0396(16) Uani 1 1 d . . . . .
O4 O 0.3173(3) 1.0242(6) 0.6423(6) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.3283(2) 0.6573(5) 0.2770(7) 0.0372(14) Uani 1 1 d . . . . .
O6 O 0.3831(2) 0.5703(4) 0.2608(5) 0.0353(15) Uani 1 1 d . . . . .
O7 O 0.3251(2) 0.5131(4) 0.3502(5) 0.0345(15) Uani 1 1 d . . . . .
O8 O 0.3225(3) 0.5290(5) 0.1708(6) 0.0405(17) Uani 1 1 d . . . . .
O9 O 0.4865(4) 0.9183(6) 0.9404(8) 0.067(3) Uani 1 1 d . . . . .
O10 O 0.4703(4) 0.4593(8) 0.0202(10) 0.078(3) Uani 1 1 d . . . . .
P1 P 0.39679(7) 0.70262(16) 0.93620(18) 0.0311(5) Uani 1 1 d . . . . .
P2 P 0.40334(7) 0.79016(16) 0.7018(2) 0.0378(5) Uani 1 1 d . . . . .
P3 P 0.35149(7) 0.62474(15) 0.61499(18) 0.0317(5) Uani 1 1 d . . . . .
P4 P 0.31617(6) 0.60808(15) 0.8521(2) 0.0312(5) Uani 1 1 d . . . . .
P5 P 0.32040(10) 0.11357(17) 0.3373(3) 0.0490(7) Uani 1 1 d . . . . .
P6 P 0.34705(8) 0.1099(2) 0.0921(2) 0.0491(7) Uani 1 1 d . . . . .
P7 P 0.39941(10) 0.28395(19) 0.1417(3) 0.0567(9) Uani 1 1 d . . . . .
P8 P 0.40136(9) 0.2213(2) 0.3868(3) 0.0552(8) Uani 1 1 d . . . . .
Rh1 Rh 0.36862(2) 0.67851(4) 0.77524(4) 0.0247(2) Uani 1 1 d . . . . .
Rh2 Rh 0.36880(2) 0.17949(4) 0.23712(4) 0.0250(2) 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
C1 P1 1.821(12) . ?
C2 P1 1.810(11) . ?
C3 P1 1.832(12) . ?
C4 P2 1.809(12) . ?
C5 P2 1.805(11) . ?
C6 P2 1.859(13) . ?
C7 P3 1.818(12) . ?
C8 P3 1.820(12) . ?
C9 P3 1.839(12) . ?
C10 P4 1.828(11) . ?
C11 P4 1.823(12) . ?
C12 P4 1.843(11) . ?
C13 O1 1.334(17) . ?
C13 C18 1.392(19) . ?
C13 C14 1.392(18) . ?
C14 O2 1.375(15) . ?
C14 C15 1.38(2) . ?
C15 C16 1.395(18) . ?
C16 C17 1.40(2) . ?
C17 C18 1.38(2) . ?
C19 O3 1.354(14) . ?
C19 C24 1.378(17) . ?
C19 C20 1.412(14) . ?
C20 O4 1.346(18) . ?
C20 C21 1.390(18) . ?
C21 C22 1.39(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.420(18) . ?
C25 P5 1.826(13) . ?
C26 P5 1.839(13) . ?
C27 P5 1.828(18) . ?
C28 P6 1.799(14) . ?
C29 P6 1.803(19) . ?
C30 P6 1.830(16) . ?
C31 P7 1.853(18) . ?
C32 P7 1.803(13) . ?
C33 P7 1.864(19) . ?
C34 P8 1.824(16) . ?
C35 P8 1.811(14) . ?
C36 P8 1.885(17) . ?
C37 O5 1.352(15) . ?
C37 C42 1.364(17) . ?
C37 C38 1.408(15) . ?
C38 O6 1.345(12) . ?
C38 C39 1.375(16) . ?
C39 C40 1.415(17) . ?
C40 C41 1.385(19) . ?
C41 C42 1.410(18) . ?
C43 C48 1.364(15) . ?
C43 O7 1.371(13) . ?
C43 C44 1.396(15) . ?
C44 O8 1.348(14) . ?
C44 C45 1.396(16) . ?
C45 C46 1.389(17) . ?
C46 C47 1.387(19) . ?
C47 C48 1.403(17) . ?
C49 O9 1.407(17) . ?
C49 C50 1.52(2) . ?
C50 C51 1.51(2) . ?
C51 C52 1.522(18) . ?
C52 O9 1.464(17) . ?
C53 O10 1.35(2) . ?
C53 C54 1.46(2) . ?
C54 C55 1.61(2) . ?
C55 C56 1.49(2) . ?
C56 O10 1.40(2) . ?
B1 O2 1.450(17) . ?
B1 O1 1.484(14) . ?
B1 O4 1.486(15) . ?
B1 O3 1.529(14) . ?
B2 O6 1.477(15) . ?
B2 O5 1.479(13) . ?
B2 O8 1.481(13) . ?
B2 O7 1.500(13) . ?
Cl1 Rh1 2.487(2) . ?
Cl2 Rh2 2.490(2) . ?
P1 Rh1 2.342(2) . ?
P2 Rh1 2.328(2) . ?
P3 Rh1 2.334(2) . ?
P4 Rh1 2.328(2) . ?
P5 Rh2 2.346(3) . ?
P6 Rh2 2.312(3) . ?
P7 Rh2 2.314(3) . ?
P8 Rh2 2.342(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
O1 C13 C18 129.1(12) . . ?
O1 C13 C14 112.5(11) . . ?
C18 C13 C14 118.4(13) . . ?
O2 C14 C15 126.9(11) . . ?
O2 C14 C13 108.6(11) . . ?
C15 C14 C13 124.2(12) . . ?
C14 C15 C16 116.0(12) . . ?
C15 C16 C17 121.0(13) . . ?
C18 C17 C16 121.4(12) . . ?
C17 C18 C13 118.9(12) . . ?
O3 C19 C24 127.1(9) . . ?
O3 C19 C20 109.6(10) . . ?
C24 C19 C20 123.3(12) . . ?
O4 C20 C21 129.6(11) . . ?
O4 C20 C19 111.2(11) . . ?
C21 C20 C19 119.2(13) . . ?
C22 C21 C20 118.8(12) . . ?
C21 C22 C23 121.7(12) . . ?
C22 C23 C24 120.3(14) . . ?
C19 C24 C23 116.8(12) . . ?
O5 C37 C42 129.0(10) . . ?
O5 C37 C38 109.1(10) . . ?
C42 C37 C38 121.9(11) . . ?
O6 C38 C39 128.7(9) . . ?
O6 C38 C37 110.6(9) . . ?
C39 C38 C37 120.6(10) . . ?
C38 C39 C40 118.1(11) . . ?
C41 C40 C39 120.7(11) . . ?
C40 C41 C42 120.7(10) . . ?
C37 C42 C41 117.9(11) . . ?
C48 C43 O7 127.3(9) . . ?
C48 C43 C44 122.8(10) . . ?
O7 C43 C44 109.9(9) . . ?
O8 C44 C45 128.6(10) . . ?
O8 C44 C43 111.6(9) . . ?
C45 C44 C43 119.7(11) . . ?
C46 C45 C44 117.9(11) . . ?
C47 C46 C45 121.6(11) . . ?
C46 C47 C48 120.5(11) . . ?
C43 C48 C47 117.5(10) . . ?
O9 C49 C50 105.4(11) . . ?
C51 C50 C49 104.8(12) . . ?
C50 C51 C52 105.1(11) . . ?
O9 C52 C51 104.5(11) . . ?
O10 C53 C54 108.5(14) . . ?
C53 C54 C55 100.0(13) . . ?
C56 C55 C54 101.8(12) . . ?
O10 C56 C55 106.1(14) . . ?
O2 B1 O1 106.1(9) . . ?
O2 B1 O4 115.2(10) . . ?
O1 B1 O4 110.2(10) . . ?
O2 B1 O3 112.2(9) . . ?
O1 B1 O3 110.6(9) . . ?
O4 B1 O3 102.6(9) . . ?
O6 B2 O5 103.6(8) . . ?
O6 B2 O8 112.5(8) . . ?
O5 B2 O8 112.6(8) . . ?
O6 B2 O7 111.6(8) . . ?
O5 B2 O7 112.1(9) . . ?
O8 B2 O7 104.6(8) . . ?
C13 O1 B1 105.5(9) . . ?
C14 O2 B1 106.9(9) . . ?
C19 O3 B1 108.0(8) . . ?
C20 O4 B1 108.7(9) . . ?
C37 O5 B2 108.6(8) . . ?
C38 O6 B2 108.1(7) . . ?
C43 O7 B2 106.5(7) . . ?
C44 O8 B2 107.2(8) . . ?
C49 O9 C52 106.0(9) . . ?
C53 O10 C56 104.4(13) . . ?
C2 P1 C1 98.2(5) . . ?
C2 P1 C3 103.0(6) . . ?
C1 P1 C3 104.0(5) . . ?
C2 P1 Rh1 115.6(4) . . ?
C1 P1 Rh1 113.0(3) . . ?
C3 P1 Rh1 120.1(4) . . ?
C5 P2 C4 104.4(6) . . ?
C5 P2 C6 97.8(6) . . ?
C4 P2 C6 104.1(7) . . ?
C5 P2 Rh1 118.0(4) . . ?
C4 P2 Rh1 117.2(4) . . ?
C6 P2 Rh1 112.8(4) . . ?
C7 P3 C8 103.8(6) . . ?
C7 P3 C9 102.8(6) . . ?
C8 P3 C9 97.0(6) . . ?
C7 P3 Rh1 120.3(4) . . ?
C8 P3 Rh1 116.3(4) . . ?
C9 P3 Rh1 113.3(4) . . ?
C11 P4 C10 103.8(6) . . ?
C11 P4 C12 103.3(6) . . ?
C10 P4 C12 97.7(6) . . ?
C11 P4 Rh1 118.1(4) . . ?
C10 P4 Rh1 114.6(4) . . ?
C12 P4 Rh1 116.6(4) . . ?
C25 P5 C27 103.2(9) . . ?
C25 P5 C26 103.9(7) . . ?
C27 P5 C26 97.9(8) . . ?
C25 P5 Rh2 118.5(6) . . ?
C27 P5 Rh2 113.2(6) . . ?
C26 P5 Rh2 117.3(5) . . ?
C28 P6 C29 102.7(10) . . ?
C28 P6 C30 96.9(8) . . ?
C29 P6 C30 105.2(9) . . ?
C28 P6 Rh2 117.4(5) . . ?
C29 P6 Rh2 118.7(6) . . ?
C30 P6 Rh2 113.1(5) . . ?
C32 P7 C31 106.4(8) . . ?
C32 P7 C33 103.8(8) . . ?
C31 P7 C33 99.9(10) . . ?
C32 P7 Rh2 116.4(5) . . ?
C31 P7 Rh2 115.8(6) . . ?
C33 P7 Rh2 112.6(7) . . ?
C35 P8 C34 104.4(8) . . ?
C35 P8 C36 100.0(9) . . ?
C34 P8 C36 106.1(10) . . ?
C35 P8 Rh2 114.9(5) . . ?
C34 P8 Rh2 118.5(7) . . ?
C36 P8 Rh2 111.0(6) . . ?
P2 Rh1 P4 158.01(9) . . ?
P2 Rh1 P3 91.84(10) . . ?
P4 Rh1 P3 91.27(9) . . ?
P2 Rh1 P1 92.29(10) . . ?
P4 Rh1 P1 90.19(9) . . ?
P3 Rh1 P1 165.26(9) . . ?
P2 Rh1 Cl1 100.30(9) . . ?
P4 Rh1 Cl1 101.68(8) . . ?
P3 Rh1 Cl1 82.95(8) . . ?
P1 Rh1 Cl1 82.39(8) . . ?
P6 Rh2 P7 92.35(15) . . ?
P6 Rh2 P8 165.82(12) . . ?
P7 Rh2 P8 92.09(15) . . ?
P6 Rh2 P5 91.29(12) . . ?
P7 Rh2 P5 158.75(11) . . ?
P8 Rh2 P5 89.44(14) . . ?
P6 Rh2 Cl2 83.28(10) . . ?
P7 Rh2 Cl2 100.62(10) . . ?
P8 Rh2 Cl2 82.67(10) . . ?
P5 Rh2 Cl2 100.60(10) . . ?

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
O1 C13 C14 O2 3.6(15) . . . . ?
C18 C13 C14 O2 -178.0(13) . . . . ?
O1 C13 C14 C15 178.7(13) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
O2 C14 C15 C16 178.6(12) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
O1 C13 C18 C17 178.5(14) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
O3 C19 C20 O4 -1.0(14) . . . . ?
C24 C19 C20 O4 179.8(10) . . . . ?
O3 C19 C20 C21 -178.1(10) . . . . ?
C24 C19 C20 C21 2.8(18) . . . . ?
O4 C20 C21 C22 -178.8(12) . . . . ?
C19 C20 C21 C22 -2.4(18) . . . . ?
C20 C21 C22 C23 1.6(19) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
O3 C19 C24 C23 178.8(10) . . . . ?
C20 C19 C24 C23 -2.2(16) . . . . ?
C22 C23 C24 C19 1.3(17) . . . . ?
O5 C37 C38 O6 0.2(13) . . . . ?
C42 C37 C38 O6 -178.1(10) . . . . ?
O5 C37 C38 C39 177.3(11) . . . . ?
C42 C37 C38 C39 -0.9(18) . . . . ?
O6 C38 C39 C40 179.0(11) . . . . ?
C37 C38 C39 C40 2.5(19) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C42 -2.5(19) . . . . ?
O5 C37 C42 C41 179.8(11) . . . . ?
C38 C37 C42 C41 -2.3(17) . . . . ?
C40 C41 C42 C37 4.0(17) . . . . ?
C48 C43 C44 O8 179.8(9) . . . . ?
O7 C43 C44 O8 -1.1(12) . . . . ?
C48 C43 C44 C45 3.1(16) . . . . ?
O7 C43 C44 C45 -177.7(9) . . . . ?
O8 C44 C45 C46 -179.0(10) . . . . ?
C43 C44 C45 C46 -3.0(16) . . . . ?
C44 C45 C46 C47 1.7(17) . . . . ?
C45 C46 C47 C48 -0.3(17) . . . . ?
O7 C43 C48 C47 179.3(9) . . . . ?
C44 C43 C48 C47 -1.7(15) . . . . ?
C46 C47 C48 C43 0.3(15) . . . . ?
O9 C49 C50 C51 -24.4(17) . . . . ?
C49 C50 C51 C52 2.2(17) . . . . ?
C50 C51 C52 O9 19.8(16) . . . . ?
O10 C53 C54 C55 30.3(16) . . . . ?
C53 C54 C55 C56 -4.8(14) . . . . ?
C54 C55 C56 O10 -20.4(14) . . . . ?
C18 C13 O1 B1 -178.1(15) . . . . ?
C14 C13 O1 B1 0.1(13) . . . . ?
O2 B1 O1 C13 -3.5(12) . . . . ?
O4 B1 O1 C13 -128.8(12) . . . . ?
O3 B1 O1 C13 118.5(11) . . . . ?
C15 C14 O2 B1 179.3(12) . . . . ?
C13 C14 O2 B1 -5.7(13) . . . . ?
O1 B1 O2 C14 5.6(12) . . . . ?
O4 B1 O2 C14 127.8(10) . . . . ?
O3 B1 O2 C14 -115.3(10) . . . . ?
C24 C19 O3 B1 179.7(10) . . . . ?
C20 C19 O3 B1 0.6(12) . . . . ?
O2 B1 O3 C19 -124.2(9) . . . . ?
O1 B1 O3 C19 117.5(10) . . . . ?
O4 B1 O3 C19 0.0(11) . . . . ?
C21 C20 O4 B1 177.6(12) . . . . ?
C19 C20 O4 B1 1.0(14) . . . . ?
O2 B1 O4 C20 121.6(11) . . . . ?
O1 B1 O4 C20 -118.4(11) . . . . ?
O3 B1 O4 C20 -0.6(12) . . . . ?
C42 C37 O5 B2 179.1(12) . . . . ?
C38 C37 O5 B2 1.0(12) . . . . ?
O6 B2 O5 C37 -1.6(11) . . . . ?
O8 B2 O5 C37 -123.5(10) . . . . ?
O7 B2 O5 C37 118.8(10) . . . . ?
C39 C38 O6 B2 -178.1(12) . . . . ?
C37 C38 O6 B2 -1.3(11) . . . . ?
O5 B2 O6 C38 1.8(10) . . . . ?
O8 B2 O6 C38 123.7(9) . . . . ?
O7 B2 O6 C38 -119.1(8) . . . . ?
C48 C43 O7 B2 -177.5(10) . . . . ?
C44 C43 O7 B2 3.3(11) . . . . ?
O6 B2 O7 C43 -126.1(8) . . . . ?
O5 B2 O7 C43 118.2(9) . . . . ?
O8 B2 O7 C43 -4.2(10) . . . . ?
C45 C44 O8 B2 174.5(11) . . . . ?
C43 C44 O8 B2 -1.8(12) . . . . ?
O6 B2 O8 C44 124.9(9) . . . . ?
O5 B2 O8 C44 -118.4(10) . . . . ?
O7 B2 O8 C44 3.6(11) . . . . ?
C50 C49 O9 C52 37.9(15) . . . . ?
C51 C52 O9 C49 -36.3(14) . . . . ?
C54 C53 O10 C56 -45.7(16) . . . . ?
C55 C56 O10 C53 40.6(15) . . . . ?

_refine_diff_density_max         2.028
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_wo110wo
_database_code_depnum_ccdc_archive 'CCDC 2129859'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H42 B2 Cl O4 P2 Rh'
_chemical_formula_sum            'C18 H42 B2 Cl O4 P2 Rh'
_chemical_formula_weight         544.43

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'
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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   34.9213(18)
_cell_length_b                   34.9213(18)
_cell_length_c                   11.6219(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12274.1(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9313
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      76.92

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    7.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (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.

 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
   - Detector area scaling
   - B-factor correction
;



_exptl_crystal_recrystallization_method 
;
 From a solution in n-pentane at -40 deg C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a HAMPTON
 mount and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 13 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 10 s (low 2θ angles) or 40 s (high 2θ angles).
 Nominal crystal to detector distance 32 mm.
;


_diffrn_radiation_wavelength     1.54184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23803
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_full        66.597
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.858
_reflns_number_total             4133
_reflns_number_gt                3799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_max     0.714
_reflns_Friedel_fraction_full    0.714

_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.
;


_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;



_refine_special_details          
;
 The dataset may contain a small twinned component that could not be
 Satisfactorily included in the refinement.


 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+24.7747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4133
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1678
_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

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 0.57914(3) 0.71573(2) 0.42768(8) 0.0281(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65416(10) 0.76310(10) 0.3544(3) 0.0439(8) Uani 1 1 d . . . . .
P1 P 0.58955(9) 0.77372(9) 0.5432(3) 0.0273(6) Uani 1 1 d . . . . .
P2 P 0.57246(11) 0.66071(10) 0.3034(3) 0.0383(8) Uani 1 1 d . . . . .
O1 O 0.4925(3) 0.6846(3) 0.3198(9) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.4835(3) 0.6828(4) 0.5106(9) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.5657(3) 0.6876(3) 0.6711(9) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.5357(3) 0.6283(3) 0.5526(10) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.4478(5) 0.6782(5) 0.3425(15) 0.054(4) Uani 1 1 d . . . . .
C2 C 0.4387(5) 0.6600(5) 0.4656(17) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.4173(6) 0.6493(8) 0.2497(19) 0.078(6) Uani 1 1 d . . . . .
H3A H 0.429945 0.661772 0.174308 0.117 Uiso 1 1 calc R U . . .
H3B H 0.388546 0.647495 0.257876 0.117 Uiso 1 1 calc R U . . .
H3C H 0.413494 0.619559 0.256155 0.117 Uiso 1 1 calc R U . . .
C4 C 0.4514(5) 0.7248(5) 0.337(2) 0.065(5) Uani 1 1 d . . . . .
H4A H 0.465181 0.741219 0.407956 0.098 Uiso 1 1 calc R U . . .
H4B H 0.421715 0.721036 0.329562 0.098 Uiso 1 1 calc R U . . .
H4C H 0.469396 0.741282 0.270831 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4207(6) 0.6100(5) 0.471(2) 0.066(5) Uani 1 1 d . . . . .
H5A H 0.431813 0.600838 0.405718 0.099 Uiso 1 1 calc R U . . .
H5B H 0.388342 0.594425 0.469318 0.099 Uiso 1 1 calc R U . . .
H5C H 0.430521 0.602791 0.543156 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4091(5) 0.6706(5) 0.5340(15) 0.052(4) Uani 1 1 d . . . . .
H6A H 0.405157 0.657877 0.611252 0.077 Uiso 1 1 calc R U . . .
H6B H 0.380273 0.658078 0.495819 0.077 Uiso 1 1 calc R U . . .
H6C H 0.422296 0.702743 0.539996 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5454(4) 0.6494(4) 0.7476(13) 0.042(3) Uani 1 1 d . . . . .
C8 C 0.5377(6) 0.6112(4) 0.6640(15) 0.053(4) Uani 1 1 d . . . . .
C9 C 0.5042(7) 0.6470(6) 0.792(2) 0.082(7) Uani 1 1 d . . . . .
H9A H 0.510893 0.676319 0.819245 0.123 Uiso 1 1 calc R U . . .
H9B H 0.492624 0.625988 0.856365 0.123 Uiso 1 1 calc R U . . .
H9C H 0.482119 0.637185 0.730782 0.123 Uiso 1 1 calc R U . . .
C10 C 0.5788(7) 0.6574(6) 0.8387(18) 0.072(5) Uani 1 1 d . . . . .
H10A H 0.607919 0.668433 0.802980 0.107 Uiso 1 1 calc R U . . .
H10B H 0.570344 0.629670 0.879124 0.107 Uiso 1 1 calc R U . . .
H10C H 0.580187 0.679362 0.893549 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4963(7) 0.5676(5) 0.682(2) 0.075(6) Uani 1 1 d . . . . .
H11A H 0.470855 0.572204 0.685973 0.113 Uiso 1 1 calc R U . . .
H11B H 0.498644 0.554283 0.753740 0.113 Uiso 1 1 calc R U . . .
H11C H 0.492399 0.547898 0.617355 0.113 Uiso 1 1 calc R U . . .
C12 C 0.5781(7) 0.6042(7) 0.659(2) 0.080(6) Uani 1 1 d . . . . .
H12A H 0.580808 0.594864 0.581308 0.120 Uiso 1 1 calc R U . . .
H12B H 0.574068 0.581286 0.714397 0.120 Uiso 1 1 calc R U . . .
H12C H 0.605030 0.631915 0.678120 0.120 Uiso 1 1 calc R U . . .
C13 C 0.5473(4) 0.7697(4) 0.6427(13) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.538301 0.744309 0.693765 0.060 Uiso 1 1 calc R U . . .
H13B H 0.521578 0.765893 0.599050 0.060 Uiso 1 1 calc R U . . .
H13C H 0.559256 0.796833 0.688638 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6010(5) 0.8215(4) 0.4553(14) 0.043(3) Uani 1 1 d . . . . .
H14A H 0.612696 0.847894 0.504200 0.065 Uiso 1 1 calc R U . . .
H14B H 0.573665 0.816505 0.418337 0.065 Uiso 1 1 calc R U . . .
H14C H 0.622870 0.825937 0.396235 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6377(4) 0.7947(4) 0.6359(13) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.642498 0.821772 0.673887 0.058 Uiso 1 1 calc R U . . .
H15B H 0.663741 0.801169 0.589609 0.058 Uiso 1 1 calc R U . . .
H15C H 0.632907 0.772413 0.694092 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5210(5) 0.6080(5) 0.2877(16) 0.052(4) Uani 1 1 d . . . . .
H16A H 0.496435 0.613468 0.275026 0.078 Uiso 1 1 calc R U . . .
H16B H 0.515568 0.590394 0.357871 0.078 Uiso 1 1 calc R U . . .
H16C H 0.523479 0.591785 0.221937 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5825(6) 0.6801(5) 0.1558(16) 0.058(4) Uani 1 1 d . . . . .
H17A H 0.609442 0.709087 0.152177 0.087 Uiso 1 1 calc R U . . .
H17B H 0.557368 0.682553 0.127753 0.087 Uiso 1 1 calc R U . . .
H17C H 0.586121 0.659037 0.107764 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6140(5) 0.6449(5) 0.3270(16) 0.056(4) Uani 1 1 d . . . . .
H18A H 0.612450 0.625055 0.265083 0.083 Uiso 1 1 calc R U . . .
H18B H 0.608646 0.629598 0.401054 0.083 Uiso 1 1 calc R U . . .
H18C H 0.643431 0.671349 0.327496 0.083 Uiso 1 1 calc R U . . .
B1 B 0.5136(4) 0.6919(4) 0.4254(12) 0.030(3) Uani 1 1 d . . . . .
B2 B 0.5566(4) 0.6738(4) 0.5591(14) 0.033(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 B2 1.985(15) . ?
Rh1 B1 2.008(14) . ?
Rh1 P1 2.302(3) . ?
Rh1 P2 2.320(3) . ?
Rh1 Cl1 2.448(3) . ?
P1 C15 1.815(13) . ?
P1 C14 1.823(13) . ?
P1 C13 1.825(13) . ?
P2 C17 1.812(18) . ?
P2 C18 1.814(15) . ?
P2 C16 1.829(16) . ?
O1 B1 1.387(17) . ?
O1 C1 1.486(17) . ?
O2 B1 1.360(18) . ?
O2 C2 1.452(17) . ?
O3 B2 1.369(19) . ?
O3 C7 1.457(16) . ?
O4 B2 1.382(16) . ?
O4 C8 1.44(2) . ?
C1 C3 1.50(2) . ?
C1 C2 1.53(3) . ?
C1 C4 1.57(2) . ?
C2 C6 1.49(2) . ?
C2 C5 1.53(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.49(2) . ?
C7 C10 1.50(2) . ?
C7 C8 1.56(2) . ?
C8 C11 1.50(2) . ?
C8 C12 1.55(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Rh1 B1 75.9(5) . . ?
B2 Rh1 P1 91.7(4) . . ?
B1 Rh1 P1 91.1(4) . . ?
B2 Rh1 P2 91.7(4) . . ?
B1 Rh1 P2 91.5(4) . . ?
P1 Rh1 P2 176.14(12) . . ?
B2 Rh1 Cl1 131.4(4) . . ?
B1 Rh1 Cl1 152.7(4) . . ?
P1 Rh1 Cl1 87.91(10) . . ?
P2 Rh1 Cl1 88.48(11) . . ?
C15 P1 C14 103.2(6) . . ?
C15 P1 C13 101.9(7) . . ?
C14 P1 C13 102.9(6) . . ?
C15 P1 Rh1 114.1(4) . . ?
C14 P1 Rh1 110.2(5) . . ?
C13 P1 Rh1 122.4(4) . . ?
C17 P2 C18 102.8(8) . . ?
C17 P2 C16 101.0(9) . . ?
C18 P2 C16 103.9(7) . . ?
C17 P2 Rh1 111.1(5) . . ?
C18 P2 Rh1 113.2(6) . . ?
C16 P2 Rh1 122.5(5) . . ?
B1 O1 C1 106.9(11) . . ?
B1 O2 C2 111.0(12) . . ?
B2 O3 C7 109.7(10) . . ?
B2 O4 C8 108.6(11) . . ?
O1 C1 C3 108.3(13) . . ?
O1 C1 C2 102.3(12) . . ?
C3 C1 C2 117.6(14) . . ?
O1 C1 C4 107.7(11) . . ?
C3 C1 C4 109.4(16) . . ?
C2 C1 C4 111.0(14) . . ?
O2 C2 C6 111.3(13) . . ?
O2 C2 C1 99.6(12) . . ?
C6 C2 C1 114.9(14) . . ?
O2 C2 C5 108.9(14) . . ?
C6 C2 C5 108.5(14) . . ?
C1 C2 C5 113.2(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C9 106.3(11) . . ?
O3 C7 C10 106.4(12) . . ?
C9 C7 C10 113.9(18) . . ?
O3 C7 C8 101.5(12) . . ?
C9 C7 C8 114.9(14) . . ?
C10 C7 C8 112.5(13) . . ?
O4 C8 C11 108.8(14) . . ?
O4 C8 C12 105.5(16) . . ?
C11 C8 C12 109.6(14) . . ?
O4 C8 C7 103.3(11) . . ?
C11 C8 C7 116.6(16) . . ?
C12 C8 C7 112.3(15) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 B1 O1 109.0(11) . . ?
O2 B1 Rh1 132.4(10) . . ?
O1 B1 Rh1 118.5(9) . . ?
O3 B2 O4 110.7(12) . . ?
O3 B2 Rh1 122.4(9) . . ?
O4 B2 Rh1 126.4(11) . . ?

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
B1 O1 C1 C3 -152.0(14) . . . . ?
B1 O1 C1 C2 -27.2(14) . . . . ?
B1 O1 C1 C4 89.8(14) . . . . ?
B1 O2 C2 C6 -149.8(13) . . . . ?
B1 O2 C2 C1 -28.1(15) . . . . ?
B1 O2 C2 C5 90.6(16) . . . . ?
O1 C1 C2 O2 32.0(14) . . . . ?
C3 C1 C2 O2 150.4(15) . . . . ?
C4 C1 C2 O2 -82.6(13) . . . . ?
O1 C1 C2 C6 151.0(12) . . . . ?
C3 C1 C2 C6 -90.6(18) . . . . ?
C4 C1 C2 C6 36.4(16) . . . . ?
O1 C1 C2 C5 -83.5(14) . . . . ?
C3 C1 C2 C5 35(2) . . . . ?
C4 C1 C2 C5 161.9(13) . . . . ?
B2 O3 C7 C9 -100.8(16) . . . . ?
B2 O3 C7 C10 137.4(14) . . . . ?
B2 O3 C7 C8 19.6(14) . . . . ?
B2 O4 C8 C11 146.2(14) . . . . ?
B2 O4 C8 C12 -96.3(14) . . . . ?
B2 O4 C8 C7 21.7(15) . . . . ?
O3 C7 C8 O4 -24.4(14) . . . . ?
C9 C7 C8 O4 89.8(16) . . . . ?
C10 C7 C8 O4 -137.7(14) . . . . ?
O3 C7 C8 C11 -143.6(15) . . . . ?
C9 C7 C8 C11 -29(2) . . . . ?
C10 C7 C8 C11 103.0(18) . . . . ?
O3 C7 C8 C12 88.7(15) . . . . ?
C9 C7 C8 C12 -157.1(16) . . . . ?
C10 C7 C8 C12 -24.6(19) . . . . ?
C2 O2 B1 O1 12.2(15) . . . . ?
C2 O2 B1 Rh1 -171.9(11) . . . . ?
C1 O1 B1 O2 10.5(13) . . . . ?
C1 O1 B1 Rh1 -166.1(9) . . . . ?
C7 O3 B2 O4 -7.2(14) . . . . ?
C7 O3 B2 Rh1 -179.2(9) . . . . ?
C8 O4 B2 O3 -10.2(15) . . . . ?
C8 O4 B2 Rh1 161.4(11) . . . . ?

_refine_diff_density_max         2.059
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_wo76wo
_database_code_depnum_ccdc_archive 'CCDC 2129864'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H52 B2 O4 P4 Rh, C32 H12 B F24, C4 H8 O'
_chemical_formula_sum            'C60 H72 B3 F24 O5 P4 Rh'
_chemical_formula_weight         1588.39

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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8031(4)
_cell_length_b                   26.6122(8)
_cell_length_c                   17.8342(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.991(2)
_cell_angle_gamma                90
_cell_volume                     6987.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38997
_cell_measurement_theta_min      1.8840
_cell_measurement_theta_max      31.3740

_exptl_crystal_description       octahedral
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (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_crystal_recrystallization_method 
;
 From a solution in THF layered with n-pentane at -40°C.
;


_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 mount and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 5 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω. Each frame was exposured 
 for 20 s. Nominal crystal to detector distance 32 mm.
;



_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            84638
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         31.280
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18834
_reflns_number_gt                15872
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;




_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 A disordered THF molecule was refined using split atom model for C58 (SOF
 0.59(2)). Trying to refine the whole molecule over two positioins failed.
 
 Attempt to refine a CF3-groups with a split atom model over 
 two positioins failed.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+8.1589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18834
_refine_ls_number_parameters     900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.49570(16) 0.17055(10) 0.50641(14) 0.0339(5) Uani 1 1 d . . . . .
H1A H 0.443558 0.147916 0.496727 0.051 Uiso 1 1 calc R U . . .
H1B H 0.536755 0.165949 0.467261 0.051 Uiso 1 1 calc R U . . .
H1C H 0.474379 0.205424 0.505799 0.051 Uiso 1 1 calc R U . . .
C2 C 0.57142(15) 0.08871(8) 0.58444(13) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.511978 0.072131 0.578879 0.039 Uiso 1 1 calc R U . . .
H2B H 0.608720 0.074586 0.628016 0.039 Uiso 1 1 calc R U . . .
H2C H 0.601703 0.083281 0.538807 0.039 Uiso 1 1 calc R U . . .
C3 C 0.45756(14) 0.15615(9) 0.65307(14) 0.0294(5) Uani 1 1 d . . . . .
H3A H 0.434977 0.190561 0.657098 0.044 Uiso 1 1 calc R U . . .
H3B H 0.475459 0.142784 0.703648 0.044 Uiso 1 1 calc R U . . .
H3C H 0.409567 0.135047 0.627511 0.044 Uiso 1 1 calc R U . . .
C4 C 0.56138(16) 0.23666(9) 0.80476(13) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.604077 0.218342 0.840558 0.045 Uiso 1 1 calc R U . . .
H4B H 0.511627 0.214266 0.785745 0.045 Uiso 1 1 calc R U . . .
H4C H 0.536770 0.265464 0.830169 0.045 Uiso 1 1 calc R U . . .
C5 C 0.69154(15) 0.30742(9) 0.77465(13) 0.0279(5) Uani 1 1 d . . . . .
H5A H 0.653503 0.329869 0.801549 0.042 Uiso 1 1 calc R U . . .
H5B H 0.721841 0.326829 0.737834 0.042 Uiso 1 1 calc R U . . .
H5C H 0.737326 0.291604 0.810771 0.042 Uiso 1 1 calc R U . . .
C6 C 0.52765(14) 0.29542(8) 0.67602(14) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.504776 0.319675 0.710826 0.041 Uiso 1 1 calc R U . . .
H6B H 0.478464 0.272680 0.656944 0.041 Uiso 1 1 calc R U . . .
H6C H 0.550078 0.313396 0.633721 0.041 Uiso 1 1 calc R U . . .
C7 C 0.79677(15) 0.08793(8) 0.73343(13) 0.0263(4) Uani 1 1 d . . . . .
H7A H 0.856287 0.099657 0.721288 0.039 Uiso 1 1 calc R U . . .
H7B H 0.768287 0.067583 0.691654 0.039 Uiso 1 1 calc R U . . .
H7C H 0.804411 0.067542 0.779418 0.039 Uiso 1 1 calc R U . . .
C8 C 0.62951(15) 0.10949(9) 0.78458(13) 0.0279(5) Uani 1 1 d . . . . .
H8A H 0.596623 0.089728 0.744133 0.042 Uiso 1 1 calc R U . . .
H8B H 0.588404 0.134343 0.803204 0.042 Uiso 1 1 calc R U . . .
H8C H 0.652378 0.087103 0.825895 0.042 Uiso 1 1 calc R U . . .
C9 C 0.78004(15) 0.16618(9) 0.83741(11) 0.0261(4) Uani 1 1 d . . . . .
H9A H 0.774668 0.141490 0.877474 0.039 Uiso 1 1 calc R U . . .
H9B H 0.750554 0.197602 0.849987 0.039 Uiso 1 1 calc R U . . .
H9C H 0.844385 0.172527 0.832573 0.039 Uiso 1 1 calc R U . . .
C10 C 0.62758(13) 0.26320(8) 0.47445(11) 0.0227(4) Uani 1 1 d . . . . .
H10A H 0.644647 0.288980 0.439309 0.034 Uiso 1 1 calc R U . . .
H10B H 0.569111 0.272016 0.492121 0.034 Uiso 1 1 calc R U . . .
H10C H 0.622377 0.230616 0.448754 0.034 Uiso 1 1 calc R U . . .
C11 C 0.81546(13) 0.25241(8) 0.50524(11) 0.0212(4) Uani 1 1 d . . . . .
H11A H 0.816079 0.218795 0.482861 0.032 Uiso 1 1 calc R U . . .
H11B H 0.869810 0.256871 0.540964 0.032 Uiso 1 1 calc R U . . .
H11C H 0.814815 0.277787 0.465369 0.032 Uiso 1 1 calc R U . . .
C12 C 0.72463(14) 0.32605(7) 0.57853(12) 0.0216(4) Uani 1 1 d . . . . .
H12A H 0.733557 0.345409 0.533139 0.032 Uiso 1 1 calc R U . . .
H12B H 0.776785 0.331036 0.616374 0.032 Uiso 1 1 calc R U . . .
H12C H 0.669161 0.337466 0.598874 0.032 Uiso 1 1 calc R U . . .
C13 C 0.98439(13) 0.21602(8) 0.71686(12) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.95595(13) 0.27211(7) 0.71969(11) 0.0195(4) Uani 1 1 d . . . . .
C15 C 1.04335(15) 0.19728(9) 0.78604(13) 0.0305(5) Uani 1 1 d . . . . .
H15A H 1.012112 0.203102 0.831070 0.046 Uiso 1 1 calc R U . . .
H15B H 1.101290 0.215411 0.790885 0.046 Uiso 1 1 calc R U . . .
H15C H 1.054695 0.161232 0.780787 0.046 Uiso 1 1 calc R U . . .
C16 C 1.02755(14) 0.20083(10) 0.64627(13) 0.0297(5) Uani 1 1 d . . . . .
H16A H 1.034018 0.164201 0.644989 0.045 Uiso 1 1 calc R U . . .
H16B H 1.087531 0.216515 0.647002 0.045 Uiso 1 1 calc R U . . .
H16C H 0.988837 0.212017 0.601448 0.045 Uiso 1 1 calc R U . . .
C17 C 0.95286(16) 0.29240(9) 0.79917(13) 0.0307(5) Uani 1 1 d . . . . .
H17A H 0.921979 0.325026 0.796787 0.046 Uiso 1 1 calc R U . . .
H17B H 1.014918 0.296451 0.823490 0.046 Uiso 1 1 calc R U . . .
H17C H 0.919705 0.268809 0.828396 0.046 Uiso 1 1 calc R U . . .
C18 C 1.00992(15) 0.30769(9) 0.67424(14) 0.0306(5) Uani 1 1 d . . . . .
H18A H 1.005963 0.296312 0.621743 0.046 Uiso 1 1 calc R U . . .
H18B H 1.073643 0.307942 0.695647 0.046 Uiso 1 1 calc R U . . .
H18C H 0.984820 0.341693 0.676143 0.046 Uiso 1 1 calc R U . . .
C19 C 0.85624(15) 0.10452(9) 0.52059(13) 0.0281(4) Uani 1 1 d . . . . .
C20 C 0.78021(15) 0.11213(8) 0.47016(12) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.77151(17) 0.09105(9) 0.39973(13) 0.0326(5) Uani 1 1 d . . . . .
H21 H 0.719229 0.096484 0.365042 0.039 Uiso 1 1 calc R U . . .
C22 C 0.84343(19) 0.06120(10) 0.38171(14) 0.0366(6) Uani 1 1 d . . . . .
H22 H 0.840159 0.045882 0.333391 0.044 Uiso 1 1 calc R U . . .
C23 C 0.91907(19) 0.05330(11) 0.43194(16) 0.0422(6) Uani 1 1 d . . . . .
H23 H 0.966446 0.032452 0.417616 0.051 Uiso 1 1 calc R U . . .
C24 C 0.92799(19) 0.07532(11) 0.50394(16) 0.0412(6) Uani 1 1 d . . . . .
H24 H 0.980238 0.070334 0.538823 0.049 Uiso 1 1 calc R U . . .
C25 C 0.78532(12) 0.54294(7) 0.32743(10) 0.0146(3) Uani 1 1 d . . . . .
C26 C 0.74870(12) 0.49472(7) 0.31584(11) 0.0169(3) Uani 1 1 d . . . . .
H26 H 0.703005 0.483962 0.345891 0.020 Uiso 1 1 calc R U . . .
C27 C 0.77666(13) 0.46190(7) 0.26196(11) 0.0187(4) Uani 1 1 d . . . . .
C28 C 0.84316(13) 0.47605(8) 0.21671(11) 0.0195(4) Uani 1 1 d . . . . .
H28 H 0.861279 0.454198 0.178909 0.023 Uiso 1 1 calc R U . . .
C29 C 0.88235(12) 0.52322(7) 0.22851(11) 0.0177(4) Uani 1 1 d . . . . .
C30 C 0.85443(12) 0.55585(7) 0.28246(10) 0.0157(3) Uani 1 1 d . . . . .
H30 H 0.882844 0.587775 0.289141 0.019 Uiso 1 1 calc R U . . .
C31 C 0.72938(14) 0.41233(8) 0.25082(13) 0.0256(4) Uani 1 1 d . . . . .
C32 C 0.95490(14) 0.53814(8) 0.17991(12) 0.0231(4) Uani 1 1 d . . . . .
C33 C 0.82390(12) 0.56600(7) 0.46820(10) 0.0138(3) Uani 1 1 d . . . . .
C34 C 0.81082(12) 0.52420(7) 0.51356(10) 0.0148(3) Uani 1 1 d . . . . .
H34 H 0.755539 0.505940 0.505254 0.018 Uiso 1 1 calc R U . . .
C35 C 0.87629(12) 0.50864(7) 0.57038(10) 0.0149(3) Uani 1 1 d . . . . .
C36 C 0.95808(12) 0.53427(7) 0.58481(10) 0.0157(3) Uani 1 1 d . . . . .
H36 H 1.003109 0.523397 0.623250 0.019 Uiso 1 1 calc R U . . .
C37 C 0.97185(12) 0.57621(7) 0.54132(11) 0.0163(3) Uani 1 1 d . . . . .
C38 C 0.90646(12) 0.59157(7) 0.48410(10) 0.0151(3) Uani 1 1 d . . . . .
H38 H 0.918171 0.620264 0.454934 0.018 Uiso 1 1 calc R U . . .
C39 C 0.85721(13) 0.46549(8) 0.62032(11) 0.0198(4) Uani 1 1 d . . . . .
C40 C 1.05728(13) 0.60636(8) 0.55906(12) 0.0219(4) Uani 1 1 d . . . . .
C41 C 0.75405(11) 0.63929(7) 0.37292(10) 0.0140(3) Uani 1 1 d . . . . .
C42 C 0.73402(12) 0.65706(7) 0.29896(10) 0.0152(3) Uani 1 1 d . . . . .
H42 H 0.726789 0.633469 0.258796 0.018 Uiso 1 1 calc R U . . .
C43 C 0.72439(12) 0.70783(7) 0.28240(10) 0.0161(3) Uani 1 1 d . . . . .
C44 C 0.73371(12) 0.74413(7) 0.33863(11) 0.0171(4) Uani 1 1 d . . . . .
H44 H 0.727556 0.778904 0.327150 0.020 Uiso 1 1 calc R U . . .
C45 C 0.75248(13) 0.72734(7) 0.41253(11) 0.0182(4) Uani 1 1 d . . . . .
C46 C 0.76217(12) 0.67651(7) 0.42902(10) 0.0163(3) Uani 1 1 d . . . . .
H46 H 0.774780 0.666547 0.480194 0.020 Uiso 1 1 calc R U . . .
C47 C 0.70518(14) 0.72306(8) 0.20160(11) 0.0211(4) Uani 1 1 d . . . . .
C48 C 0.76317(16) 0.76425(8) 0.47625(12) 0.0272(4) Uani 1 1 d . . . . .
C49 C 0.64594(12) 0.57005(7) 0.40476(10) 0.0144(3) Uani 1 1 d . . . . .
C50 C 0.60889(12) 0.57432(7) 0.47368(10) 0.0156(3) Uani 1 1 d . . . . .
H50 H 0.648440 0.579647 0.518435 0.019 Uiso 1 1 calc R U . . .
C51 C 0.51567(13) 0.57099(7) 0.47843(11) 0.0167(3) Uani 1 1 d . . . . .
C52 C 0.45502(13) 0.56312(7) 0.41479(11) 0.0196(4) Uani 1 1 d . . . . .
H52 H 0.391585 0.560527 0.418247 0.023 Uiso 1 1 calc R U . . .
C53 C 0.49032(13) 0.55917(8) 0.34575(11) 0.0189(4) Uani 1 1 d . . . . .
C54 C 0.58315(12) 0.56288(7) 0.34115(10) 0.0168(3) Uani 1 1 d . . . . .
H54 H 0.604976 0.560480 0.293038 0.020 Uiso 1 1 calc R U . . .
C55 C 0.47907(14) 0.57893(8) 0.55279(12) 0.0220(4) Uani 1 1 d . . . . .
C56 C 0.42914(14) 0.55072(10) 0.27434(13) 0.0297(5) Uani 1 1 d . . . . .
C57 C 0.3556(2) 0.04711(13) 0.45812(16) 0.0469(7) Uani 1 1 d . . . . .
H57A H 0.400858 0.020120 0.470219 0.056 Uiso 0.591(15) 1 calc R U P A 1
H57B H 0.382052 0.072322 0.425906 0.056 Uiso 0.591(15) 1 calc R U P A 1
H57C H 0.363011 0.010392 0.465334 0.056 Uiso 0.409(15) 1 calc R U P A 2
H57D H 0.413691 0.061132 0.444513 0.056 Uiso 0.409(15) 1 calc R U P A 2
C58 C 0.2694(4) 0.0257(3) 0.4182(4) 0.049(2) Uani 0.591(15) 1 d . . P A 1
H58A H 0.260615 -0.009782 0.432583 0.059 Uiso 0.591(15) 1 calc R U P A 1
H58B H 0.268873 0.027993 0.362768 0.059 Uiso 0.591(15) 1 calc R U P A 1
C58A C 0.2811(6) 0.0578(7) 0.3974(5) 0.066(4) Uani 0.409(15) 1 d . . P A 2
H58C H 0.274205 0.030543 0.359393 0.079 Uiso 0.409(15) 1 calc R U P A 2
H58D H 0.290086 0.090230 0.372038 0.079 Uiso 0.409(15) 1 calc R U P A 2
C59 C 0.1976(2) 0.05977(19) 0.4469(2) 0.0735(12) Uani 1 1 d . . . . .
H59A H 0.193836 0.092598 0.420676 0.088 Uiso 0.591(15) 1 calc R U P A 1
H59B H 0.136928 0.043720 0.442269 0.088 Uiso 0.591(15) 1 calc R U P A 1
H59C H 0.158055 0.088844 0.431939 0.088 Uiso 0.409(15) 1 calc R U P A 2
H59D H 0.160976 0.028675 0.439803 0.088 Uiso 0.409(15) 1 calc R U P A 2
C60 C 0.23616(18) 0.06469(11) 0.52687(16) 0.0409(6) Uani 1 1 d . . . . .
H60A H 0.210545 0.094480 0.550303 0.049 Uiso 1 1 calc R U . . .
H60B H 0.222243 0.034457 0.555895 0.049 Uiso 1 1 calc R U . . .
B1 B 0.82915(14) 0.22265(8) 0.68604(11) 0.0150(4) Uani 1 1 d . . . . .
B2 B 0.76020(15) 0.15386(9) 0.57696(13) 0.0215(4) Uani 1 1 d . . . . .
B3 B 0.75366(13) 0.57947(8) 0.39392(11) 0.0137(4) Uani 1 1 d . . . . .
O1 O 0.89740(9) 0.19030(5) 0.71406(8) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.86249(9) 0.27094(5) 0.68417(8) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.84513(10) 0.13018(6) 0.58666(9) 0.0290(3) Uani 1 1 d . . . . .
O4 O 0.71970(10) 0.14294(6) 0.50298(8) 0.0250(3) Uani 1 1 d . . . . .
O5 O 0.33148(11) 0.07006(7) 0.52578(10) 0.0353(4) Uani 1 1 d . . . . .
F1 F 0.71460(11) 0.39033(5) 0.31550(8) 0.0382(3) Uani 1 1 d . . . . .
F2 F 0.64768(10) 0.41717(6) 0.21145(10) 0.0474(4) Uani 1 1 d . . . . .
F3 F 0.77506(12) 0.37931(6) 0.21289(11) 0.0507(5) Uani 1 1 d . . . . .
F4 F 0.92808(10) 0.53275(7) 0.10658(8) 0.0444(4) Uani 1 1 d . . . . .
F5 F 1.02914(9) 0.50907(6) 0.19219(9) 0.0402(4) Uani 1 1 d . . . . .
F6 F 0.98343(11) 0.58496(6) 0.19106(10) 0.0461(4) Uani 1 1 d . . . . .
F7 F 0.78964(9) 0.43601(5) 0.59027(7) 0.0278(3) Uani 1 1 d . . . . .
F8 F 0.92965(9) 0.43596(5) 0.63698(9) 0.0397(4) Uani 1 1 d . . . . .
F9 F 0.83175(11) 0.48121(6) 0.68642(7) 0.0382(3) Uani 1 1 d . . . . .
F10 F 1.13200(9) 0.57834(6) 0.56286(11) 0.0505(4) Uani 1 1 d . . . . .
F11 F 1.06097(12) 0.62869(9) 0.62473(12) 0.0802(8) Uani 1 1 d . . . . .
F12 F 1.06999(13) 0.64006(9) 0.50737(13) 0.0860(9) Uani 1 1 d . . . . .
F13 F 0.84376(12) 0.76066(7) 0.51653(10) 0.0545(5) Uani 1 1 d . . . . .
F14 F 0.70194(13) 0.75641(6) 0.52585(9) 0.0513(4) Uani 1 1 d . . . . .
F15 F 0.75313(13) 0.81174(5) 0.45408(8) 0.0469(4) Uani 1 1 d . . . . .
F16 F 0.77518(9) 0.71114(6) 0.16184(7) 0.0310(3) Uani 1 1 d . . . . .
F17 F 0.63297(8) 0.69929(5) 0.16656(7) 0.0292(3) Uani 1 1 d . . . . .
F18 F 0.69049(11) 0.77217(5) 0.19221(8) 0.0388(3) Uani 1 1 d . . . . .
F19 F 0.53645(10) 0.56466(7) 0.61135(7) 0.0431(4) Uani 1 1 d . . . . .
F20 F 0.40226(11) 0.55392(7) 0.55860(9) 0.0503(5) Uani 1 1 d . . . . .
F21 F 0.46094(13) 0.62697(6) 0.56415(9) 0.0507(5) Uani 1 1 d . . . . .
F22 F 0.34324(11) 0.55260(14) 0.28327(10) 0.1107(12) Uani 1 1 d . . . . .
F23 F 0.44514(15) 0.50677(7) 0.24207(10) 0.0631(6) Uani 1 1 d . . . . .
F24 F 0.44390(11) 0.58418(6) 0.22086(8) 0.0440(4) Uani 1 1 d . . . . .
P1 P 0.55618(3) 0.15627(2) 0.59871(3) 0.01887(10) Uani 1 1 d . . . . .
P2 P 0.62064(3) 0.25891(2) 0.72581(3) 0.01940(10) Uani 1 1 d . . . . .
P3 P 0.72497(3) 0.14176(2) 0.74815(3) 0.01726(10) Uani 1 1 d . . . . .
P4 P 0.71419(3) 0.25945(2) 0.55468(3) 0.01486(9) Uani 1 1 d . . . . .
Rh1 Rh 0.69644(2) 0.20002(2) 0.64965(2) 0.01260(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P1 1.830(2) . ?
C2 P1 1.833(2) . ?
C3 P1 1.835(2) . ?
C4 P2 1.833(2) . ?
C5 P2 1.827(2) . ?
C6 P2 1.836(2) . ?
C7 P3 1.819(2) . ?
C8 P3 1.830(2) . ?
C9 P3 1.830(2) . ?
C10 P4 1.8215(19) . ?
C11 P4 1.826(2) . ?
C12 P4 1.826(2) . ?
C13 O1 1.455(2) . ?
C13 C15 1.519(3) . ?
C13 C16 1.525(3) . ?
C13 C14 1.553(3) . ?
C14 O2 1.461(2) . ?
C14 C17 1.522(3) . ?
C14 C18 1.526(3) . ?
C19 C24 1.373(3) . ?
C19 C20 1.380(3) . ?
C19 O3 1.386(3) . ?
C20 C21 1.369(3) . ?
C20 O4 1.388(3) . ?
C21 C22 1.392(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.405(4) . ?
C25 C26 1.400(3) . ?
C25 C30 1.407(2) . ?
C25 B3 1.639(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.389(3) . ?
C27 C31 1.497(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.391(3) . ?
C29 C32 1.502(3) . ?
C31 F1 1.332(3) . ?
C31 F3 1.335(2) . ?
C31 F2 1.340(3) . ?
C32 F6 1.324(2) . ?
C32 F4 1.334(2) . ?
C32 F5 1.343(3) . ?
C33 C34 1.401(3) . ?
C33 C38 1.402(2) . ?
C33 B3 1.636(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.390(2) . ?
C35 C39 1.498(3) . ?
C36 C37 1.386(3) . ?
C37 C38 1.393(3) . ?
C37 C40 1.503(3) . ?
C39 F8 1.338(2) . ?
C39 F7 1.338(2) . ?
C39 F9 1.341(2) . ?
C40 F11 1.309(3) . ?
C40 F12 1.314(3) . ?
C40 F10 1.330(2) . ?
C41 C42 1.403(2) . ?
C41 C46 1.404(3) . ?
C41 B3 1.636(3) . ?
C42 C43 1.387(3) . ?
C43 C44 1.389(3) . ?
C43 C47 1.495(3) . ?
C44 C45 1.392(3) . ?
C45 C46 1.388(3) . ?
C45 C48 1.498(3) . ?
C47 F18 1.333(2) . ?
C47 F17 1.339(2) . ?
C47 F16 1.353(2) . ?
C48 F15 1.328(3) . ?
C48 F13 1.330(3) . ?
C48 F14 1.347(3) . ?
C49 C50 1.402(2) . ?
C49 C54 1.403(3) . ?
C49 B3 1.645(3) . ?
C50 C51 1.394(3) . ?
C51 C52 1.388(3) . ?
C51 C55 1.499(3) . ?
C52 C53 1.391(3) . ?
C53 C54 1.389(3) . ?
C53 C56 1.501(3) . ?
C55 F21 1.326(3) . ?
C55 F20 1.331(2) . ?
C55 F19 1.331(3) . ?
C56 F22 1.299(3) . ?
C56 F23 1.336(3) . ?
C56 F24 1.339(3) . ?
C57 O5 1.431(3) . ?
C57 C58A 1.491(9) . ?
C57 C58 1.508(6) . ?
C58 C59 1.525(7) . ?
C58A C59 1.594(11) . ?
C59 C60 1.485(4) . ?
C60 O5 1.420(3) . ?
B1 O2 1.378(2) . ?
B1 O1 1.381(2) . ?
B1 Rh1 2.092(2) . ?
B2 O3 1.401(3) . ?
B2 O4 1.421(3) . ?
B2 Rh1 2.082(2) . ?
P1 Rh1 2.4694(5) . ?
P2 Rh1 2.4243(5) . ?
P3 Rh1 2.3481(5) . ?
P4 Rh1 2.3519(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C13 C15 107.76(17) . . ?
O1 C13 C16 107.02(16) . . ?
C15 C13 C16 109.20(18) . . ?
O1 C13 C14 102.20(15) . . ?
C15 C13 C14 115.07(17) . . ?
C16 C13 C14 114.83(18) . . ?
O2 C14 C17 107.00(17) . . ?
O2 C14 C18 107.91(16) . . ?
C17 C14 C18 110.04(18) . . ?
O2 C14 C13 102.31(14) . . ?
C17 C14 C13 113.96(17) . . ?
C18 C14 C13 114.87(18) . . ?
C24 C19 C20 122.6(2) . . ?
C24 C19 O3 128.7(2) . . ?
C20 C19 O3 108.70(19) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 O4 128.7(2) . . ?
C19 C20 O4 109.27(18) . . ?
C20 C21 C22 116.4(2) . . ?
C23 C22 C21 121.8(2) . . ?
C22 C23 C24 121.6(2) . . ?
C19 C24 C23 115.6(2) . . ?
C26 C25 C30 115.67(16) . . ?
C26 C25 B3 120.99(15) . . ?
C30 C25 B3 123.19(16) . . ?
C27 C26 C25 122.57(17) . . ?
C28 C27 C26 120.69(18) . . ?
C28 C27 C31 120.80(18) . . ?
C26 C27 C31 118.41(17) . . ?
C27 C28 C29 117.86(17) . . ?
C28 C29 C30 121.29(17) . . ?
C28 C29 C32 117.63(17) . . ?
C30 C29 C32 121.07(17) . . ?
C29 C30 C25 121.89(17) . . ?
F1 C31 F3 106.68(19) . . ?
F1 C31 F2 105.97(17) . . ?
F3 C31 F2 105.97(19) . . ?
F1 C31 C27 112.91(18) . . ?
F3 C31 C27 113.13(17) . . ?
F2 C31 C27 111.65(18) . . ?
F6 C32 F4 107.82(19) . . ?
F6 C32 F5 105.95(18) . . ?
F4 C32 F5 104.63(17) . . ?
F6 C32 C29 113.47(17) . . ?
F4 C32 C29 112.31(17) . . ?
F5 C32 C29 112.07(18) . . ?
C34 C33 C38 116.03(16) . . ?
C34 C33 B3 121.82(15) . . ?
C38 C33 B3 121.63(16) . . ?
C35 C34 C33 121.99(17) . . ?
C34 C35 C36 121.08(17) . . ?
C34 C35 C39 120.09(16) . . ?
C36 C35 C39 118.73(16) . . ?
C37 C36 C35 117.87(17) . . ?
C36 C37 C38 120.99(17) . . ?
C36 C37 C40 118.78(17) . . ?
C38 C37 C40 120.18(17) . . ?
C37 C38 C33 122.04(17) . . ?
F8 C39 F7 107.03(17) . . ?
F8 C39 F9 106.28(17) . . ?
F7 C39 F9 105.53(16) . . ?
F8 C39 C35 112.70(16) . . ?
F7 C39 C35 113.00(16) . . ?
F9 C39 C35 111.79(16) . . ?
F11 C40 F12 108.8(2) . . ?
F11 C40 F10 104.60(19) . . ?
F12 C40 F10 103.8(2) . . ?
F11 C40 C37 112.72(17) . . ?
F12 C40 C37 113.30(17) . . ?
F10 C40 C37 112.87(17) . . ?
C42 C41 C46 115.21(17) . . ?
C42 C41 B3 122.53(16) . . ?
C46 C41 B3 121.70(16) . . ?
C43 C42 C41 122.35(17) . . ?
C42 C43 C44 121.57(17) . . ?
C42 C43 C47 118.30(17) . . ?
C44 C43 C47 120.11(17) . . ?
C43 C44 C45 117.08(18) . . ?
C46 C45 C44 121.30(18) . . ?
C46 C45 C48 118.53(17) . . ?
C44 C45 C48 120.17(18) . . ?
C45 C46 C41 122.48(17) . . ?
F18 C47 F17 107.03(16) . . ?
F18 C47 F16 106.73(17) . . ?
F17 C47 F16 105.21(16) . . ?
F18 C47 C43 113.52(17) . . ?
F17 C47 C43 112.57(17) . . ?
F16 C47 C43 111.25(16) . . ?
F15 C48 F13 107.2(2) . . ?
F15 C48 F14 106.31(19) . . ?
F13 C48 F14 105.15(19) . . ?
F15 C48 C45 113.48(18) . . ?
F13 C48 C45 112.36(18) . . ?
F14 C48 C45 111.81(19) . . ?
C50 C49 C54 115.67(16) . . ?
C50 C49 B3 124.28(16) . . ?
C54 C49 B3 119.63(16) . . ?
C51 C50 C49 121.90(17) . . ?
C52 C51 C50 121.32(17) . . ?
C52 C51 C55 118.83(17) . . ?
C50 C51 C55 119.76(17) . . ?
C51 C52 C53 117.69(17) . . ?
C54 C53 C52 120.83(18) . . ?
C54 C53 C56 118.28(18) . . ?
C52 C53 C56 120.89(17) . . ?
C53 C54 C49 122.56(17) . . ?
F21 C55 F20 106.39(18) . . ?
F21 C55 F19 106.13(19) . . ?
F20 C55 F19 106.07(18) . . ?
F21 C55 C51 111.62(17) . . ?
F20 C55 C51 112.90(17) . . ?
F19 C55 C51 113.21(16) . . ?
F22 C56 F23 107.9(2) . . ?
F22 C56 F24 107.2(2) . . ?
F23 C56 F24 103.06(19) . . ?
F22 C56 C53 113.70(19) . . ?
F23 C56 C53 112.2(2) . . ?
F24 C56 C53 112.08(18) . . ?
O5 C57 C58A 107.5(5) . . ?
O5 C57 C58 106.6(3) . . ?
C57 C58 C59 101.7(4) . . ?
C57 C58A C59 99.3(6) . . ?
C60 C59 C58 99.4(3) . . ?
C60 C59 C58A 107.0(4) . . ?
O5 C60 C59 106.2(2) . . ?
O2 B1 O1 109.87(16) . . ?
O2 B1 Rh1 126.01(14) . . ?
O1 B1 Rh1 124.11(14) . . ?
O3 B2 O4 107.99(18) . . ?
O3 B2 Rh1 130.38(16) . . ?
O4 B2 Rh1 121.60(15) . . ?
C41 B3 C33 112.43(15) . . ?
C41 B3 C25 113.79(15) . . ?
C33 B3 C25 104.49(14) . . ?
C41 B3 C49 101.65(14) . . ?
C33 B3 C49 114.41(14) . . ?
C25 B3 C49 110.38(14) . . ?
B1 O1 C13 109.32(15) . . ?
B1 O2 C14 109.55(15) . . ?
C19 O3 B2 107.52(17) . . ?
C20 O4 B2 106.50(17) . . ?
C60 O5 C57 107.7(2) . . ?
C1 P1 C2 97.73(11) . . ?
C1 P1 C3 97.71(11) . . ?
C2 P1 C3 100.83(11) . . ?
C1 P1 Rh1 123.15(8) . . ?
C2 P1 Rh1 113.74(7) . . ?
C3 P1 Rh1 119.42(8) . . ?
C5 P2 C4 99.16(11) . . ?
C5 P2 C6 102.77(11) . . ?
C4 P2 C6 98.49(11) . . ?
C5 P2 Rh1 116.59(7) . . ?
C4 P2 Rh1 120.53(8) . . ?
C6 P2 Rh1 116.01(8) . . ?
C7 P3 C8 99.56(11) . . ?
C7 P3 C9 101.02(11) . . ?
C8 P3 C9 98.53(10) . . ?
C7 P3 Rh1 118.31(8) . . ?
C8 P3 Rh1 119.36(8) . . ?
C9 P3 Rh1 116.44(8) . . ?
C10 P4 C12 99.52(10) . . ?
C10 P4 C11 99.92(9) . . ?
C12 P4 C11 99.11(10) . . ?
C10 P4 Rh1 118.69(7) . . ?
C12 P4 Rh1 119.88(7) . . ?
C11 P4 Rh1 115.96(7) . . ?
B2 Rh1 B1 83.74(8) . . ?
B2 Rh1 P3 91.05(7) . . ?
B1 Rh1 P3 82.43(6) . . ?
B2 Rh1 P4 81.74(7) . . ?
B1 Rh1 P4 81.84(6) . . ?
P3 Rh1 P4 163.310(18) . . ?
B2 Rh1 P2 175.19(7) . . ?
B1 Rh1 P2 96.59(6) . . ?
P3 Rh1 P2 93.743(18) . . ?
P4 Rh1 P2 93.547(18) . . ?
B2 Rh1 P1 84.90(6) . . ?
B1 Rh1 P1 167.43(6) . . ?
P3 Rh1 P1 92.440(18) . . ?
P4 Rh1 P1 101.826(17) . . ?
P2 Rh1 P1 95.184(18) . . ?

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
O1 C13 C14 O2 -25.07(18) . . . . ?
C15 C13 C14 O2 -141.53(17) . . . . ?
C16 C13 C14 O2 90.40(19) . . . . ?
O1 C13 C14 C17 90.04(19) . . . . ?
C15 C13 C14 C17 -26.4(2) . . . . ?
C16 C13 C14 C17 -154.49(18) . . . . ?
O1 C13 C14 C18 -141.69(16) . . . . ?
C15 C13 C14 C18 101.8(2) . . . . ?
C16 C13 C14 C18 -26.2(2) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
O3 C19 C20 C21 -179.6(2) . . . . ?
C24 C19 C20 O4 179.8(2) . . . . ?
O3 C19 C20 O4 0.3(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
O4 C20 C21 C22 -179.6(2) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
O3 C19 C24 C23 179.0(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C30 C25 C26 C27 -1.7(3) . . . . ?
B3 C25 C26 C27 -177.32(17) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C26 C27 C31 -176.41(18) . . . . ?
C26 C27 C28 C29 1.8(3) . . . . ?
C31 C27 C28 C29 178.04(19) . . . . ?
C27 C28 C29 C30 -1.7(3) . . . . ?
C27 C28 C29 C32 179.42(18) . . . . ?
C28 C29 C30 C25 -0.2(3) . . . . ?
C32 C29 C30 C25 178.68(18) . . . . ?
C26 C25 C30 C29 1.9(3) . . . . ?
B3 C25 C30 C29 177.34(17) . . . . ?
C28 C27 C31 F1 140.9(2) . . . . ?
C26 C27 C31 F1 -42.8(3) . . . . ?
C28 C27 C31 F3 19.6(3) . . . . ?
C26 C27 C31 F3 -164.1(2) . . . . ?
C28 C27 C31 F2 -99.9(2) . . . . ?
C26 C27 C31 F2 76.5(2) . . . . ?
C28 C29 C32 F6 175.14(19) . . . . ?
C30 C29 C32 F6 -3.8(3) . . . . ?
C28 C29 C32 F4 52.5(3) . . . . ?
C30 C29 C32 F4 -126.4(2) . . . . ?
C28 C29 C32 F5 -64.9(2) . . . . ?
C30 C29 C32 F5 116.2(2) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
B3 C33 C34 C35 171.05(16) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C33 C34 C35 C39 176.56(17) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C39 C35 C36 C37 -175.63(17) . . . . ?
C35 C36 C37 C38 -1.2(3) . . . . ?
C35 C36 C37 C40 176.27(17) . . . . ?
C36 C37 C38 C33 0.6(3) . . . . ?
C40 C37 C38 C33 -176.77(17) . . . . ?
C34 C33 C38 C37 0.3(3) . . . . ?
B3 C33 C38 C37 -171.50(17) . . . . ?
C34 C35 C39 F8 141.55(18) . . . . ?
C36 C35 C39 F8 -42.0(2) . . . . ?
C34 C35 C39 F7 20.1(3) . . . . ?
C36 C35 C39 F7 -163.52(17) . . . . ?
C34 C35 C39 F9 -98.8(2) . . . . ?
C36 C35 C39 F9 77.6(2) . . . . ?
C36 C37 C40 F11 -66.2(3) . . . . ?
C38 C37 C40 F11 111.3(2) . . . . ?
C36 C37 C40 F12 169.7(2) . . . . ?
C38 C37 C40 F12 -12.8(3) . . . . ?
C36 C37 C40 F10 52.0(3) . . . . ?
C38 C37 C40 F10 -130.5(2) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
B3 C41 C42 C43 172.59(16) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C41 C42 C43 C47 178.58(16) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C47 C43 C44 C45 -179.35(17) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C43 C44 C45 C48 -179.80(18) . . . . ?
C44 C45 C46 C41 0.2(3) . . . . ?
C48 C45 C46 C41 -179.47(18) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
B3 C41 C46 C45 -172.61(17) . . . . ?
C42 C43 C47 F18 175.30(17) . . . . ?
C44 C43 C47 F18 -5.8(3) . . . . ?
C42 C43 C47 F17 53.5(2) . . . . ?
C44 C43 C47 F17 -127.58(19) . . . . ?
C42 C43 C47 F16 -64.3(2) . . . . ?
C44 C43 C47 F16 114.6(2) . . . . ?
C46 C45 C48 F15 179.58(19) . . . . ?
C44 C45 C48 F15 -0.1(3) . . . . ?
C46 C45 C48 F13 57.8(3) . . . . ?
C44 C45 C48 F13 -121.9(2) . . . . ?
C46 C45 C48 F14 -60.2(3) . . . . ?
C44 C45 C48 F14 120.2(2) . . . . ?
C54 C49 C50 C51 0.8(3) . . . . ?
B3 C49 C50 C51 173.31(17) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C49 C50 C51 C55 -176.31(18) . . . . ?
C50 C51 C52 C53 -0.6(3) . . . . ?
C55 C51 C52 C53 175.86(18) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
C51 C52 C53 C56 -179.9(2) . . . . ?
C52 C53 C54 C49 0.9(3) . . . . ?
C56 C53 C54 C49 -179.08(19) . . . . ?
C50 C49 C54 C53 -1.3(3) . . . . ?
B3 C49 C54 C53 -174.19(18) . . . . ?
C52 C51 C55 F21 -87.8(2) . . . . ?
C50 C51 C55 F21 88.7(2) . . . . ?
C52 C51 C55 F20 32.0(3) . . . . ?
C50 C51 C55 F20 -151.46(19) . . . . ?
C52 C51 C55 F19 152.52(19) . . . . ?
C50 C51 C55 F19 -30.9(3) . . . . ?
C54 C53 C56 F22 -173.7(3) . . . . ?
C52 C53 C56 F22 6.3(4) . . . . ?
C54 C53 C56 F23 63.5(3) . . . . ?
C52 C53 C56 F23 -116.4(2) . . . . ?
C54 C53 C56 F24 -51.9(3) . . . . ?
C52 C53 C56 F24 128.2(2) . . . . ?
O5 C57 C58 C59 26.7(7) . . . . ?
O5 C57 C58A C59 -31.0(11) . . . . ?
C57 C58 C59 C60 -39.9(6) . . . . ?
C57 C58A C59 C60 15.5(11) . . . . ?
C58 C59 C60 O5 40.7(5) . . . . ?
C58A C59 C60 O5 5.0(8) . . . . ?
C42 C41 B3 C33 151.31(16) . . . . ?
C46 C41 B3 C33 -37.6(2) . . . . ?
C42 C41 B3 C25 32.8(2) . . . . ?
C46 C41 B3 C25 -156.19(16) . . . . ?
C42 C41 B3 C49 -85.89(19) . . . . ?
C46 C41 B3 C49 85.16(19) . . . . ?
C34 C33 B3 C41 154.35(16) . . . . ?
C38 C33 B3 C41 -34.3(2) . . . . ?
C34 C33 B3 C25 -81.77(19) . . . . ?
C38 C33 B3 C25 89.58(19) . . . . ?
C34 C33 B3 C49 39.1(2) . . . . ?
C38 C33 B3 C49 -149.59(17) . . . . ?
C26 C25 B3 C41 -147.45(17) . . . . ?
C30 C25 B3 C41 37.3(2) . . . . ?
C26 C25 B3 C33 89.54(19) . . . . ?
C30 C25 B3 C33 -85.7(2) . . . . ?
C26 C25 B3 C49 -33.9(2) . . . . ?
C30 C25 B3 C49 150.81(17) . . . . ?
C50 C49 B3 C41 -91.4(2) . . . . ?
C54 C49 B3 C41 80.89(19) . . . . ?
C50 C49 B3 C33 30.1(2) . . . . ?
C54 C49 B3 C33 -157.68(17) . . . . ?
C50 C49 B3 C25 147.58(17) . . . . ?
C54 C49 B3 C25 -40.2(2) . . . . ?
O2 B1 O1 C13 -12.0(2) . . . . ?
Rh1 B1 O1 C13 166.53(13) . . . . ?
C15 C13 O1 B1 144.80(17) . . . . ?
C16 C13 O1 B1 -97.86(19) . . . . ?
C14 C13 O1 B1 23.2(2) . . . . ?
O1 B1 O2 C14 -5.8(2) . . . . ?
Rh1 B1 O2 C14 175.71(14) . . . . ?
C17 C14 O2 B1 -100.55(19) . . . . ?
C18 C14 O2 B1 141.07(18) . . . . ?
C13 C14 O2 B1 19.5(2) . . . . ?
C24 C19 O3 B2 -179.0(3) . . . . ?
C20 C19 O3 B2 0.4(2) . . . . ?
O4 B2 O3 C19 -0.9(2) . . . . ?
Rh1 B2 O3 C19 -178.76(17) . . . . ?
C21 C20 O4 B2 179.1(2) . . . . ?
C19 C20 O4 B2 -0.9(2) . . . . ?
O3 B2 O4 C20 1.1(2) . . . . ?
Rh1 B2 O4 C20 179.18(15) . . . . ?
C59 C60 O5 C57 -25.3(3) . . . . ?
C58A C57 O5 C60 37.2(8) . . . . ?
C58 C57 O5 C60 -1.7(5) . . . . ?

_refine_diff_density_max         1.090
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_wo111wo
_database_code_depnum_ccdc_archive 'CCDC 2129865'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H60 B2 O4 P4 Rh, C32 H12 B F24'
_chemical_formula_sum            'C56 H72 B3 F24 O4 P4 Rh'
_chemical_formula_weight         1524.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.7869(7)
_cell_length_b                   13.4146(3)
_cell_length_c                   24.8701(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.690(4)
_cell_angle_gamma                90
_cell_volume                     6656.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    75899
_cell_measurement_theta_min      2.8100
_cell_measurement_theta_max      32.5760

_exptl_crystal_recrystallization_method 
;
 From a solution in THF layered with n-pentane at -40°C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hampton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 19 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposed for 30 s. Nominal crystal to detector distance 32 mm.
;

_exptl_crystal_description       'fragment of plate'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_min  0.70536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
 - Detector area scaling
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            260578
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20196
_reflns_number_gt                16699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 One CF3-group was refined using split atom model (SOF   0.70(2)).

 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Non disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond but not tip. The diethylether methyl goups were 
 treated as ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+21.6285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20196
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.77623(2) 0.24278(2) 0.55388(2) 0.01670(5) Uani 1 1 d . . . . .
P1 P 0.73367(4) 0.10739(6) 0.48789(4) 0.02531(16) Uani 1 1 d . . . . .
P2 P 0.84361(4) 0.13478(6) 0.63462(3) 0.02206(15) Uani 1 1 d . . . . .
P3 P 0.80858(4) 0.39147(6) 0.60825(3) 0.02224(15) Uani 1 1 d . . . . .
P4 P 0.66992(4) 0.24808(7) 0.56554(4) 0.02643(17) Uani 1 1 d . . . . .
F1 F 0.65105(10) 0.50564(16) 0.14962(9) 0.0335(4) Uani 1 1 d . . . . .
F2 F 0.61173(13) 0.42166(15) 0.20213(9) 0.0410(5) Uani 1 1 d . . . . .
F3 F 0.54540(10) 0.50840(16) 0.12921(9) 0.0336(4) Uani 1 1 d . . . . .
F4 F 0.76778(11) 0.7793(2) 0.36773(10) 0.0486(6) Uani 1 1 d . . . . .
F5 F 0.80180(10) 0.72504(19) 0.30354(11) 0.0450(6) Uani 1 1 d . . . . .
F6 F 0.74889(11) 0.86286(18) 0.28989(12) 0.0493(6) Uani 1 1 d . . . . .
F7 F 0.4482(5) 0.4024(4) 0.3226(2) 0.063(3) Uani 0.70(2) 1 d . . P A 1
F8 F 0.4719(3) 0.3993(4) 0.4129(3) 0.053(2) Uani 0.70(2) 1 d . . P A 1
F9 F 0.3824(3) 0.4677(3) 0.3558(6) 0.070(3) Uani 0.70(2) 1 d . . P A 1
F7A F 0.4813(8) 0.3834(8) 0.3583(18) 0.108(13) Uani 0.30(2) 1 d . . P A 2
F8A F 0.4376(18) 0.433(2) 0.4135(7) 0.110(13) Uani 0.30(2) 1 d . . P A 2
F9A F 0.3913(8) 0.4508(11) 0.3232(7) 0.062(8) Uani 0.30(2) 1 d . . P A 2
F10 F 0.64613(13) 0.7763(2) 0.49157(10) 0.0586(8) Uani 1 1 d . . . . .
F11 F 0.62680(13) 0.64849(18) 0.53079(9) 0.0493(6) Uani 1 1 d . . . . .
F12 F 0.56262(13) 0.7725(2) 0.51624(11) 0.0625(9) Uani 1 1 d . . . . .
F13 F 0.24827(10) 0.65383(19) 0.21825(9) 0.0389(5) Uani 1 1 d . . . . .
F14 F 0.19070(10) 0.7099(3) 0.13252(10) 0.0610(9) Uani 1 1 d . . . . .
F15 F 0.23413(14) 0.8094(2) 0.20574(16) 0.0655(8) Uani 1 1 d . . . . .
F16 F 0.39788(12) 0.66905(16) 0.03624(9) 0.0381(5) Uani 1 1 d . . . . .
F17 F 0.30081(11) 0.7360(2) 0.00261(9) 0.0530(7) Uani 1 1 d . . . . .
F18 F 0.38935(12) 0.82755(16) 0.03338(9) 0.0372(5) Uani 1 1 d . . . . .
F19 F 0.38553(11) 1.04382(17) 0.34175(11) 0.0433(5) Uani 1 1 d . . . . .
F20 F 0.43647(18) 1.17955(17) 0.34424(17) 0.0745(10) Uani 1 1 d . . . . .
F21 F 0.47998(14) 1.0668(3) 0.41087(11) 0.0669(9) Uani 1 1 d . . . . .
F22 F 0.58716(12) 1.07058(16) 0.18845(9) 0.0396(5) Uani 1 1 d . . . . .
F23 F 0.57541(12) 1.20207(15) 0.23327(11) 0.0412(5) Uani 1 1 d . . . . .
F24 F 0.65523(11) 1.09962(18) 0.27708(11) 0.0429(5) Uani 1 1 d . . . . .
O1 O 0.77869(12) 0.42741(17) 0.47832(10) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.69649(12) 0.31803(19) 0.42703(10) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.92593(11) 0.27022(17) 0.57390(10) 0.0258(4) Uani 1 1 d . . . . .
O4 O 0.86129(11) 0.23389(19) 0.47902(10) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.74180(19) 0.4748(2) 0.42093(14) 0.0299(7) Uani 1 1 d . . . . .
C2 C 0.69953(17) 0.3867(3) 0.38264(14) 0.0279(6) Uani 1 1 d . . . . .
C3 C 0.6991(2) 0.5580(3) 0.42989(19) 0.0444(10) Uani 1 1 d . . . . .
H H 0.668351 0.529849 0.445785 0.067 Uiso 1 1 calc R U . . .
HA H 0.673263 0.590303 0.392180 0.067 Uiso 1 1 calc R U . . .
HB H 0.728271 0.607223 0.457478 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7933(2) 0.5185(3) 0.40095(16) 0.0379(8) Uani 1 1 d . . . . .
HC H 0.817193 0.573002 0.427264 0.057 Uiso 1 1 calc R U . . .
HD H 0.770722 0.544038 0.360839 0.057 Uiso 1 1 calc R U . . .
HE H 0.825375 0.466577 0.401818 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6283(2) 0.4132(4) 0.34233(17) 0.0456(10) Uani 1 1 d . . . . .
HF H 0.605141 0.353459 0.321131 0.068 Uiso 1 1 calc R U . . .
HG H 0.628795 0.463857 0.314137 0.068 Uiso 1 1 calc R U . . .
HH H 0.604773 0.439383 0.365640 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7342(2) 0.3321(3) 0.34924(16) 0.0383(8) Uani 1 1 d . . . . .
HI H 0.779891 0.314332 0.376271 0.058 Uiso 1 1 calc R U . . .
HJ H 0.736072 0.375318 0.318153 0.058 Uiso 1 1 calc R U . . .
HK H 0.709192 0.271347 0.331727 0.058 Uiso 1 1 calc R U . . .
C7 C 0.96968(16) 0.2840(2) 0.54208(14) 0.0259(6) Uani 1 1 d . . . . .
C8 C 0.93077(17) 0.2270(3) 0.48431(15) 0.0296(7) Uani 1 1 d . . . . .
C9 C 1.03797(16) 0.2438(3) 0.57926(15) 0.0295(6) Uani 1 1 d . . . . .
HL H 1.058810 0.285382 0.614334 0.044 Uiso 1 1 calc R U . . .
HM H 1.065875 0.244392 0.556657 0.044 Uiso 1 1 calc R U . . .
HN H 1.033786 0.175260 0.591051 0.044 Uiso 1 1 calc R U . . .
C10 C 0.97413(19) 0.3956(3) 0.53206(18) 0.0352(8) Uani 1 1 d . . . . .
HO H 0.929352 0.421510 0.508072 0.053 Uiso 1 1 calc R U . . .
HP H 1.003813 0.406869 0.511693 0.053 Uiso 1 1 calc R U . . .
HQ H 0.992096 0.430184 0.569972 0.053 Uiso 1 1 calc R U . . .
C11 C 0.95054(19) 0.1167(3) 0.48914(17) 0.0355(8) Uani 1 1 d . . . . .
HR H 0.946609 0.087590 0.523751 0.053 Uiso 1 1 calc R U . . .
HS H 0.996930 0.110756 0.492935 0.053 Uiso 1 1 calc R U . . .
HT H 0.920713 0.081352 0.453827 0.053 Uiso 1 1 calc R U . . .
C12 C 0.93239(19) 0.2709(3) 0.42874(16) 0.0382(8) Uani 1 1 d . . . . .
HU H 0.901709 0.233596 0.394648 0.057 Uiso 1 1 calc R U . . .
HV H 0.978017 0.266470 0.430396 0.057 Uiso 1 1 calc R U . . .
HW H 0.918501 0.340894 0.425248 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7767(2) 0.0609(3) 0.44430(19) 0.0446(10) Uani 1 1 d . . . . .
HX H 0.781574 0.114739 0.419668 0.067 Uiso 1 1 calc R U . . .
HY H 0.750758 0.006310 0.419264 0.067 Uiso 1 1 calc R U . . .
HZ H 0.821142 0.036385 0.470295 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7227(2) -0.0107(3) 0.52081(18) 0.0426(9) Uani 1 1 d . . . . .
H1 H 0.766659 -0.036286 0.547259 0.064 Uiso 1 1 calc R U . . .
H2 H 0.700677 -0.059540 0.489661 0.064 Uiso 1 1 calc R U . . .
H3 H 0.695033 0.000796 0.543001 0.064 Uiso 1 1 calc R U . . .
C15 C 0.64979(18) 0.1180(3) 0.42894(16) 0.0371(8) Uani 1 1 d . . . . .
H4 H 0.619652 0.150305 0.444125 0.056 Uiso 1 1 calc R U . . .
H5 H 0.632743 0.051387 0.414329 0.056 Uiso 1 1 calc R U . . .
H6 H 0.652095 0.158038 0.396843 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8894(2) 0.0375(3) 0.61472(18) 0.0394(9) Uani 1 1 d . . . . .
H7 H 0.860725 0.009544 0.576410 0.059 Uiso 1 1 calc R U . . .
H8 H 0.902192 -0.015292 0.644433 0.059 Uiso 1 1 calc R U . . .
H9 H 0.929737 0.066178 0.612640 0.059 Uiso 1 1 calc R U . . .
C17 C 0.91624(19) 0.1851(3) 0.69546(17) 0.0395(9) Uani 1 1 d . . . . .
H10 H 0.939815 0.232141 0.680303 0.059 Uiso 1 1 calc R U . . .
H11 H 0.946523 0.130507 0.715927 0.059 Uiso 1 1 calc R U . . .
H12 H 0.901403 0.219608 0.722867 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8040(2) 0.0649(3) 0.67526(18) 0.0409(9) Uani 1 1 d . . . . .
H13 H 0.788714 0.111272 0.697749 0.061 Uiso 1 1 calc R U . . .
H14 H 0.836465 0.018200 0.702184 0.061 Uiso 1 1 calc R U . . .
H15 H 0.765531 0.027686 0.647611 0.061 Uiso 1 1 calc R U . . .
C19 C 0.88244(18) 0.4595(3) 0.61300(16) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.921777 0.415968 0.629268 0.047 Uiso 1 1 calc R U . . .
H17 H 0.888822 0.517587 0.638582 0.047 Uiso 1 1 calc R U . . .
H18 H 0.876674 0.481707 0.573716 0.047 Uiso 1 1 calc R U . . .
C20 C 0.82684(19) 0.3845(3) 0.68744(14) 0.0337(7) Uani 1 1 d . . . . .
H19 H 0.802575 0.328075 0.694660 0.051 Uiso 1 1 calc R U . . .
H20 H 0.812534 0.446408 0.699869 0.051 Uiso 1 1 calc R U . . .
H21 H 0.875109 0.375223 0.709792 0.051 Uiso 1 1 calc R U . . .
C21 C 0.74792(18) 0.4931(3) 0.58714(15) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.736720 0.511132 0.546087 0.047 Uiso 1 1 calc R U . . .
H23 H 0.767203 0.550945 0.612327 0.047 Uiso 1 1 calc R U . . .
H24 H 0.707227 0.471732 0.591646 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6190(2) 0.1373(3) 0.5593(2) 0.0444(10) Uani 1 1 d . . . . .
H25 H 0.605231 0.108868 0.519865 0.067 Uiso 1 1 calc R U . . .
H27 H 0.579135 0.155463 0.566094 0.067 Uiso 1 1 calc R U . . .
H29 H 0.645260 0.087950 0.588564 0.067 Uiso 1 1 calc R U . . .
C23 C 0.66735(19) 0.2926(3) 0.63448(16) 0.0369(8) Uani 1 1 d . . . . .
H31 H 0.693224 0.247348 0.666502 0.055 Uiso 1 1 calc R U . . .
H32 H 0.620753 0.294636 0.630499 0.055 Uiso 1 1 calc R U . . .
H33 H 0.686701 0.359691 0.643198 0.055 Uiso 1 1 calc R U . . .
C24 C 0.60739(17) 0.3292(3) 0.51202(16) 0.0384(9) Uani 1 1 d . . . . .
H35 H 0.624285 0.397770 0.517058 0.058 Uiso 1 1 calc R U . . .
H37 H 0.565714 0.326913 0.518174 0.058 Uiso 1 1 calc R U . . .
H39 H 0.598716 0.306296 0.472205 0.058 Uiso 1 1 calc R U . . .
C25 C 0.56540(13) 0.7177(2) 0.25721(11) 0.0150(5) Uani 1 1 d . . . . .
C26 C 0.56055(13) 0.6351(2) 0.22100(12) 0.0170(5) Uani 1 1 d . . . . .
H26 H 0.518091 0.604403 0.201123 0.020 Uiso 1 1 calc R U . . .
C27 C 0.61571(14) 0.5968(2) 0.21322(12) 0.0186(5) Uani 1 1 d . . . . .
C28 C 0.67901(14) 0.6378(2) 0.24211(13) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.716639 0.612333 0.236396 0.025 Uiso 1 1 calc R U . . .
C29 C 0.68541(14) 0.7176(2) 0.27977(12) 0.0191(5) Uani 1 1 d . . . . .
C30 C 0.63015(13) 0.7556(2) 0.28739(12) 0.0180(5) Uani 1 1 d . . . . .
H30 H 0.636488 0.809314 0.314015 0.022 Uiso 1 1 calc R U . . .
C31 C 0.60644(16) 0.5082(2) 0.17386(13) 0.0245(6) Uani 1 1 d . . . . .
C32 C 0.75151(15) 0.7702(3) 0.31050(15) 0.0282(7) Uani 1 1 d . . . . .
C33 C 0.50367(13) 0.7031(2) 0.32607(11) 0.0150(5) Uani 1 1 d . . . . .
C34 C 0.47364(13) 0.6098(2) 0.32289(12) 0.0175(5) Uani 1 1 d . . . . .
H34 H 0.446693 0.583144 0.285384 0.021 Uiso 1 1 calc R U . . .
C35 C 0.48191(14) 0.5546(2) 0.37291(13) 0.0190(5) Uani 1 1 d . . . . .
C36 C 0.52172(14) 0.5893(2) 0.42846(12) 0.0206(5) Uani 1 1 d . . . . .
H36 H 0.527731 0.551345 0.462465 0.025 Uiso 1 1 calc R U . . .
C37 C 0.55273(14) 0.6816(2) 0.43303(12) 0.0191(5) Uani 1 1 d . . . . .
C38 C 0.54353(13) 0.7367(2) 0.38307(12) 0.0182(5) Uani 1 1 d . . . . .
H38 H 0.565028 0.799680 0.387595 0.022 Uiso 1 1 calc R U . . .
C39 C 0.44685(16) 0.4562(2) 0.36630(14) 0.0267(6) Uani 1 1 d . . . . .
C40 C 0.59618(15) 0.7212(2) 0.49246(13) 0.0253(6) Uani 1 1 d . . . . .
C41 C 0.42992(13) 0.74751(19) 0.21114(11) 0.0155(5) Uani 1 1 d . . . . .
C42 C 0.36913(13) 0.7395(2) 0.21773(11) 0.0170(5) Uani 1 1 d . . . . .
H42 H 0.370026 0.737980 0.256223 0.020 Uiso 1 1 calc R U . . .
C43 C 0.30748(13) 0.7338(2) 0.16990(12) 0.0177(5) Uani 1 1 d . . . . .
C44 C 0.30351(13) 0.7357(2) 0.11261(12) 0.0184(5) Uani 1 1 d . . . . .
H44 H 0.261610 0.731101 0.079888 0.022 Uiso 1 1 calc R U . . .
C45 C 0.36305(14) 0.7447(2) 0.10509(12) 0.0191(5) Uani 1 1 d . . . . .
C46 C 0.42465(13) 0.7511(2) 0.15305(11) 0.0169(5) Uani 1 1 d . . . . .
H46 H 0.464293 0.758134 0.146179 0.020 Uiso 1 1 calc R U . . .
C47 C 0.24512(15) 0.7269(3) 0.18093(14) 0.0265(6) Uani 1 1 d . . . . .
C48 C 0.36210(15) 0.7449(3) 0.04431(13) 0.0259(6) Uani 1 1 d . . . . .
C49 C 0.50776(13) 0.8838(2) 0.27871(11) 0.0166(5) Uani 1 1 d . . . . .
C50 C 0.47606(14) 0.9324(2) 0.31009(12) 0.0195(5) Uani 1 1 d . . . . .
H50 H 0.451300 0.894232 0.326678 0.023 Uiso 1 1 calc R U . . .
C51 C 0.47967(15) 1.0358(2) 0.31783(13) 0.0210(5) Uani 1 1 d . . . . .
C52 C 0.51572(14) 1.0947(2) 0.29464(13) 0.0216(6) Uani 1 1 d . . . . .
H52 H 0.519087 1.164735 0.300603 0.026 Uiso 1 1 calc R U . . .
C53 C 0.54654(14) 1.0474(2) 0.26252(12) 0.0196(5) Uani 1 1 d . . . . .
C54 C 0.54215(14) 0.9447(2) 0.25411(12) 0.0181(5) Uani 1 1 d . . . . .
H54 H 0.562997 0.914913 0.231091 0.022 Uiso 1 1 calc R U . . .
C55 C 0.44594(19) 1.0825(3) 0.35365(17) 0.0326(7) Uani 1 1 d . . . . .
C56 C 0.59031(17) 1.1052(2) 0.24013(14) 0.0264(6) Uani 1 1 d . . . . .
B1 B 0.74731(17) 0.3380(3) 0.48030(15) 0.0226(6) Uani 1 1 d . . . . .
B2 B 0.86077(16) 0.2498(2) 0.53301(14) 0.0200(6) Uani 1 1 d . . . . .
B3 B 0.50121(14) 0.7627(2) 0.26792(12) 0.0142(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 B2 2.107(3) . ?
Rh1 B1 2.109(3) . ?
Rh1 P3 2.3534(8) . ?
Rh1 P1 2.3724(8) . ?
Rh1 P2 2.4325(8) . ?
Rh1 P4 2.4483(8) . ?
P1 C13 1.806(4) . ?
P1 C15 1.832(4) . ?
P1 C14 1.842(4) . ?
P2 C17 1.823(4) . ?
P2 C16 1.827(4) . ?
P2 C18 1.830(4) . ?
P3 C19 1.812(4) . ?
P3 C21 1.823(3) . ?
P3 C20 1.848(3) . ?
P4 C22 1.824(4) . ?
P4 C24 1.832(4) . ?
P4 C23 1.838(4) . ?
F1 C31 1.334(4) . ?
F2 C31 1.338(4) . ?
F3 C31 1.347(4) . ?
F4 C32 1.327(4) . ?
F5 C32 1.323(4) . ?
F6 C32 1.337(4) . ?
F7 C39 1.316(6) . ?
F8 C39 1.311(6) . ?
F9 C39 1.331(5) . ?
F7A C39 1.295(14) . ?
F8A C39 1.306(13) . ?
F9A C39 1.256(10) . ?
F10 C40 1.322(4) . ?
F11 C40 1.340(4) . ?
F12 C40 1.306(4) . ?
F13 C47 1.332(4) . ?
F14 C47 1.327(4) . ?
F15 C47 1.335(4) . ?
F16 C48 1.345(4) . ?
F17 C48 1.327(4) . ?
F18 C48 1.336(4) . ?
F19 C55 1.333(4) . ?
F20 C55 1.324(4) . ?
F21 C55 1.331(5) . ?
F22 C56 1.342(4) . ?
F23 C56 1.334(4) . ?
F24 C56 1.344(4) . ?
O1 B1 1.392(4) . ?
O1 C1 1.472(4) . ?
O2 B1 1.369(4) . ?
O2 C2 1.460(4) . ?
O3 B2 1.402(4) . ?
O3 C7 1.475(4) . ?
O4 B2 1.364(4) . ?
O4 C8 1.469(4) . ?
C1 C4 1.516(5) . ?
C1 C3 1.525(5) . ?
C1 C2 1.565(5) . ?
C2 C5 1.513(5) . ?
C2 C6 1.518(5) . ?
C3 H 0.9800 . ?
C3 HA 0.9800 . ?
C3 HB 0.9800 . ?
C4 HC 0.9800 . ?
C4 HD 0.9800 . ?
C4 HE 0.9800 . ?
C5 HF 0.9800 . ?
C5 HG 0.9800 . ?
C5 HH 0.9800 . ?
C6 HI 0.9800 . ?
C6 HJ 0.9800 . ?
C6 HK 0.9800 . ?
C7 C9 1.502(4) . ?
C7 C10 1.527(5) . ?
C7 C8 1.546(5) . ?
C8 C12 1.515(5) . ?
C8 C11 1.532(5) . ?
C9 HL 0.9800 . ?
C9 HM 0.9800 . ?
C9 HN 0.9800 . ?
C10 HO 0.9800 . ?
C10 HP 0.9800 . ?
C10 HQ 0.9800 . ?
C11 HR 0.9800 . ?
C11 HS 0.9800 . ?
C11 HT 0.9800 . ?
C12 HU 0.9800 . ?
C12 HV 0.9800 . ?
C12 HW 0.9800 . ?
C13 HX 0.9800 . ?
C13 HY 0.9800 . ?
C13 HZ 0.9800 . ?
C14 H1 0.9800 . ?
C14 H2 0.9800 . ?
C14 H3 0.9800 . ?
C15 H4 0.9800 . ?
C15 H5 0.9800 . ?
C15 H6 0.9800 . ?
C16 H7 0.9800 . ?
C16 H8 0.9800 . ?
C16 H9 0.9800 . ?
C17 H10 0.9800 . ?
C17 H11 0.9800 . ?
C17 H12 0.9800 . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C19 H16 0.9800 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C20 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C21 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H27 0.9800 . ?
C22 H29 0.9800 . ?
C23 H31 0.9800 . ?
C23 H32 0.9800 . ?
C23 H33 0.9800 . ?
C24 H35 0.9800 . ?
C24 H37 0.9800 . ?
C24 H39 0.9800 . ?
C25 C30 1.401(4) . ?
C25 C26 1.404(4) . ?
C25 B3 1.640(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 C31 1.500(4) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 C32 1.507(4) . ?
C30 H30 0.9500 . ?
C33 C34 1.400(4) . ?
C33 C38 1.406(4) . ?
C33 B3 1.634(4) . ?
C34 C35 1.396(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 C39 1.500(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C40 1.496(4) . ?
C38 H38 0.9500 . ?
C41 C42 1.402(4) . ?
C41 C46 1.403(4) . ?
C41 B3 1.639(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(4) . ?
C43 C47 1.493(4) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C48 1.504(4) . ?
C46 H46 0.9500 . ?
C49 C50 1.395(4) . ?
C49 C54 1.404(4) . ?
C49 B3 1.644(4) . ?
C50 C51 1.398(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 C55 1.501(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(4) . ?
C53 C56 1.499(4) . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Rh1 B1 75.25(13) . . ?
B2 Rh1 P3 90.82(9) . . ?
B1 Rh1 P3 84.34(10) . . ?
B2 Rh1 P1 90.06(9) . . ?
B1 Rh1 P1 88.04(10) . . ?
P3 Rh1 P1 171.85(3) . . ?
B2 Rh1 P2 86.13(9) . . ?
B1 Rh1 P2 161.36(10) . . ?
P3 Rh1 P2 95.07(3) . . ?
P1 Rh1 P2 93.07(3) . . ?
B2 Rh1 P4 171.98(9) . . ?
B1 Rh1 P4 96.78(9) . . ?
P3 Rh1 P4 89.22(3) . . ?
P1 Rh1 P4 88.78(3) . . ?
P2 Rh1 P4 101.85(3) . . ?
C13 P1 C15 97.9(2) . . ?
C13 P1 C14 99.2(2) . . ?
C15 P1 C14 99.03(17) . . ?
C13 P1 Rh1 121.79(13) . . ?
C15 P1 Rh1 118.75(14) . . ?
C14 P1 Rh1 115.82(14) . . ?
C17 P2 C16 95.91(19) . . ?
C17 P2 C18 100.14(19) . . ?
C16 P2 C18 102.3(2) . . ?
C17 P2 Rh1 119.96(13) . . ?
C16 P2 Rh1 114.56(13) . . ?
C18 P2 Rh1 119.94(13) . . ?
C19 P3 C21 99.46(17) . . ?
C19 P3 C20 98.67(18) . . ?
C21 P3 C20 99.54(16) . . ?
C19 P3 Rh1 121.15(12) . . ?
C21 P3 Rh1 116.95(12) . . ?
C20 P3 Rh1 117.11(13) . . ?
C22 P4 C24 100.0(2) . . ?
C22 P4 C23 95.7(2) . . ?
C24 P4 C23 101.08(18) . . ?
C22 P4 Rh1 122.57(15) . . ?
C24 P4 Rh1 113.20(12) . . ?
C23 P4 Rh1 120.33(13) . . ?
B1 O1 C1 108.8(3) . . ?
B1 O2 C2 110.1(3) . . ?
B2 O3 C7 108.6(2) . . ?
B2 O4 C8 109.7(2) . . ?
O1 C1 C4 107.3(3) . . ?
O1 C1 C3 107.6(3) . . ?
C4 C1 C3 109.9(3) . . ?
O1 C1 C2 102.8(2) . . ?
C4 C1 C2 115.1(3) . . ?
C3 C1 C2 113.4(3) . . ?
O2 C2 C5 107.6(3) . . ?
O2 C2 C6 107.1(3) . . ?
C5 C2 C6 110.8(3) . . ?
O2 C2 C1 102.2(2) . . ?
C5 C2 C1 114.9(3) . . ?
C6 C2 C1 113.4(3) . . ?
C1 C3 H 109.5 . . ?
C1 C3 HA 109.5 . . ?
H C3 HA 109.5 . . ?
C1 C3 HB 109.5 . . ?
H C3 HB 109.5 . . ?
HA C3 HB 109.5 . . ?
C1 C4 HC 109.5 . . ?
C1 C4 HD 109.5 . . ?
HC C4 HD 109.5 . . ?
C1 C4 HE 109.5 . . ?
HC C4 HE 109.5 . . ?
HD C4 HE 109.5 . . ?
C2 C5 HF 109.5 . . ?
C2 C5 HG 109.5 . . ?
HF C5 HG 109.5 . . ?
C2 C5 HH 109.5 . . ?
HF C5 HH 109.5 . . ?
HG C5 HH 109.5 . . ?
C2 C6 HI 109.5 . . ?
C2 C6 HJ 109.5 . . ?
HI C6 HJ 109.5 . . ?
C2 C6 HK 109.5 . . ?
HI C6 HK 109.5 . . ?
HJ C6 HK 109.5 . . ?
O3 C7 C9 108.6(3) . . ?
O3 C7 C10 107.9(3) . . ?
C9 C7 C10 109.9(3) . . ?
O3 C7 C8 101.8(2) . . ?
C9 C7 C8 115.6(3) . . ?
C10 C7 C8 112.4(3) . . ?
O4 C8 C12 107.2(3) . . ?
O4 C8 C11 108.3(3) . . ?
C12 C8 C11 109.7(3) . . ?
O4 C8 C7 102.3(2) . . ?
C12 C8 C7 116.8(3) . . ?
C11 C8 C7 111.9(3) . . ?
C7 C9 HL 109.5 . . ?
C7 C9 HM 109.5 . . ?
HL C9 HM 109.5 . . ?
C7 C9 HN 109.5 . . ?
HL C9 HN 109.5 . . ?
HM C9 HN 109.5 . . ?
C7 C10 HO 109.5 . . ?
C7 C10 HP 109.5 . . ?
HO C10 HP 109.5 . . ?
C7 C10 HQ 109.5 . . ?
HO C10 HQ 109.5 . . ?
HP C10 HQ 109.5 . . ?
C8 C11 HR 109.5 . . ?
C8 C11 HS 109.5 . . ?
HR C11 HS 109.5 . . ?
C8 C11 HT 109.5 . . ?
HR C11 HT 109.5 . . ?
HS C11 HT 109.5 . . ?
C8 C12 HU 109.5 . . ?
C8 C12 HV 109.5 . . ?
HU C12 HV 109.5 . . ?
C8 C12 HW 109.5 . . ?
HU C12 HW 109.5 . . ?
HV C12 HW 109.5 . . ?
P1 C13 HX 109.5 . . ?
P1 C13 HY 109.5 . . ?
HX C13 HY 109.5 . . ?
P1 C13 HZ 109.5 . . ?
HX C13 HZ 109.5 . . ?
HY C13 HZ 109.5 . . ?
P1 C14 H1 109.5 . . ?
P1 C14 H2 109.5 . . ?
H1 C14 H2 109.5 . . ?
P1 C14 H3 109.5 . . ?
H1 C14 H3 109.5 . . ?
H2 C14 H3 109.5 . . ?
P1 C15 H4 109.5 . . ?
P1 C15 H5 109.5 . . ?
H4 C15 H5 109.5 . . ?
P1 C15 H6 109.5 . . ?
H4 C15 H6 109.5 . . ?
H5 C15 H6 109.5 . . ?
P2 C16 H7 109.5 . . ?
P2 C16 H8 109.5 . . ?
H7 C16 H8 109.5 . . ?
P2 C16 H9 109.5 . . ?
H7 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
P2 C17 H10 109.5 . . ?
P2 C17 H11 109.5 . . ?
H10 C17 H11 109.5 . . ?
P2 C17 H12 109.5 . . ?
H10 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
P2 C18 H13 109.5 . . ?
P2 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
P2 C18 H15 109.5 . . ?
H13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
P3 C19 H16 109.5 . . ?
P3 C19 H17 109.5 . . ?
H16 C19 H17 109.5 . . ?
P3 C19 H18 109.5 . . ?
H16 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
P3 C20 H19 109.5 . . ?
P3 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
P3 C20 H21 109.5 . . ?
H19 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
P3 C21 H22 109.5 . . ?
P3 C21 H23 109.5 . . ?
H22 C21 H23 109.5 . . ?
P3 C21 H24 109.5 . . ?
H22 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
P4 C22 H25 109.5 . . ?
P4 C22 H27 109.5 . . ?
H25 C22 H27 109.5 . . ?
P4 C22 H29 109.5 . . ?
H25 C22 H29 109.5 . . ?
H27 C22 H29 109.5 . . ?
P4 C23 H31 109.5 . . ?
P4 C23 H32 109.5 . . ?
H31 C23 H32 109.5 . . ?
P4 C23 H33 109.5 . . ?
H31 C23 H33 109.5 . . ?
H32 C23 H33 109.5 . . ?
P4 C24 H35 109.5 . . ?
P4 C24 H37 109.5 . . ?
H35 C24 H37 109.5 . . ?
P4 C24 H39 109.5 . . ?
H35 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
C30 C25 C26 115.5(2) . . ?
C30 C25 B3 121.4(2) . . ?
C26 C25 B3 123.0(2) . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 C31 119.8(3) . . ?
C26 C27 C31 119.1(3) . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 C32 117.6(3) . . ?
C28 C29 C32 121.2(3) . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F1 C31 F2 106.9(3) . . ?
F1 C31 F3 106.5(2) . . ?
F2 C31 F3 106.4(3) . . ?
F1 C31 C27 112.6(3) . . ?
F2 C31 C27 112.6(2) . . ?
F3 C31 C27 111.5(2) . . ?
F5 C32 F4 107.7(3) . . ?
F5 C32 F6 106.6(3) . . ?
F4 C32 F6 106.1(3) . . ?
F5 C32 C29 113.1(3) . . ?
F4 C32 C29 112.1(3) . . ?
F6 C32 C29 110.8(3) . . ?
C34 C33 C38 115.4(2) . . ?
C34 C33 B3 122.6(2) . . ?
C38 C33 B3 121.5(2) . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 C39 119.5(3) . . ?
C34 C35 C39 119.4(3) . . ?
C35 C36 C37 118.0(3) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 C40 120.1(3) . . ?
C36 C37 C40 119.3(3) . . ?
C37 C38 C33 122.6(3) . . ?
C37 C38 H38 118.7 . . ?
C33 C38 H38 118.7 . . ?
F9A C39 F7A 104.1(11) . . ?
F9A C39 F8A 108.2(11) . . ?
F7A C39 F8A 105.7(13) . . ?
F8 C39 F7 105.8(4) . . ?
F8 C39 F9 105.8(5) . . ?
F7 C39 F9 105.9(5) . . ?
F9A C39 C35 114.7(5) . . ?
F7A C39 C35 112.3(6) . . ?
F8A C39 C35 111.3(7) . . ?
F8 C39 C35 113.7(4) . . ?
F7 C39 C35 113.1(3) . . ?
F9 C39 C35 111.8(3) . . ?
F12 C40 F10 109.1(3) . . ?
F12 C40 F11 105.7(3) . . ?
F10 C40 F11 103.9(3) . . ?
F12 C40 C37 112.8(3) . . ?
F10 C40 C37 112.3(3) . . ?
F11 C40 C37 112.4(3) . . ?
C42 C41 C46 115.6(2) . . ?
C42 C41 B3 121.4(2) . . ?
C46 C41 B3 122.7(2) . . ?
C43 C42 C41 122.4(2) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 C47 120.1(2) . . ?
C42 C43 C47 118.9(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 C48 120.0(2) . . ?
C46 C45 C48 118.7(2) . . ?
C45 C46 C41 122.1(2) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
F14 C47 F13 106.5(3) . . ?
F14 C47 F15 107.5(3) . . ?
F13 C47 F15 104.9(3) . . ?
F14 C47 C43 113.0(3) . . ?
F13 C47 C43 112.2(3) . . ?
F15 C47 C43 112.3(3) . . ?
F17 C48 F18 107.8(3) . . ?
F17 C48 F16 106.1(3) . . ?
F18 C48 F16 105.4(3) . . ?
F17 C48 C45 112.9(3) . . ?
F18 C48 C45 112.2(3) . . ?
F16 C48 C45 112.0(3) . . ?
C50 C49 C54 116.3(3) . . ?
C50 C49 B3 121.6(2) . . ?
C54 C49 B3 122.0(2) . . ?
C49 C50 C51 121.9(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 C55 120.1(3) . . ?
C50 C51 C55 118.8(3) . . ?
C53 C52 C51 117.7(3) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 C56 120.4(3) . . ?
C54 C53 C56 118.1(3) . . ?
C53 C54 C49 121.8(3) . . ?
C53 C54 H54 119.1 . . ?
C49 C54 H54 119.1 . . ?
F20 C55 F21 109.0(3) . . ?
F20 C55 F19 105.9(3) . . ?
F21 C55 F19 104.6(3) . . ?
F20 C55 C51 112.6(3) . . ?
F21 C55 C51 111.9(3) . . ?
F19 C55 C51 112.4(3) . . ?
F23 C56 F22 107.3(3) . . ?
F23 C56 F24 106.0(3) . . ?
F22 C56 F24 105.7(3) . . ?
F23 C56 C53 113.1(3) . . ?
F22 C56 C53 112.5(3) . . ?
F24 C56 C53 111.7(3) . . ?
O2 B1 O1 110.6(3) . . ?
O2 B1 Rh1 124.4(2) . . ?
O1 B1 Rh1 124.9(2) . . ?
O4 B2 O3 109.8(3) . . ?
O4 B2 Rh1 126.1(2) . . ?
O3 B2 Rh1 124.1(2) . . ?
C33 B3 C41 112.6(2) . . ?
C33 B3 C25 103.7(2) . . ?
C41 B3 C25 112.9(2) . . ?
C33 B3 C49 111.7(2) . . ?
C41 B3 C49 104.7(2) . . ?
C25 B3 C49 111.5(2) . . ?

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
B1 O1 C1 C4 -139.5(3) . . . . ?
B1 O1 C1 C3 102.2(3) . . . . ?
B1 O1 C1 C2 -17.8(3) . . . . ?
B1 O2 C2 C5 -142.1(3) . . . . ?
B1 O2 C2 C6 98.7(3) . . . . ?
B1 O2 C2 C1 -20.7(3) . . . . ?
O1 C1 C2 O2 22.6(3) . . . . ?
C4 C1 C2 O2 138.9(3) . . . . ?
C3 C1 C2 O2 -93.3(3) . . . . ?
O1 C1 C2 C5 138.8(3) . . . . ?
C4 C1 C2 C5 -104.9(4) . . . . ?
C3 C1 C2 C5 23.0(4) . . . . ?
O1 C1 C2 C6 -92.3(3) . . . . ?
C4 C1 C2 C6 24.0(4) . . . . ?
C3 C1 C2 C6 151.8(3) . . . . ?
B2 O3 C7 C9 -145.3(3) . . . . ?
B2 O3 C7 C10 95.6(3) . . . . ?
B2 O3 C7 C8 -22.9(3) . . . . ?
B2 O4 C8 C12 -146.5(3) . . . . ?
B2 O4 C8 C11 95.2(3) . . . . ?
B2 O4 C8 C7 -23.1(3) . . . . ?
O3 C7 C8 O4 26.9(3) . . . . ?
C9 C7 C8 O4 144.4(3) . . . . ?
C10 C7 C8 O4 -88.3(3) . . . . ?
O3 C7 C8 C12 143.5(3) . . . . ?
C9 C7 C8 C12 -99.0(4) . . . . ?
C10 C7 C8 C12 28.3(4) . . . . ?
O3 C7 C8 C11 -88.9(3) . . . . ?
C9 C7 C8 C11 28.6(4) . . . . ?
C10 C7 C8 C11 155.9(3) . . . . ?
C30 C25 C26 C27 -3.2(4) . . . . ?
B3 C25 C26 C27 -178.8(2) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C25 C26 C27 C31 179.9(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C31 C27 C28 C29 -177.7(3) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C27 C28 C29 C32 -176.8(3) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C32 C29 C30 C25 174.8(3) . . . . ?
C26 C25 C30 C29 3.2(4) . . . . ?
B3 C25 C30 C29 178.9(2) . . . . ?
C28 C27 C31 F1 -29.2(4) . . . . ?
C26 C27 C31 F1 152.1(3) . . . . ?
C28 C27 C31 F2 91.7(3) . . . . ?
C26 C27 C31 F2 -87.0(3) . . . . ?
C28 C27 C31 F3 -148.8(3) . . . . ?
C26 C27 C31 F3 32.5(4) . . . . ?
C30 C29 C32 F5 176.1(3) . . . . ?
C28 C29 C32 F5 -7.9(4) . . . . ?
C30 C29 C32 F4 54.0(4) . . . . ?
C28 C29 C32 F4 -130.0(3) . . . . ?
C30 C29 C32 F6 -64.2(4) . . . . ?
C28 C29 C32 F6 111.7(3) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
B3 C33 C34 C35 173.0(2) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C33 C34 C35 C39 178.5(3) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C39 C35 C36 C37 -179.1(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C35 C36 C37 C40 -179.9(3) . . . . ?
C36 C37 C38 C33 -0.5(4) . . . . ?
C40 C37 C38 C33 179.6(3) . . . . ?
C34 C33 C38 C37 0.0(4) . . . . ?
B3 C33 C38 C37 -172.2(3) . . . . ?
C36 C35 C39 F9A 147.8(14) . . . . ?
C34 C35 C39 F9A -32.0(15) . . . . ?
C36 C35 C39 F7A -94(2) . . . . ?
C34 C35 C39 F7A 87(2) . . . . ?
C36 C35 C39 F8A 25(2) . . . . ?
C34 C35 C39 F8A -155(2) . . . . ?
C36 C35 C39 F8 -18.1(6) . . . . ?
C34 C35 C39 F8 162.1(5) . . . . ?
C36 C35 C39 F7 -138.9(6) . . . . ?
C34 C35 C39 F7 41.3(6) . . . . ?
C36 C35 C39 F9 101.6(7) . . . . ?
C34 C35 C39 F9 -78.1(7) . . . . ?
C38 C37 C40 F12 91.8(4) . . . . ?
C36 C37 C40 F12 -88.1(4) . . . . ?
C38 C37 C40 F10 -32.1(4) . . . . ?
C36 C37 C40 F10 148.0(3) . . . . ?
C38 C37 C40 F11 -148.8(3) . . . . ?
C36 C37 C40 F11 31.2(4) . . . . ?
C46 C41 C42 C43 1.1(4) . . . . ?
B3 C41 C42 C43 175.3(3) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C43 C47 -179.2(3) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C47 C43 C44 C45 178.5(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C43 C44 C45 C48 178.6(3) . . . . ?
C44 C45 C46 C41 0.9(4) . . . . ?
C48 C45 C46 C41 -177.5(3) . . . . ?
C42 C41 C46 C45 -1.5(4) . . . . ?
B3 C41 C46 C45 -175.7(3) . . . . ?
C44 C43 C47 F14 8.4(4) . . . . ?
C42 C43 C47 F14 -172.5(3) . . . . ?
C44 C43 C47 F13 128.8(3) . . . . ?
C42 C43 C47 F13 -52.0(4) . . . . ?
C44 C43 C47 F15 -113.4(3) . . . . ?
C42 C43 C47 F15 65.8(4) . . . . ?
C44 C45 C48 F17 0.0(4) . . . . ?
C46 C45 C48 F17 178.4(3) . . . . ?
C44 C45 C48 F18 122.1(3) . . . . ?
C46 C45 C48 F18 -59.5(4) . . . . ?
C44 C45 C48 F16 -119.6(3) . . . . ?
C46 C45 C48 F16 58.8(4) . . . . ?
C54 C49 C50 C51 -1.5(4) . . . . ?
B3 C49 C50 C51 -177.9(2) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C49 C50 C51 C55 -178.2(3) . . . . ?
C50 C51 C52 C53 1.4(4) . . . . ?
C55 C51 C52 C53 179.2(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C52 C53 C56 -175.4(3) . . . . ?
C52 C53 C54 C49 -1.5(4) . . . . ?
C56 C53 C54 C49 173.6(3) . . . . ?
C50 C49 C54 C53 2.4(4) . . . . ?
B3 C49 C54 C53 178.8(2) . . . . ?
C52 C51 C55 F20 20.1(5) . . . . ?
C50 C51 C55 F20 -162.1(3) . . . . ?
C52 C51 C55 F21 -103.0(4) . . . . ?
C50 C51 C55 F21 74.8(4) . . . . ?
C52 C51 C55 F19 139.6(3) . . . . ?
C50 C51 C55 F19 -42.6(4) . . . . ?
C52 C53 C56 F23 -24.9(4) . . . . ?
C54 C53 C56 F23 160.0(3) . . . . ?
C52 C53 C56 F22 -146.7(3) . . . . ?
C54 C53 C56 F22 38.2(4) . . . . ?
C52 C53 C56 F24 94.6(3) . . . . ?
C54 C53 C56 F24 -80.4(3) . . . . ?
C2 O2 B1 O1 10.5(4) . . . . ?
C2 O2 B1 Rh1 -167.1(2) . . . . ?
C1 O1 B1 O2 5.6(4) . . . . ?
C1 O1 B1 Rh1 -176.8(2) . . . . ?
C8 O4 B2 O3 9.5(3) . . . . ?
C8 O4 B2 Rh1 -169.5(2) . . . . ?
C7 O3 B2 O4 9.5(3) . . . . ?
C7 O3 B2 Rh1 -171.5(2) . . . . ?
C34 C33 B3 C41 36.3(3) . . . . ?
C38 C33 B3 C41 -152.0(2) . . . . ?
C34 C33 B3 C25 -86.1(3) . . . . ?
C38 C33 B3 C25 85.6(3) . . . . ?
C34 C33 B3 C49 153.8(2) . . . . ?
C38 C33 B3 C49 -34.6(3) . . . . ?
C42 C41 B3 C33 35.1(3) . . . . ?
C46 C41 B3 C33 -151.1(2) . . . . ?
C42 C41 B3 C25 152.1(2) . . . . ?
C46 C41 B3 C25 -34.1(3) . . . . ?
C42 C41 B3 C49 -86.4(3) . . . . ?
C46 C41 B3 C49 87.4(3) . . . . ?
C30 C25 B3 C33 -83.9(3) . . . . ?
C26 C25 B3 C33 91.4(3) . . . . ?
C30 C25 B3 C41 153.8(2) . . . . ?
C26 C25 B3 C41 -30.8(3) . . . . ?
C30 C25 B3 C49 36.3(3) . . . . ?
C26 C25 B3 C49 -148.3(2) . . . . ?
C50 C49 B3 C33 -39.4(3) . . . . ?
C54 C49 B3 C33 144.4(2) . . . . ?
C50 C49 B3 C41 82.8(3) . . . . ?
C54 C49 B3 C41 -93.4(3) . . . . ?
C50 C49 B3 C25 -154.8(2) . . . . ?
C54 C49 B3 C25 28.9(3) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_wo100wo
_database_code_depnum_ccdc_archive 'CCDC 2129861'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H35 B2 Cl O4 P3 Rh'
_chemical_formula_sum            'C21 H35 B2 Cl O4 P3 Rh'
_chemical_formula_weight         604.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.98020(10)
_cell_length_b                   32.0928(6)
_cell_length_c                   9.3574(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.003(2)
_cell_angle_gamma                90
_cell_volume                     2695.15(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    90383
_cell_measurement_theta_min      2.8630
_cell_measurement_theta_max      35.2540

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_min  0.63584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;

_exptl_crystal_recrystallization_method 
;
 Slow evaporation of a solution in C6D6 layered with n-pentane
 at ambient temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hampton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 31 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.4 deg in ω.
 Each frame was exposed for 15s. Nominal crystal to detector distance 40 mm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            217706
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         35.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11930
_reflns_number_gt                10966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019.)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019.)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019.)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 Additional electron density is found only around the rhodium atom.

 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip. The diethylether methyl goups were treated as
 ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.5566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11930
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.49710(14) 0.57719(4) 0.26416(14) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.40894(14) 0.61247(4) 0.25289(14) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.28398(17) 0.61412(6) 0.16256(17) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.224244 0.638485 0.154328 0.031 Uiso 1 1 calc R U . . .
C4 C 0.24981(17) 0.57800(6) 0.08370(17) 0.0269(3) Uani 1 1 d . . . . .
H4 H 0.164856 0.577850 0.020284 0.032 Uiso 1 1 calc R U . . .
C5 C 0.33752(18) 0.54244(5) 0.09629(17) 0.0245(3) Uani 1 1 d . . . . .
H5 H 0.310837 0.518405 0.041960 0.029 Uiso 1 1 calc R U . . .
C6 C 0.46485(17) 0.54133(5) 0.18774(15) 0.0209(2) Uani 1 1 d . . . . .
H6 H 0.525582 0.517168 0.196546 0.025 Uiso 1 1 calc R U . . .
C7 C 0.97955(15) 0.55430(4) 0.69542(15) 0.0178(2) Uani 1 1 d . . . . .
C8 C 1.03638(14) 0.56149(4) 0.56231(15) 0.0161(2) Uani 1 1 d . . . . .
C9 C 1.14790(15) 0.53724(4) 0.50789(17) 0.0205(2) Uani 1 1 d . . . . .
H9 H 1.187624 0.542598 0.416930 0.025 Uiso 1 1 calc R U . . .
C10 C 1.19920(16) 0.50426(5) 0.59438(19) 0.0241(3) Uani 1 1 d . . . . .
H10 H 1.275299 0.486562 0.560956 0.029 Uiso 1 1 calc R U . . .
C11 C 1.14163(17) 0.49679(5) 0.72777(19) 0.0256(3) Uani 1 1 d . . . . .
H11 H 1.179175 0.474112 0.783441 0.031 Uiso 1 1 calc R U . . .
C12 C 1.02931(18) 0.52198(5) 0.78209(17) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.989631 0.517094 0.873383 0.028 Uiso 1 1 calc R U . . .
C13 C 0.85625(16) 0.64648(5) 0.22438(14) 0.0195(2) Uani 1 1 d . . . . .
H13A H 0.754602 0.645498 0.182866 0.029 Uiso 1 1 calc R U . . .
H13B H 0.888965 0.618215 0.249714 0.029 Uiso 1 1 calc R U . . .
H13C H 0.923273 0.658289 0.154548 0.029 Uiso 1 1 calc R U . . .
C14 C 1.06119(14) 0.68363(4) 0.41565(15) 0.0178(2) Uani 1 1 d . . . . .
H14A H 1.105443 0.696467 0.332123 0.027 Uiso 1 1 calc R U . . .
H14B H 1.104426 0.655903 0.431555 0.027 Uiso 1 1 calc R U . . .
H14C H 1.081639 0.701045 0.500088 0.027 Uiso 1 1 calc R U . . .
C15 C 0.80692(16) 0.72923(4) 0.30975(15) 0.0197(2) Uani 1 1 d . . . . .
H15A H 0.874683 0.736645 0.233938 0.030 Uiso 1 1 calc R U . . .
H15B H 0.812861 0.750404 0.385183 0.030 Uiso 1 1 calc R U . . .
H15C H 0.704662 0.727792 0.269902 0.030 Uiso 1 1 calc R U . . .
C16 C 0.89275(16) 0.75229(4) 0.68612(15) 0.0184(2) Uani 1 1 d . . . . .
H16A H 0.805212 0.765974 0.641763 0.028 Uiso 1 1 calc R U . . .
H16B H 0.970730 0.749841 0.615906 0.028 Uiso 1 1 calc R U . . .
H16C H 0.929999 0.768876 0.767709 0.028 Uiso 1 1 calc R U . . .
C17 C 1.01288(15) 0.68148(5) 0.83538(16) 0.0195(2) Uani 1 1 d . . . . .
H17A H 1.046138 0.701372 0.909267 0.029 Uiso 1 1 calc R U . . .
H17B H 1.090021 0.678616 0.764497 0.029 Uiso 1 1 calc R U . . .
H17C H 0.994758 0.654328 0.879463 0.029 Uiso 1 1 calc R U . . .
C18 C 0.73179(15) 0.71543(4) 0.90021(14) 0.0176(2) Uani 1 1 d . . . . .
H18A H 0.724276 0.691750 0.965690 0.026 Uiso 1 1 calc R U . . .
H18B H 0.631748 0.723869 0.866469 0.026 Uiso 1 1 calc R U . . .
H18C H 0.780709 0.738784 0.950336 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6049(2) 0.61560(6) 0.90948(17) 0.0324(4) Uani 1 1 d . . . . .
H19A H 0.584725 0.641526 0.960643 0.049 Uiso 1 1 calc R U . . .
H19B H 0.711021 0.608763 0.920721 0.049 Uiso 1 1 calc R U . . .
H19C H 0.545557 0.592974 0.948822 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3710(2) 0.64478(7) 0.7259(3) 0.0402(5) Uani 1 1 d . . . . .
H20A H 0.308729 0.627679 0.786780 0.060 Uiso 1 1 calc R U . . .
H20B H 0.326279 0.645827 0.628965 0.060 Uiso 1 1 calc R U . . .
H20C H 0.378216 0.673063 0.765028 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5093(2) 0.56842(5) 0.67548(19) 0.0299(3) Uani 1 1 d . . . . .
H21A H 0.440433 0.557367 0.745103 0.045 Uiso 1 1 calc R U . . .
H21B H 0.600427 0.551616 0.677579 0.045 Uiso 1 1 calc R U . . .
H21C H 0.462027 0.567335 0.579541 0.045 Uiso 1 1 calc R U . . .
B1 B 0.59343(15) 0.62555(4) 0.41410(14) 0.0130(2) Uani 1 1 d . . . . .
B2 B 0.85500(15) 0.60838(4) 0.59556(15) 0.0137(2) Uani 1 1 d . . . . .
Cl1 Cl 0.54510(3) 0.71956(2) 0.55216(3) 0.01498(5) Uani 1 1 d . . . . .
O1 O 0.61317(11) 0.58464(3) 0.36150(11) 0.01670(17) Uani 1 1 d . . . . .
O2 O 0.46606(11) 0.64278(3) 0.34296(11) 0.01820(18) Uani 1 1 d . . . . .
O3 O 0.86847(11) 0.58295(3) 0.71976(11) 0.01829(18) Uani 1 1 d . . . . .
O4 O 0.96149(11) 0.59446(3) 0.49872(11) 0.01588(16) Uani 1 1 d . . . . .
P1 P 0.85981(4) 0.67889(2) 0.38428(3) 0.01284(6) Uani 1 1 d . . . . .
P2 P 0.84103(3) 0.70031(2) 0.74771(3) 0.01214(5) Uani 1 1 d . . . . .
P3 P 0.55546(4) 0.62217(2) 0.72045(4) 0.01419(6) Uani 1 1 d . . . . .
Rh1 Rh 0.71552(2) 0.65681(2) 0.57037(2) 0.00985(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
C1 C6 1.3804(19) . ?
C1 O1 1.3809(15) . ?
C1 C2 1.3833(19) . ?
C2 O2 1.3746(16) . ?
C2 C3 1.3821(19) . ?
C3 C4 1.402(2) . ?
C4 C5 1.389(3) . ?
C5 C6 1.405(2) . ?
C7 O3 1.3813(16) . ?
C7 C12 1.3814(19) . ?
C7 C8 1.382(2) . ?
C8 O4 1.3775(15) . ?
C8 C9 1.3799(19) . ?
C9 C10 1.400(2) . ?
C10 C11 1.388(3) . ?
C11 C12 1.402(2) . ?
C13 P1 1.8216(14) . ?
C14 P1 1.8282(13) . ?
C15 P1 1.8162(14) . ?
C16 P2 1.8300(14) . ?
C17 P2 1.8252(13) . ?
C18 P2 1.8253(13) . ?
C19 P3 1.8209(16) . ?
C20 P3 1.8107(17) . ?
C21 P3 1.8199(16) . ?
B1 O1 1.4153(17) . ?
B1 O2 1.4156(16) . ?
B1 Rh1 2.0579(14) . ?
B2 O4 1.4127(17) . ?
B2 O3 1.4218(17) . ?
B2 Rh1 2.0049(14) . ?
Cl1 Rh1 2.5315(3) . ?
P1 Rh1 2.3176(3) . ?
P2 Rh1 2.4171(3) . ?
P3 Rh1 2.3271(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
C6 C1 O1 128.75(13) . . ?
C6 C1 C2 122.25(12) . . ?
O1 C1 C2 108.99(11) . . ?
O2 C2 C3 128.72(13) . . ?
O2 C2 C1 109.39(11) . . ?
C3 C2 C1 121.89(13) . . ?
C2 C3 C4 116.64(15) . . ?
C5 C4 C3 121.42(14) . . ?
C4 C5 C6 121.30(14) . . ?
C1 C6 C5 116.49(14) . . ?
O3 C7 C12 128.58(14) . . ?
O3 C7 C8 109.21(11) . . ?
C12 C7 C8 122.18(13) . . ?
O4 C8 C9 128.58(13) . . ?
O4 C8 C7 109.12(11) . . ?
C9 C8 C7 122.28(13) . . ?
C8 C9 C10 116.19(15) . . ?
C11 C10 C9 121.65(14) . . ?
C10 C11 C12 121.44(14) . . ?
C7 C12 C11 116.24(15) . . ?
O1 B1 O2 107.93(10) . . ?
O1 B1 Rh1 128.99(9) . . ?
O2 B1 Rh1 123.05(9) . . ?
O4 B2 O3 107.62(11) . . ?
O4 B2 Rh1 127.15(9) . . ?
O3 B2 Rh1 125.17(10) . . ?
C1 O1 B1 106.80(10) . . ?
C2 O2 B1 106.86(10) . . ?
C7 O3 B2 106.77(11) . . ?
C8 O4 B2 107.28(10) . . ?
C15 P1 C13 101.28(7) . . ?
C15 P1 C14 103.39(7) . . ?
C13 P1 C14 99.69(7) . . ?
C15 P1 Rh1 114.51(5) . . ?
C13 P1 Rh1 116.64(5) . . ?
C14 P1 Rh1 118.73(5) . . ?
C17 P2 C18 101.87(7) . . ?
C17 P2 C16 102.92(7) . . ?
C18 P2 C16 98.81(6) . . ?
C17 P2 Rh1 118.94(5) . . ?
C18 P2 Rh1 116.09(5) . . ?
C16 P2 Rh1 115.32(5) . . ?
C20 P3 C21 100.66(10) . . ?
C20 P3 C19 102.18(11) . . ?
C21 P3 C19 99.25(9) . . ?
C20 P3 Rh1 114.24(6) . . ?
C21 P3 Rh1 117.00(6) . . ?
C19 P3 Rh1 120.45(6) . . ?
B2 Rh1 B1 91.19(6) . . ?
B2 Rh1 P1 87.82(4) . . ?
B1 Rh1 P1 85.02(4) . . ?
B2 Rh1 P3 87.43(4) . . ?
B1 Rh1 P3 82.58(4) . . ?
P1 Rh1 P3 166.617(13) . . ?
B2 Rh1 P2 95.32(4) . . ?
B1 Rh1 P2 173.47(4) . . ?
P1 Rh1 P2 94.573(12) . . ?
P3 Rh1 P2 98.320(12) . . ?
B2 Rh1 Cl1 176.72(4) . . ?
B1 Rh1 Cl1 91.96(4) . . ?
P1 Rh1 Cl1 93.371(11) . . ?
P3 Rh1 Cl1 92.063(11) . . ?
P2 Rh1 Cl1 81.551(11) . . ?

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
C6 C1 C2 O2 178.74(13) . . . . ?
O1 C1 C2 O2 -0.43(15) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
O1 C1 C2 C3 179.89(14) . . . . ?
O2 C2 C3 C4 -178.95(15) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
O1 C1 C6 C5 179.43(14) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
O3 C7 C8 O4 -0.74(15) . . . . ?
C12 C7 C8 O4 177.47(13) . . . . ?
O3 C7 C8 C9 -179.09(12) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
O4 C8 C9 C10 -177.00(13) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
O3 C7 C12 C11 178.07(14) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C6 C1 O1 B1 -177.73(14) . . . . ?
C2 C1 O1 B1 1.37(14) . . . . ?
O2 B1 O1 C1 -1.79(14) . . . . ?
Rh1 B1 O1 C1 176.09(10) . . . . ?
C3 C2 O2 B1 178.96(16) . . . . ?
C1 C2 O2 B1 -0.70(15) . . . . ?
O1 B1 O2 C2 1.53(14) . . . . ?
Rh1 B1 O2 C2 -176.50(9) . . . . ?
C12 C7 O3 B2 -177.16(15) . . . . ?
C8 C7 O3 B2 0.90(15) . . . . ?
O4 B2 O3 C7 -0.73(14) . . . . ?
Rh1 B2 O3 C7 -177.99(10) . . . . ?
C9 C8 O4 B2 178.48(13) . . . . ?
C7 C8 O4 B2 0.26(14) . . . . ?
O3 B2 O4 C8 0.30(14) . . . . ?
Rh1 B2 O4 C8 177.49(10) . . . . ?

_refine_diff_density_max         1.441
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_wo85wo
_database_code_depnum_ccdc_archive 'CCDC 2129867'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H46 B2 N O4 P3 Rh, C32 H12 B F24'
_chemical_formula_sum            'C55 H58 B3 F24 N O4 P3 Rh'
_chemical_formula_weight         1481.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0677(3)
_cell_length_b                   13.9610(2)
_cell_length_c                   25.9822(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.739(2)
_cell_angle_gamma                90
_cell_volume                     6459.38(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100719
_cell_measurement_theta_min      2.5560
_cell_measurement_theta_max      33.6140

_exptl_crystal_recrystallization_method 
;
 From a solution in PhMe at ambient temperature.
;
_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hamton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 19 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω. Each frame was exposured 
 for 0.5 s and 30 s. Nominal crystal to detector distance 32 mm.
;

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_min  0.75279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            281801
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         34.227
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24676
_reflns_number_gt                19168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 Two CF3-groups may be split, but refinement using split atom model did not
 seem to be required.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+4.7953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24676
_refine_ls_number_parameters     834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.31663(11) 0.10762(14) 0.27959(7) 0.0282(4) Uani 1 1 d . . . . .
H1A H 0.287216 0.059642 0.257368 0.042 Uiso 1 1 calc R U . . .
H1B H 0.287729 0.130525 0.305833 0.042 Uiso 1 1 calc R U . . .
H1C H 0.363646 0.078741 0.297092 0.042 Uiso 1 1 calc R U . . .
C2 C 0.39952(11) 0.15072(16) 0.20032(8) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.443066 0.123710 0.223374 0.048 Uiso 1 1 calc R U . . .
H2B H 0.416545 0.198155 0.177089 0.048 Uiso 1 1 calc R U . . .
H2C H 0.372283 0.099383 0.179418 0.048 Uiso 1 1 calc R U . . .
C3 C 0.40544(11) 0.27692(15) 0.28486(8) 0.0317(4) Uani 1 1 d . . . . .
H3A H 0.448243 0.236007 0.298781 0.048 Uiso 1 1 calc R U . . .
H3B H 0.381532 0.300130 0.313653 0.048 Uiso 1 1 calc R U . . .
H3C H 0.422973 0.331594 0.266554 0.048 Uiso 1 1 calc R U . . .
C4 C 0.23262(16) 0.3395(2) 0.33006(8) 0.0495(6) Uani 1 1 d . . . . .
H4A H 0.287130 0.330171 0.337987 0.074 Uiso 1 1 calc R U . . .
H4B H 0.207324 0.278180 0.333248 0.074 Uiso 1 1 calc R U . . .
H4C H 0.217380 0.385694 0.354650 0.074 Uiso 1 1 calc R U . . .
C5 C 0.10956(13) 0.4156(3) 0.26588(10) 0.0557(8) Uani 1 1 d . . . . .
H5A H 0.107558 0.457709 0.295801 0.084 Uiso 1 1 calc R U . . .
H5B H 0.080899 0.357117 0.269461 0.084 Uiso 1 1 calc R U . . .
H5C H 0.087864 0.448746 0.233581 0.084 Uiso 1 1 calc R U . . .
C6 C 0.25130(17) 0.50094(17) 0.26770(11) 0.0494(6) Uani 1 1 d . . . . .
H6A H 0.231708 0.538205 0.236383 0.074 Uiso 1 1 calc R U . . .
H6B H 0.305679 0.492894 0.270200 0.074 Uiso 1 1 calc R U . . .
H6C H 0.240727 0.534761 0.298699 0.074 Uiso 1 1 calc R U . . .
C7 C 0.12901(12) 0.30410(18) 0.06372(7) 0.0358(4) Uani 1 1 d . . . . .
H7A H 0.129851 0.234408 0.059359 0.054 Uiso 1 1 calc R U . . .
H7B H 0.173705 0.332106 0.052916 0.054 Uiso 1 1 calc R U . . .
H7C H 0.083846 0.330387 0.042119 0.054 Uiso 1 1 calc R U . . .
C8 C 0.03960(11) 0.27931(17) 0.14150(9) 0.0357(4) Uani 1 1 d . . . . .
H8A H -0.000808 0.302446 0.114362 0.054 Uiso 1 1 calc R U . . .
H8B H 0.028812 0.297320 0.175933 0.054 Uiso 1 1 calc R U . . .
H8C H 0.043076 0.209428 0.139299 0.054 Uiso 1 1 calc R U . . .
C9 C 0.10514(13) 0.45977(15) 0.12675(9) 0.0379(5) Uani 1 1 d . . . . .
H9A H 0.058893 0.468691 0.101437 0.057 Uiso 1 1 calc R U . . .
H9B H 0.146257 0.494843 0.115046 0.057 Uiso 1 1 calc R U . . .
H9C H 0.097823 0.484101 0.160910 0.057 Uiso 1 1 calc R U . . .
C10 C 0.33190(11) 0.49592(13) 0.11280(7) 0.0279(4) Uani 1 1 d . . . . .
C11 C 0.40258(11) 0.44738(16) 0.14485(8) 0.0325(4) Uani 1 1 d . . . . .
C12 C 0.31276(16) 0.59311(16) 0.13375(9) 0.0439(5) Uani 1 1 d . . . . .
H12A H 0.263385 0.613815 0.115541 0.066 Uiso 1 1 calc R U . . .
H12B H 0.350809 0.640075 0.127952 0.066 Uiso 1 1 calc R U . . .
H12C H 0.311759 0.587955 0.171246 0.066 Uiso 1 1 calc R U . . .
C13 C 0.33185(13) 0.50292(16) 0.05440(7) 0.0355(4) Uani 1 1 d . . . . .
H13A H 0.333895 0.438438 0.039804 0.053 Uiso 1 1 calc R U . . .
H13B H 0.375709 0.539695 0.048213 0.053 Uiso 1 1 calc R U . . .
H13C H 0.285911 0.535156 0.037530 0.053 Uiso 1 1 calc R U . . .
C14 C 0.45885(15) 0.5169(2) 0.17525(10) 0.0514(7) Uani 1 1 d . . . . .
H14A H 0.434170 0.553924 0.199552 0.077 Uiso 1 1 calc R U . . .
H14B H 0.477606 0.560492 0.150856 0.077 Uiso 1 1 calc R U . . .
H14C H 0.500928 0.480804 0.194889 0.077 Uiso 1 1 calc R U . . .
C15 C 0.44195(13) 0.37803(19) 0.11322(10) 0.0433(5) Uani 1 1 d . . . . .
H15A H 0.480751 0.342828 0.136694 0.065 Uiso 1 1 calc R U . . .
H15B H 0.465217 0.413872 0.087716 0.065 Uiso 1 1 calc R U . . .
H15C H 0.405224 0.332727 0.094873 0.065 Uiso 1 1 calc R U . . .
C16 C 0.24082(11) 0.06480(14) 0.08187(7) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.28433(10) 0.13268(14) 0.06289(7) 0.0280(4) Uani 1 1 d . . . . .
C18 C 0.31471(12) 0.11834(18) 0.01815(8) 0.0371(5) Uani 1 1 d . . . . .
H18 H 0.344681 0.165343 0.005024 0.045 Uiso 1 1 calc R U . . .
C19 C 0.29830(14) 0.0295(2) -0.00667(8) 0.0450(6) Uani 1 1 d . . . . .
H19 H 0.317613 0.015827 -0.037686 0.054 Uiso 1 1 calc R U . . .
C20 C 0.25481(14) -0.03858(18) 0.01284(10) 0.0462(6) Uani 1 1 d . . . . .
H20 H 0.245141 -0.097697 -0.005145 0.055 Uiso 1 1 calc R U . . .
C21 C 0.22477(13) -0.02302(16) 0.05806(9) 0.0407(5) Uani 1 1 d . . . . .
H21 H 0.195130 -0.069796 0.071674 0.049 Uiso 1 1 calc R U . . .
C22 C 0.13109(10) 0.10192(13) 0.23539(7) 0.0247(3) Uani 1 1 d . . . . .
C23 C 0.09878(12) 0.01297(15) 0.25088(9) 0.0360(4) Uani 1 1 d . . . . .
H23A H 0.080601 -0.025511 0.219757 0.054 Uiso 1 1 calc R U . . .
H23B H 0.056828 0.027646 0.269041 0.054 Uiso 1 1 calc R U . . .
H23C H 0.137195 -0.023040 0.274242 0.054 Uiso 1 1 calc R U . . .
C24 C 0.22282(9) 0.78866(11) 0.32424(6) 0.0183(3) Uani 1 1 d . . . . .
C25 C 0.28006(9) 0.81462(12) 0.29623(6) 0.0213(3) Uani 1 1 d . . . . .
H25 H 0.326935 0.835684 0.315043 0.026 Uiso 1 1 calc R U . . .
C26 C 0.27036(10) 0.81049(13) 0.24194(7) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.20243(10) 0.78210(13) 0.21281(6) 0.0237(3) Uani 1 1 d . . . . .
H27 H 0.195760 0.778626 0.175797 0.028 Uiso 1 1 calc R U . . .
C28 C 0.14434(9) 0.75887(12) 0.23954(6) 0.0206(3) Uani 1 1 d . . . . .
C29 C 0.15433(9) 0.76237(11) 0.29406(6) 0.0189(3) Uani 1 1 d . . . . .
H29 H 0.113397 0.746424 0.311066 0.023 Uiso 1 1 calc R U . . .
C30 C 0.33570(11) 0.83357(16) 0.21512(8) 0.0320(4) Uani 1 1 d . . . . .
C31 C 0.07035(10) 0.72956(14) 0.20860(7) 0.0270(3) Uani 1 1 d . . . . .
C32 C 0.24789(9) 0.90886(11) 0.40185(6) 0.0180(3) Uani 1 1 d . . . . .
C33 C 0.31707(9) 0.95587(12) 0.41484(6) 0.0187(3) Uani 1 1 d . . . . .
H33 H 0.362079 0.919702 0.417377 0.022 Uiso 1 1 calc R U . . .
C34 C 0.32171(9) 1.05424(12) 0.42414(6) 0.0193(3) Uani 1 1 d . . . . .
C35 C 0.25761(9) 1.11026(12) 0.42111(6) 0.0216(3) Uani 1 1 d . . . . .
H35 H 0.260912 1.177073 0.428038 0.026 Uiso 1 1 calc R U . . .
C36 C 0.18852(9) 1.06526(12) 0.40761(6) 0.0219(3) Uani 1 1 d . . . . .
C37 C 0.18387(9) 0.96713(12) 0.39766(6) 0.0212(3) Uani 1 1 d . . . . .
H37 H 0.135781 0.938770 0.387729 0.025 Uiso 1 1 calc R U . . .
C38 C 0.39658(9) 1.10276(12) 0.43626(6) 0.0224(3) Uani 1 1 d . . . . .
C39 C 0.11805(10) 1.12367(14) 0.40263(8) 0.0315(4) Uani 1 1 d . . . . .
C40 C 0.31676(9) 0.73535(11) 0.41158(6) 0.0192(3) Uani 1 1 d . . . . .
C41 C 0.35141(9) 0.67003(12) 0.38236(6) 0.0205(3) Uani 1 1 d . . . . .
H41 H 0.330816 0.660589 0.346596 0.025 Uiso 1 1 calc R U . . .
C42 C 0.41516(9) 0.61836(12) 0.40405(7) 0.0228(3) Uani 1 1 d . . . . .
C43 C 0.44669(9) 0.62863(13) 0.45619(7) 0.0248(3) Uani 1 1 d . . . . .
H43 H 0.490262 0.593674 0.470928 0.030 Uiso 1 1 calc R U . . .
C44 C 0.41242(9) 0.69185(12) 0.48627(7) 0.0231(3) Uani 1 1 d . . . . .
C45 C 0.34923(9) 0.74383(12) 0.46445(7) 0.0218(3) Uani 1 1 d . . . . .
H45 H 0.327256 0.786519 0.486031 0.026 Uiso 1 1 calc R U . . .
C46 C 0.44690(10) 0.54697(14) 0.37061(8) 0.0297(4) Uani 1 1 d . . . . .
C47 C 0.44145(11) 0.70183(14) 0.54353(8) 0.0292(4) Uani 1 1 d . . . . .
C48 C 0.17462(8) 0.74426(12) 0.41631(6) 0.0183(3) Uani 1 1 d . . . . .
C49 C 0.14293(9) 0.65482(12) 0.40100(6) 0.0199(3) Uani 1 1 d . . . . .
H49 H 0.156462 0.624235 0.371280 0.024 Uiso 1 1 calc R U . . .
C50 C 0.09225(10) 0.60913(12) 0.42784(6) 0.0222(3) Uani 1 1 d . . . . .
C51 C 0.07180(10) 0.64992(13) 0.47208(6) 0.0229(3) Uani 1 1 d . . . . .
H51 H 0.037012 0.619167 0.490243 0.027 Uiso 1 1 calc R U . . .
C52 C 0.10387(9) 0.73698(12) 0.48883(6) 0.0213(3) Uani 1 1 d . . . . .
C53 C 0.15379(9) 0.78338(12) 0.46175(6) 0.0199(3) Uani 1 1 d . . . . .
H53 H 0.174414 0.843218 0.474338 0.024 Uiso 1 1 calc R U . . .
C54 C 0.05885(12) 0.51499(14) 0.40807(8) 0.0324(4) Uani 1 1 d . . . . .
C55 C 0.08671(11) 0.78176(15) 0.53791(7) 0.0300(4) Uani 1 1 d . . . . .
B1 B 0.29562(11) 0.37347(14) 0.16352(7) 0.0213(3) Uani 1 1 d . . . . .
B2 B 0.24852(10) 0.19234(14) 0.13429(7) 0.0213(3) Uani 1 1 d . . . . .
B3 B 0.23972(10) 0.79400(13) 0.38818(7) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.15889(8) 0.16944(11) 0.22316(6) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.27172(7) 0.43050(9) 0.12040(5) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.37049(7) 0.38984(10) 0.18265(5) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.21781(8) 0.09957(9) 0.12663(5) 0.0275(3) Uani 1 1 d . . . . .
O4 O 0.29058(7) 0.21261(9) 0.09486(5) 0.0255(2) Uani 1 1 d . . . . .
F1 F 0.37460(10) 0.90827(11) 0.23542(7) 0.0621(5) Uani 1 1 d . . . . .
F2 F 0.38636(9) 0.76216(12) 0.22102(8) 0.0601(5) Uani 1 1 d . . . . .
F3 F 0.31701(10) 0.8423(2) 0.16449(6) 0.0886(8) Uani 1 1 d . . . . .
F4 F 0.07692(8) 0.66431(12) 0.17290(6) 0.0545(4) Uani 1 1 d . . . . .
F5 F 0.03622(9) 0.80297(12) 0.18035(7) 0.0588(4) Uani 1 1 d . . . . .
F6 F 0.02249(9) 0.69797(17) 0.23738(6) 0.0734(6) Uani 1 1 d . . . . .
F7 F 0.45277(7) 1.04275(9) 0.45233(6) 0.0462(3) Uani 1 1 d . . . . .
F8 F 0.41319(7) 1.14891(11) 0.39463(5) 0.0446(3) Uani 1 1 d . . . . .
F9 F 0.39926(7) 1.16873(10) 0.47392(5) 0.0385(3) Uani 1 1 d . . . . .
F10 F 0.06409(9) 1.07913(11) 0.42060(11) 0.0906(8) Uani 1 1 d . . . . .
F11 F 0.09279(12) 1.14659(19) 0.35346(7) 0.0941(8) Uani 1 1 d . . . . .
F12 F 0.12722(8) 1.20674(10) 0.42744(7) 0.0518(4) Uani 1 1 d . . . . .
F13 F 0.43989(7) 0.57531(10) 0.32054(5) 0.0385(3) Uani 1 1 d . . . . .
F14 F 0.41039(8) 0.46238(8) 0.36953(5) 0.0386(3) Uani 1 1 d . . . . .
F15 F 0.51941(7) 0.52831(10) 0.38723(6) 0.0436(3) Uani 1 1 d . . . . .
F16 F 0.39844(8) 0.65553(12) 0.57268(5) 0.0470(3) Uani 1 1 d . . . . .
F17 F 0.44297(7) 0.79382(9) 0.55904(5) 0.0375(3) Uani 1 1 d . . . . .
F18 F 0.51129(7) 0.66795(9) 0.55723(5) 0.0398(3) Uani 1 1 d . . . . .
F19 F 0.11078(9) 0.45095(10) 0.40101(6) 0.0502(4) Uani 1 1 d . . . . .
F20 F 0.01597(9) 0.52401(11) 0.36046(6) 0.0522(4) Uani 1 1 d . . . . .
F21 F 0.01647(13) 0.47589(12) 0.43883(7) 0.0803(7) Uani 1 1 d . . . . .
F22 F 0.02885(8) 0.74313(11) 0.55490(5) 0.0440(3) Uani 1 1 d . . . . .
F23 F 0.14489(9) 0.77688(19) 0.57652(6) 0.0823(7) Uani 1 1 d . . . . .
F24 F 0.07071(13) 0.87472(11) 0.53165(7) 0.0709(6) Uani 1 1 d . . . . .
Rh1 Rh 0.22894(2) 0.27997(2) 0.19404(2) 0.01692(3) Uani 1 1 d . . . . .
P1 P 0.33765(2) 0.20809(3) 0.23947(2) 0.02136(8) Uani 1 1 d . . . . .
P2 P 0.20666(3) 0.38467(3) 0.26364(2) 0.02279(8) Uani 1 1 d . . . . .
P3 P 0.12830(2) 0.33276(3) 0.13205(2) 0.02313(9) 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
C1 P1 1.8255(19) . ?
C2 P1 1.8196(19) . ?
C3 P1 1.8236(19) . ?
C4 P2 1.823(2) . ?
C5 P2 1.817(2) . ?
C6 P2 1.808(2) . ?
C7 P3 1.822(2) . ?
C8 P3 1.822(2) . ?
C9 P3 1.822(2) . ?
C10 O1 1.459(2) . ?
C10 C13 1.520(3) . ?
C10 C12 1.523(3) . ?
C10 C11 1.557(3) . ?
C11 O2 1.462(2) . ?
C11 C15 1.522(3) . ?
C11 C14 1.525(3) . ?
C16 C17 1.375(3) . ?
C16 C21 1.382(3) . ?
C16 O3 1.387(2) . ?
C17 C18 1.382(3) . ?
C17 O4 1.384(2) . ?
C18 C19 1.407(3) . ?
C19 C20 1.383(4) . ?
C20 C21 1.392(4) . ?
C22 N1 1.138(2) . ?
C22 C23 1.457(3) . ?
C24 C29 1.397(2) . ?
C24 C25 1.409(2) . ?
C24 B3 1.639(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.386(2) . ?
C26 C30 1.504(2) . ?
C27 C28 1.391(2) . ?
C28 C29 1.398(2) . ?
C28 C31 1.496(2) . ?
C30 F3 1.307(2) . ?
C30 F1 1.317(2) . ?
C30 F2 1.345(3) . ?
C31 F6 1.311(2) . ?
C31 F4 1.320(2) . ?
C31 F5 1.348(2) . ?
C32 C33 1.402(2) . ?
C32 C37 1.403(2) . ?
C32 B3 1.644(2) . ?
C33 C34 1.394(2) . ?
C34 C35 1.389(2) . ?
C34 C38 1.498(2) . ?
C35 C36 1.388(2) . ?
C36 C37 1.394(2) . ?
C36 C39 1.499(2) . ?
C38 F7 1.328(2) . ?
C38 F8 1.336(2) . ?
C38 F9 1.339(2) . ?
C39 F10 1.307(3) . ?
C39 F11 1.321(3) . ?
C39 F12 1.324(2) . ?
C40 C41 1.400(2) . ?
C40 C45 1.405(2) . ?
C40 B3 1.640(2) . ?
C41 C42 1.395(2) . ?
C42 C43 1.385(3) . ?
C42 C46 1.499(3) . ?
C43 C44 1.392(3) . ?
C44 C45 1.390(2) . ?
C44 C47 1.498(2) . ?
C46 F15 1.334(2) . ?
C46 F13 1.345(2) . ?
C46 F14 1.351(2) . ?
C47 F18 1.338(2) . ?
C47 F16 1.339(2) . ?
C47 F17 1.345(2) . ?
C48 C49 1.403(2) . ?
C48 C53 1.409(2) . ?
C48 B3 1.640(2) . ?
C49 C50 1.395(2) . ?
C50 C51 1.388(2) . ?
C50 C54 1.500(3) . ?
C51 C52 1.385(2) . ?
C52 C53 1.394(2) . ?
C52 C55 1.499(2) . ?
C54 F21 1.315(2) . ?
C54 F19 1.331(3) . ?
C54 F20 1.350(3) . ?
C55 F22 1.317(2) . ?
C55 F23 1.326(3) . ?
C55 F24 1.333(3) . ?
B1 O2 1.379(2) . ?
B1 O1 1.383(2) . ?
B1 Rh1 2.0267(19) . ?
B2 O4 1.404(2) . ?
B2 O3 1.410(2) . ?
B2 Rh1 2.0538(19) . ?
N1 Rh1 2.2088(15) . ?
Rh1 P3 2.3351(4) . ?
Rh1 P1 2.3396(4) . ?
Rh1 P2 2.4115(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C10 C13 107.50(15) . . ?
O1 C10 C12 106.84(16) . . ?
C13 C10 C12 109.73(17) . . ?
O1 C10 C11 102.58(14) . . ?
C13 C10 C11 115.08(17) . . ?
C12 C10 C11 114.32(18) . . ?
O2 C11 C15 106.72(17) . . ?
O2 C11 C14 107.86(16) . . ?
C15 C11 C14 110.7(2) . . ?
O2 C11 C10 102.46(14) . . ?
C15 C11 C10 113.83(17) . . ?
C14 C11 C10 114.5(2) . . ?
C17 C16 C21 122.7(2) . . ?
C17 C16 O3 109.27(16) . . ?
C21 C16 O3 128.0(2) . . ?
C16 C17 C18 122.31(19) . . ?
C16 C17 O4 109.51(16) . . ?
C18 C17 O4 128.2(2) . . ?
C17 C18 C19 115.5(2) . . ?
C20 C19 C18 121.8(2) . . ?
C19 C20 C21 122.0(2) . . ?
C16 C21 C20 115.7(2) . . ?
N1 C22 C23 177.3(2) . . ?
C29 C24 C25 115.82(14) . . ?
C29 C24 B3 125.18(14) . . ?
C25 C24 B3 118.98(14) . . ?
C26 C25 C24 122.32(15) . . ?
C27 C26 C25 120.86(15) . . ?
C27 C26 C30 120.01(15) . . ?
C25 C26 C30 119.09(16) . . ?
C26 C27 C28 117.84(15) . . ?
C27 C28 C29 121.24(15) . . ?
C27 C28 C31 118.47(15) . . ?
C29 C28 C31 120.30(15) . . ?
C24 C29 C28 121.87(15) . . ?
F3 C30 F1 111.0(2) . . ?
F3 C30 F2 103.8(2) . . ?
F1 C30 F2 103.58(18) . . ?
F3 C30 C26 113.38(17) . . ?
F1 C30 C26 113.05(16) . . ?
F2 C30 C26 111.16(17) . . ?
F6 C31 F4 108.36(18) . . ?
F6 C31 F5 106.33(19) . . ?
F4 C31 F5 103.26(16) . . ?
F6 C31 C28 113.65(15) . . ?
F4 C31 C28 112.83(16) . . ?
F5 C31 C28 111.70(16) . . ?
C33 C32 C37 115.92(15) . . ?
C33 C32 B3 123.55(14) . . ?
C37 C32 B3 120.41(14) . . ?
C34 C33 C32 121.86(14) . . ?
C35 C34 C33 121.31(15) . . ?
C35 C34 C38 118.17(15) . . ?
C33 C34 C38 120.49(14) . . ?
C36 C35 C34 117.71(15) . . ?
C35 C36 C37 120.99(15) . . ?
C35 C36 C39 119.33(16) . . ?
C37 C36 C39 119.66(16) . . ?
C36 C37 C32 122.16(15) . . ?
F7 C38 F8 107.11(15) . . ?
F7 C38 F9 105.84(15) . . ?
F8 C38 F9 105.94(15) . . ?
F7 C38 C34 113.33(14) . . ?
F8 C38 C34 111.50(14) . . ?
F9 C38 C34 112.62(14) . . ?
F10 C39 F11 107.7(2) . . ?
F10 C39 F12 106.40(19) . . ?
F11 C39 F12 104.66(19) . . ?
F10 C39 C36 112.59(17) . . ?
F11 C39 C36 111.38(17) . . ?
F12 C39 C36 113.58(16) . . ?
C41 C40 C45 115.73(15) . . ?
C41 C40 B3 123.60(14) . . ?
C45 C40 B3 120.54(14) . . ?
C42 C41 C40 122.16(15) . . ?
C43 C42 C41 121.10(16) . . ?
C43 C42 C46 120.09(15) . . ?
C41 C42 C46 118.73(16) . . ?
C42 C43 C44 117.80(15) . . ?
C45 C44 C43 120.98(16) . . ?
C45 C44 C47 118.81(17) . . ?
C43 C44 C47 120.16(16) . . ?
C44 C45 C40 122.22(16) . . ?
F15 C46 F13 107.29(16) . . ?
F15 C46 F14 106.59(15) . . ?
F13 C46 F14 105.74(16) . . ?
F15 C46 C42 113.17(17) . . ?
F13 C46 C42 112.48(15) . . ?
F14 C46 C42 111.11(15) . . ?
F18 C47 F16 106.86(16) . . ?
F18 C47 F17 106.69(15) . . ?
F16 C47 F17 106.01(17) . . ?
F18 C47 C44 112.79(17) . . ?
F16 C47 C44 112.18(15) . . ?
F17 C47 C44 111.87(15) . . ?
C49 C48 C53 115.37(14) . . ?
C49 C48 B3 122.66(14) . . ?
C53 C48 B3 121.51(14) . . ?
C50 C49 C48 122.42(15) . . ?
C51 C50 C49 121.03(16) . . ?
C51 C50 C54 119.67(15) . . ?
C49 C50 C54 119.30(15) . . ?
C52 C51 C50 117.69(15) . . ?
C51 C52 C53 121.43(15) . . ?
C51 C52 C55 119.85(15) . . ?
C53 C52 C55 118.69(15) . . ?
C52 C53 C48 122.03(15) . . ?
F21 C54 F19 107.54(19) . . ?
F21 C54 F20 107.0(2) . . ?
F19 C54 F20 104.18(16) . . ?
F21 C54 C50 113.41(16) . . ?
F19 C54 C50 112.56(17) . . ?
F20 C54 C50 111.55(16) . . ?
F22 C55 F23 107.33(18) . . ?
F22 C55 F24 105.76(17) . . ?
F23 C55 F24 105.7(2) . . ?
F22 C55 C52 113.86(16) . . ?
F23 C55 C52 111.74(17) . . ?
F24 C55 C52 111.95(16) . . ?
O2 B1 O1 110.46(15) . . ?
O2 B1 Rh1 125.27(13) . . ?
O1 B1 Rh1 124.27(13) . . ?
O4 B2 O3 109.33(14) . . ?
O4 B2 Rh1 127.98(13) . . ?
O3 B2 Rh1 122.67(13) . . ?
C24 B3 C48 114.05(13) . . ?
C24 B3 C40 110.72(13) . . ?
C48 B3 C40 104.54(12) . . ?
C24 B3 C32 104.94(12) . . ?
C48 B3 C32 111.21(13) . . ?
C40 B3 C32 111.56(13) . . ?
C22 N1 Rh1 168.38(15) . . ?
B1 O1 C10 109.42(14) . . ?
B1 O2 C11 108.97(14) . . ?
C16 O3 B2 105.85(15) . . ?
C17 O4 B2 106.03(14) . . ?
B1 Rh1 B2 84.14(8) . . ?
B1 Rh1 N1 175.49(7) . . ?
B2 Rh1 N1 91.42(7) . . ?
B1 Rh1 P3 88.39(6) . . ?
B2 Rh1 P3 83.12(5) . . ?
N1 Rh1 P3 91.85(4) . . ?
B1 Rh1 P1 88.27(6) . . ?
B2 Rh1 P1 83.60(5) . . ?
N1 Rh1 P1 90.48(4) . . ?
P3 Rh1 P1 166.572(17) . . ?
B1 Rh1 P2 95.09(5) . . ?
B2 Rh1 P2 179.22(6) . . ?
N1 Rh1 P2 89.35(4) . . ?
P3 Rh1 P2 96.701(16) . . ?
P1 Rh1 P2 96.548(16) . . ?
C2 P1 C3 100.63(10) . . ?
C2 P1 C1 100.82(9) . . ?
C3 P1 C1 102.56(9) . . ?
C2 P1 Rh1 116.71(6) . . ?
C3 P1 Rh1 121.00(7) . . ?
C1 P1 Rh1 112.31(6) . . ?
C6 P2 C5 102.02(15) . . ?
C6 P2 C4 102.42(14) . . ?
C5 P2 C4 98.47(13) . . ?
C6 P2 Rh1 117.29(8) . . ?
C5 P2 Rh1 116.91(9) . . ?
C4 P2 Rh1 116.81(8) . . ?
C8 P3 C9 102.29(11) . . ?
C8 P3 C7 101.11(10) . . ?
C9 P3 C7 100.33(11) . . ?
C8 P3 Rh1 112.20(7) . . ?
C9 P3 Rh1 120.10(8) . . ?
C7 P3 Rh1 118.02(7) . . ?

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
O1 C10 C11 O2 -23.93(18) . . . . ?
C13 C10 C11 O2 -140.33(16) . . . . ?
C12 C10 C11 O2 91.33(19) . . . . ?
O1 C10 C11 C15 90.90(18) . . . . ?
C13 C10 C11 C15 -25.5(2) . . . . ?
C12 C10 C11 C15 -153.85(18) . . . . ?
O1 C10 C11 C14 -140.41(17) . . . . ?
C13 C10 C11 C14 103.2(2) . . . . ?
C12 C10 C11 C14 -25.2(2) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
O3 C16 C17 C18 -179.38(17) . . . . ?
C21 C16 C17 O4 -179.87(18) . . . . ?
O3 C16 C17 O4 0.1(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
O4 C17 C18 C19 -179.52(18) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
O3 C16 C21 C20 179.28(19) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C29 C24 C25 C26 -2.7(2) . . . . ?
B3 C24 C25 C26 178.95(16) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C24 C25 C26 C30 -176.25(17) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C30 C26 C27 C28 178.17(17) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C26 C27 C28 C31 179.07(16) . . . . ?
C25 C24 C29 C28 2.2(2) . . . . ?
B3 C24 C29 C28 -179.56(15) . . . . ?
C27 C28 C29 C24 -0.4(3) . . . . ?
C31 C28 C29 C24 179.47(16) . . . . ?
C27 C26 C30 F3 12.7(3) . . . . ?
C25 C26 C30 F3 -169.7(2) . . . . ?
C27 C26 C30 F1 140.2(2) . . . . ?
C25 C26 C30 F1 -42.2(3) . . . . ?
C27 C26 C30 F2 -103.8(2) . . . . ?
C25 C26 C30 F2 73.8(2) . . . . ?
C27 C28 C31 F6 172.08(19) . . . . ?
C29 C28 C31 F6 -7.8(3) . . . . ?
C27 C28 C31 F4 48.2(2) . . . . ?
C29 C28 C31 F4 -131.65(18) . . . . ?
C27 C28 C31 F5 -67.6(2) . . . . ?
C29 C28 C31 F5 112.53(19) . . . . ?
C37 C32 C33 C34 1.4(2) . . . . ?
B3 C32 C33 C34 177.37(14) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C32 C33 C34 C38 -178.03(14) . . . . ?
C33 C34 C35 C36 -1.1(2) . . . . ?
C38 C34 C35 C36 177.24(15) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C34 C35 C36 C39 -178.50(16) . . . . ?
C35 C36 C37 C32 1.4(3) . . . . ?
C39 C36 C37 C32 -179.81(16) . . . . ?
C33 C32 C37 C36 -2.2(2) . . . . ?
B3 C32 C37 C36 -178.34(15) . . . . ?
C35 C34 C38 F7 162.52(16) . . . . ?
C33 C34 C38 F7 -19.2(2) . . . . ?
C35 C34 C38 F8 -76.5(2) . . . . ?
C33 C34 C38 F8 101.80(18) . . . . ?
C35 C34 C38 F9 42.4(2) . . . . ?
C33 C34 C38 F9 -139.27(16) . . . . ?
C35 C36 C39 F10 -141.5(2) . . . . ?
C37 C36 C39 F10 39.8(3) . . . . ?
C35 C36 C39 F11 97.4(2) . . . . ?
C37 C36 C39 F11 -81.3(2) . . . . ?
C35 C36 C39 F12 -20.4(3) . . . . ?
C37 C36 C39 F12 160.79(18) . . . . ?
C45 C40 C41 C42 -1.5(2) . . . . ?
B3 C40 C41 C42 -177.28(15) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C40 C41 C42 C46 177.56(16) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C46 C42 C43 C44 -176.31(16) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C42 C43 C44 C47 176.60(16) . . . . ?
C43 C44 C45 C40 0.2(3) . . . . ?
C47 C44 C45 C40 -177.29(16) . . . . ?
C41 C40 C45 C44 1.0(2) . . . . ?
B3 C40 C45 C44 176.90(15) . . . . ?
C43 C42 C46 F15 -26.4(2) . . . . ?
C41 C42 C46 F15 156.90(16) . . . . ?
C43 C42 C46 F13 -148.20(16) . . . . ?
C41 C42 C46 F13 35.1(2) . . . . ?
C43 C42 C46 F14 93.5(2) . . . . ?
C41 C42 C46 F14 -83.2(2) . . . . ?
C45 C44 C47 F18 -164.59(16) . . . . ?
C43 C44 C47 F18 17.9(2) . . . . ?
C45 C44 C47 F16 74.7(2) . . . . ?
C43 C44 C47 F16 -102.8(2) . . . . ?
C45 C44 C47 F17 -44.3(2) . . . . ?
C43 C44 C47 F17 138.21(17) . . . . ?
C53 C48 C49 C50 2.1(2) . . . . ?
B3 C48 C49 C50 174.45(15) . . . . ?
C48 C49 C50 C51 -1.3(3) . . . . ?
C48 C49 C50 C54 178.05(17) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C54 C50 C51 C52 -179.82(17) . . . . ?
C50 C51 C52 C53 1.3(3) . . . . ?
C50 C51 C52 C55 -176.93(17) . . . . ?
C51 C52 C53 C48 -0.4(3) . . . . ?
C55 C52 C53 C48 177.87(16) . . . . ?
C49 C48 C53 C52 -1.3(2) . . . . ?
B3 C48 C53 C52 -173.74(15) . . . . ?
C51 C50 C54 F21 -5.5(3) . . . . ?
C49 C50 C54 F21 175.2(2) . . . . ?
C51 C50 C54 F19 -127.87(18) . . . . ?
C49 C50 C54 F19 52.8(2) . . . . ?
C51 C50 C54 F20 115.43(19) . . . . ?
C49 C50 C54 F20 -63.9(2) . . . . ?
C51 C52 C55 F22 -14.2(3) . . . . ?
C53 C52 C55 F22 167.56(17) . . . . ?
C51 C52 C55 F23 107.6(2) . . . . ?
C53 C52 C55 F23 -70.6(2) . . . . ?
C51 C52 C55 F24 -134.06(19) . . . . ?
C53 C52 C55 F24 47.7(2) . . . . ?
C29 C24 B3 C48 12.1(2) . . . . ?
C25 C24 B3 C48 -169.67(14) . . . . ?
C29 C24 B3 C40 129.70(16) . . . . ?
C25 C24 B3 C40 -52.10(19) . . . . ?
C29 C24 B3 C32 -109.80(17) . . . . ?
C25 C24 B3 C32 68.40(17) . . . . ?
C49 C48 B3 C24 44.9(2) . . . . ?
C53 C48 B3 C24 -143.24(15) . . . . ?
C49 C48 B3 C40 -76.18(17) . . . . ?
C53 C48 B3 C40 95.70(17) . . . . ?
C49 C48 B3 C32 163.30(14) . . . . ?
C53 C48 B3 C32 -24.8(2) . . . . ?
C41 C40 B3 C24 -15.4(2) . . . . ?
C45 C40 B3 C24 168.98(14) . . . . ?
C41 C40 B3 C48 107.83(16) . . . . ?
C45 C40 B3 C48 -67.77(18) . . . . ?
C41 C40 B3 C32 -131.89(16) . . . . ?
C45 C40 B3 C32 52.51(19) . . . . ?
C33 C32 B3 C24 -99.19(16) . . . . ?
C37 C32 B3 C24 76.65(17) . . . . ?
C33 C32 B3 C48 137.04(15) . . . . ?
C37 C32 B3 C48 -47.13(19) . . . . ?
C33 C32 B3 C40 20.8(2) . . . . ?
C37 C32 B3 C40 -163.42(14) . . . . ?
O2 B1 O1 C10 -5.7(2) . . . . ?
Rh1 B1 O1 C10 173.94(13) . . . . ?
C13 C10 O1 B1 140.40(17) . . . . ?
C12 C10 O1 B1 -101.87(18) . . . . ?
C11 C10 O1 B1 18.69(18) . . . . ?
O1 B1 O2 C11 -11.2(2) . . . . ?
Rh1 B1 O2 C11 169.16(14) . . . . ?
C15 C11 O2 B1 -97.99(19) . . . . ?
C14 C11 O2 B1 143.1(2) . . . . ?
C10 C11 O2 B1 21.9(2) . . . . ?
C17 C16 O3 B2 0.5(2) . . . . ?
C21 C16 O3 B2 -179.6(2) . . . . ?
O4 B2 O3 C16 -0.85(19) . . . . ?
Rh1 B2 O3 C16 177.65(13) . . . . ?
C16 C17 O4 B2 -0.63(19) . . . . ?
C18 C17 O4 B2 178.82(19) . . . . ?
O3 B2 O4 C17 0.92(18) . . . . ?
Rh1 B2 O4 C17 -177.48(13) . . . . ?

_refine_diff_density_max         1.729
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_wo53wo2
_database_code_depnum_ccdc_archive 'CCDC 2129860'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H43 B2 Cl O4 P3 Rh, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C23 H47 B2 Cl O4.50 P3 Rh'
_chemical_formula_weight         648.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.7954(11)
_cell_length_b                   13.2910(4)
_cell_length_c                   13.5036(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6245.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27982
_cell_measurement_theta_min      2.9960
_cell_measurement_theta_max      28.8810

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_type   numerical

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Slow evaporation of THF at room temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 19 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.8 deg in ω.
 Each frame was exposed for 30s. Nominal crystal to detector distance 43 mm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            183646
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8329
_reflns_number_gt                6243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 DSR was used to model a disordered THF molecule. Additionally restraints 
 (SADI, SIMU, RIGU, ISOR) were employed.

 All non-disordered H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip. The diethylether methyl goups were treated as
 ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+11.5265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8329
_refine_ls_number_parameters     339
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.43770(8) 0.8902(2) 0.5407(2) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.44994(8) 0.8126(2) 0.4611(2) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.43429(9) 0.9970(2) 0.5008(3) 0.0324(7) Uani 1 1 d . . . . .
H3A H 0.418524 0.996733 0.440626 0.049 Uiso 1 1 calc R U . . .
H3B H 0.459945 1.022998 0.485184 0.049 Uiso 1 1 calc R U . . .
H3C H 0.422201 1.040072 0.550788 0.049 Uiso 1 1 calc R U . . .
C4 C 0.46169(10) 0.8899(3) 0.6350(3) 0.0398(9) Uani 1 1 d . . . . .
H4A H 0.451552 0.940143 0.681240 0.060 Uiso 1 1 calc R U . . .
H4B H 0.488432 0.906205 0.618803 0.060 Uiso 1 1 calc R U . . .
H4C H 0.460546 0.823126 0.665658 0.060 Uiso 1 1 calc R U . . .
C5 C 0.47465(10) 0.8535(3) 0.3766(3) 0.0379(8) Uani 1 1 d . . . . .
H5A H 0.479871 0.799572 0.328993 0.057 Uiso 1 1 calc R U . . .
H5B H 0.498970 0.878924 0.403310 0.057 Uiso 1 1 calc R U . . .
H5C H 0.460941 0.908344 0.343274 0.057 Uiso 1 1 calc R U . . .
C6 C 0.46861(9) 0.7185(3) 0.5043(3) 0.0407(9) Uani 1 1 d . . . . .
H6A H 0.452778 0.692802 0.558733 0.061 Uiso 1 1 calc R U . . .
H6B H 0.494273 0.735208 0.529228 0.061 Uiso 1 1 calc R U . . .
H6C H 0.470760 0.666964 0.452660 0.061 Uiso 1 1 calc R U . . .
C7 C 0.39050(8) 0.46626(18) 0.48284(19) 0.0157(5) Uani 1 1 d . . . . .
C8 C 0.35302(7) 0.43193(18) 0.48031(18) 0.0142(5) Uani 1 1 d . . . . .
C9 C 0.34418(8) 0.33044(19) 0.48096(19) 0.0169(5) Uani 1 1 d . . . . .
H9 H 0.318404 0.306952 0.479340 0.020 Uiso 1 1 calc R U . . .
C10 C 0.37542(8) 0.26464(19) 0.4842(2) 0.0194(5) Uani 1 1 d . . . . .
H10 H 0.370774 0.194210 0.484726 0.023 Uiso 1 1 calc R U . . .
C11 C 0.41302(8) 0.2990(2) 0.4865(2) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.433485 0.251706 0.488483 0.027 Uiso 1 1 calc R U . . .
C12 C 0.42140(8) 0.4021(2) 0.4860(2) 0.0228(6) Uani 1 1 d . . . . .
H12 H 0.447081 0.426245 0.487841 0.027 Uiso 1 1 calc R U . . .
C13 C 0.36952(9) 0.6396(2) 0.2643(2) 0.0247(6) Uani 1 1 d . . . . .
H13A H 0.360166 0.572473 0.282036 0.037 Uiso 1 1 calc R U . . .
H13B H 0.395251 0.649652 0.292104 0.037 Uiso 1 1 calc R U . . .
H13C H 0.370652 0.645847 0.192039 0.037 Uiso 1 1 calc R U . . .
C14 C 0.35473(10) 0.8457(2) 0.2479(2) 0.0263(6) Uani 1 1 d . . . . .
H14A H 0.353668 0.833351 0.176347 0.039 Uiso 1 1 calc R U . . .
H14B H 0.381349 0.859012 0.267559 0.039 Uiso 1 1 calc R U . . .
H14C H 0.338699 0.903952 0.264259 0.039 Uiso 1 1 calc R U . . .
C15 C 0.29306(9) 0.7030(2) 0.2485(2) 0.0271(6) Uani 1 1 d . . . . .
H15A H 0.297903 0.703973 0.177038 0.041 Uiso 1 1 calc R U . . .
H15B H 0.273063 0.752211 0.264753 0.041 Uiso 1 1 calc R U . . .
H15C H 0.284531 0.635664 0.268347 0.041 Uiso 1 1 calc R U . . .
C16 C 0.33054(8) 1.02229(19) 0.4792(2) 0.0205(6) Uani 1 1 d . . . . .
H16A H 0.314070 1.082087 0.480340 0.031 Uiso 1 1 calc R U . . .
H16B H 0.345919 1.022184 0.418423 0.031 Uiso 1 1 calc R U . . .
H16C H 0.347662 1.023197 0.536845 0.031 Uiso 1 1 calc R U . . .
C17 C 0.26858(9) 0.9414(2) 0.5845(2) 0.0250(6) Uani 1 1 d . . . . .
H17A H 0.283708 0.958677 0.643261 0.038 Uiso 1 1 calc R U . . .
H17B H 0.252065 0.883606 0.599245 0.038 Uiso 1 1 calc R U . . .
H17C H 0.252614 0.999015 0.565483 0.038 Uiso 1 1 calc R U . . .
C18 C 0.26783(8) 0.9330(2) 0.3805(2) 0.0228(6) Uani 1 1 d . . . . .
H18A H 0.255903 0.999271 0.388637 0.034 Uiso 1 1 calc R U . . .
H18B H 0.247831 0.881065 0.379908 0.034 Uiso 1 1 calc R U . . .
H18C H 0.282048 0.931102 0.317893 0.034 Uiso 1 1 calc R U . . .
C19 C 0.32852(10) 0.8207(2) 0.7413(2) 0.0307(7) Uani 1 1 d . . . . .
H19A H 0.301136 0.837322 0.745806 0.046 Uiso 1 1 calc R U . . .
H19B H 0.342846 0.879687 0.718332 0.046 Uiso 1 1 calc R U . . .
H19C H 0.337994 0.800486 0.806717 0.046 Uiso 1 1 calc R U . . .
C20 C 0.38008(8) 0.6652(2) 0.7015(2) 0.0248(6) Uani 1 1 d . . . . .
H20A H 0.401000 0.713181 0.690324 0.037 Uiso 1 1 calc R U . . .
H20B H 0.385783 0.602066 0.666942 0.037 Uiso 1 1 calc R U . . .
H20C H 0.377551 0.652072 0.772643 0.037 Uiso 1 1 calc R U . . .
C21 C 0.30144(9) 0.6240(2) 0.6999(2) 0.0253(6) Uani 1 1 d . . . . .
H21A H 0.304457 0.616843 0.771712 0.038 Uiso 1 1 calc R U . . .
H21B H 0.306554 0.559299 0.667750 0.038 Uiso 1 1 calc R U . . .
H21C H 0.275140 0.645509 0.684865 0.038 Uiso 1 1 calc R U . . .
B1 B 0.38480(9) 0.7971(2) 0.4896(2) 0.0145(5) Uani 1 1 d . . . . .
B2 B 0.35171(9) 0.6006(2) 0.4811(2) 0.0137(5) Uani 1 1 d . . . . .
O1 O 0.39907(5) 0.85677(14) 0.56634(13) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.41313(5) 0.78194(15) 0.41946(14) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.39050(5) 0.56969(13) 0.48347(14) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.32846(5) 0.51290(13) 0.47821(13) 0.0145(4) Uani 1 1 d . . . . .
P1 P 0.33688(2) 0.73462(5) 0.31406(5) 0.01577(14) Uani 1 1 d . . . . .
P2 P 0.30078(2) 0.90974(5) 0.48307(5) 0.01274(13) Uani 1 1 d . . . . .
P3 P 0.33516(2) 0.71758(5) 0.65426(5) 0.01443(14) Uani 1 1 d . . . . .
Cl1 Cl 0.25954(2) 0.69128(5) 0.48279(5) 0.01997(13) Uani 1 1 d . . . . .
Rh1 Rh 0.33047(2) 0.74476(2) 0.48452(2) 0.01064(6) Uani 1 1 d . . . . .
O5 O 0.5249(2) 0.4819(6) 0.2958(6) 0.105(3) Uani 0.5 1 d DG U P A -1
C22 C 0.5208(3) 0.5828(5) 0.2901(8) 0.094(4) Uani 0.5 1 d DG U P A -1
H22A H 0.543198 0.613244 0.256102 0.113 Uiso 0.5 1 calc R U P A -1
H22B H 0.518711 0.612382 0.357132 0.113 Uiso 0.5 1 calc R U P A -1
C23 C 0.4861(3) 0.6005(5) 0.2344(7) 0.050(2) Uani 0.5 1 d DG U P A -1
H23A H 0.491362 0.603420 0.162390 0.060 Uiso 0.5 1 calc R U P A -1
H23B H 0.473389 0.663637 0.255343 0.060 Uiso 0.5 1 calc R U P A -1
C24 C 0.4634(2) 0.5134(7) 0.2599(8) 0.104(4) Uani 0.5 1 d DG U P A -1
H24A H 0.450081 0.522624 0.324050 0.125 Uiso 0.5 1 calc R U P A -1
H24B H 0.444163 0.498191 0.207917 0.125 Uiso 0.5 1 calc R U P A -1
C25 C 0.4923(3) 0.4359(4) 0.2659(7) 0.091(4) Uani 0.5 1 d DG U P A -1
H25A H 0.484530 0.383546 0.314066 0.109 Uiso 0.5 1 calc R U P A -1
H25B H 0.496039 0.403847 0.200440 0.109 Uiso 0.5 1 calc R U 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
C1 O1 1.457(3) . ?
C1 C4 1.523(4) . ?
C1 C3 1.523(4) . ?
C1 C2 1.550(4) . ?
C2 O2 1.457(3) . ?
C2 C6 1.526(4) . ?
C2 C5 1.528(4) . ?
C7 C12 1.373(4) . ?
C7 O3 1.375(3) . ?
C7 C8 1.382(4) . ?
C8 O4 1.374(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.396(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.401(4) . ?
C13 P1 1.826(3) . ?
C14 P1 1.834(3) . ?
C15 P1 1.812(3) . ?
C16 P2 1.820(3) . ?
C17 P2 1.818(3) . ?
C18 P2 1.824(3) . ?
C19 P3 1.820(3) . ?
C20 P3 1.826(3) . ?
C21 P3 1.817(3) . ?
B1 O2 1.382(3) . ?
B1 O1 1.396(3) . ?
B1 Rh1 2.015(3) . ?
B2 O3 1.411(3) . ?
B2 O4 1.419(3) . ?
B2 Rh1 2.054(3) . ?
P1 Rh1 2.3164(7) . ?
P2 Rh1 2.4241(6) . ?
P3 Rh1 2.3261(7) . ?
Cl1 Rh1 2.5686(7) . ?
O5 C22 1.351(4) . ?
O5 C25 1.351(4) . ?
C22 C23 1.441(4) . ?
C23 C24 1.445(4) . ?
C24 C25 1.441(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 107.8(2) . . ?
O1 C1 C3 107.2(2) . . ?
C4 C1 C3 110.0(3) . . ?
O1 C1 C2 102.4(2) . . ?
C4 C1 C2 115.3(3) . . ?
C3 C1 C2 113.3(2) . . ?
O2 C2 C6 107.0(2) . . ?
O2 C2 C5 107.8(2) . . ?
C6 C2 C5 109.7(3) . . ?
O2 C2 C1 102.2(2) . . ?
C6 C2 C1 113.4(3) . . ?
C5 C2 C1 115.8(2) . . ?
C12 C7 O3 128.4(2) . . ?
C12 C7 C8 122.3(2) . . ?
O3 C7 C8 109.3(2) . . ?
O4 C8 C7 109.2(2) . . ?
O4 C8 C9 128.7(2) . . ?
C7 C8 C9 122.1(2) . . ?
C8 C9 C10 116.0(2) . . ?
C11 C10 C9 122.0(2) . . ?
C10 C11 C12 121.2(3) . . ?
C7 C12 C11 116.4(3) . . ?
O2 B1 O1 109.7(2) . . ?
O2 B1 Rh1 126.5(2) . . ?
O1 B1 Rh1 123.7(2) . . ?
O3 B2 O4 107.9(2) . . ?
O3 B2 Rh1 127.95(18) . . ?
O4 B2 Rh1 124.17(19) . . ?
B1 O1 C1 109.0(2) . . ?
B1 O2 C2 108.8(2) . . ?
C7 O3 B2 106.9(2) . . ?
C8 O4 B2 106.74(19) . . ?
C15 P1 C13 100.55(14) . . ?
C15 P1 C14 103.50(15) . . ?
C13 P1 C14 99.58(14) . . ?
C15 P1 Rh1 114.69(11) . . ?
C13 P1 Rh1 117.76(10) . . ?
C14 P1 Rh1 118.05(10) . . ?
C17 P2 C16 100.47(14) . . ?
C17 P2 C18 98.34(14) . . ?
C16 P2 C18 101.35(13) . . ?
C17 P2 Rh1 117.77(9) . . ?
C16 P2 Rh1 120.08(9) . . ?
C18 P2 Rh1 115.29(9) . . ?
C21 P3 C19 102.36(15) . . ?
C21 P3 C20 99.96(14) . . ?
C19 P3 C20 99.79(15) . . ?
C21 P3 Rh1 113.29(10) . . ?
C19 P3 Rh1 120.71(10) . . ?
C20 P3 Rh1 117.61(9) . . ?
B1 Rh1 B2 89.16(11) . . ?
B1 Rh1 P1 87.92(8) . . ?
B2 Rh1 P1 83.62(8) . . ?
B1 Rh1 P3 87.38(8) . . ?
B2 Rh1 P3 81.48(8) . . ?
P1 Rh1 P3 164.44(3) . . ?
B1 Rh1 P2 95.04(8) . . ?
B2 Rh1 P2 175.51(8) . . ?
P1 Rh1 P2 94.91(2) . . ?
P3 Rh1 P2 100.27(2) . . ?
B1 Rh1 Cl1 175.63(8) . . ?
B2 Rh1 Cl1 95.00(8) . . ?
P1 Rh1 Cl1 93.87(2) . . ?
P3 Rh1 Cl1 91.91(2) . . ?
P2 Rh1 Cl1 80.83(2) . . ?
C22 O5 C25 110.1 . . ?
O5 C22 C23 106.3 . . ?
C22 C23 C24 101.8 . . ?
C25 C24 C23 101.8 . . ?
O5 C25 C24 106.3 . . ?

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
O1 C1 C2 O2 27.0(3) . . . . ?
C4 C1 C2 O2 143.8(2) . . . . ?
C3 C1 C2 O2 -88.2(3) . . . . ?
O1 C1 C2 C6 -87.8(3) . . . . ?
C4 C1 C2 C6 29.0(3) . . . . ?
C3 C1 C2 C6 157.0(3) . . . . ?
O1 C1 C2 C5 143.9(3) . . . . ?
C4 C1 C2 C5 -99.2(3) . . . . ?
C3 C1 C2 C5 28.8(4) . . . . ?
C12 C7 C8 O4 179.5(2) . . . . ?
O3 C7 C8 O4 0.6(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
O3 C7 C8 C9 -178.8(2) . . . . ?
O4 C8 C9 C10 -179.4(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
O3 C7 C12 C11 178.7(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
O2 B1 O1 C1 5.5(3) . . . . ?
Rh1 B1 O1 C1 -173.60(19) . . . . ?
C4 C1 O1 B1 -142.5(3) . . . . ?
C3 C1 O1 B1 99.1(3) . . . . ?
C2 C1 O1 B1 -20.4(3) . . . . ?
O1 B1 O2 C2 13.5(3) . . . . ?
Rh1 B1 O2 C2 -167.5(2) . . . . ?
C6 C2 O2 B1 94.2(3) . . . . ?
C5 C2 O2 B1 -147.8(2) . . . . ?
C1 C2 O2 B1 -25.2(3) . . . . ?
C12 C7 O3 B2 -178.9(3) . . . . ?
C8 C7 O3 B2 -0.1(3) . . . . ?
O4 B2 O3 C7 -0.5(3) . . . . ?
Rh1 B2 O3 C7 178.1(2) . . . . ?
C7 C8 O4 B2 -0.9(3) . . . . ?
C9 C8 O4 B2 178.5(3) . . . . ?
O3 B2 O4 C8 0.9(3) . . . . ?
Rh1 B2 O4 C8 -177.82(19) . . . . ?
C25 O5 C22 C23 -12.0 . . . . ?
O5 C22 C23 C24 30.6 . . . . ?
C22 C23 C24 C25 -36.4 . . . . ?
C22 O5 C25 C24 -12.0 . . . . ?
C23 C24 C25 O5 30.6 . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_wo102wo
_database_code_depnum_ccdc_archive 'CCDC 2129863'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H44 B2 O4 P4 Rh, C32 H12 B F24, C7 H8'
_chemical_formula_sum            'C63 H64 B3 F24 O4 P4 Rh'
_chemical_formula_weight         1600.36

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'
O O 0.0106 0.0060 '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'
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'

_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                   13.0318(3)
_cell_length_b                   13.3464(3)
_cell_length_c                   20.4288(5)
_cell_angle_alpha                79.347(2)
_cell_angle_beta                 86.005(2)
_cell_angle_gamma                83.375(2)
_cell_volume                     3464.32(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99020
_cell_measurement_theta_min      2.6210
_cell_measurement_theta_max      32.7040

_exptl_crystal_recrystallization_method 
;
 From a solution in toluene at -40°C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hampton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 39 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposed for 40 s. Nominal crystal to detector distance 32 mm.
;

_exptl_crystal_description       rhombohedron
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (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.

 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            270981
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17205
_reflns_number_gt                15308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 Some CF3 groups may be split. But refining these using a split atom model did
 not lead to a better description of the BArF-anion and was therefore abandoned.

 The largest residual electron density peak is located at the rhodium atom.
 The second largest at one of the CF3 groups indicating positional disorder.


 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip. The diethylether methyl goups were treated as
 ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+7.4790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17205
_refine_ls_number_parameters     905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6321(3) 0.4793(2) 0.39716(15) 0.0329(7) Uani 1 1 d . . . . .
C2 C 0.7347(3) 0.4868(2) 0.40236(16) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.7879(4) 0.4382(3) 0.45774(18) 0.0440(9) Uani 1 1 d . . . . .
H3 H 0.859373 0.443133 0.461108 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7300(4) 0.3814(3) 0.50827(18) 0.0513(11) Uani 1 1 d . . . . .
H4 H 0.763196 0.345766 0.547059 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6258(4) 0.3754(3) 0.50360(19) 0.0532(11) Uani 1 1 d . . . . .
H5 H 0.588934 0.336909 0.539556 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5734(4) 0.4244(3) 0.44754(18) 0.0461(9) Uani 1 1 d . . . . .
H6 H 0.501722 0.420512 0.443987 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8612(2) 0.8907(2) 0.24438(16) 0.0304(6) Uani 1 1 d . . . . .
C8 C 0.9315(2) 0.8100(3) 0.26729(17) 0.0328(7) Uani 1 1 d . . . . .
C9 C 1.0248(3) 0.8244(3) 0.2895(2) 0.0495(10) Uani 1 1 d . . . . .
H9 H 1.074342 0.768428 0.304776 0.059 Uiso 1 1 calc R U . . .
C10 C 1.0426(3) 0.9258(3) 0.2885(2) 0.0459(9) Uani 1 1 d . . . . .
H10 H 1.106086 0.939130 0.303646 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9719(3) 1.0062(3) 0.26636(19) 0.0421(8) Uani 1 1 d . . . . .
H11 H 0.987065 1.074034 0.266614 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8782(3) 0.9909(3) 0.2435(2) 0.0431(8) Uani 1 1 d . . . . .
H12 H 0.828412 1.046584 0.228042 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4877(2) 0.4849(2) 0.22102(17) 0.0323(6) Uani 1 1 d . . . . .
H13A H 0.435735 0.461382 0.196592 0.048 Uiso 1 1 calc R U . . .
H13B H 0.453136 0.520385 0.255709 0.048 Uiso 1 1 calc R U . . .
H13C H 0.533519 0.425749 0.241702 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5980(3) 0.4913(3) 0.10053(18) 0.0392(8) Uani 1 1 d . . . . .
H14A H 0.647366 0.433303 0.118513 0.059 Uiso 1 1 calc R U . . .
H14B H 0.629587 0.531577 0.060779 0.059 Uiso 1 1 calc R U . . .
H14C H 0.535664 0.465674 0.088572 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4637(3) 0.6622(3) 0.11949(17) 0.0359(7) Uani 1 1 d . . . . .
H15A H 0.413058 0.623825 0.104193 0.054 Uiso 1 1 calc R U . . .
H15B H 0.495642 0.704879 0.080996 0.054 Uiso 1 1 calc R U . . .
H15C H 0.428833 0.705916 0.149679 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7217(3) 0.7139(3) 0.01969(17) 0.0425(8) Uani 1 1 d . . . . .
H16A H 0.648925 0.705401 0.015232 0.064 Uiso 1 1 calc R U . . .
H16B H 0.763545 0.647788 0.020597 0.064 Uiso 1 1 calc R U . . .
H16C H 0.745435 0.763539 -0.018262 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8701(3) 0.7887(3) 0.08608(19) 0.0434(8) Uani 1 1 d . . . . .
H17A H 0.884127 0.821610 0.039831 0.065 Uiso 1 1 calc R U . . .
H17B H 0.915795 0.724713 0.096194 0.065 Uiso 1 1 calc R U . . .
H17C H 0.882588 0.834732 0.116202 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6694(3) 0.8891(3) 0.0744(2) 0.0481(9) Uani 1 1 d . . . . .
H18A H 0.697460 0.921393 0.030818 0.072 Uiso 1 1 calc R U . . .
H18B H 0.680220 0.930078 0.107982 0.072 Uiso 1 1 calc R U . . .
H18C H 0.595143 0.885122 0.071963 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8681(3) 0.4986(3) 0.11217(18) 0.0398(8) Uani 1 1 d . . . . .
H19A H 0.897431 0.559471 0.086952 0.060 Uiso 1 1 calc R U . . .
H19B H 0.809492 0.484418 0.089011 0.060 Uiso 1 1 calc R U . . .
H19C H 0.921085 0.439706 0.115831 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7889(3) 0.3942(2) 0.23399(18) 0.0347(7) Uani 1 1 d . . . . .
H20A H 0.843337 0.342047 0.223014 0.052 Uiso 1 1 calc R U . . .
H20B H 0.723445 0.383105 0.216954 0.052 Uiso 1 1 calc R U . . .
H20C H 0.781123 0.389345 0.282504 0.052 Uiso 1 1 calc R U . . .
C21 C 0.9481(2) 0.5188(3) 0.2314(2) 0.0387(8) Uani 1 1 d . . . . .
H21A H 0.937248 0.525932 0.278346 0.058 Uiso 1 1 calc R U . . .
H21B H 0.984712 0.575475 0.206915 0.058 Uiso 1 1 calc R U . . .
H21C H 0.989354 0.453528 0.228220 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4451(2) 0.7198(3) 0.28488(17) 0.0346(7) Uani 1 1 d . . . . .
H22A H 0.454193 0.653100 0.314566 0.052 Uiso 1 1 calc R U . . .
H22B H 0.409291 0.713080 0.245543 0.052 Uiso 1 1 calc R U . . .
H22C H 0.403982 0.769458 0.308544 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6083(3) 0.7871(3) 0.33872(17) 0.0388(8) Uani 1 1 d . . . . .
H23A H 0.670338 0.823567 0.332088 0.058 Uiso 1 1 calc R U . . .
H23B H 0.622657 0.721377 0.368795 0.058 Uiso 1 1 calc R U . . .
H23C H 0.551567 0.828618 0.358317 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5311(3) 0.8947(2) 0.21709(19) 0.0369(7) Uani 1 1 d . . . . .
H24A H 0.479703 0.927643 0.245845 0.055 Uiso 1 1 calc R U . . .
H24B H 0.500683 0.892519 0.174907 0.055 Uiso 1 1 calc R U . . .
H24C H 0.591253 0.933918 0.208167 0.055 Uiso 1 1 calc R U . . .
C25 C 0.38694(19) 0.19682(18) 0.21783(12) 0.0162(4) Uani 1 1 d . . . . .
C26 C 0.4508(2) 0.19287(19) 0.27115(13) 0.0191(5) Uani 1 1 d . . . . .
H26 H 0.419749 0.194750 0.314445 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5581(2) 0.1863(2) 0.26239(14) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.6066(2) 0.1848(2) 0.19997(15) 0.0245(5) Uani 1 1 d . . . . .
H28 H 0.679804 0.180737 0.193998 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5450(2) 0.1894(2) 0.14630(14) 0.0226(5) Uani 1 1 d . . . . .
C30 C 0.4380(2) 0.1953(2) 0.15527(13) 0.0198(5) Uani 1 1 d . . . . .
H30 H 0.397949 0.198494 0.117671 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6194(2) 0.1823(3) 0.32287(17) 0.0341(7) Uani 1 1 d . . . . .
C32 C 0.5932(2) 0.1892(3) 0.07754(16) 0.0339(7) Uani 1 1 d . . . . .
C33 C 0.20492(19) 0.15948(18) 0.17503(12) 0.0157(4) Uani 1 1 d . . . . .
C34 C 0.10864(19) 0.19767(19) 0.14944(13) 0.0186(5) Uani 1 1 d . . . . .
H34 H 0.077389 0.262156 0.158045 0.022 Uiso 1 1 calc R U . . .
C35 C 0.0571(2) 0.1444(2) 0.11179(13) 0.0218(5) Uani 1 1 d . . . . .
C36 C 0.0991(2) 0.0496(2) 0.09826(14) 0.0245(5) Uani 1 1 d . . . . .
H36 H 0.063590 0.013088 0.072736 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1946(2) 0.0099(2) 0.12323(14) 0.0248(5) Uani 1 1 d . . . . .
C38 C 0.2457(2) 0.06341(19) 0.16066(13) 0.0205(5) Uani 1 1 d . . . . .
H38 H 0.310825 0.033995 0.177216 0.025 Uiso 1 1 calc R U . . .
C39 C -0.0453(2) 0.1923(3) 0.08554(18) 0.0351(7) Uani 1 1 d . . . . .
C40 C 0.2435(3) -0.0929(2) 0.11078(18) 0.0383(8) Uani 1 1 d . . . . .
C41 C 0.23375(18) 0.33701(19) 0.21747(12) 0.0160(4) Uani 1 1 d . . . . .
C42 C 0.22046(19) 0.39891(19) 0.15471(12) 0.0175(5) Uani 1 1 d . . . . .
H42 H 0.221306 0.367126 0.116703 0.021 Uiso 1 1 calc R U . . .
C43 C 0.2061(2) 0.5052(2) 0.14619(13) 0.0196(5) Uani 1 1 d . . . . .
C44 C 0.2057(2) 0.5556(2) 0.20003(13) 0.0201(5) Uani 1 1 d . . . . .
H44 H 0.196169 0.628297 0.194237 0.024 Uiso 1 1 calc R U . . .
C45 C 0.21994(19) 0.4957(2) 0.26255(13) 0.0190(5) Uani 1 1 d . . . . .
C46 C 0.23338(19) 0.38907(19) 0.27115(12) 0.0176(5) Uani 1 1 d . . . . .
H46 H 0.242574 0.350482 0.314705 0.021 Uiso 1 1 calc R U . . .
C47 C 0.1888(3) 0.5651(2) 0.07758(14) 0.0276(6) Uani 1 1 d . . . . .
C48 C 0.2202(2) 0.5440(2) 0.32342(15) 0.0271(6) Uani 1 1 d . . . . .
C49 C 0.21850(19) 0.15568(19) 0.30042(12) 0.0170(5) Uani 1 1 d . . . . .
C50 C 0.1238(2) 0.1905(2) 0.32967(13) 0.0199(5) Uani 1 1 d . . . . .
H50 H 0.085960 0.250980 0.307665 0.024 Uiso 1 1 calc R U . . .
C51 C 0.0834(2) 0.1394(2) 0.38990(14) 0.0230(5) Uani 1 1 d . . . . .
C52 C 0.1352(2) 0.0501(2) 0.42347(14) 0.0251(5) Uani 1 1 d . . . . .
H52 H 0.107923 0.015464 0.464731 0.030 Uiso 1 1 calc R U . . .
C53 C 0.2282(2) 0.0130(2) 0.39474(13) 0.0225(5) Uani 1 1 d . . . . .
C54 C 0.2684(2) 0.0646(2) 0.33452(13) 0.0197(5) Uani 1 1 d . . . . .
H54 H 0.331921 0.036926 0.316020 0.024 Uiso 1 1 calc R U . . .
C55 C -0.0197(3) 0.1806(3) 0.41740(17) 0.0382(8) Uani 1 1 d . . . . .
C56 C 0.2856(3) -0.0859(2) 0.42644(16) 0.0330(7) Uani 1 1 d . . . . .
C57 C 0.1692(4) 0.2631(3) 0.5363(2) 0.0486(9) Uani 1 1 d . . . . .
C58 C 0.1784(4) 0.1603(3) 0.5655(2) 0.0521(10) Uani 1 1 d . . . . .
H58 H 0.123967 0.133932 0.594668 0.063 Uiso 1 1 calc R U . . .
C59 C 0.2639(4) 0.0963(4) 0.5532(3) 0.0651(14) Uani 1 1 d . . . . .
H59 H 0.267919 0.026173 0.573906 0.078 Uiso 1 1 calc R U . . .
C60 C 0.3432(5) 0.1303(5) 0.5120(3) 0.0754(17) Uani 1 1 d . . . . .
H60 H 0.402500 0.084630 0.504421 0.090 Uiso 1 1 calc R U . . .
C61 C 0.3377(5) 0.2335(6) 0.4805(3) 0.0853(19) Uani 1 1 d . . . . .
H61 H 0.392500 0.258392 0.451030 0.102 Uiso 1 1 calc R U . . .
C62 C 0.2489(5) 0.2995(4) 0.4934(2) 0.0655(13) Uani 1 1 d . . . . .
H62 H 0.243776 0.369563 0.472551 0.079 Uiso 1 1 calc R U . . .
C63 C 0.0752(4) 0.3326(4) 0.5520(3) 0.0628(12) Uani 1 1 d . . . . .
H63A H 0.015027 0.293368 0.560939 0.094 Uiso 1 1 calc R U . . .
H63B H 0.062659 0.388289 0.513929 0.094 Uiso 1 1 calc R U . . .
H63C H 0.086428 0.361390 0.591382 0.094 Uiso 1 1 calc R U . . .
B1 B 0.6893(3) 0.5735(2) 0.30232(17) 0.0257(6) Uani 1 1 d . . . . .
B2 B 0.7959(2) 0.7450(3) 0.23576(16) 0.0243(6) Uani 1 1 d . . . . .
B3 B 0.2610(2) 0.2126(2) 0.22751(13) 0.0149(5) Uani 1 1 d . . . . .
O1 O 0.60233(17) 0.53219(17) 0.33480(10) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.77232(18) 0.54689(17) 0.34465(11) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.77613(17) 0.85336(17) 0.22440(12) 0.0336(5) Uani 1 1 d . . . . .
O4 O 0.89223(17) 0.71899(17) 0.26322(13) 0.0356(5) Uani 1 1 d . . . . .
F1 F 0.5884(2) 0.1161(2) 0.37463(12) 0.0680(8) Uani 1 1 d . . . . .
F2 F 0.6068(2) 0.2724(2) 0.34440(13) 0.0578(6) Uani 1 1 d . . . . .
F3 F 0.71972(16) 0.1638(2) 0.31092(13) 0.0598(7) Uani 1 1 d . . . . .
F4 F 0.5838(4) 0.2814(2) 0.04012(13) 0.0979(14) Uani 1 1 d . . . . .
F5 F 0.6891(2) 0.1490(4) 0.07722(15) 0.1077(16) Uani 1 1 d . . . . .
F6 F 0.5450(2) 0.1345(2) 0.04261(12) 0.0582(7) Uani 1 1 d . . . . .
F7 F 0.2521(2) -0.16161(16) 0.16688(13) 0.0590(7) Uani 1 1 d . . . . .
F8 F 0.3432(2) -0.08922(18) 0.08657(14) 0.0599(7) Uani 1 1 d . . . . .
F9 F 0.1994(3) -0.1282(2) 0.06562(19) 0.0899(12) Uani 1 1 d . . . . .
F10 F -0.08739(18) 0.1345(2) 0.05044(15) 0.0656(8) Uani 1 1 d . . . . .
F11 F -0.03712(18) 0.28298(19) 0.04500(12) 0.0548(6) Uani 1 1 d . . . . .
F12 F -0.11426(14) 0.21346(17) 0.13463(11) 0.0422(5) Uani 1 1 d . . . . .
F13 F 0.11442(18) 0.53179(17) 0.04823(11) 0.0487(6) Uani 1 1 d . . . . .
F14 F 0.1660(3) 0.66355(16) 0.07582(12) 0.0792(11) Uani 1 1 d . . . . .
F15 F 0.2724(2) 0.5535(2) 0.03626(11) 0.0587(7) Uani 1 1 d . . . . .
F16 F 0.13583(17) 0.5292(2) 0.36353(11) 0.0497(6) Uani 1 1 d . . . . .
F17 F 0.22540(17) 0.64499(14) 0.30835(10) 0.0401(5) Uani 1 1 d . . . . .
F18 F 0.30135(16) 0.50493(16) 0.36036(9) 0.0377(4) Uani 1 1 d . . . . .
F19 F -0.0303(3) 0.2834(2) 0.4067(2) 0.1137(17) Uani 1 1 d . . . . .
F20 F -0.03218(15) 0.15612(18) 0.48275(10) 0.0421(5) Uani 1 1 d . . . . .
F21 F -0.09564(19) 0.1495(5) 0.39296(18) 0.132(2) Uani 1 1 d . . . . .
F22 F 0.38785(16) -0.08105(19) 0.42481(13) 0.0593(7) Uani 1 1 d . . . . .
F23 F 0.2738(2) -0.16187(16) 0.39338(11) 0.0577(7) Uani 1 1 d . . . . .
F24 F 0.25601(16) -0.11742(15) 0.48940(9) 0.0384(5) Uani 1 1 d . . . . .
P1 P 0.56351(6) 0.57235(6) 0.16355(4) 0.02526(15) Uani 1 1 d . . . . .
P2 P 0.73496(6) 0.76042(6) 0.09732(4) 0.02880(16) Uani 1 1 d . . . . .
P3 P 0.82393(6) 0.52152(6) 0.19573(4) 0.02672(16) Uani 1 1 d . . . . .
P4 P 0.57174(6) 0.76418(6) 0.25875(4) 0.02528(15) Uani 1 1 d . . . . .
Rh1 Rh 0.69496(2) 0.65625(2) 0.20620(2) 0.01938(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.366(5) . ?
C1 C6 1.386(5) . ?
C1 O1 1.394(4) . ?
C2 C3 1.384(5) . ?
C2 O2 1.390(4) . ?
C3 C4 1.394(6) . ?
C4 C5 1.380(7) . ?
C5 C6 1.391(6) . ?
C7 C8 1.365(5) . ?
C7 C12 1.378(5) . ?
C7 O3 1.382(4) . ?
C8 C9 1.372(5) . ?
C8 O4 1.390(4) . ?
C9 C10 1.395(5) . ?
C10 C11 1.362(6) . ?
C11 C12 1.387(5) . ?
C13 P1 1.821(3) . ?
C14 P1 1.831(3) . ?
C15 P1 1.829(3) . ?
C16 P2 1.833(4) . ?
C17 P2 1.833(4) . ?
C18 P2 1.822(4) . ?
C19 P3 1.832(3) . ?
C20 P3 1.829(3) . ?
C21 P3 1.814(3) . ?
C22 P4 1.829(3) . ?
C23 P4 1.821(3) . ?
C24 P4 1.828(3) . ?
C25 C30 1.401(4) . ?
C25 C26 1.406(3) . ?
C25 B3 1.633(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.386(4) . ?
C27 C31 1.507(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.390(4) . ?
C29 C32 1.498(4) . ?
C31 F3 1.317(4) . ?
C31 F1 1.319(4) . ?
C31 F2 1.344(4) . ?
C32 F5 1.302(4) . ?
C32 F4 1.320(4) . ?
C32 F6 1.341(4) . ?
C33 C34 1.397(3) . ?
C33 C38 1.405(3) . ?
C33 B3 1.642(4) . ?
C34 C35 1.390(4) . ?
C35 C36 1.387(4) . ?
C35 C39 1.501(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.386(4) . ?
C37 C40 1.502(4) . ?
C39 F10 1.329(4) . ?
C39 F11 1.345(4) . ?
C39 F12 1.347(4) . ?
C40 F9 1.305(4) . ?
C40 F7 1.332(4) . ?
C40 F8 1.360(5) . ?
C41 C42 1.401(3) . ?
C41 C46 1.402(3) . ?
C41 B3 1.635(4) . ?
C42 C43 1.390(3) . ?
C43 C44 1.390(4) . ?
C43 C47 1.497(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.393(4) . ?
C45 C48 1.504(4) . ?
C47 F14 1.308(3) . ?
C47 F13 1.333(4) . ?
C47 F15 1.343(4) . ?
C48 F17 1.334(3) . ?
C48 F16 1.336(4) . ?
C48 F18 1.341(4) . ?
C49 C54 1.397(3) . ?
C49 C50 1.401(4) . ?
C49 B3 1.633(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.386(4) . ?
C51 C55 1.504(4) . ?
C52 C53 1.389(4) . ?
C53 C54 1.394(4) . ?
C53 C56 1.499(4) . ?
C55 F21 1.280(5) . ?
C55 F20 1.318(4) . ?
C55 F19 1.341(5) . ?
C56 F24 1.322(3) . ?
C56 F22 1.339(4) . ?
C56 F23 1.346(4) . ?
C57 C62 1.383(7) . ?
C57 C58 1.386(6) . ?
C57 C63 1.503(7) . ?
C58 C59 1.363(7) . ?
C59 C60 1.352(9) . ?
C60 C61 1.404(9) . ?
C61 C62 1.412(9) . ?
B1 O1 1.390(4) . ?
B1 O2 1.405(4) . ?
B1 Rh1 2.068(3) . ?
B2 O4 1.391(4) . ?
B2 O3 1.418(4) . ?
B2 Rh1 2.057(3) . ?
P1 Rh1 2.4411(7) . ?
P2 Rh1 2.4524(8) . ?
P3 Rh1 2.3449(8) . ?
P4 Rh1 2.3672(8) . ?

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
C2 C1 C6 122.4(3) . . ?
C2 C1 O1 108.7(3) . . ?
C6 C1 O1 128.9(3) . . ?
C1 C2 C3 122.2(3) . . ?
C1 C2 O2 109.3(3) . . ?
C3 C2 O2 128.4(3) . . ?
C2 C3 C4 115.9(4) . . ?
C5 C4 C3 121.9(4) . . ?
C4 C5 C6 121.6(4) . . ?
C1 C6 C5 116.0(4) . . ?
C8 C7 C12 122.4(3) . . ?
C8 C7 O3 108.9(3) . . ?
C12 C7 O3 128.8(3) . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 O4 109.2(3) . . ?
C9 C8 O4 129.1(3) . . ?
C8 C9 C10 116.2(4) . . ?
C11 C10 C9 122.1(3) . . ?
C10 C11 C12 121.3(3) . . ?
C7 C12 C11 116.4(4) . . ?
C30 C25 C26 115.9(2) . . ?
C30 C25 B3 122.3(2) . . ?
C26 C25 B3 121.6(2) . . ?
C27 C26 C25 122.0(2) . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 C31 121.3(3) . . ?
C26 C27 C31 117.7(3) . . ?
C27 C28 C29 118.1(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 C32 118.8(3) . . ?
C28 C29 C32 120.5(3) . . ?
C29 C30 C25 122.3(2) . . ?
F3 C31 F1 110.0(3) . . ?
F3 C31 F2 105.2(3) . . ?
F1 C31 F2 104.1(3) . . ?
F3 C31 C27 112.8(3) . . ?
F1 C31 C27 112.6(3) . . ?
F2 C31 C27 111.5(3) . . ?
F5 C32 F4 111.0(4) . . ?
F5 C32 F6 104.7(3) . . ?
F4 C32 F6 102.2(3) . . ?
F5 C32 C29 113.3(3) . . ?
F4 C32 C29 112.1(3) . . ?
F6 C32 C29 112.7(3) . . ?
C34 C33 C38 115.6(2) . . ?
C34 C33 B3 123.4(2) . . ?
C38 C33 B3 120.4(2) . . ?
C35 C34 C33 122.2(2) . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 C39 120.5(2) . . ?
C34 C35 C39 118.3(2) . . ?
C35 C36 C37 117.8(2) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 C40 118.9(3) . . ?
C36 C37 C40 120.3(3) . . ?
C37 C38 C33 122.5(2) . . ?
F10 C39 F11 106.2(3) . . ?
F10 C39 F12 108.1(3) . . ?
F11 C39 F12 104.9(3) . . ?
F10 C39 C35 113.0(3) . . ?
F11 C39 C35 111.9(3) . . ?
F12 C39 C35 112.2(3) . . ?
F9 C40 F7 111.3(3) . . ?
F9 C40 F8 103.6(3) . . ?
F7 C40 F8 103.0(3) . . ?
F9 C40 C37 114.0(3) . . ?
F7 C40 C37 112.2(3) . . ?
F8 C40 C37 112.0(3) . . ?
C42 C41 C46 115.8(2) . . ?
C42 C41 B3 122.7(2) . . ?
C46 C41 B3 121.1(2) . . ?
C43 C42 C41 122.2(2) . . ?
C42 C43 C44 121.2(2) . . ?
C42 C43 C47 118.5(2) . . ?
C44 C43 C47 120.3(2) . . ?
C45 C44 C43 117.5(2) . . ?
C44 C45 C46 121.3(2) . . ?
C44 C45 C48 120.9(2) . . ?
C46 C45 C48 117.8(2) . . ?
C45 C46 C41 122.0(2) . . ?
F14 C47 F13 107.8(3) . . ?
F14 C47 F15 107.1(3) . . ?
F13 C47 F15 103.6(3) . . ?
F14 C47 C43 113.8(3) . . ?
F13 C47 C43 112.3(2) . . ?
F15 C47 C43 111.6(3) . . ?
F17 C48 F16 107.0(3) . . ?
F17 C48 F18 106.4(2) . . ?
F16 C48 F18 106.3(3) . . ?
F17 C48 C45 112.6(2) . . ?
F16 C48 C45 112.3(2) . . ?
F18 C48 C45 111.7(2) . . ?
C54 C49 C50 115.7(2) . . ?
C54 C49 B3 122.6(2) . . ?
C50 C49 B3 121.4(2) . . ?
C51 C50 C49 122.2(2) . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 C55 119.9(3) . . ?
C50 C51 C55 119.0(3) . . ?
C51 C52 C53 117.8(2) . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 C56 120.7(2) . . ?
C54 C53 C56 118.3(2) . . ?
C53 C54 C49 122.3(2) . . ?
F21 C55 F20 106.7(3) . . ?
F21 C55 F19 109.1(4) . . ?
F20 C55 F19 103.0(3) . . ?
F21 C55 C51 112.5(3) . . ?
F20 C55 C51 113.8(3) . . ?
F19 C55 C51 111.2(3) . . ?
F24 C56 F22 106.9(3) . . ?
F24 C56 F23 106.8(3) . . ?
F22 C56 F23 105.1(3) . . ?
F24 C56 C53 114.0(3) . . ?
F22 C56 C53 112.5(3) . . ?
F23 C56 C53 111.0(3) . . ?
C62 C57 C58 118.4(5) . . ?
C62 C57 C63 121.4(4) . . ?
C58 C57 C63 120.2(5) . . ?
C59 C58 C57 121.3(5) . . ?
C60 C59 C58 121.4(5) . . ?
C59 C60 C61 119.8(5) . . ?
C60 C61 C62 118.5(6) . . ?
C57 C62 C61 120.6(5) . . ?
O1 B1 O2 108.8(3) . . ?
O1 B1 Rh1 125.0(2) . . ?
O2 B1 Rh1 126.2(2) . . ?
O4 B2 O3 107.7(2) . . ?
O4 B2 Rh1 131.2(2) . . ?
O3 B2 Rh1 120.8(2) . . ?
C25 B3 C49 112.6(2) . . ?
C25 B3 C41 103.90(19) . . ?
C49 B3 C41 111.7(2) . . ?
C25 B3 C33 111.9(2) . . ?
C49 B3 C33 103.41(19) . . ?
C41 B3 C33 113.57(19) . . ?
B1 O1 C1 106.9(2) . . ?
C2 O2 B1 106.3(3) . . ?
C7 O3 B2 107.0(2) . . ?
C8 O4 B2 107.2(2) . . ?
C13 P1 C15 102.54(16) . . ?
C13 P1 C14 97.97(16) . . ?
C15 P1 C14 98.86(17) . . ?
C13 P1 Rh1 119.66(11) . . ?
C15 P1 Rh1 113.52(11) . . ?
C14 P1 Rh1 120.74(12) . . ?
C18 P2 C16 98.58(19) . . ?
C18 P2 C17 100.1(2) . . ?
C16 P2 C17 100.02(18) . . ?
C18 P2 Rh1 120.09(13) . . ?
C16 P2 Rh1 121.16(13) . . ?
C17 P2 Rh1 113.08(13) . . ?
C21 P3 C20 100.28(17) . . ?
C21 P3 C19 99.59(17) . . ?
C20 P3 C19 100.27(17) . . ?
C21 P3 Rh1 119.68(11) . . ?
C20 P3 Rh1 114.69(11) . . ?
C19 P3 Rh1 118.89(13) . . ?
C23 P4 C24 101.15(17) . . ?
C23 P4 C22 98.71(17) . . ?
C24 P4 C22 99.73(16) . . ?
C23 P4 Rh1 114.68(11) . . ?
C24 P4 Rh1 120.70(12) . . ?
C22 P4 Rh1 118.22(11) . . ?
B2 Rh1 B1 88.82(13) . . ?
B2 Rh1 P3 93.40(9) . . ?
B1 Rh1 P3 79.73(9) . . ?
B2 Rh1 P4 82.14(9) . . ?
B1 Rh1 P4 79.32(9) . . ?
P3 Rh1 P4 158.66(3) . . ?
B2 Rh1 P1 172.38(9) . . ?
B1 Rh1 P1 96.59(9) . . ?
P3 Rh1 P1 92.84(3) . . ?
P4 Rh1 P1 93.57(3) . . ?
B2 Rh1 P2 81.36(9) . . ?
B1 Rh1 P2 168.95(10) . . ?
P3 Rh1 P2 95.70(3) . . ?
P4 Rh1 P2 104.18(3) . . ?
P1 Rh1 P2 93.68(3) . . ?

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
C6 C1 C2 C3 1.5(5) . . . . ?
O1 C1 C2 C3 -177.1(3) . . . . ?
C6 C1 C2 O2 -179.6(3) . . . . ?
O1 C1 C2 O2 1.8(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
O2 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
O1 C1 C6 C5 177.1(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
O3 C7 C8 C9 178.9(4) . . . . ?
C12 C7 C8 O4 178.9(3) . . . . ?
O3 C7 C8 O4 -0.7(4) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
O4 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
O3 C7 C12 C11 -179.6(3) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C30 C25 C26 C27 -1.0(4) . . . . ?
B3 C25 C26 C27 -175.6(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C25 C26 C27 C31 -179.9(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C31 C27 C28 C29 -179.5(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C28 C29 C32 179.3(3) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C32 C29 C30 C25 -179.4(3) . . . . ?
C26 C25 C30 C29 0.6(4) . . . . ?
B3 C25 C30 C29 175.2(2) . . . . ?
C28 C27 C31 F3 -8.5(4) . . . . ?
C26 C27 C31 F3 172.3(3) . . . . ?
C28 C27 C31 F1 -133.8(3) . . . . ?
C26 C27 C31 F1 47.0(4) . . . . ?
C28 C27 C31 F2 109.6(3) . . . . ?
C26 C27 C31 F2 -69.5(4) . . . . ?
C30 C29 C32 F5 -157.6(3) . . . . ?
C28 C29 C32 F5 23.1(5) . . . . ?
C30 C29 C32 F4 75.8(4) . . . . ?
C28 C29 C32 F4 -103.5(4) . . . . ?
C30 C29 C32 F6 -38.8(4) . . . . ?
C28 C29 C32 F6 141.8(3) . . . . ?
C38 C33 C34 C35 -0.5(4) . . . . ?
B3 C33 C34 C35 -171.8(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C33 C34 C35 C39 -179.1(3) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C39 C35 C36 C37 179.2(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C35 C36 C37 C40 179.4(3) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C40 C37 C38 C33 -179.5(3) . . . . ?
C34 C33 C38 C37 0.4(4) . . . . ?
B3 C33 C38 C37 172.0(2) . . . . ?
C36 C35 C39 F10 0.5(5) . . . . ?
C34 C35 C39 F10 -179.9(3) . . . . ?
C36 C35 C39 F11 -119.4(3) . . . . ?
C34 C35 C39 F11 60.2(4) . . . . ?
C36 C35 C39 F12 123.0(3) . . . . ?
C34 C35 C39 F12 -57.4(4) . . . . ?
C38 C37 C40 F9 -168.2(3) . . . . ?
C36 C37 C40 F9 12.6(5) . . . . ?
C38 C37 C40 F7 64.2(4) . . . . ?
C36 C37 C40 F7 -115.0(3) . . . . ?
C38 C37 C40 F8 -51.1(4) . . . . ?
C36 C37 C40 F8 129.7(3) . . . . ?
C46 C41 C42 C43 -1.0(4) . . . . ?
B3 C41 C42 C43 -174.4(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C41 C42 C43 C47 -177.9(2) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C47 C43 C44 C45 178.6(2) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C43 C44 C45 C48 -179.8(2) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C48 C45 C46 C41 179.7(2) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
B3 C41 C46 C45 173.9(2) . . . . ?
C42 C43 C47 F14 173.6(3) . . . . ?
C44 C43 C47 F14 -5.3(4) . . . . ?
C42 C43 C47 F13 50.8(4) . . . . ?
C44 C43 C47 F13 -128.1(3) . . . . ?
C42 C43 C47 F15 -65.1(3) . . . . ?
C44 C43 C47 F15 116.0(3) . . . . ?
C44 C45 C48 F17 -11.9(4) . . . . ?
C46 C45 C48 F17 168.8(2) . . . . ?
C44 C45 C48 F16 109.1(3) . . . . ?
C46 C45 C48 F16 -70.3(3) . . . . ?
C44 C45 C48 F18 -131.5(3) . . . . ?
C46 C45 C48 F18 49.1(3) . . . . ?
C54 C49 C50 C51 1.9(4) . . . . ?
B3 C49 C50 C51 176.1(2) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C49 C50 C51 C55 -178.8(3) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
C55 C51 C52 C53 177.5(3) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C51 C52 C53 C56 -176.9(3) . . . . ?
C52 C53 C54 C49 0.5(4) . . . . ?
C56 C53 C54 C49 178.0(3) . . . . ?
C50 C49 C54 C53 -1.7(4) . . . . ?
B3 C49 C54 C53 -175.9(2) . . . . ?
C52 C51 C55 F21 -93.5(4) . . . . ?
C50 C51 C55 F21 84.5(4) . . . . ?
C52 C51 C55 F20 28.0(5) . . . . ?
C50 C51 C55 F20 -153.9(3) . . . . ?
C52 C51 C55 F19 143.7(4) . . . . ?
C50 C51 C55 F19 -38.3(5) . . . . ?
C52 C53 C56 F24 -16.9(4) . . . . ?
C54 C53 C56 F24 165.5(3) . . . . ?
C52 C53 C56 F22 -138.8(3) . . . . ?
C54 C53 C56 F22 43.7(4) . . . . ?
C52 C53 C56 F23 103.8(3) . . . . ?
C54 C53 C56 F23 -73.8(4) . . . . ?
C62 C57 C58 C59 0.7(6) . . . . ?
C63 C57 C58 C59 -178.6(4) . . . . ?
C57 C58 C59 C60 0.0(7) . . . . ?
C58 C59 C60 C61 -0.7(7) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C58 C57 C62 C61 -0.7(6) . . . . ?
C63 C57 C62 C61 178.6(4) . . . . ?
C60 C61 C62 C57 0.0(7) . . . . ?
C30 C25 B3 C49 150.3(2) . . . . ?
C26 C25 B3 C49 -35.4(3) . . . . ?
C30 C25 B3 C41 -88.6(3) . . . . ?
C26 C25 B3 C41 85.7(3) . . . . ?
C30 C25 B3 C33 34.3(3) . . . . ?
C26 C25 B3 C33 -151.4(2) . . . . ?
C54 C49 B3 C25 -32.2(3) . . . . ?
C50 C49 B3 C25 153.9(2) . . . . ?
C54 C49 B3 C41 -148.7(2) . . . . ?
C50 C49 B3 C41 37.4(3) . . . . ?
C54 C49 B3 C33 88.8(3) . . . . ?
C50 C49 B3 C33 -85.1(3) . . . . ?
C42 C41 B3 C25 86.1(3) . . . . ?
C46 C41 B3 C25 -86.9(3) . . . . ?
C42 C41 B3 C49 -152.2(2) . . . . ?
C46 C41 B3 C49 34.8(3) . . . . ?
C42 C41 B3 C33 -35.7(3) . . . . ?
C46 C41 B3 C33 151.3(2) . . . . ?
C34 C33 B3 C25 -148.6(2) . . . . ?
C38 C33 B3 C25 40.5(3) . . . . ?
C34 C33 B3 C49 89.9(3) . . . . ?
C38 C33 B3 C49 -81.0(3) . . . . ?
C34 C33 B3 C41 -31.3(3) . . . . ?
C38 C33 B3 C41 157.8(2) . . . . ?
O2 B1 O1 C1 -0.4(3) . . . . ?
Rh1 B1 O1 C1 177.7(2) . . . . ?
C2 C1 O1 B1 -0.8(3) . . . . ?
C6 C1 O1 B1 -179.3(3) . . . . ?
C1 C2 O2 B1 -2.0(3) . . . . ?
C3 C2 O2 B1 176.8(3) . . . . ?
O1 B1 O2 C2 1.4(3) . . . . ?
Rh1 B1 O2 C2 -176.6(2) . . . . ?
C8 C7 O3 B2 0.0(4) . . . . ?
C12 C7 O3 B2 -179.6(4) . . . . ?
O4 B2 O3 C7 0.8(3) . . . . ?
Rh1 B2 O3 C7 -175.0(2) . . . . ?
C7 C8 O4 B2 1.2(4) . . . . ?
C9 C8 O4 B2 -178.4(4) . . . . ?
O3 B2 O4 C8 -1.2(3) . . . . ?
Rh1 B2 O4 C8 173.9(2) . . . . ?

_refine_diff_density_max         2.016
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_wo51wo
_database_code_depnum_ccdc_archive 'CCDC 2129862'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2022-02-02 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H45 B2 Cl O4 P2 Rh, 3.5(C H2 Cl2), 0.6(C5 H12)'
_chemical_formula_sum            'C54.5 H59.2 B2 Cl8 O4 P2 Rh'
_chemical_formula_weight         1248.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2915(2)
_cell_length_b                   21.8994(4)
_cell_length_c                   23.4243(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.632(2)
_cell_angle_gamma                90
_cell_volume                     5764.33(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    70441
_cell_measurement_theta_min      2.531
_cell_measurement_theta_max      32.418

_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.697
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.411
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92476
_exptl_absorpt_correction_T_max  1.00000
_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.
 
 Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
;


_exptl_crystal_recrystallization_method 
;
 From solution in CH2Cl2 layered with n-pentane at -40 deg C.
;



_exptl_special_details           
;
 The crystal was handled below -40 deg throughout the mounting process
 using an X-temp 2 apparatus. The crystal was mounted on top of a glass fibre
 perfluorether oil and placed in a cold nitrogen gas stream on the
 diffractometer at -171 deg C.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 23 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 15s. Nominal crystal to detector distance 43 mm.
;




_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            356145
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         32.983
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20669
_reflns_number_gt                17783
_reflns_threshold_expression     'I > 2σ(I)'


_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.
;



_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;




_refine_special_details          
;
 Disordered CH2Cl2 moieties were refined applying split atom models,
 applying geometrical restraints on the C-C and C-Cl distances
 (DFIX). Certain atom pairs were refined with a common ADP (EADP).

 An initial refinement of residual electron density suggested the presence
 of disordered CH2Cl2/C5H12 in an approximate 1:1.2 ratio.

 No appropriate model could be established for this disordered CH2Cl2/
 n-pentane molecules; the data were processed using the BYPASS algorithm
 as implemented in OLEX2.
 (A.L.Spek, Acta Cryst. 1990, A46, 194-201).


 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Fully occupied methyl groups were treated as rigid bodies and allowed to 
 rotate about the E-CH3 bond but not tip.



 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;



_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 368.1 98.3 '[CH2Cl2], 1.2[C5 H12]'
2 0.500 0.500 0.000 368.1 98.3 '[CH2Cl2], 1.2[C5 H12]'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+6.1677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20669
_refine_ls_number_parameters     655
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.73372(15) 0.67130(9) 0.27655(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.8111(2) 0.65349(16) 0.23834(13) 0.0634(9) Uani 1 1 d . . . . .
H2 H 0.784180 0.637620 0.201597 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9318(2) 0.65997(15) 0.25646(15) 0.0625(8) Uani 1 1 d . . . . .
H3 H 0.988780 0.647666 0.231500 0.075 Uiso 1 1 calc R U . . .
C4 C 0.97047(17) 0.68339(10) 0.30878(12) 0.0413(5) Uani 1 1 d . . . . .
H4 H 1.053520 0.687627 0.319183 0.050 Uiso 1 1 calc R U . . .
C5 C 0.89094(15) 0.70126(10) 0.34740(10) 0.0324(4) Uani 1 1 d . . . . .
H5 H 0.917338 0.717692 0.383985 0.039 Uiso 1 1 calc R U . . .
C6 C 0.77165(14) 0.69380(7) 0.32965(8) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.33649(16) 0.60559(8) 0.19004(7) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.32140(16) 0.67295(8) 0.16934(7) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.4522(2) 0.57690(12) 0.17450(10) 0.0426(5) Uani 1 1 d . . . . .
H9A H 0.519555 0.602345 0.189488 0.064 Uiso 1 1 calc R U . . .
H9B H 0.450545 0.573926 0.132691 0.064 Uiso 1 1 calc R U . . .
H9C H 0.460712 0.535984 0.191357 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2329(2) 0.56398(10) 0.17125(9) 0.0409(5) Uani 1 1 d . . . . .
H10A H 0.252111 0.522158 0.183855 0.061 Uiso 1 1 calc R U . . .
H10B H 0.217669 0.564922 0.129347 0.061 Uiso 1 1 calc R U . . .
H10C H 0.161908 0.577919 0.188389 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3870(3) 0.69043(12) 0.11851(9) 0.0474(6) Uani 1 1 d . . . . .
H11A H 0.371113 0.733376 0.108791 0.071 Uiso 1 1 calc R U . . .
H11B H 0.359779 0.664677 0.085608 0.071 Uiso 1 1 calc R U . . .
H11C H 0.472676 0.684588 0.128203 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1911(2) 0.69265(11) 0.15773(10) 0.0419(5) Uani 1 1 d . . . . .
H12A H 0.147726 0.681016 0.190304 0.063 Uiso 1 1 calc R U . . .
H12B H 0.155139 0.672516 0.122892 0.063 Uiso 1 1 calc R U . . .
H12C H 0.187097 0.737040 0.152575 0.063 Uiso 1 1 calc R U . . .
C13 C 0.28700(14) 0.83754(7) 0.27870(7) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.18124(14) 0.80466(7) 0.27260(7) 0.0195(3) Uani 1 1 d . . . . .
H14 H 0.178916 0.764354 0.287440 0.023 Uiso 1 1 calc R U . . .
C15 C 0.07886(16) 0.83051(8) 0.24488(8) 0.0255(3) Uani 1 1 d . . . . .
H15 H 0.006965 0.807721 0.240359 0.031 Uiso 1 1 calc R U . . .
C16 C 0.08176(17) 0.88967(9) 0.22382(8) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.011421 0.907539 0.205428 0.034 Uiso 1 1 calc R U . . .
C17 C 0.18682(17) 0.92276(8) 0.22950(7) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.188452 0.963221 0.214976 0.031 Uiso 1 1 calc R U . . .
C18 C 0.28940(16) 0.89686(8) 0.25635(7) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.361682 0.919357 0.259635 0.028 Uiso 1 1 calc R U . . .
C19 C 0.53812(14) 0.82425(7) 0.27162(8) 0.0222(3) Uani 1 1 d . . . . .
C20 C 0.51656(18) 0.82263(8) 0.21200(9) 0.0293(4) Uani 1 1 d . . . . .
H20 H 0.438346 0.815183 0.194560 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6093(2) 0.83190(10) 0.17794(10) 0.0380(5) Uani 1 1 d . . . . .
H21 H 0.594299 0.830564 0.137339 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7240(2) 0.84311(10) 0.20319(12) 0.0428(6) Uani 1 1 d . . . . .
C23 C 0.74473(18) 0.84583(11) 0.26177(11) 0.0427(6) Uani 1 1 d . . . . .
H23 H 0.822712 0.854295 0.278981 0.051 Uiso 1 1 calc R U . . .
C24 C 0.65305(16) 0.83635(9) 0.29638(10) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.668812 0.838139 0.336939 0.039 Uiso 1 1 calc R U . . .
C25 C 0.44976(15) 0.84698(7) 0.38178(7) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.3804(2) 0.89663(10) 0.39521(10) 0.0396(5) Uani 1 1 d . . . . .
H26 H 0.316372 0.909852 0.368750 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4047(3) 0.92683(13) 0.44720(13) 0.0644(9) Uani 1 1 d . . . . .
H27 H 0.357099 0.960650 0.456111 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4978(3) 0.90796(13) 0.48619(13) 0.0613(8) Uani 1 1 d . . . . .
H28 H 0.514393 0.929016 0.521528 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5663(2) 0.85860(10) 0.47358(10) 0.0398(5) Uani 1 1 d . . . . .
H29 H 0.630233 0.845638 0.500213 0.048 Uiso 1 1 calc R U . . .
C30 C 0.54198(16) 0.82788(8) 0.42211(8) 0.0262(3) Uani 1 1 d . . . . .
H30 H 0.588525 0.793371 0.414055 0.031 Uiso 1 1 calc R U . . .
C31 C 0.31561(13) 0.55347(7) 0.38716(6) 0.0157(2) Uani 1 1 d . . . . .
C32 C 0.33128(15) 0.49540(7) 0.41147(7) 0.0204(3) Uani 1 1 d . . . . .
H32 H 0.406852 0.483746 0.429590 0.025 Uiso 1 1 calc R U . . .
C33 C 0.23652(16) 0.45465(8) 0.40919(8) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.247164 0.415327 0.426046 0.031 Uiso 1 1 calc R U . . .
C34 C 0.12648(16) 0.47144(9) 0.38231(9) 0.0284(4) Uani 1 1 d . . . . .
H34 H 0.061724 0.443609 0.380967 0.034 Uiso 1 1 calc R U . . .
C35 C 0.11052(15) 0.52849(9) 0.35743(9) 0.0279(4) Uani 1 1 d . . . . .
H35 H 0.035227 0.539542 0.338590 0.034 Uiso 1 1 calc R U . . .
C36 C 0.20485(14) 0.56981(7) 0.35998(7) 0.0209(3) Uani 1 1 d . . . . .
H36 H 0.193584 0.609117 0.343169 0.025 Uiso 1 1 calc R U . . .
C37 C 0.56630(13) 0.56298(6) 0.37788(6) 0.0158(2) Uani 1 1 d . . . . .
C38 C 0.66699(16) 0.55756(8) 0.41707(8) 0.0265(3) Uani 1 1 d . . . . .
H38 H 0.667752 0.575453 0.454054 0.032 Uiso 1 1 calc R U . . .
C39 C 0.76640(16) 0.52599(9) 0.40211(10) 0.0333(4) Uani 1 1 d . . . . .
H39 H 0.835030 0.522859 0.428855 0.040 Uiso 1 1 calc R U . . .
C40 C 0.76616(15) 0.49936(8) 0.34911(10) 0.0295(4) Uani 1 1 d . . . . .
H40 H 0.834253 0.477728 0.339333 0.035 Uiso 1 1 calc R U . . .
C41 C 0.66616(16) 0.50404(8) 0.30971(8) 0.0278(3) Uani 1 1 d . . . . .
H41 H 0.665738 0.485474 0.273034 0.033 Uiso 1 1 calc R U . . .
C42 C 0.56715(14) 0.53582(8) 0.32396(7) 0.0217(3) Uani 1 1 d . . . . .
H42 H 0.499192 0.539164 0.296824 0.026 Uiso 1 1 calc R U . . .
C43 C 0.46528(14) 0.62771(7) 0.46749(6) 0.0175(3) Uani 1 1 d . . . . .
C44 C 0.55207(16) 0.67156(8) 0.48279(7) 0.0222(3) Uani 1 1 d . . . . .
H44 H 0.594888 0.689421 0.454095 0.027 Uiso 1 1 calc R U . . .
C45 C 0.57649(18) 0.68935(8) 0.53956(8) 0.0284(4) Uani 1 1 d . . . . .
H45 H 0.635844 0.719253 0.549613 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5144(2) 0.66356(9) 0.58149(8) 0.0337(4) Uani 1 1 d . . . . .
H46 H 0.531442 0.675610 0.620392 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4278(2) 0.62030(10) 0.56692(8) 0.0339(4) Uani 1 1 d . . . . .
H47 H 0.385266 0.602685 0.595861 0.041 Uiso 1 1 calc R U . . .
C48 C 0.40230(17) 0.60229(8) 0.50978(7) 0.0249(3) Uani 1 1 d . . . . .
H48 H 0.342132 0.572767 0.499859 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0276(3) 0.85013(16) 0.4059(2) 0.0854(13) Uani 1 1 d . . . . .
H50A H 0.092260 0.845509 0.437365 0.102 Uiso 1 1 calc R U . . .
H50B H 0.036384 0.817102 0.377815 0.102 Uiso 1 1 calc R U . . .
B1 B 0.57328(15) 0.69168(7) 0.32098(7) 0.0164(3) Uani 1 1 d . . . . .
B2 B 0.37696(14) 0.67070(8) 0.26642(7) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.61130(11) 0.66987(7) 0.26997(6) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.67443(10) 0.70673(6) 0.35873(5) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.34740(11) 0.61126(5) 0.25244(5) 0.0212(2) Uani 1 1 d . . . . .
O4 O 0.36893(11) 0.70789(5) 0.21907(5) 0.0202(2) Uani 1 1 d . . . . .
P1 P 0.41908(3) 0.80304(2) 0.31574(2) 0.01593(7) Uani 1 1 d . . . . .
P2 P 0.43639(3) 0.60841(2) 0.39167(2) 0.01308(6) Uani 1 1 d . . . . .
Cl1 Cl 0.24546(3) 0.72640(2) 0.40255(2) 0.01937(7) Uani 1 1 d . . . . .
Cl4 Cl -0.11009(7) 0.84175(4) 0.43419(4) 0.0685(2) Uani 1 1 d . . . . .
Cl5 Cl 0.04297(7) 0.91991(3) 0.37275(3) 0.05589(17) Uani 1 1 d . . . . .
Rh1 Rh 0.41078(2) 0.70251(2) 0.34620(2) 0.01207(3) Uani 1 1 d . . . . .
C49 C 0.9803(2) 0.35790(11) 0.52574(10) 0.0414(5) Uani 0.610(18) 1 d D . P A 1
H49A H 0.926992 0.323789 0.534010 0.050 Uiso 1 1 calc R U . A 1
H49B H 1.004585 0.379274 0.562253 0.050 Uiso 1 1 calc R U . A 1
Cl2 Cl 1.1076(3) 0.32862(19) 0.49699(15) 0.0375(5) Uani 0.610(18) 1 d D . P A 1
Cl3 Cl 0.9049(5) 0.4078(4) 0.4784(2) 0.0880(15) Uani 0.610(18) 1 d D . P A 1
C49A C 0.9803(2) 0.35790(11) 0.52574(10) 0.0414(5) Uani 0.390(18) 1 d D . P A 2
Cl2A Cl 1.0913(8) 0.3220(4) 0.4917(4) 0.0628(17) Uani 0.390(18) 1 d D . P A 2
Cl3A Cl 0.9244(6) 0.4228(2) 0.4892(3) 0.0695(14) Uani 0.390(18) 1 d D . P A 2
C51 C 0.3042(7) 0.7759(5) 0.5373(4) 0.047(3) Uani 0.575(13) 1 d D . P B 3
H51A H 0.333426 0.801731 0.506961 0.057 Uiso 0.575(13) 1 calc R U P B 3
H51B H 0.321870 0.732665 0.529115 0.057 Uiso 0.575(13) 1 calc R U P B 3
Cl6 Cl 0.1520(4) 0.7862(3) 0.5398(2) 0.0883(12) Uani 0.575(13) 1 d D . P B 3
Cl7 Cl 0.3725(5) 0.7973(3) 0.6054(2) 0.0695(15) Uani 0.575(13) 1 d D . P B 3
C51A C 0.3074(7) 0.7927(7) 0.5340(4) 0.042(3) Uani 0.425(13) 1 d D . P B 4
H51C H 0.307037 0.822912 0.502525 0.050 Uiso 0.425(13) 1 calc R U P B 4
H51D H 0.340787 0.754311 0.519983 0.050 Uiso 0.425(13) 1 calc R U P B 4
Cl6A Cl 0.1590(5) 0.7786(2) 0.5465(2) 0.0551(10) Uani 0.425(13) 1 d D . P B 4
Cl7A Cl 0.4054(3) 0.8195(3) 0.59192(11) 0.0494(9) Uani 0.425(13) 1 d D . P B 4


_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
C1 C6 1.367(3) . ?
C1 C2 1.368(3) . ?
C1 O1 1.376(2) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 O2 1.377(2) . ?
C7 O3 1.4601(19) . ?
C7 C10 1.513(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.557(2) . ?
C8 O4 1.452(2) . ?
C8 C11 1.512(3) . ?
C8 C12 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.390(2) . ?
C13 C18 1.402(2) . ?
C13 P1 1.8148(16) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.394(3) . ?
C19 C20 1.394(3) . ?
C19 P1 1.8340(16) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.399(2) . ?
C25 P1 1.8257(17) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(2) . ?
C31 C32 1.397(2) . ?
C31 P2 1.8140(15) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.394(2) . ?
C37 C42 1.397(2) . ?
C37 P2 1.8273(15) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.391(2) . ?
C43 C44 1.394(2) . ?
C43 P2 1.8236(15) . ?
C44 C45 1.387(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 Cl5 1.731(3) . ?
C50 Cl4 1.758(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
B1 O1 1.393(2) . ?
B1 O2 1.413(2) . ?
B1 Rh1 1.9961(17) . ?
B2 O4 1.3718(19) . ?
B2 O3 1.375(2) . ?
B2 Rh1 1.9958(17) . ?
P1 Rh1 2.3191(4) . ?
P2 Rh1 2.3247(4) . ?
Cl1 Rh1 2.4464(4) . ?
C49 Cl3 1.721(3) . ?
C49 Cl2 1.767(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A Cl2A 1.738(6) . ?
C49A Cl3A 1.746(5) . ?
C51 Cl6 1.740(7) . ?
C51 Cl7 1.766(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A Cl6A 1.756(8) . ?
C51A Cl7A 1.765(8) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?

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
C6 C1 C2 122.35(19) . . ?
C6 C1 O1 109.38(15) . . ?
C2 C1 O1 128.3(2) . . ?
C1 C2 C3 116.1(2) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 H2 122.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.39(19) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C1 C6 O2 109.30(14) . . ?
C1 C6 C5 121.76(17) . . ?
O2 C6 C5 128.94(18) . . ?
O3 C7 C10 109.22(15) . . ?
O3 C7 C9 106.48(14) . . ?
C10 C7 C9 109.76(17) . . ?
O3 C7 C8 103.12(12) . . ?
C10 C7 C8 114.96(16) . . ?
C9 C7 C8 112.71(17) . . ?
O4 C8 C11 109.10(15) . . ?
O4 C8 C12 105.47(15) . . ?
C11 C8 C12 108.98(18) . . ?
O4 C8 C7 103.23(12) . . ?
C11 C8 C7 115.99(17) . . ?
C12 C8 C7 113.33(16) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.31(15) . . ?
C14 C13 P1 119.41(11) . . ?
C18 C13 P1 121.28(13) . . ?
C15 C14 C13 120.27(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.92(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.27(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.98(16) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.23(16) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 119.05(16) . . ?
C24 C19 P1 121.16(14) . . ?
C20 C19 P1 119.50(14) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.55(18) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 118.56(17) . . ?
C26 C25 P1 122.56(14) . . ?
C30 C25 P1 118.77(13) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.90(18) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 119.47(14) . . ?
C36 C31 P2 119.50(11) . . ?
C32 C31 P2 121.03(12) . . ?
C33 C32 C31 120.15(15) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.95(16) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.33(16) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.05(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.04(15) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 118.78(15) . . ?
C38 C37 P2 123.15(12) . . ?
C42 C37 P2 117.93(11) . . ?
C39 C38 C37 120.13(17) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.61(17) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.93(16) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.94(17) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.60(15) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 119.23(15) . . ?
C48 C43 P2 123.07(13) . . ?
C44 C43 P2 117.66(12) . . ?
C45 C44 C43 120.58(16) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.97(18) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.09(17) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.30(18) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.82(17) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
Cl5 C50 Cl4 113.14(17) . . ?
Cl5 C50 H50A 109.0 . . ?
Cl4 C50 H50A 109.0 . . ?
Cl5 C50 H50B 109.0 . . ?
Cl4 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
O1 B1 O2 108.58(13) . . ?
O1 B1 Rh1 131.61(12) . . ?
O2 B1 Rh1 119.81(12) . . ?
O4 B2 O3 111.97(13) . . ?
O4 B2 Rh1 122.76(12) . . ?
O3 B2 Rh1 124.96(11) . . ?
C1 O1 B1 106.67(14) . . ?
C6 O2 B1 106.08(13) . . ?
B2 O3 C7 108.28(12) . . ?
B2 O4 C8 109.01(12) . . ?
C13 P1 C25 105.33(8) . . ?
C13 P1 C19 103.80(7) . . ?
C25 P1 C19 104.80(8) . . ?
C13 P1 Rh1 119.08(5) . . ?
C25 P1 Rh1 104.46(5) . . ?
C19 P1 Rh1 117.89(5) . . ?
C31 P2 C43 105.79(7) . . ?
C31 P2 C37 103.92(7) . . ?
C43 P2 C37 103.20(7) . . ?
C31 P2 Rh1 120.15(5) . . ?
C43 P2 Rh1 104.07(5) . . ?
C37 P2 Rh1 117.87(5) . . ?
B2 Rh1 B1 77.20(7) . . ?
B2 Rh1 P1 93.05(5) . . ?
B1 Rh1 P1 87.46(5) . . ?
B2 Rh1 P2 97.09(5) . . ?
B1 Rh1 P2 87.34(5) . . ?
P1 Rh1 P2 167.299(15) . . ?
B2 Rh1 Cl1 119.60(5) . . ?
B1 Rh1 Cl1 163.20(5) . . ?
P1 Rh1 Cl1 91.086(13) . . ?
P2 Rh1 Cl1 90.545(13) . . ?
Cl3 C49 Cl2 110.78(19) . . ?
Cl3 C49 H49A 109.5 . . ?
Cl2 C49 H49A 109.5 . . ?
Cl3 C49 H49B 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl2A C49A Cl3A 112.7(3) . . ?
Cl6 C51 Cl7 106.3(5) . . ?
Cl6 C51 H51A 110.5 . . ?
Cl7 C51 H51A 110.5 . . ?
Cl6 C51 H51B 110.5 . . ?
Cl7 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
Cl6A C51A Cl7A 117.8(6) . . ?
Cl6A C51A H51C 107.9 . . ?
Cl7A C51A H51C 107.9 . . ?
Cl6A C51A H51D 107.9 . . ?
Cl7A C51A H51D 107.9 . . ?
H51C C51A H51D 107.2 . . ?

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
C6 C1 C2 C3 -0.4(5) . . . . ?
O1 C1 C2 C3 -180.0(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 O2 -178.9(2) . . . . ?
O1 C1 C6 O2 0.7(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
O1 C1 C6 C5 -178.83(16) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 O2 179.24(17) . . . . ?
O3 C7 C8 O4 20.44(16) . . . . ?
C10 C7 C8 O4 139.21(16) . . . . ?
C9 C7 C8 O4 -93.99(16) . . . . ?
O3 C7 C8 C11 139.69(17) . . . . ?
C10 C7 C8 C11 -101.5(2) . . . . ?
C9 C7 C8 C11 25.3(2) . . . . ?
O3 C7 C8 C12 -93.14(17) . . . . ?
C10 C7 C8 C12 25.6(2) . . . . ?
C9 C7 C8 C12 152.44(16) . . . . ?
C18 C13 C14 C15 -0.3(2) . . . . ?
P1 C13 C14 C15 179.35(13) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
P1 C13 C18 C17 -178.41(13) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
P1 C19 C20 C21 -172.79(15) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P1 C19 C24 C23 173.01(16) . . . . ?
C30 C25 C26 C27 1.2(4) . . . . ?
P1 C25 C26 C27 177.2(2) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C25 1.3(4) . . . . ?
C26 C25 C30 C29 -1.9(3) . . . . ?
P1 C25 C30 C29 -178.03(16) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
P2 C31 C32 C33 177.89(13) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
P2 C31 C36 C35 -178.47(14) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
P2 C37 C38 C39 -175.15(15) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C38 C37 C42 C41 0.0(2) . . . . ?
P2 C37 C42 C41 175.94(14) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
P2 C43 C44 C45 178.51(14) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
P2 C43 C48 C47 -178.64(15) . . . . ?
C46 C47 C48 C43 0.5(3) . . . . ?
C6 C1 O1 B1 -0.6(2) . . . . ?
C2 C1 O1 B1 179.0(3) . . . . ?
O2 B1 O1 C1 0.28(19) . . . . ?
Rh1 B1 O1 C1 -178.81(14) . . . . ?
C1 C6 O2 B1 -0.48(18) . . . . ?
C5 C6 O2 B1 178.99(17) . . . . ?
O1 B1 O2 C6 0.12(17) . . . . ?
Rh1 B1 O2 C6 179.34(11) . . . . ?
O4 B2 O3 C7 9.49(18) . . . . ?
Rh1 B2 O3 C7 -176.76(12) . . . . ?
C10 C7 O3 B2 -141.16(16) . . . . ?
C9 C7 O3 B2 100.39(17) . . . . ?
C8 C7 O3 B2 -18.46(17) . . . . ?
O3 B2 O4 C8 4.82(18) . . . . ?
Rh1 B2 O4 C8 -169.09(11) . . . . ?
C11 C8 O4 B2 -139.74(17) . . . . ?
C12 C8 O4 B2 103.33(17) . . . . ?
C7 C8 O4 B2 -15.83(17) . . . . ?
C14 C13 P1 C25 -112.38(13) . . . . ?
C18 C13 P1 C25 67.29(15) . . . . ?
C14 C13 P1 C19 137.74(13) . . . . ?
C18 C13 P1 C19 -42.59(15) . . . . ?
C14 C13 P1 Rh1 4.28(15) . . . . ?
C18 C13 P1 Rh1 -176.04(11) . . . . ?
C26 C25 P1 C13 -1.19(19) . . . . ?
C30 C25 P1 C13 174.82(14) . . . . ?
C26 C25 P1 C19 107.97(18) . . . . ?
C30 C25 P1 C19 -76.02(15) . . . . ?
C26 C25 P1 Rh1 -127.44(17) . . . . ?
C30 C25 P1 Rh1 48.57(15) . . . . ?
C24 C19 P1 C13 145.42(15) . . . . ?
C20 C19 P1 C13 -40.75(15) . . . . ?
C24 C19 P1 C25 35.14(16) . . . . ?
C20 C19 P1 C25 -151.03(14) . . . . ?
C24 C19 P1 Rh1 -80.45(16) . . . . ?
C20 C19 P1 Rh1 93.37(14) . . . . ?
C36 C31 P2 C43 112.34(13) . . . . ?
C32 C31 P2 C43 -66.44(14) . . . . ?
C36 C31 P2 C37 -139.33(13) . . . . ?
C32 C31 P2 C37 41.90(14) . . . . ?
C36 C31 P2 Rh1 -4.82(15) . . . . ?
C32 C31 P2 Rh1 176.40(11) . . . . ?
C48 C43 P2 C31 0.36(16) . . . . ?
C44 C43 P2 C31 -177.43(13) . . . . ?
C48 C43 P2 C37 -108.50(15) . . . . ?
C44 C43 P2 C37 73.71(14) . . . . ?
C48 C43 P2 Rh1 127.87(14) . . . . ?
C44 C43 P2 Rh1 -49.92(13) . . . . ?
C38 C37 P2 C31 -120.31(14) . . . . ?
C42 C37 P2 C31 63.99(13) . . . . ?
C38 C37 P2 C43 -10.06(15) . . . . ?
C42 C37 P2 C43 174.23(12) . . . . ?
C38 C37 P2 Rh1 103.93(14) . . . . ?
C42 C37 P2 Rh1 -71.78(13) . . . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_wo87wo1
_database_code_depnum_ccdc_archive 'CCDC 2129870'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C55 H58 B3 F24 N O4 P3 Rh, 0.53(C4 H8 O), 0.47(C5 H12)'
_chemical_formula_sum            'C59.47 H67.89 B3 F24 N O4.53 P3 Rh'
_chemical_formula_weight         1553.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.9665(3)
_cell_length_b                   13.58260(10)
_cell_length_c                   26.3739(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.321(2)
_cell_angle_gamma                90
_cell_volume                     6947.97(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    293045
_cell_measurement_theta_min      1.5900
_cell_measurement_theta_max      34.2630

_exptl_crystal_recrystallization_method 
;
 From a solution in THF layered with n-pentane at -40°C.
;
_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hamton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 25 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω. Each frame was exposured 
 for 15 s. Nominal crystal to detector distance 32 mm.
;

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             3156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_min  0.82461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            656079
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         34.230
_diffrn_reflns_theta_full        33.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27493
_reflns_number_gt                22605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 Some larger fluorine elipsoids were restrainted (ISOR, EADP).

 A THF and a pentane moiety were refined at the same position using split
 atom model (SOF 0.53(1)). The not too well defined pentane molecule was
 restrainted (DFIX, EADP).

 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 For disordered methyl groups the hydrogen atoms were placed in ideslised 
 positions and allowed to ride on the pvot atom, all other metyl groups were 
 were treated as rigid bodies and allowed to rotate about the E-CH3 bond 
 but not tip.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+3.5659P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27493
_refine_ls_number_parameters     993
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.29883(7) 0.49182(11) 0.52538(6) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.36498(8) 0.44152(13) 0.52430(6) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.29362(9) 0.49407(15) 0.58133(7) 0.0373(4) Uani 1 1 d . . . . .
H3A H 0.250775 0.527053 0.578364 0.056 Uiso 1 1 calc R U . . .
H3B H 0.333079 0.530040 0.607219 0.056 Uiso 1 1 calc R U . . .
H3C H 0.293639 0.426563 0.594452 0.056 Uiso 1 1 calc R U . . .
C4 C 0.28605(11) 0.59319(13) 0.49952(8) 0.0433(4) Uani 1 1 d . . . . .
H4A H 0.289870 0.590324 0.463649 0.065 Uiso 1 1 calc R U . . .
H4B H 0.320299 0.639415 0.523254 0.065 Uiso 1 1 calc R U . . .
H4C H 0.239703 0.615408 0.494913 0.065 Uiso 1 1 calc R U . . .
C5 C 0.39632(9) 0.36569(16) 0.57009(7) 0.0420(4) Uani 1 1 d . . . . .
H5A H 0.416392 0.399678 0.605412 0.063 Uiso 1 1 calc R U . . .
H5B H 0.432359 0.328452 0.563345 0.063 Uiso 1 1 calc R U . . .
H5C H 0.360257 0.320442 0.570786 0.063 Uiso 1 1 calc R U . . .
C6 C 0.42095(11) 0.51058(18) 0.52263(9) 0.0505(5) Uani 1 1 d . . . . .
H6A H 0.459997 0.472015 0.521699 0.076 Uiso 1 1 calc R U . . .
H6B H 0.436348 0.552447 0.555345 0.076 Uiso 1 1 calc R U . . .
H6C H 0.402701 0.551905 0.489783 0.076 Uiso 1 1 calc R U . . .
C7 C 0.25380(8) 0.11619(12) 0.54487(6) 0.0295(3) Uani 1 1 d . . . . .
C8 C 0.22176(8) 0.04425(11) 0.50737(6) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.21256(10) -0.05060(13) 0.52277(8) 0.0395(4) Uani 1 1 d . . . . .
H9 H 0.190531 -0.100285 0.496623 0.047 Uiso 1 1 calc R U . . .
C10 C 0.23764(10) -0.06858(16) 0.57901(9) 0.0473(5) Uani 1 1 d . . . . .
H10 H 0.233038 -0.132671 0.591642 0.057 Uiso 1 1 calc R U . . .
C11 C 0.26901(10) 0.00420(18) 0.61687(8) 0.0490(5) Uani 1 1 d . . . . .
H11 H 0.284784 -0.011025 0.654824 0.059 Uiso 1 1 calc R U . . .
C12 C 0.27824(9) 0.10001(17) 0.60090(7) 0.0410(4) Uani 1 1 d . . . . .
H12 H 0.299778 0.150343 0.626753 0.049 Uiso 1 1 calc R U . . .
C13 C 0.36538(8) 0.14738(13) 0.46093(6) 0.0312(3) Uani 1 1 d . . . . .
H13A H 0.407246 0.123022 0.456978 0.047 Uiso 1 1 calc R U . . .
H13B H 0.340386 0.092038 0.468567 0.047 Uiso 1 1 calc R U . . .
H13C H 0.377960 0.194595 0.491256 0.047 Uiso 1 1 calc R U . . .
C14 C 0.29570(9) 0.10749(12) 0.34853(7) 0.0323(3) Uani 1 1 d . . . . .
H14A H 0.340008 0.079352 0.351459 0.048 Uiso 1 1 calc R U . . .
H14B H 0.271378 0.132843 0.311354 0.048 Uiso 1 1 calc R U . . .
H14C H 0.267690 0.056427 0.356347 0.048 Uiso 1 1 calc R U . . .
C15 C 0.37411(8) 0.28401(13) 0.38431(7) 0.0326(3) Uani 1 1 d . . . . .
H15A H 0.389980 0.336229 0.411935 0.049 Uiso 1 1 calc R U . . .
H15B H 0.353021 0.313549 0.347797 0.049 Uiso 1 1 calc R U . . .
H15C H 0.413428 0.243248 0.385976 0.049 Uiso 1 1 calc R U . . .
C16 C 0.21823(11) 0.34757(16) 0.26880(7) 0.0420(4) Uani 1 1 d . . . . .
H16A H 0.211351 0.400517 0.241992 0.063 Uiso 1 1 calc R U . . .
H16B H 0.189866 0.290722 0.250834 0.063 Uiso 1 1 calc R U . . .
H16C H 0.266924 0.328332 0.283864 0.063 Uiso 1 1 calc R U . . .
C17 C 0.23670(12) 0.50848(13) 0.34234(8) 0.0438(4) Uani 1 1 d . . . . .
H17A H 0.227584 0.547592 0.309093 0.066 Uiso 1 1 calc R U . . .
H17B H 0.286454 0.497727 0.360751 0.066 Uiso 1 1 calc R U . . .
H17C H 0.219578 0.543763 0.367036 0.066 Uiso 1 1 calc R U . . .
C18 C 0.10556(10) 0.42802(19) 0.28248(8) 0.0488(5) Uani 1 1 d . . . . .
H18A H 0.084263 0.458112 0.305974 0.073 Uiso 1 1 calc R U . . .
H18B H 0.078743 0.370215 0.264103 0.073 Uiso 1 1 calc R U . . .
H18C H 0.106438 0.475858 0.254942 0.073 Uiso 1 1 calc R U . . .
C19 C 0.09422(9) 0.45965(13) 0.41550(8) 0.0374(4) Uani 1 1 d . . . . .
H19A H 0.089547 0.487977 0.380091 0.056 Uiso 1 1 calc R U . . .
H19B H 0.131715 0.492870 0.444918 0.056 Uiso 1 1 calc R U . . .
H19C H 0.050994 0.468491 0.421152 0.056 Uiso 1 1 calc R U . . .
C20 C 0.03191(8) 0.27942(14) 0.36852(7) 0.0343(3) Uani 1 1 d . . . . .
H20A H -0.005874 0.304356 0.378179 0.051 Uiso 1 1 calc R U . . .
H20B H 0.032992 0.207375 0.370668 0.051 Uiso 1 1 calc R U . . .
H20C H 0.024754 0.299938 0.331129 0.051 Uiso 1 1 calc R U . . .
C21 C 0.11043(9) 0.29280(16) 0.48165(7) 0.0371(4) Uani 1 1 d . . . . .
H21A H 0.151656 0.317192 0.511517 0.056 Uiso 1 1 calc R U . . .
H21B H 0.108748 0.220842 0.483596 0.056 Uiso 1 1 calc R U . . .
H21C H 0.069213 0.320915 0.485094 0.056 Uiso 1 1 calc R U . . .
C22 C 0.15070(7) 0.16991(10) 0.34306(5) 0.0220(2) Uani 1 1 d . . . . .
C23 C 0.09079(10) 0.01702(12) 0.28731(8) 0.0405(4) Uani 1 1 d . . . . .
H23A H 0.126809 -0.027048 0.285383 0.061 Uiso 1 1 calc R U . . .
H23B H 0.059230 0.034094 0.250130 0.061 Uiso 1 1 calc R U . . .
H23C H 0.065104 -0.016072 0.306637 0.061 Uiso 1 1 calc R U . . .
C24 C 0.21054(6) 0.78676(8) 0.26584(5) 0.01609(19) Uani 1 1 d . . . . .
C25 C 0.26360(6) 0.80763(10) 0.31662(5) 0.0193(2) Uani 1 1 d . . . . .
H25 H 0.307515 0.826633 0.317287 0.023 Uiso 1 1 calc R U . . .
C26 C 0.25392(7) 0.80137(10) 0.36599(5) 0.0198(2) Uani 1 1 d . . . . .
C27 C 0.19030(7) 0.77554(9) 0.36693(5) 0.0206(2) Uani 1 1 d . . . . .
H27 H 0.183692 0.770638 0.400539 0.025 Uiso 1 1 calc R U . . .
C28 C 0.13666(6) 0.75710(9) 0.31721(5) 0.0180(2) Uani 1 1 d . . . . .
C29 C 0.14642(6) 0.76256(9) 0.26774(5) 0.0166(2) Uani 1 1 d . . . . .
H29 H 0.108579 0.749511 0.234452 0.020 Uiso 1 1 calc R U . . .
C30 C 0.31438(8) 0.82021(11) 0.41853(5) 0.0261(3) Uani 1 1 d . . . . .
C31 C 0.06726(7) 0.73094(10) 0.31710(6) 0.0229(2) Uani 1 1 d . . . . .
C32 C 0.16569(6) 0.74697(9) 0.15558(5) 0.01545(19) Uani 1 1 d . . . . .
C33 C 0.13902(6) 0.65278(9) 0.15794(5) 0.0181(2) Uani 1 1 d . . . . .
H33 H 0.153237 0.620063 0.192306 0.022 Uiso 1 1 calc R U . . .
C34 C 0.09254(7) 0.60576(9) 0.11177(5) 0.0204(2) Uani 1 1 d . . . . .
C35 C 0.07084(7) 0.64970(10) 0.06033(5) 0.0209(2) Uani 1 1 d . . . . .
H35 H 0.038897 0.617893 0.028845 0.025 Uiso 1 1 calc R U . . .
C36 C 0.09751(6) 0.74150(10) 0.05671(5) 0.0191(2) Uani 1 1 d . . . . .
C37 C 0.14376(6) 0.78899(9) 0.10308(5) 0.0178(2) Uani 1 1 d . . . . .
H37 H 0.160967 0.851920 0.098944 0.021 Uiso 1 1 calc R U . . .
C38 C 0.06436(9) 0.50695(11) 0.11757(6) 0.0321(3) Uani 1 1 d . . . . .
C39 C 0.07833(8) 0.79086(11) 0.00204(6) 0.0272(3) Uani 1 1 d . . . . .
C40 C 0.23073(6) 0.91687(9) 0.20095(5) 0.01522(19) Uani 1 1 d . . . . .
C41 C 0.17096(6) 0.97450(9) 0.17824(5) 0.0182(2) Uani 1 1 d . . . . .
H41 H 0.127237 0.943288 0.167327 0.022 Uiso 1 1 calc R U . . .
C42 C 0.17354(6) 1.07588(9) 0.17114(5) 0.0195(2) Uani 1 1 d . . . . .
C43 C 0.23615(7) 1.12502(9) 0.18736(5) 0.0197(2) Uani 1 1 d . . . . .
H43 H 0.238051 1.193967 0.182035 0.024 Uiso 1 1 calc R U . . .
C44 C 0.29585(6) 1.07015(9) 0.21160(5) 0.0184(2) Uani 1 1 d . . . . .
C45 C 0.29336(6) 0.96854(9) 0.21834(5) 0.0166(2) Uani 1 1 d . . . . .
H45 H 0.335276 0.933293 0.235202 0.020 Uiso 1 1 calc R U . . .
C46 C 0.10818(8) 1.13351(11) 0.14626(7) 0.0312(3) Uani 1 1 d . . . . .
C47 C 0.36392(7) 1.12215(11) 0.23018(7) 0.0274(3) Uani 1 1 d . . . . .
C48 C 0.29643(6) 0.74049(9) 0.21491(5) 0.01602(19) Uani 1 1 d . . . . .
C49 C 0.33012(6) 0.76160(9) 0.17916(5) 0.0174(2) Uani 1 1 d . . . . .
H49 H 0.311926 0.811691 0.152388 0.021 Uiso 1 1 calc R U . . .
C50 C 0.38919(6) 0.71171(9) 0.18161(5) 0.0195(2) Uani 1 1 d . . . . .
C51 C 0.41717(7) 0.63668(10) 0.21937(6) 0.0221(2) Uani 1 1 d . . . . .
H51 H 0.457561 0.602709 0.221121 0.027 Uiso 1 1 calc R U . . .
C52 C 0.38408(7) 0.61305(9) 0.25445(6) 0.0213(2) Uani 1 1 d . . . . .
C53 C 0.32521(6) 0.66363(9) 0.25221(5) 0.0189(2) Uani 1 1 d . . . . .
H53 H 0.303823 0.645468 0.276786 0.023 Uiso 1 1 calc R U . . .
C54 C 0.42207(8) 0.73985(11) 0.14221(6) 0.0276(3) Uani 1 1 d . . . . .
C55 C 0.41069(8) 0.53096(12) 0.29483(7) 0.0323(3) Uani 1 1 d . . . . .
B1 B 0.26860(7) 0.37135(10) 0.45814(6) 0.0188(2) Uani 1 1 d . . . . .
B2 B 0.22388(8) 0.18163(11) 0.46144(6) 0.0217(3) Uani 1 1 d . . . . .
B3 B 0.22528(7) 0.79776(10) 0.20927(5) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.12183(7) 0.10490(9) 0.31624(5) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.24400(5) 0.42778(8) 0.49027(4) 0.02521(19) Uani 1 1 d . . . . .
O2 O 0.33855(5) 0.38540(8) 0.47328(4) 0.0266(2) Uani 1 1 d . . . . .
O3 O 0.25645(6) 0.20210(8) 0.51758(4) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.20200(6) 0.08225(8) 0.45502(4) 0.0275(2) Uani 1 1 d . . . . .
F1 F 0.34555(6) 0.90536(8) 0.41799(4) 0.0488(3) Uani 1 1 d . . . . .
F2 F 0.36278(6) 0.75088(9) 0.42833(4) 0.0438(3) Uani 1 1 d . . . . .
F3 F 0.29708(6) 0.82045(11) 0.46224(4) 0.0473(3) Uani 1 1 d . . . . .
F7 F 0.11214(7) 0.44629(8) 0.14978(5) 0.0547(3) Uani 1 1 d . . . . .
F8 F 0.01885(8) 0.51384(10) 0.14225(7) 0.0684(4) Uani 1 1 d . . . . .
F9 F 0.03367(11) 0.46133(10) 0.07059(5) 0.0862(6) Uani 1 1 d . U . . .
F10 F 0.02602(6) 0.74757(8) -0.03726(4) 0.0398(2) Uani 1 1 d . . . . .
F11 F 0.05909(8) 0.88450(8) 0.00333(4) 0.0559(4) Uani 1 1 d . . . . .
F12 F 0.13069(6) 0.79305(13) -0.01463(5) 0.0609(4) Uani 1 1 d . . . . .
F19 F 0.38316(7) 0.71507(10) 0.09054(5) 0.0495(3) Uani 1 1 d . . . . .
F20 F 0.43094(7) 0.83725(8) 0.14076(6) 0.0479(3) Uani 1 1 d . . . . .
F21 F 0.48323(6) 0.69845(10) 0.15359(5) 0.0531(3) Uani 1 1 d . . . . .
F22 F 0.47651(6) 0.50950(10) 0.30579(6) 0.0542(3) Uani 1 1 d . . . . .
F23 F 0.37458(7) 0.44888(9) 0.27797(7) 0.0669(4) Uani 1 1 d . . . . .
F24 F 0.40731(8) 0.55136(12) 0.34322(5) 0.0670(4) Uani 1 1 d . . . . .
P1 P 0.31067(2) 0.20771(3) 0.39775(2) 0.02204(7) Uani 1 1 d . . . . .
P2 P 0.19319(2) 0.39065(3) 0.32410(2) 0.02100(6) Uani 1 1 d . . . . .
P3 P 0.11351(2) 0.32891(3) 0.41614(2) 0.02156(6) Uani 1 1 d . . . . .
Rh1 Rh 0.20806(2) 0.27629(2) 0.39694(2) 0.01542(3) Uani 1 1 d . . . . .
F4 F 0.07042(13) 0.6646(2) 0.35428(16) 0.0502(9) Uani 0.639(7) 1 d . . P A 1
F5 F 0.03639(14) 0.80892(15) 0.3301(2) 0.0587(12) Uani 0.639(7) 1 d . . P A 1
F6 F 0.02317(13) 0.6981(4) 0.26981(8) 0.0604(14) Uani 0.639(7) 1 d . . P A 1
F4A F 0.0464(3) 0.6433(4) 0.2908(3) 0.0595(19) Uani 0.361(7) 1 d . . P A 2
F5A F 0.0646(3) 0.7172(8) 0.36409(16) 0.065(2) Uani 0.361(7) 1 d . U P A 2
F6A F 0.02022(17) 0.7918(4) 0.2888(3) 0.056(2) Uani 0.361(7) 1 d . . P A 2
F13 F 0.08890(14) 1.1715(3) 0.18628(10) 0.0676(9) Uani 0.801(8) 1 d . . P B 3
F14 F 0.05596(12) 1.08380(15) 0.11426(17) 0.0711(12) Uani 0.801(8) 1 d . U P B
3
F15 F 0.11606(11) 1.21496(15) 0.11947(14) 0.0497(6) Uani 0.801(8) 1 d . . P B 3
F13A F 0.1103(5) 1.2177(7) 0.1387(5) 0.0497(6) Uani 0.199(8) 1 d . U P B 4
F14A F 0.0638(5) 1.1162(10) 0.1667(5) 0.064(3) Uani 0.199(8) 1 d . U P B 4
F15A F 0.0746(6) 1.0887(8) 0.0935(4) 0.059(3) Uani 0.199(8) 1 d . U P B 4
F16 F 0.36155(15) 1.21191(18) 0.25019(19) 0.0578(11) Uani 0.533(5) 1 d . U P C
5
F17 F 0.41186(12) 1.0763(2) 0.27580(14) 0.0648(13) Uani 0.533(5) 1 d . . P C 5
F18 F 0.39278(17) 1.1280(4) 0.19672(13) 0.0716(17) Uani 0.533(5) 1 d . U P C 5
F16A F 0.3803(2) 1.1669(4) 0.27352(15) 0.0725(18) Uani 0.467(5) 1 d . U P C 6
F17A F 0.41293(13) 1.0659(2) 0.2274(2) 0.0606(14) Uani 0.467(5) 1 d . U P C 6
F18A F 0.36114(17) 1.1941(3) 0.19113(15) 0.0629(12) Uani 0.467(5) 1 d . . P C 6
O5 O 0.45095(17) 0.0609(3) 0.61096(15) 0.0670(12) Uani 0.527(4) 1 d . . P D 7
C56 C 0.5194(2) 0.0476(6) 0.6103(2) 0.0756(19) Uani 0.527(4) 1 d . . P D 7
H56A H 0.529384 -0.023645 0.610300 0.091 Uiso 0.527(4) 1 calc R U P D 7
H56B H 0.520997 0.076743 0.576462 0.091 Uiso 0.527(4) 1 calc R U P D 7
C57 C 0.57053(15) 0.0931(4) 0.65707(15) 0.0464(10) Uani 0.527(4) 1 d . . P D 7
H57A H 0.589902 0.045433 0.687503 0.056 Uiso 0.527(4) 1 calc R U P D 7
H57B H 0.608475 0.120424 0.647747 0.056 Uiso 0.527(4) 1 calc R U P D 7
C58 C 0.5350(3) 0.1667(4) 0.6708(2) 0.0623(15) Uani 0.527(4) 1 d . . P D 7
H58A H 0.530054 0.224480 0.646701 0.075 Uiso 0.527(4) 1 calc R U P D 7
H58B H 0.560216 0.187353 0.709222 0.075 Uiso 0.527(4) 1 calc R U P D 7
C59 C 0.4650(2) 0.1268(3) 0.66365(19) 0.0475(10) Uani 0.527(4) 1 d . . P D 7
H59A H 0.430413 0.179820 0.656878 0.057 Uiso 0.527(4) 1 calc R U P D 7
H59B H 0.466634 0.087018 0.695571 0.057 Uiso 0.527(4) 1 calc R U P D 7
C60 C 0.4824(3) 0.1352(3) 0.7114(2) 0.0598(15) Uani 0.473(4) 1 d D . P D 8
H60A H 0.436947 0.104219 0.694981 0.090 Uiso 0.473(4) 1 calc R U P D 8
H60B H 0.481036 0.187140 0.736700 0.090 Uiso 0.473(4) 1 calc R U P D 8
H60C H 0.516667 0.085550 0.731395 0.090 Uiso 0.473(4) 1 calc R U P D 8
C61 C 0.5000(8) 0.1748(8) 0.6713(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H61A H 0.540468 0.217617 0.689459 0.171 Uiso 0.473(4) 1 calc R U P D 8
H61B H 0.461595 0.218378 0.649333 0.171 Uiso 0.473(4) 1 calc R U P D 8
C62 C 0.5165(7) 0.1117(7) 0.6323(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H62A H 0.559765 0.076417 0.653512 0.171 Uiso 0.473(4) 1 calc R U P D 8
H62B H 0.526947 0.156104 0.606662 0.171 Uiso 0.473(4) 1 calc R U P D 8
C63 C 0.4669(8) 0.0373(9) 0.5986(5) 0.143(4) Uani 0.473(4) 1 d D . P D 8
H63A H 0.456481 -0.005048 0.625022 0.171 Uiso 0.473(4) 1 calc R U P D 8
H63B H 0.423959 0.074181 0.578321 0.171 Uiso 0.473(4) 1 calc R U P D 8
C64 C 0.4755(4) -0.0279(5) 0.5599(3) 0.074(2) Uani 0.473(4) 1 d D . P D 8
H64A H 0.488231 0.009635 0.533405 0.111 Uiso 0.473(4) 1 calc R U P D 8
H64B H 0.432313 -0.063216 0.540671 0.111 Uiso 0.473(4) 1 calc R U P D 8
H64C H 0.512121 -0.075220 0.578874 0.111 Uiso 0.473(4) 1 calc R U P D 8


_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
C1 O1 1.4583(16) . ?
C1 C4 1.515(2) . ?
C1 C3 1.521(2) . ?
C1 C2 1.556(2) . ?
C2 O2 1.4603(17) . ?
C2 C6 1.516(2) . ?
C2 C5 1.532(3) . ?
C7 C8 1.371(2) . ?
C7 O3 1.3832(17) . ?
C7 C12 1.385(2) . ?
C8 O4 1.3820(17) . ?
C8 C9 1.386(2) . ?
C9 C10 1.394(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.404(3) . ?
C13 P1 1.8197(15) . ?
C14 P1 1.8241(16) . ?
C15 P1 1.8242(16) . ?
C16 P2 1.8239(17) . ?
C17 P2 1.8143(18) . ?
C18 P2 1.8183(18) . ?
C19 P3 1.8199(17) . ?
C20 P3 1.8231(16) . ?
C21 P3 1.8207(16) . ?
C22 N1 1.1495(18) . ?
C22 Rh1 2.0627(13) . ?
C23 N1 1.4329(19) . ?
C24 C29 1.4033(16) . ?
C24 C25 1.4069(17) . ?
C24 B3 1.6415(18) . ?
C25 C26 1.3945(17) . ?
C26 C27 1.3887(19) . ?
C26 C30 1.5028(18) . ?
C27 C28 1.3882(18) . ?
C28 C29 1.3972(17) . ?
C28 C31 1.4968(18) . ?
C30 F1 1.3310(18) . ?
C30 F3 1.3335(17) . ?
C30 F2 1.3356(19) . ?
C31 F5A 1.275(4) . ?
C31 F6A 1.286(3) . ?
C31 F4 1.315(3) . ?
C31 F6 1.316(2) . ?
C31 F5 1.352(2) . ?
C31 F4A 1.363(4) . ?
C32 C37 1.4038(16) . ?
C32 C33 1.4071(17) . ?
C32 B3 1.6427(17) . ?
C33 C34 1.3924(17) . ?
C34 C35 1.3910(17) . ?
C34 C38 1.4974(19) . ?
C35 C36 1.3845(18) . ?
C36 C37 1.3969(17) . ?
C36 C39 1.4999(18) . ?
C38 F9 1.3144(18) . ?
C38 F7 1.326(2) . ?
C38 F8 1.347(2) . ?
C39 F10 1.3266(17) . ?
C39 F12 1.3287(19) . ?
C39 F11 1.339(2) . ?
C40 C45 1.4035(16) . ?
C40 C41 1.4042(16) . ?
C40 B3 1.6425(18) . ?
C41 C42 1.3934(17) . ?
C42 C43 1.3875(18) . ?
C42 C46 1.4962(19) . ?
C43 C44 1.3868(18) . ?
C44 C45 1.3951(17) . ?
C44 C47 1.4981(18) . ?
C46 F13A 1.165(9) . ?
C46 F14A 1.262(8) . ?
C46 F14 1.290(3) . ?
C46 F15 1.356(3) . ?
C46 F13 1.367(3) . ?
C46 F15A 1.435(10) . ?
C47 F16A 1.223(3) . ?
C47 F18 1.248(3) . ?
C47 F17A 1.305(3) . ?
C47 F16 1.337(3) . ?
C47 F17 1.388(3) . ?
C47 F18A 1.405(3) . ?
C48 C53 1.4039(17) . ?
C48 C49 1.4056(17) . ?
C48 B3 1.6383(18) . ?
C49 C50 1.3914(17) . ?
C50 C51 1.3896(17) . ?
C50 C54 1.4984(19) . ?
C51 C52 1.3886(18) . ?
C52 C53 1.3942(18) . ?
C52 C55 1.4957(19) . ?
C54 F21 1.3260(16) . ?
C54 F19 1.338(2) . ?
C54 F20 1.3385(19) . ?
C55 F23 1.326(2) . ?
C55 F22 1.3303(18) . ?
C55 F24 1.334(2) . ?
B1 O2 1.3792(17) . ?
B1 O1 1.3798(17) . ?
B1 Rh1 2.0802(14) . ?
B2 O3 1.4028(18) . ?
B2 O4 1.4150(18) . ?
B2 Rh1 2.0563(14) . ?
P1 Rh1 2.3369(4) . ?
P2 Rh1 2.3969(3) . ?
P3 Rh1 2.3367(3) . ?
O5 C56 1.452(6) . ?
O5 C59 1.583(6) . ?
C56 C57 1.431(6) . ?
C57 C58 1.374(8) . ?
C58 C59 1.508(6) . ?
C60 C61 1.355(9) . ?
C61 C62 1.478(11) . ?
C62 C63 1.480(12) . ?
C63 C64 1.414(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 107.11(13) . . ?
O1 C1 C3 107.35(12) . . ?
C4 C1 C3 110.68(14) . . ?
O1 C1 C2 102.69(11) . . ?
C4 C1 C2 113.41(14) . . ?
C3 C1 C2 114.82(13) . . ?
O2 C2 C6 108.86(13) . . ?
O2 C2 C5 105.92(14) . . ?
C6 C2 C5 109.49(16) . . ?
O2 C2 C1 102.55(11) . . ?
C6 C2 C1 115.73(16) . . ?
C5 C2 C1 113.52(13) . . ?
C8 C7 O3 109.35(12) . . ?
C8 C7 C12 122.54(16) . . ?
O3 C7 C12 128.11(17) . . ?
C7 C8 O4 109.48(12) . . ?
C7 C8 C9 122.38(15) . . ?
O4 C8 C9 128.14(16) . . ?
C8 C9 C10 115.87(19) . . ?
C11 C10 C9 121.83(17) . . ?
C10 C11 C12 121.90(17) . . ?
C7 C12 C11 115.5(2) . . ?
N1 C22 Rh1 174.26(12) . . ?
C29 C24 C25 115.79(11) . . ?
C29 C24 B3 124.57(10) . . ?
C25 C24 B3 119.54(10) . . ?
C26 C25 C24 122.26(12) . . ?
C27 C26 C25 120.90(12) . . ?
C27 C26 C30 120.41(12) . . ?
C25 C26 C30 118.67(12) . . ?
C28 C27 C26 117.89(11) . . ?
C27 C28 C29 121.27(11) . . ?
C27 C28 C31 118.87(11) . . ?
C29 C28 C31 119.85(11) . . ?
C28 C29 C24 121.86(11) . . ?
F1 C30 F3 107.63(13) . . ?
F1 C30 F2 105.95(13) . . ?
F3 C30 F2 105.70(12) . . ?
F1 C30 C26 112.57(12) . . ?
F3 C30 C26 112.73(12) . . ?
F2 C30 C26 111.79(12) . . ?
F5A C31 F6A 110.5(4) . . ?
F4 C31 F6 107.0(2) . . ?
F4 C31 F5 103.94(19) . . ?
F6 C31 F5 105.9(2) . . ?
F5A C31 F4A 104.1(4) . . ?
F6A C31 F4A 103.8(3) . . ?
F5A C31 C28 115.7(2) . . ?
F6A C31 C28 112.27(18) . . ?
F4 C31 C28 112.81(15) . . ?
F6 C31 C28 114.50(13) . . ?
F5 C31 C28 111.86(13) . . ?
F4A C31 C28 109.35(18) . . ?
C37 C32 C33 115.25(11) . . ?
C37 C32 B3 122.45(10) . . ?
C33 C32 B3 121.91(10) . . ?
C34 C33 C32 122.42(11) . . ?
C35 C34 C33 121.14(11) . . ?
C35 C34 C38 119.24(11) . . ?
C33 C34 C38 119.61(12) . . ?
C36 C35 C34 117.56(11) . . ?
C35 C36 C37 121.31(11) . . ?
C35 C36 C39 120.08(11) . . ?
C37 C36 C39 118.60(12) . . ?
C36 C37 C32 122.29(11) . . ?
F9 C38 F7 106.94(15) . . ?
F9 C38 F8 107.77(16) . . ?
F7 C38 F8 103.59(14) . . ?
F9 C38 C34 113.40(13) . . ?
F7 C38 C34 113.02(13) . . ?
F8 C38 C34 111.49(14) . . ?
F10 C39 F12 107.05(13) . . ?
F10 C39 F11 105.86(13) . . ?
F12 C39 F11 106.38(14) . . ?
F10 C39 C36 113.15(12) . . ?
F12 C39 C36 111.99(13) . . ?
F11 C39 C36 111.94(12) . . ?
C45 C40 C41 115.68(11) . . ?
C45 C40 B3 123.55(10) . . ?
C41 C40 B3 120.67(10) . . ?
C42 C41 C40 122.29(11) . . ?
C43 C42 C41 120.96(11) . . ?
C43 C42 C46 119.03(12) . . ?
C41 C42 C46 120.01(12) . . ?
C44 C43 C42 117.79(11) . . ?
C43 C44 C45 121.30(11) . . ?
C43 C44 C47 118.58(12) . . ?
C45 C44 C47 120.12(12) . . ?
C44 C45 C40 121.92(11) . . ?
F13A C46 F14A 109.8(6) . . ?
F14 C46 F15 109.1(2) . . ?
F14 C46 F13 106.0(2) . . ?
F15 C46 F13 102.99(18) . . ?
F13A C46 F15A 106.6(7) . . ?
F14A C46 F15A 99.5(7) . . ?
F13A C46 C42 120.0(5) . . ?
F14A C46 C42 114.6(3) . . ?
F14 C46 C42 114.92(15) . . ?
F15 C46 C42 112.50(15) . . ?
F13 C46 C42 110.43(14) . . ?
F15A C46 C42 103.5(4) . . ?
F16A C47 F17A 113.4(3) . . ?
F18 C47 F16 108.8(3) . . ?
F18 C47 F17 104.8(3) . . ?
F16 C47 F17 101.0(2) . . ?
F16A C47 F18A 104.9(3) . . ?
F17A C47 F18A 100.4(3) . . ?
F16A C47 C44 115.75(18) . . ?
F18 C47 C44 117.13(16) . . ?
F17A C47 C44 112.24(16) . . ?
F16 C47 C44 112.68(16) . . ?
F17 C47 C44 110.99(14) . . ?
F18A C47 C44 108.60(16) . . ?
C53 C48 C49 115.48(11) . . ?
C53 C48 B3 123.42(11) . . ?
C49 C48 B3 120.96(10) . . ?
C50 C49 C48 122.32(11) . . ?
C51 C50 C49 121.09(12) . . ?
C51 C50 C54 120.26(11) . . ?
C49 C50 C54 118.65(11) . . ?
C52 C51 C50 117.73(11) . . ?
C51 C52 C53 121.09(11) . . ?
C51 C52 C55 120.07(12) . . ?
C53 C52 C55 118.84(12) . . ?
C52 C53 C48 122.27(11) . . ?
F21 C54 F19 106.68(14) . . ?
F21 C54 F20 107.02(13) . . ?
F19 C54 F20 104.90(13) . . ?
F21 C54 C50 113.26(12) . . ?
F19 C54 C50 112.26(13) . . ?
F20 C54 C50 112.17(12) . . ?
F23 C55 F22 107.55(15) . . ?
F23 C55 F24 105.33(15) . . ?
F22 C55 F24 105.38(15) . . ?
F23 C55 C52 112.15(14) . . ?
F22 C55 C52 113.19(12) . . ?
F24 C55 C52 112.67(14) . . ?
O2 B1 O1 110.47(11) . . ?
O2 B1 Rh1 125.37(10) . . ?
O1 B1 Rh1 124.14(10) . . ?
O3 B2 O4 108.73(11) . . ?
O3 B2 Rh1 127.61(10) . . ?
O4 B2 Rh1 123.66(10) . . ?
C48 B3 C24 110.71(9) . . ?
C48 B3 C40 111.89(9) . . ?
C24 B3 C40 104.93(9) . . ?
C48 B3 C32 104.31(9) . . ?
C24 B3 C32 113.65(9) . . ?
C40 B3 C32 111.54(9) . . ?
C22 N1 C23 173.79(16) . . ?
B1 O1 C1 109.45(10) . . ?
B1 O2 C2 109.18(10) . . ?
C7 O3 B2 106.41(12) . . ?
C8 O4 B2 106.03(12) . . ?
C13 P1 C14 101.17(8) . . ?
C13 P1 C15 100.44(8) . . ?
C14 P1 C15 103.10(8) . . ?
C13 P1 Rh1 116.48(5) . . ?
C14 P1 Rh1 112.46(6) . . ?
C15 P1 Rh1 120.56(5) . . ?
C17 P2 C18 101.83(11) . . ?
C17 P2 C16 103.09(10) . . ?
C18 P2 C16 97.97(10) . . ?
C17 P2 Rh1 117.38(6) . . ?
C18 P2 Rh1 117.30(6) . . ?
C16 P2 Rh1 116.33(6) . . ?
C19 P3 C21 100.59(9) . . ?
C19 P3 C20 101.90(8) . . ?
C21 P3 C20 101.08(8) . . ?
C19 P3 Rh1 120.02(6) . . ?
C21 P3 Rh1 117.52(6) . . ?
C20 P3 Rh1 112.92(6) . . ?
B2 Rh1 C22 90.03(6) . . ?
B2 Rh1 B1 83.51(6) . . ?
C22 Rh1 B1 173.49(5) . . ?
B2 Rh1 P3 84.00(4) . . ?
C22 Rh1 P3 92.46(4) . . ?
B1 Rh1 P3 87.70(4) . . ?
B2 Rh1 P1 83.37(4) . . ?
C22 Rh1 P1 91.20(4) . . ?
B1 Rh1 P1 87.25(4) . . ?
P3 Rh1 P1 166.845(13) . . ?
B2 Rh1 P2 177.74(5) . . ?
C22 Rh1 P2 92.15(4) . . ?
B1 Rh1 P2 94.30(4) . . ?
P3 Rh1 P2 96.468(13) . . ?
P1 Rh1 P2 96.016(12) . . ?
C56 O5 C59 103.0(3) . . ?
C57 C56 O5 110.9(4) . . ?
C58 C57 C56 103.7(4) . . ?
C57 C58 C59 107.7(4) . . ?
C58 C59 O5 99.2(4) . . ?
C60 C61 C62 121.2(9) . . ?
C61 C62 C63 121.1(10) . . ?
C64 C63 C62 127.3(11) . . ?

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
O1 C1 C2 O2 23.11(14) . . . . ?
C4 C1 C2 O2 -92.11(15) . . . . ?
C3 C1 C2 O2 139.28(13) . . . . ?
O1 C1 C2 C6 141.47(14) . . . . ?
C4 C1 C2 C6 26.2(2) . . . . ?
C3 C1 C2 C6 -102.37(18) . . . . ?
O1 C1 C2 C5 -90.68(14) . . . . ?
C4 C1 C2 C5 154.11(14) . . . . ?
C3 C1 C2 C5 25.49(19) . . . . ?
O3 C7 C8 O4 -0.90(17) . . . . ?
C12 C7 C8 O4 178.88(15) . . . . ?
O3 C7 C8 C9 179.01(15) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
O4 C8 C9 C10 -179.78(16) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
O3 C7 C12 C11 -179.27(16) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C29 C24 C25 C26 2.17(18) . . . . ?
B3 C24 C25 C26 178.82(12) . . . . ?
C24 C25 C26 C27 -1.1(2) . . . . ?
C24 C25 C26 C30 177.07(12) . . . . ?
C25 C26 C27 C28 -0.58(19) . . . . ?
C30 C26 C27 C28 -178.74(12) . . . . ?
C26 C27 C28 C29 1.12(19) . . . . ?
C26 C27 C28 C31 -178.89(12) . . . . ?
C27 C28 C29 C24 0.02(19) . . . . ?
C31 C28 C29 C24 -179.97(11) . . . . ?
C25 C24 C29 C28 -1.62(17) . . . . ?
B3 C24 C29 C28 -178.09(11) . . . . ?
C27 C26 C30 F1 -129.28(14) . . . . ?
C25 C26 C30 F1 52.52(18) . . . . ?
C27 C26 C30 F3 -7.30(19) . . . . ?
C25 C26 C30 F3 174.51(13) . . . . ?
C27 C26 C30 F2 111.60(15) . . . . ?
C25 C26 C30 F2 -66.59(17) . . . . ?
C27 C28 C31 F5A -7.2(6) . . . . ?
C29 C28 C31 F5A 172.8(5) . . . . ?
C27 C28 C31 F6A 121.0(4) . . . . ?
C29 C28 C31 F6A -59.0(4) . . . . ?
C27 C28 C31 F4 -45.9(3) . . . . ?
C29 C28 C31 F4 134.1(2) . . . . ?
C27 C28 C31 F6 -168.7(3) . . . . ?
C29 C28 C31 F6 11.3(3) . . . . ?
C27 C28 C31 F5 70.8(3) . . . . ?
C29 C28 C31 F5 -109.2(3) . . . . ?
C27 C28 C31 F4A -124.4(4) . . . . ?
C29 C28 C31 F4A 55.6(4) . . . . ?
C37 C32 C33 C34 -1.85(18) . . . . ?
B3 C32 C33 C34 -174.82(12) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C32 C33 C34 C38 -177.93(13) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C38 C34 C35 C36 179.36(13) . . . . ?
C34 C35 C36 C37 -0.9(2) . . . . ?
C34 C35 C36 C39 177.50(13) . . . . ?
C35 C36 C37 C32 -0.1(2) . . . . ?
C39 C36 C37 C32 -178.47(12) . . . . ?
C33 C32 C37 C36 1.39(18) . . . . ?
B3 C32 C37 C36 174.32(11) . . . . ?
C35 C34 C38 F9 15.2(2) . . . . ?
C33 C34 C38 F9 -165.89(16) . . . . ?
C35 C34 C38 F7 137.10(15) . . . . ?
C33 C34 C38 F7 -44.0(2) . . . . ?
C35 C34 C38 F8 -106.69(16) . . . . ?
C33 C34 C38 F8 72.25(19) . . . . ?
C35 C36 C39 F10 12.1(2) . . . . ?
C37 C36 C39 F10 -169.46(13) . . . . ?
C35 C36 C39 F12 -109.00(16) . . . . ?
C37 C36 C39 F12 69.43(18) . . . . ?
C35 C36 C39 F11 131.62(15) . . . . ?
C37 C36 C39 F11 -49.94(18) . . . . ?
C45 C40 C41 C42 2.72(18) . . . . ?
B3 C40 C41 C42 179.25(11) . . . . ?
C40 C41 C42 C43 -1.2(2) . . . . ?
C40 C41 C42 C46 179.47(13) . . . . ?
C41 C42 C43 C44 -1.00(19) . . . . ?
C46 C42 C43 C44 178.35(13) . . . . ?
C42 C43 C44 C45 1.50(18) . . . . ?
C42 C43 C44 C47 -179.06(12) . . . . ?
C43 C44 C45 C40 0.15(19) . . . . ?
C47 C44 C45 C40 -179.28(12) . . . . ?
C41 C40 C45 C44 -2.21(17) . . . . ?
B3 C40 C45 C44 -178.62(11) . . . . ?
C43 C42 C46 F13A 3.1(8) . . . . ?
C41 C42 C46 F13A -177.5(8) . . . . ?
C43 C42 C46 F14A -130.9(9) . . . . ?
C41 C42 C46 F14A 48.5(9) . . . . ?
C43 C42 C46 F14 154.8(3) . . . . ?
C41 C42 C46 F14 -25.9(3) . . . . ?
C43 C42 C46 F15 29.1(2) . . . . ?
C41 C42 C46 F15 -151.5(2) . . . . ?
C43 C42 C46 F13 -85.4(2) . . . . ?
C41 C42 C46 F13 94.0(2) . . . . ?
C43 C42 C46 F15A 121.8(6) . . . . ?
C41 C42 C46 F15A -58.8(6) . . . . ?
C43 C44 C47 F16A 78.3(4) . . . . ?
C45 C44 C47 F16A -102.3(4) . . . . ?
C43 C44 C47 F18 -91.2(3) . . . . ?
C45 C44 C47 F18 88.2(3) . . . . ?
C43 C44 C47 F17A -149.4(3) . . . . ?
C45 C44 C47 F17A 30.0(3) . . . . ?
C43 C44 C47 F16 36.1(3) . . . . ?
C45 C44 C47 F16 -144.5(3) . . . . ?
C43 C44 C47 F17 148.5(2) . . . . ?
C45 C44 C47 F17 -32.1(3) . . . . ?
C43 C44 C47 F18A -39.4(3) . . . . ?
C45 C44 C47 F18A 140.1(3) . . . . ?
C53 C48 C49 C50 -1.82(18) . . . . ?
B3 C48 C49 C50 -177.59(11) . . . . ?
C48 C49 C50 C51 1.1(2) . . . . ?
C48 C49 C50 C54 -179.39(13) . . . . ?
C49 C50 C51 C52 0.2(2) . . . . ?
C54 C50 C51 C52 -179.30(13) . . . . ?
C50 C51 C52 C53 -0.7(2) . . . . ?
C50 C51 C52 C55 178.22(14) . . . . ?
C51 C52 C53 C48 -0.1(2) . . . . ?
C55 C52 C53 C48 -179.00(13) . . . . ?
C49 C48 C53 C52 1.31(18) . . . . ?
B3 C48 C53 C52 176.96(12) . . . . ?
C51 C50 C54 F21 -10.2(2) . . . . ?
C49 C50 C54 F21 170.32(14) . . . . ?
C51 C50 C54 F19 110.70(15) . . . . ?
C49 C50 C54 F19 -68.78(17) . . . . ?
C51 C50 C54 F20 -131.47(14) . . . . ?
C49 C50 C54 F20 49.05(18) . . . . ?
C51 C52 C55 F23 -100.66(17) . . . . ?
C53 C52 C55 F23 78.25(19) . . . . ?
C51 C52 C55 F22 21.3(2) . . . . ?
C53 C52 C55 F22 -159.84(15) . . . . ?
C51 C52 C55 F24 140.70(15) . . . . ?
C53 C52 C55 F24 -40.4(2) . . . . ?
C53 C48 B3 C24 22.68(15) . . . . ?
C49 C48 B3 C24 -161.89(11) . . . . ?
C53 C48 B3 C40 139.35(11) . . . . ?
C49 C48 B3 C40 -45.23(15) . . . . ?
C53 C48 B3 C32 -99.93(13) . . . . ?
C49 C48 B3 C32 75.49(13) . . . . ?
C29 C24 B3 C48 -134.16(12) . . . . ?
C25 C24 B3 C48 49.50(14) . . . . ?
C29 C24 B3 C40 104.96(12) . . . . ?
C25 C24 B3 C40 -71.38(13) . . . . ?
C29 C24 B3 C32 -17.16(16) . . . . ?
C25 C24 B3 C32 166.50(11) . . . . ?
C45 C40 B3 C48 -24.27(15) . . . . ?
C41 C40 B3 C48 159.49(11) . . . . ?
C45 C40 B3 C24 95.83(12) . . . . ?
C41 C40 B3 C24 -80.41(13) . . . . ?
C45 C40 B3 C32 -140.68(11) . . . . ?
C41 C40 B3 C32 43.08(14) . . . . ?
C37 C32 B3 C48 -96.73(13) . . . . ?
C33 C32 B3 C48 75.73(13) . . . . ?
C37 C32 B3 C24 142.60(11) . . . . ?
C33 C32 B3 C24 -44.94(15) . . . . ?
C37 C32 B3 C40 24.21(15) . . . . ?
C33 C32 B3 C40 -163.32(11) . . . . ?
O2 B1 O1 C1 6.37(16) . . . . ?
Rh1 B1 O1 C1 -175.02(10) . . . . ?
C4 C1 O1 B1 101.13(15) . . . . ?
C3 C1 O1 B1 -139.98(13) . . . . ?
C2 C1 O1 B1 -18.57(15) . . . . ?
O1 B1 O2 C2 9.98(16) . . . . ?
Rh1 B1 O2 C2 -168.61(11) . . . . ?
C6 C2 O2 B1 -143.76(15) . . . . ?
C5 C2 O2 B1 98.59(14) . . . . ?
C1 C2 O2 B1 -20.66(16) . . . . ?
C8 C7 O3 B2 0.84(16) . . . . ?
C12 C7 O3 B2 -178.93(16) . . . . ?
O4 B2 O3 C7 -0.48(15) . . . . ?
Rh1 B2 O3 C7 179.17(11) . . . . ?
C7 C8 O4 B2 0.58(16) . . . . ?
C9 C8 O4 B2 -179.33(16) . . . . ?
O3 B2 O4 C8 -0.06(15) . . . . ?
Rh1 B2 O4 C8 -179.71(10) . . . . ?
C59 O5 C56 C57 2.8(7) . . . . ?
O5 C56 C57 C58 -26.2(7) . . . . ?
C56 C57 C58 C59 39.8(6) . . . . ?
C57 C58 C59 O5 -36.9(5) . . . . ?
C56 O5 C59 C58 19.1(5) . . . . ?
C60 C61 C62 C63 56(2) . . . . ?
C61 C62 C63 C64 -179.8(13) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_wo99wo1
_database_code_depnum_ccdc_archive 'CCDC 2129866'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19.50 H46.50 B2 Cl O4 P2.50 Rh'
_chemical_formula_sum            'C19.50 H46.50 B2 Cl O4 P2.50 Rh'
_chemical_formula_weight         582.47

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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                   17.6266(2)
_cell_length_b                   19.1196(2)
_cell_length_c                   19.3690(2)
_cell_angle_alpha                60.9680(10)
_cell_angle_beta                 85.3340(10)
_cell_angle_gamma                85.9870(10)
_cell_volume                     5685.01(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    290994
_cell_measurement_theta_min      2.5910
_cell_measurement_theta_max      38.4390

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_min  0.85080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;

_exptl_crystal_recrystallization_method 
;
 From solution in toluene layered with n-pentane at -40 °C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 32 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposed for 4s. Nominal crystal to detector distance 32 mm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            559571
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.632
_diffrn_reflns_theta_max         38.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             59685
_reflns_number_gt                50366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 The unit cell contains 8 complex units. But the asymetric unit contains
 4 complexes, two [Rh(PMe3)3(Bpin)2Cl] and two [Rh(PMe3)2(Bpin)2Cl]. 
 Therefore a moiety formular of C19.50 H46.50 B2 Cl O4 P2.50 Rh is found.
 
 Additional electron density is found only around the rhodium atoms.

 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip. The diethylether methyl goups were treated as
 ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.7263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         59685
_refine_ls_number_parameters     1143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1 C 0.11413(5) -0.12380(6) 0.80857(5) 0.01582(15) Uani 1 1 d . . . . .
C2 C 0.16797(5) -0.10752(5) 0.73458(5) 0.01480(15) Uani 1 1 d . . . . .
C3 C 0.10562(6) -0.05318(6) 0.82531(7) 0.02260(19) Uani 1 1 d . . . . .
H3A H 0.076553 -0.069264 0.875750 0.034 Uiso 1 1 calc R U . . .
H3B H 0.078689 -0.008353 0.782758 0.034 Uiso 1 1 calc R U . . .
H3C H 0.156158 -0.036683 0.828166 0.034 Uiso 1 1 calc R U . . .
C4 C 0.03649(5) -0.15353(7) 0.80836(6) 0.02300(19) Uani 1 1 d . . . . .
H4A H 0.042934 -0.203769 0.806193 0.035 Uiso 1 1 calc R U . . .
H4B H 0.010018 -0.113367 0.762102 0.035 Uiso 1 1 calc R U . . .
H4C H 0.006438 -0.162639 0.856667 0.035 Uiso 1 1 calc R U . . .
C5 C 0.15344(6) -0.15992(7) 0.69783(6) 0.02348(19) Uani 1 1 d . . . . .
H5A H 0.195339 -0.155238 0.659491 0.035 Uiso 1 1 calc R U . . .
H5B H 0.105472 -0.142306 0.670975 0.035 Uiso 1 1 calc R U . . .
H5C H 0.150174 -0.215829 0.739438 0.035 Uiso 1 1 calc R U . . .
C6 C 0.17115(6) -0.02056(6) 0.67081(6) 0.02319(19) Uani 1 1 d . . . . .
H6A H 0.188919 0.011509 0.692903 0.035 Uiso 1 1 calc R U . . .
H6B H 0.120224 -0.000978 0.651234 0.035 Uiso 1 1 calc R U . . .
H6C H 0.206373 -0.016036 0.627107 0.035 Uiso 1 1 calc R U . . .
C7 C 0.33271(5) -0.01919(5) 0.87707(5) 0.01259(14) Uani 1 1 d . . . . .
C8 C 0.40663(5) -0.06344(5) 0.91841(5) 0.01274(14) Uani 1 1 d . . . . .
C9 C 0.29056(6) 0.03076(6) 0.91021(7) 0.02027(18) Uani 1 1 d . . . . .
H9A H 0.244331 0.055237 0.881469 0.030 Uiso 1 1 calc R U . . .
H9B H 0.323423 0.072853 0.904224 0.030 Uiso 1 1 calc R U . . .
H9C H 0.276645 -0.003481 0.966393 0.030 Uiso 1 1 calc R U . . .
C10 C 0.34440(6) 0.03075(6) 0.78751(6) 0.02120(18) Uani 1 1 d . . . . .
H10A H 0.372530 -0.001491 0.766465 0.032 Uiso 1 1 calc R U . . .
H10B H 0.373434 0.077876 0.774526 0.032 Uiso 1 1 calc R U . . .
H10C H 0.294768 0.047983 0.763993 0.032 Uiso 1 1 calc R U . . .
C11 C 0.40287(6) -0.08875(6) 1.00616(6) 0.02062(18) Uani 1 1 d . . . . .
H11A H 0.355123 -0.115764 1.031019 0.031 Uiso 1 1 calc R U . . .
H11B H 0.405010 -0.041351 1.012910 0.031 Uiso 1 1 calc R U . . .
H11C H 0.446042 -0.125432 1.031064 0.031 Uiso 1 1 calc R U . . .
C12 C 0.47917(5) -0.01864(6) 0.87907(7) 0.02141(18) Uani 1 1 d . . . . .
H12A H 0.522767 -0.049636 0.909531 0.032 Uiso 1 1 calc R U . . .
H12B H 0.475226 0.033660 0.877118 0.032 Uiso 1 1 calc R U . . .
H12C H 0.486298 -0.011076 0.825188 0.032 Uiso 1 1 calc R U . . .
C13 C 0.15228(5) -0.34490(6) 1.04771(6) 0.01912(17) Uani 1 1 d . . . . .
H13A H 0.171206 -0.393637 1.046288 0.029 Uiso 1 1 calc R U . . .
H13B H 0.115929 -0.315883 1.006441 0.029 Uiso 1 1 calc R U . . .
H13C H 0.126916 -0.359276 1.099565 0.029 Uiso 1 1 calc R U . . .
C14 C 0.18614(6) -0.20076(6) 1.04506(6) 0.01959(17) Uani 1 1 d . . . . .
H14A H 0.152912 -0.168155 1.001581 0.029 Uiso 1 1 calc R U . . .
H14B H 0.225237 -0.167269 1.045993 0.029 Uiso 1 1 calc R U . . .
H14C H 0.155774 -0.223356 1.095330 0.029 Uiso 1 1 calc R U . . .
C15 C 0.28514(6) -0.33646(6) 1.11935(6) 0.01920(17) Uani 1 1 d . . . . .
H15A H 0.250594 -0.351285 1.166241 0.029 Uiso 1 1 calc R U . . .
H15B H 0.324721 -0.302654 1.118834 0.029 Uiso 1 1 calc R U . . .
H15C H 0.308908 -0.384977 1.120696 0.029 Uiso 1 1 calc R U . . .
C16 C 0.48027(6) -0.29868(7) 0.85164(7) 0.0246(2) Uani 1 1 d . . . . .
H16A H 0.515093 -0.291411 0.806729 0.037 Uiso 1 1 calc R U . . .
H16B H 0.470142 -0.355652 0.884784 0.037 Uiso 1 1 calc R U . . .
H16C H 0.503515 -0.279013 0.882947 0.037 Uiso 1 1 calc R U . . .
C17 C 0.42516(6) -0.14533(6) 0.74277(6) 0.01977(17) Uani 1 1 d . . . . .
H17A H 0.451673 -0.122317 0.769207 0.030 Uiso 1 1 calc R U . . .
H17B H 0.381691 -0.110109 0.716258 0.030 Uiso 1 1 calc R U . . .
H17C H 0.460265 -0.150743 0.703592 0.030 Uiso 1 1 calc R U . . .
C18 C 0.36041(6) -0.28321(6) 0.75498(6) 0.02158(18) Uani 1 1 d . . . . .
H18A H 0.316256 -0.251462 0.726247 0.032 Uiso 1 1 calc R U . . .
H18B H 0.346263 -0.338941 0.788937 0.032 Uiso 1 1 calc R U . . .
H18C H 0.401902 -0.280881 0.717109 0.032 Uiso 1 1 calc R U . . .
C19 C 0.61270(5) 0.02908(5) 0.61583(6) 0.01497(15) Uani 1 1 d . . . . .
C20 C 0.65935(5) 0.06471(5) 0.53484(5) 0.01506(15) Uani 1 1 d . . . . .
C21 C 0.62974(6) -0.05900(6) 0.67185(6) 0.02200(19) Uani 1 1 d . . . . .
H21A H 0.683752 -0.067006 0.683354 0.033 Uiso 1 1 calc R U . . .
H21B H 0.617994 -0.090877 0.647135 0.033 Uiso 1 1 calc R U . . .
H21C H 0.598463 -0.075892 0.721161 0.033 Uiso 1 1 calc R U . . .
C22 C 0.52719(6) 0.04471(7) 0.60761(8) 0.0252(2) Uani 1 1 d . . . . .
H22A H 0.502123 0.031856 0.659235 0.038 Uiso 1 1 calc R U . . .
H22B H 0.507508 0.011125 0.588215 0.038 Uiso 1 1 calc R U . . .
H22C H 0.516891 0.101219 0.570077 0.038 Uiso 1 1 calc R U . . .
C23 C 0.73734(6) 0.02320(6) 0.54011(6) 0.02119(18) Uani 1 1 d . . . . .
H23A H 0.767099 0.052648 0.490074 0.032 Uiso 1 1 calc R U . . .
H23B H 0.731045 -0.031626 0.550439 0.032 Uiso 1 1 calc R U . . .
H23C H 0.764025 0.021896 0.583195 0.032 Uiso 1 1 calc R U . . .
C24 C 0.61808(7) 0.07103(6) 0.46611(7) 0.0256(2) Uani 1 1 d . . . . .
H24A H 0.573552 0.107623 0.456427 0.038 Uiso 1 1 calc R U . . .
H24B H 0.601511 0.018008 0.478891 0.038 Uiso 1 1 calc R U . . .
H24C H 0.652537 0.091540 0.418647 0.038 Uiso 1 1 calc R U . . .
C25 C 0.88245(5) 0.13358(6) 0.72114(6) 0.01731(16) Uani 1 1 d . . . . .
C26 C 0.87203(5) 0.07281(5) 0.69100(5) 0.01427(14) Uani 1 1 d . . . . .
C27 C 0.89859(7) 0.09605(8) 0.80806(7) 0.0283(2) Uani 1 1 d . . . . .
H27A H 0.903729 0.138352 0.821967 0.042 Uiso 1 1 calc R U . . .
H27B H 0.945974 0.063438 0.817968 0.042 Uiso 1 1 calc R U . . .
H27C H 0.856472 0.062162 0.840336 0.042 Uiso 1 1 calc R U . . .
C28 C 0.94074(6) 0.19657(7) 0.66984(7) 0.0267(2) Uani 1 1 d . . . . .
H28A H 0.929884 0.219294 0.614024 0.040 Uiso 1 1 calc R U . . .
H28B H 0.992040 0.171578 0.678268 0.040 Uiso 1 1 calc R U . . .
H28C H 0.937655 0.239204 0.684367 0.040 Uiso 1 1 calc R U . . .
C29 C 0.83622(6) -0.00449(6) 0.75319(6) 0.02309(19) Uani 1 1 d . . . . .
H29A H 0.790408 0.008108 0.777871 0.035 Uiso 1 1 calc R U . . .
H29B H 0.872732 -0.036005 0.793630 0.035 Uiso 1 1 calc R U . . .
H29C H 0.822455 -0.035377 0.728142 0.035 Uiso 1 1 calc R U . . .
C30 C 0.94299(5) 0.05450(6) 0.65171(6) 0.02094(18) Uani 1 1 d . . . . .
H30A H 0.931601 0.014867 0.636070 0.031 Uiso 1 1 calc R U . . .
H30B H 0.983737 0.033125 0.688962 0.031 Uiso 1 1 calc R U . . .
H30C H 0.959400 0.103699 0.604770 0.031 Uiso 1 1 calc R U . . .
C31 C 0.51930(5) 0.19566(6) 0.71123(6) 0.01953(17) Uani 1 1 d . . . . .
H31A H 0.493132 0.184930 0.761849 0.029 Uiso 1 1 calc R U . . .
H31B H 0.508147 0.153797 0.698550 0.029 Uiso 1 1 calc R U . . .
H31C H 0.501562 0.247812 0.669509 0.029 Uiso 1 1 calc R U . . .
C32 C 0.64322(5) 0.09792(5) 0.79948(5) 0.01657(15) Uani 1 1 d . . . . .
H32A H 0.607849 0.087188 0.844974 0.025 Uiso 1 1 calc R U . . .
H32B H 0.695527 0.095945 0.814213 0.025 Uiso 1 1 calc R U . . .
H32C H 0.638184 0.057445 0.783084 0.025 Uiso 1 1 calc R U . . .
C33 C 0.63040(7) 0.25965(6) 0.76293(6) 0.02217(19) Uani 1 1 d . . . . .
H33A H 0.615809 0.315054 0.725518 0.033 Uiso 1 1 calc R U . . .
H33B H 0.683337 0.257039 0.776285 0.033 Uiso 1 1 calc R U . . .
H33C H 0.597023 0.240949 0.811083 0.033 Uiso 1 1 calc R U . . .
C34 C 0.80883(6) 0.38177(6) 0.46431(6) 0.0237(2) Uani 1 1 d . . . . .
H34A H 0.832426 0.408841 0.410596 0.036 Uiso 1 1 calc R U . . .
H34B H 0.848591 0.361063 0.502668 0.036 Uiso 1 1 calc R U . . .
H34C H 0.775088 0.419856 0.473330 0.036 Uiso 1 1 calc R U . . .
C35 C 0.82451(6) 0.24234(7) 0.44796(6) 0.02375(19) Uani 1 1 d . . . . .
H35A H 0.799848 0.199065 0.445892 0.036 Uiso 1 1 calc R U . . .
H35B H 0.863633 0.219525 0.487013 0.036 Uiso 1 1 calc R U . . .
H35C H 0.848195 0.277801 0.395818 0.036 Uiso 1 1 calc R U . . .
C36 C 0.69325(6) 0.34411(6) 0.39250(6) 0.02021(17) Uani 1 1 d . . . . .
H36A H 0.724861 0.370778 0.343304 0.030 Uiso 1 1 calc R U . . .
H36B H 0.657646 0.383434 0.397327 0.030 Uiso 1 1 calc R U . . .
H36C H 0.664584 0.302379 0.391781 0.030 Uiso 1 1 calc R U . . .
C37 C 0.11579(5) 0.42658(6) 0.45159(6) 0.01888(17) Uani 1 1 d . . . . .
C38 C 0.13493(6) 0.49403(6) 0.36630(6) 0.01996(17) Uani 1 1 d . . . . .
C39 C 0.14608(7) 0.43963(7) 0.51599(7) 0.0272(2) Uani 1 1 d . . . . .
H39A H 0.140470 0.390800 0.567049 0.041 Uiso 1 1 calc R U . . .
H39B H 0.117182 0.483997 0.518716 0.041 Uiso 1 1 calc R U . . .
H39C H 0.200020 0.452471 0.503522 0.041 Uiso 1 1 calc R U . . .
C40 C 0.03181(6) 0.40754(8) 0.47083(9) 0.0322(3) Uani 1 1 d . . . . .
H40A H 0.014222 0.390629 0.434665 0.048 Uiso 1 1 calc R U . . .
H40B H 0.002265 0.455358 0.464794 0.048 Uiso 1 1 calc R U . . .
H40C H 0.024873 0.364356 0.525421 0.048 Uiso 1 1 calc R U . . .
C41 C 0.08123(7) 0.49881(8) 0.30614(8) 0.0315(3) Uani 1 1 d . . . . .
H41A H 0.100716 0.536279 0.252661 0.047 Uiso 1 1 calc R U . . .
H41B H 0.030506 0.517552 0.316204 0.047 Uiso 1 1 calc R U . . .
H41C H 0.077961 0.445677 0.310894 0.047 Uiso 1 1 calc R U . . .
C42 C 0.14270(7) 0.57646(6) 0.35837(8) 0.0315(2) Uani 1 1 d . . . . .
H42A H 0.183079 0.574093 0.391438 0.047 Uiso 1 1 calc R U . . .
H42B H 0.094410 0.593419 0.375548 0.047 Uiso 1 1 calc R U . . .
H42C H 0.155610 0.614918 0.303022 0.047 Uiso 1 1 calc R U . . .
C43 C 0.10449(5) 0.18096(6) 0.42032(6) 0.01703(16) Uani 1 1 d . . . . .
C44 C 0.10035(5) 0.24067(6) 0.33095(6) 0.01578(15) Uani 1 1 d . . . . .
C45 C 0.05562(6) 0.20702(8) 0.47266(7) 0.0283(2) Uani 1 1 d . . . . .
H45A H 0.067721 0.172414 0.527975 0.042 Uiso 1 1 calc R U . . .
H45B H 0.001702 0.202864 0.466696 0.042 Uiso 1 1 calc R U . . .
H45C H 0.065914 0.262608 0.457100 0.042 Uiso 1 1 calc R U . . .
C46 C 0.08872(7) 0.09458(6) 0.44430(8) 0.0297(2) Uani 1 1 d . . . . .
H46A H 0.124646 0.075838 0.414932 0.045 Uiso 1 1 calc R U . . .
H46B H 0.036539 0.091461 0.432240 0.045 Uiso 1 1 calc R U . . .
H46C H 0.094843 0.060869 0.501151 0.045 Uiso 1 1 calc R U . . .
C47 C 0.12472(7) 0.20277(8) 0.27888(7) 0.0287(2) Uani 1 1 d . . . . .
H47A H 0.129827 0.244723 0.223535 0.043 Uiso 1 1 calc R U . . .
H47B H 0.086254 0.165443 0.284570 0.043 Uiso 1 1 calc R U . . .
H47C H 0.173737 0.173783 0.295040 0.043 Uiso 1 1 calc R U . . .
C48 C 0.02439(6) 0.28611(7) 0.30610(7) 0.0261(2) Uani 1 1 d . . . . .
H48A H 0.012820 0.316998 0.334101 0.039 Uiso 1 1 calc R U . . .
H48B H -0.015838 0.248053 0.319234 0.039 Uiso 1 1 calc R U . . .
H48C H 0.027279 0.322564 0.248957 0.039 Uiso 1 1 calc R U . . .
C49 C 0.31991(6) 0.11931(5) 0.53146(6) 0.01776(16) Uani 1 1 d . . . . .
H49A H 0.330130 0.083202 0.587028 0.027 Uiso 1 1 calc R U . . .
H49B H 0.362186 0.114849 0.497526 0.027 Uiso 1 1 calc R U . . .
H49C H 0.272634 0.104647 0.519108 0.027 Uiso 1 1 calc R U . . .
C50 C 0.23436(6) 0.21511(6) 0.58690(6) 0.01861(16) Uani 1 1 d . . . . .
H50A H 0.186138 0.205439 0.571612 0.028 Uiso 1 1 calc R U . . .
H50B H 0.229722 0.265353 0.589147 0.028 Uiso 1 1 calc R U . . .
H50C H 0.246461 0.170878 0.638996 0.028 Uiso 1 1 calc R U . . .
C51 C 0.39521(5) 0.22103(6) 0.56275(6) 0.01759(16) Uani 1 1 d . . . . .
H51A H 0.394866 0.174804 0.616022 0.026 Uiso 1 1 calc R U . . .
H51B H 0.395575 0.270402 0.566333 0.026 Uiso 1 1 calc R U . . .
H51C H 0.440765 0.217409 0.531931 0.026 Uiso 1 1 calc R U . . .
C52 C 0.36295(7) 0.42455(6) 0.47914(6) 0.0245(2) Uani 1 1 d . . . . .
H52A H 0.335214 0.378650 0.520150 0.037 Uiso 1 1 calc R U . . .
H52B H 0.331095 0.473472 0.463360 0.037 Uiso 1 1 calc R U . . .
H52C H 0.409992 0.429484 0.499909 0.037 Uiso 1 1 calc R U . . .
C53 C 0.48872(5) 0.38668(6) 0.39796(7) 0.02269(19) Uani 1 1 d . . . . .
H53A H 0.508437 0.384868 0.350044 0.034 Uiso 1 1 calc R U . . .
H53B H 0.498358 0.334635 0.444393 0.034 Uiso 1 1 calc R U . . .
H53C H 0.514298 0.428197 0.402243 0.034 Uiso 1 1 calc R U . . .
C54 C 0.38712(6) 0.51569(6) 0.31775(6) 0.02195(19) Uani 1 1 d . . . . .
H54A H 0.409918 0.546329 0.338730 0.033 Uiso 1 1 calc R U . . .
H54B H 0.334772 0.535734 0.304050 0.033 Uiso 1 1 calc R U . . .
H54C H 0.417018 0.521675 0.270379 0.033 Uiso 1 1 calc R U . . .
C55 C 0.39234(5) 0.43420(6) 0.19250(6) 0.01947(17) Uani 1 1 d . . . . .
H55A H 0.395789 0.442312 0.138360 0.029 Uiso 1 1 calc R U . . .
H55B H 0.437202 0.402987 0.220110 0.029 Uiso 1 1 calc R U . . .
H55C H 0.390128 0.486251 0.191050 0.029 Uiso 1 1 calc R U . . .
C56 C 0.23296(6) 0.45314(6) 0.18845(6) 0.01972(17) Uani 1 1 d . . . . .
H56A H 0.246260 0.475324 0.131763 0.030 Uiso 1 1 calc R U . . .
H56B H 0.228960 0.496388 0.202135 0.030 Uiso 1 1 calc R U . . .
H56C H 0.184057 0.426967 0.201206 0.030 Uiso 1 1 calc R U . . .
C57 C 0.30656(6) 0.30917(6) 0.20725(6) 0.01886(17) Uani 1 1 d . . . . .
H57A H 0.257258 0.283600 0.221195 0.028 Uiso 1 1 calc R U . . .
H57B H 0.347138 0.268260 0.230876 0.028 Uiso 1 1 calc R U . . .
H57C H 0.315320 0.337451 0.149607 0.028 Uiso 1 1 calc R U . . .
C58 C 0.87267(5) 0.56496(6) 0.06430(6) 0.01756(16) Uani 1 1 d . . . . .
C59 C 0.84295(5) 0.50381(6) 0.14909(6) 0.01819(16) Uani 1 1 d . . . . .
C60 C 0.84551(6) 0.55061(7) -0.00058(7) 0.0252(2) Uani 1 1 d . . . . .
H60A H 0.790465 0.542921 0.007301 0.038 Uiso 1 1 calc R U . . .
H60B H 0.871831 0.502718 0.001686 0.038 Uiso 1 1 calc R U . . .
H60C H 0.856813 0.596981 -0.052342 0.038 Uiso 1 1 calc R U . . .
C61 C 0.95882(6) 0.57312(7) 0.05368(8) 0.0277(2) Uani 1 1 d . . . . .
H61A H 0.972557 0.613352 -0.000803 0.042 Uiso 1 1 calc R U . . .
H61B H 0.983569 0.521502 0.064694 0.042 Uiso 1 1 calc R U . . .
H61C H 0.975733 0.589768 0.090311 0.042 Uiso 1 1 calc R U . . .
C62 C 0.82705(7) 0.42140(6) 0.16046(8) 0.0278(2) Uani 1 1 d . . . . .
H62A H 0.805946 0.387947 0.214397 0.042 Uiso 1 1 calc R U . . .
H62B H 0.874592 0.396280 0.151781 0.042 Uiso 1 1 calc R U . . .
H62C H 0.790389 0.427013 0.122511 0.042 Uiso 1 1 calc R U . . .
C63 C 0.89263(7) 0.49556(7) 0.21383(7) 0.0281(2) Uani 1 1 d . . . . .
H63A H 0.902435 0.548832 0.205980 0.042 Uiso 1 1 calc R U . . .
H63B H 0.941074 0.468160 0.211413 0.042 Uiso 1 1 calc R U . . .
H63C H 0.866280 0.464399 0.265639 0.042 Uiso 1 1 calc R U . . .
C64 C 0.90451(5) 0.82016(6) 0.07812(6) 0.01850(17) Uani 1 1 d . . . . .
C65 C 0.90386(5) 0.76007(6) 0.16808(6) 0.01675(16) Uani 1 1 d . . . . .
C66 C 0.95305(6) 0.79160(8) 0.02715(8) 0.0309(2) Uani 1 1 d . . . . .
H66A H 0.938975 0.737445 0.041061 0.046 Uiso 1 1 calc R U . . .
H66B H 1.006973 0.791084 0.036402 0.046 Uiso 1 1 calc R U . . .
H66C H 0.944384 0.827902 -0.028759 0.046 Uiso 1 1 calc R U . . .
C67 C 0.92489(6) 0.90529(6) 0.05477(7) 0.0271(2) Uani 1 1 d . . . . .
H67A H 0.921026 0.939362 -0.002376 0.041 Uiso 1 1 calc R U . . .
H67B H 0.977104 0.905169 0.068790 0.041 Uiso 1 1 calc R U . . .
H67C H 0.889659 0.926064 0.082884 0.041 Uiso 1 1 calc R U . . .
C68 C 0.97531(6) 0.70666(7) 0.19552(8) 0.0283(2) Uani 1 1 d . . . . .
H68A H 0.969419 0.670089 0.252507 0.042 Uiso 1 1 calc R U . . .
H68B H 1.019330 0.739860 0.184405 0.042 Uiso 1 1 calc R U . . .
H68C H 0.983227 0.675612 0.167335 0.042 Uiso 1 1 calc R U . . .
C69 C 0.88543(6) 0.79953(7) 0.21978(7) 0.02363(19) Uani 1 1 d . . . . .
H69A H 0.839503 0.834112 0.202014 0.035 Uiso 1 1 calc R U . . .
H69B H 0.928193 0.831703 0.215651 0.035 Uiso 1 1 calc R U . . .
H69C H 0.876728 0.758141 0.274923 0.035 Uiso 1 1 calc R U . . .
C70 C 0.68838(6) 0.72584(6) 0.27496(6) 0.01819(16) Uani 1 1 d . . . . .
H70A H 0.675032 0.702656 0.331726 0.027 Uiso 1 1 calc R U . . .
H70B H 0.654916 0.772730 0.245673 0.027 Uiso 1 1 calc R U . . .
H70C H 0.741456 0.742002 0.264367 0.027 Uiso 1 1 calc R U . . .
C71 C 0.73578(7) 0.56800(6) 0.31060(6) 0.0243(2) Uani 1 1 d . . . . .
H71A H 0.789260 0.582831 0.299807 0.036 Uiso 1 1 calc R U . . .
H71B H 0.729793 0.521731 0.302864 0.036 Uiso 1 1 calc R U . . .
H71C H 0.720143 0.554280 0.365304 0.036 Uiso 1 1 calc R U . . .
C72 C 0.58148(6) 0.61925(7) 0.28790(6) 0.02282(19) Uani 1 1 d . . . . .
H72A H 0.573509 0.566674 0.293059 0.034 Uiso 1 1 calc R U . . .
H72B H 0.543364 0.658074 0.254152 0.034 Uiso 1 1 calc R U . . .
H72C H 0.576457 0.615609 0.340305 0.034 Uiso 1 1 calc R U . . .
C73 C 0.59030(6) 0.51582(6) 0.18089(6) 0.0237(2) Uani 1 1 d . . . . .
H73A H 0.560293 0.517077 0.225166 0.036 Uiso 1 1 calc R U . . .
H73B H 0.640811 0.491435 0.198078 0.036 Uiso 1 1 calc R U . . .
H73C H 0.564362 0.484223 0.163039 0.036 Uiso 1 1 calc R U . . .
C74 C 0.50065(5) 0.65270(6) 0.08595(7) 0.02191(19) Uani 1 1 d . . . . .
H74A H 0.497025 0.705176 0.038529 0.033 Uiso 1 1 calc R U . . .
H74B H 0.479873 0.657089 0.132239 0.033 Uiso 1 1 calc R U . . .
H74C H 0.471541 0.614319 0.079947 0.033 Uiso 1 1 calc R U . . .
C75 C 0.62181(6) 0.59158(6) 0.02059(6) 0.02249(19) Uani 1 1 d . . . . .
H75A H 0.575550 0.573405 0.010195 0.034 Uiso 1 1 calc R U . . .
H75B H 0.661138 0.548552 0.037131 0.034 Uiso 1 1 calc R U . . .
H75C H 0.640163 0.638515 -0.027634 0.034 Uiso 1 1 calc R U . . .
C76 C 0.61774(6) 0.80188(6) -0.08209(6) 0.02047(18) Uani 1 1 d . . . . .
H76A H 0.622810 0.847789 -0.135381 0.031 Uiso 1 1 calc R U . . .
H76B H 0.571723 0.809667 -0.054260 0.031 Uiso 1 1 calc R U . . .
H76C H 0.613985 0.752919 -0.085789 0.031 Uiso 1 1 calc R U . . .
C77 C 0.77765(6) 0.78306(6) -0.09180(6) 0.01997(17) Uani 1 1 d . . . . .
H77A H 0.771811 0.825734 -0.146292 0.030 Uiso 1 1 calc R U . . .
H77B H 0.775426 0.730897 -0.089516 0.030 Uiso 1 1 calc R U . . .
H77C H 0.826855 0.787158 -0.074078 0.030 Uiso 1 1 calc R U . . .
C78 C 0.70552(6) 0.89813(5) -0.05389(6) 0.01728(16) Uani 1 1 d . . . . .
H78A H 0.754042 0.907125 -0.038568 0.026 Uiso 1 1 calc R U . . .
H78B H 0.663350 0.912094 -0.026092 0.026 Uiso 1 1 calc R U . . .
H78C H 0.701540 0.931641 -0.111093 0.026 Uiso 1 1 calc R U . . .
B1 B 0.23181(5) -0.18515(6) 0.84819(6) 0.01243(15) Uani 1 1 d . . . . .
B2 B 0.33367(5) -0.15085(5) 0.90476(6) 0.01096(14) Uani 1 1 d . . . . .
B3 B 0.66692(5) 0.14643(5) 0.59065(6) 0.01161(15) Uani 1 1 d . . . . .
B4 B 0.77547(5) 0.16999(6) 0.64871(6) 0.01223(15) Uani 1 1 d . . . . .
B5 B 0.21691(5) 0.38422(6) 0.39491(6) 0.01208(15) Uani 1 1 d . . . . .
B6 B 0.20999(5) 0.26067(6) 0.37781(6) 0.01159(15) Uani 1 1 d . . . . .
B7 B 0.77358(5) 0.62392(6) 0.10676(6) 0.01224(15) Uani 1 1 d . . . . .
B8 B 0.79247(5) 0.75005(6) 0.11636(6) 0.01236(15) Uani 1 1 d . . . . .
O1 O 0.15521(4) -0.18734(4) 0.87280(4) 0.01562(12) Uani 1 1 d . . . . .
O2 O 0.24223(4) -0.13302(4) 0.76778(4) 0.01449(11) Uani 1 1 d . . . . .
O3 O 0.28593(3) -0.08581(4) 0.89275(4) 0.01326(11) Uani 1 1 d . . . . .
O4 O 0.40835(3) -0.13644(4) 0.91150(4) 0.01373(11) Uani 1 1 d . . . . .
O5 O 0.63755(4) 0.07569(4) 0.65084(4) 0.01535(12) Uani 1 1 d . . . . .
O6 O 0.67259(4) 0.14570(4) 0.51922(4) 0.01571(12) Uani 1 1 d . . . . .
O7 O 0.80824(4) 0.17494(4) 0.70934(4) 0.01789(12) Uani 1 1 d . . . . .
O8 O 0.81690(4) 0.11564(4) 0.63098(4) 0.01451(11) Uani 1 1 d . . . . .
O9 O 0.15768(4) 0.35778(4) 0.45315(4) 0.01646(12) Uani 1 1 d . . . . .
O10 O 0.20906(4) 0.46693(4) 0.34758(4) 0.01661(12) Uani 1 1 d . . . . .
O11 O 0.18329(4) 0.18597(4) 0.43385(4) 0.01789(13) Uani 1 1 d . . . . .
O12 O 0.15723(4) 0.29738(4) 0.31867(4) 0.01458(11) Uani 1 1 d . . . . .
O13 O 0.83719(4) 0.63994(4) 0.05451(4) 0.01602(12) Uani 1 1 d . . . . .
O14 O 0.77108(4) 0.54187(4) 0.15835(4) 0.01606(12) Uani 1 1 d . . . . .
O15 O 0.82600(4) 0.82087(4) 0.06049(4) 0.01789(13) Uani 1 1 d . . . . .
O16 O 0.84117(4) 0.70971(4) 0.17897(4) 0.01529(12) Uani 1 1 d . . . . .
P1 P 0.23165(2) -0.28163(2) 1.03071(2) 0.01217(4) Uani 1 1 d . . . . .
P2 P 0.39156(2) -0.24310(2) 0.81546(2) 0.01259(4) Uani 1 1 d . . . . .
P3 P 0.62118(2) 0.19648(2) 0.71825(2) 0.01175(4) Uani 1 1 d . . . . .
P4 P 0.75375(2) 0.29914(2) 0.47609(2) 0.01334(4) Uani 1 1 d . . . . .
P5 P 0.31021(2) 0.22192(2) 0.51421(2) 0.01126(4) Uani 1 1 d . . . . .
P6 P 0.38649(2) 0.40963(2) 0.39276(2) 0.01252(4) Uani 1 1 d . . . . .
P7 P 0.30650(2) 0.38028(2) 0.24459(2) 0.01234(4) Uani 1 1 d . . . . .
P8 P 0.67676(2) 0.65169(2) 0.24353(2) 0.01280(4) Uani 1 1 d . . . . .
P9 P 0.60046(2) 0.61822(2) 0.09923(2) 0.01229(4) Uani 1 1 d . . . . .
P10 P 0.70114(2) 0.79306(2) -0.02768(2) 0.01163(4) Uani 1 1 d . . . . .
Cl1 Cl 0.32569(2) -0.40373(2) 0.97621(2) 0.02102(4) Uani 1 1 d . . . . .
Cl2 Cl 0.61825(2) 0.37177(2) 0.55457(2) 0.02425(5) Uani 1 1 d . . . . .
Cl3 Cl 0.42302(2) 0.24036(2) 0.36286(2) 0.01643(4) Uani 1 1 d . . . . .
Cl4 Cl 0.58453(2) 0.80124(2) 0.10819(2) 0.01465(3) Uani 1 1 d . . . . .
Rh1 Rh 0.30887(2) -0.25877(2) 0.92022(2) 0.00940(1) Uani 1 1 d . . . . .
Rh2 Rh 0.68724(2) 0.24389(2) 0.59737(2) 0.00969(1) Uani 1 1 d . . . . .
Rh3 Rh 0.30509(2) 0.31725(2) 0.38160(2) 0.00825(1) Uani 1 1 d . . . . .
Rh4 Rh 0.69182(2) 0.70430(2) 0.10751(2) 0.00851(1) 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
C1 O1 1.4507(11) . ?
C1 C4 1.5192(13) . ?
C1 C3 1.5296(14) . ?
C1 C2 1.5615(13) . ?
C2 O2 1.4518(10) . ?
C2 C6 1.5172(13) . ?
C2 C5 1.5277(13) . ?
C7 O3 1.4577(10) . ?
C7 C9 1.5149(13) . ?
C7 C10 1.5247(13) . ?
C7 C8 1.5533(12) . ?
C8 O4 1.4634(10) . ?
C8 C12 1.5200(13) . ?
C8 C11 1.5216(13) . ?
C13 P1 1.8178(9) . ?
C14 P1 1.8218(10) . ?
C15 P1 1.8204(9) . ?
C16 P2 1.8132(10) . ?
C17 P2 1.8145(10) . ?
C18 P2 1.8159(9) . ?
C19 O5 1.4612(10) . ?
C19 C21 1.5207(13) . ?
C19 C22 1.5219(13) . ?
C19 C20 1.5595(13) . ?
C20 O6 1.4588(10) . ?
C20 C24 1.5183(13) . ?
C20 C23 1.5236(13) . ?
C25 O7 1.4550(11) . ?
C25 C27 1.5189(14) . ?
C25 C28 1.5295(15) . ?
C25 C26 1.5588(13) . ?
C26 O8 1.4543(10) . ?
C26 C30 1.5194(13) . ?
C26 C29 1.5207(13) . ?
C31 P3 1.8136(9) . ?
C32 P3 1.8157(9) . ?
C33 P3 1.8162(9) . ?
C34 P4 1.8219(10) . ?
C35 P4 1.8183(11) . ?
C36 P4 1.8164(9) . ?
C37 O9 1.4511(11) . ?
C37 C40 1.5220(15) . ?
C37 C39 1.5272(15) . ?
C37 C38 1.5518(15) . ?
C38 O10 1.4553(11) . ?
C38 C42 1.5224(14) . ?
C38 C41 1.5252(15) . ?
C43 O11 1.4523(11) . ?
C43 C45 1.5187(15) . ?
C43 C46 1.5228(14) . ?
C43 C44 1.5478(13) . ?
C44 O12 1.4493(11) . ?
C44 C48 1.5216(13) . ?
C44 C47 1.5238(14) . ?
C49 P5 1.8210(9) . ?
C50 P5 1.8239(10) . ?
C51 P5 1.8273(9) . ?
C52 P6 1.8403(10) . ?
C53 P6 1.8236(10) . ?
C54 P6 1.8342(10) . ?
C55 P7 1.8249(9) . ?
C56 P7 1.8193(10) . ?
C57 P7 1.8237(9) . ?
C58 O13 1.4533(11) . ?
C58 C61 1.5244(14) . ?
C58 C60 1.5280(14) . ?
C58 C59 1.5559(14) . ?
C59 O14 1.4584(11) . ?
C59 C62 1.5246(14) . ?
C59 C63 1.5269(14) . ?
C64 O15 1.4498(11) . ?
C64 C67 1.5243(14) . ?
C64 C66 1.5249(15) . ?
C64 C65 1.5529(14) . ?
C65 O16 1.4514(11) . ?
C65 C68 1.5211(14) . ?
C65 C69 1.5244(14) . ?
C70 P8 1.8222(9) . ?
C71 P8 1.8165(10) . ?
C72 P8 1.8269(10) . ?
C73 P9 1.8342(10) . ?
C74 P9 1.8284(10) . ?
C75 P9 1.8315(10) . ?
C76 P10 1.8289(10) . ?
C77 P10 1.8220(10) . ?
C78 P10 1.8234(9) . ?
B1 O2 1.3875(12) . ?
B1 O1 1.3912(12) . ?
B1 Rh1 1.9767(9) . ?
B2 O3 1.3833(11) . ?
B2 O4 1.3926(11) . ?
B2 Rh1 2.0108(9) . ?
B3 O6 1.3858(11) . ?
B3 O5 1.3877(11) . ?
B3 Rh2 1.9884(9) . ?
B4 O8 1.3892(11) . ?
B4 O7 1.3957(11) . ?
B4 Rh2 1.9961(9) . ?
B5 O10 1.3939(11) . ?
B5 O9 1.3953(12) . ?
B5 Rh3 2.0245(9) . ?
B6 O11 1.3950(11) . ?
B6 O12 1.4039(11) . ?
B6 Rh3 2.0825(9) . ?
B7 O13 1.3920(12) . ?
B7 O14 1.3938(11) . ?
B7 Rh4 2.0365(9) . ?
B8 O15 1.3928(12) . ?
B8 O16 1.4041(11) . ?
B8 Rh4 2.0866(9) . ?
P1 Rh1 2.3075(2) . ?
P2 Rh1 2.3070(2) . ?
P3 Rh2 2.3030(2) . ?
P4 Rh2 2.3076(2) . ?
P5 Rh3 2.3235(2) . ?
P6 Rh3 2.4496(2) . ?
P7 Rh3 2.3205(2) . ?
P8 Rh4 2.3183(2) . ?
P9 Rh4 2.4488(2) . ?
P10 Rh4 2.3281(2) . ?
Cl1 Rh1 2.4425(2) . ?
Cl2 Rh2 2.4341(2) . ?
Cl3 Rh3 2.5655(2) . ?
Cl4 Rh4 2.5577(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
O1 C1 C4 108.45(8) . . ?
O1 C1 C3 106.67(7) . . ?
C4 C1 C3 110.53(8) . . ?
O1 C1 C2 102.60(7) . . ?
C4 C1 C2 114.50(8) . . ?
C3 C1 C2 113.39(8) . . ?
O2 C2 C6 108.49(7) . . ?
O2 C2 C5 106.27(8) . . ?
C6 C2 C5 109.82(8) . . ?
O2 C2 C1 102.69(7) . . ?
C6 C2 C1 115.17(8) . . ?
C5 C2 C1 113.66(8) . . ?
O3 C7 C9 108.90(7) . . ?
O3 C7 C10 107.07(7) . . ?
C9 C7 C10 109.77(8) . . ?
O3 C7 C8 101.78(6) . . ?
C9 C7 C8 115.25(7) . . ?
C10 C7 C8 113.39(8) . . ?
O4 C8 C12 109.24(7) . . ?
O4 C8 C11 107.34(7) . . ?
C12 C8 C11 109.59(8) . . ?
O4 C8 C7 102.30(6) . . ?
C12 C8 C7 114.58(7) . . ?
C11 C8 C7 113.27(8) . . ?
O5 C19 C21 108.26(7) . . ?
O5 C19 C22 106.89(7) . . ?
C21 C19 C22 110.07(8) . . ?
O5 C19 C20 102.40(6) . . ?
C21 C19 C20 115.20(8) . . ?
C22 C19 C20 113.30(8) . . ?
O6 C20 C24 107.94(7) . . ?
O6 C20 C23 106.77(7) . . ?
C24 C20 C23 110.65(8) . . ?
O6 C20 C19 102.51(6) . . ?
C24 C20 C19 115.43(8) . . ?
C23 C20 C19 112.75(8) . . ?
O7 C25 C27 108.51(8) . . ?
O7 C25 C28 106.88(8) . . ?
C27 C25 C28 110.79(8) . . ?
O7 C25 C26 102.19(7) . . ?
C27 C25 C26 114.99(8) . . ?
C28 C25 C26 112.75(8) . . ?
O8 C26 C30 108.06(7) . . ?
O8 C26 C29 107.25(7) . . ?
C30 C26 C29 110.25(8) . . ?
O8 C26 C25 101.74(7) . . ?
C30 C26 C25 115.09(8) . . ?
C29 C26 C25 113.67(8) . . ?
O9 C37 C40 108.75(8) . . ?
O9 C37 C39 107.02(8) . . ?
C40 C37 C39 109.22(9) . . ?
O9 C37 C38 102.48(7) . . ?
C40 C37 C38 114.85(9) . . ?
C39 C37 C38 113.93(9) . . ?
O10 C38 C42 108.47(9) . . ?
O10 C38 C41 106.71(8) . . ?
C42 C38 C41 110.40(9) . . ?
O10 C38 C37 102.28(7) . . ?
C42 C38 C37 115.03(9) . . ?
C41 C38 C37 113.21(9) . . ?
O11 C43 C45 106.70(8) . . ?
O11 C43 C46 109.18(8) . . ?
C45 C43 C46 109.67(9) . . ?
O11 C43 C44 102.00(7) . . ?
C45 C43 C44 113.47(9) . . ?
C46 C43 C44 115.15(9) . . ?
O12 C44 C48 108.32(8) . . ?
O12 C44 C47 107.69(8) . . ?
C48 C44 C47 109.87(9) . . ?
O12 C44 C43 102.06(7) . . ?
C48 C44 C43 115.29(8) . . ?
C47 C44 C43 112.98(9) . . ?
O13 C58 C61 108.74(8) . . ?
O13 C58 C60 107.55(8) . . ?
C61 C58 C60 109.06(9) . . ?
O13 C58 C59 102.42(7) . . ?
C61 C58 C59 114.76(9) . . ?
C60 C58 C59 113.79(8) . . ?
O14 C59 C62 108.70(8) . . ?
O14 C59 C63 106.38(8) . . ?
C62 C59 C63 110.17(9) . . ?
O14 C59 C58 102.36(7) . . ?
C62 C59 C58 115.03(9) . . ?
C63 C59 C58 113.45(9) . . ?
O15 C64 C67 108.74(8) . . ?
O15 C64 C66 106.53(8) . . ?
C67 C64 C66 109.38(9) . . ?
O15 C64 C65 102.25(7) . . ?
C67 C64 C65 115.33(8) . . ?
C66 C64 C65 113.91(9) . . ?
O16 C65 C68 107.97(8) . . ?
O16 C65 C69 107.87(8) . . ?
C68 C65 C69 109.42(8) . . ?
O16 C65 C64 102.49(7) . . ?
C68 C65 C64 115.12(9) . . ?
C69 C65 C64 113.39(8) . . ?
O2 B1 O1 110.83(7) . . ?
O2 B1 Rh1 127.30(7) . . ?
O1 B1 Rh1 121.46(7) . . ?
O3 B2 O4 110.78(7) . . ?
O3 B2 Rh1 129.86(6) . . ?
O4 B2 Rh1 119.21(6) . . ?
O6 B3 O5 110.92(7) . . ?
O6 B3 Rh2 121.72(6) . . ?
O5 B3 Rh2 126.94(7) . . ?
O8 B4 O7 110.26(7) . . ?
O8 B4 Rh2 131.20(7) . . ?
O7 B4 Rh2 118.31(6) . . ?
O10 B5 O9 109.34(7) . . ?
O10 B5 Rh3 123.57(7) . . ?
O9 B5 Rh3 127.02(6) . . ?
O11 B6 O12 108.23(7) . . ?
O11 B6 Rh3 128.12(6) . . ?
O12 B6 Rh3 123.42(6) . . ?
O13 B7 O14 109.62(7) . . ?
O13 B7 Rh4 126.93(7) . . ?
O14 B7 Rh4 123.39(7) . . ?
O15 B8 O16 108.34(7) . . ?
O15 B8 Rh4 127.20(7) . . ?
O16 B8 Rh4 124.29(6) . . ?
B1 O1 C1 108.37(7) . . ?
B1 O2 C2 108.48(7) . . ?
B2 O3 C7 108.37(6) . . ?
B2 O4 C8 107.43(6) . . ?
B3 O5 C19 108.49(7) . . ?
B3 O6 C20 108.32(7) . . ?
B4 O7 C25 107.81(7) . . ?
B4 O8 C26 108.50(7) . . ?
B5 O9 C37 109.15(7) . . ?
B5 O10 C38 108.97(7) . . ?
B6 O11 C43 109.21(7) . . ?
B6 O12 C44 109.51(7) . . ?
B7 O13 C58 109.32(7) . . ?
B7 O14 C59 108.86(7) . . ?
B8 O15 C64 109.88(7) . . ?
B8 O16 C65 109.74(7) . . ?
C13 P1 C15 104.14(5) . . ?
C13 P1 C14 102.36(5) . . ?
C15 P1 C14 101.89(5) . . ?
C13 P1 Rh1 113.75(3) . . ?
C15 P1 Rh1 110.07(3) . . ?
C14 P1 Rh1 122.60(3) . . ?
C16 P2 C17 101.75(5) . . ?
C16 P2 C18 103.07(5) . . ?
C17 P2 C18 103.08(5) . . ?
C16 P2 Rh1 110.09(4) . . ?
C17 P2 Rh1 121.27(3) . . ?
C18 P2 Rh1 115.35(4) . . ?
C31 P3 C32 103.48(5) . . ?
C31 P3 C33 103.96(5) . . ?
C32 P3 C33 101.56(5) . . ?
C31 P3 Rh2 112.75(3) . . ?
C32 P3 Rh2 121.10(3) . . ?
C33 P3 Rh2 112.11(4) . . ?
C36 P4 C35 102.54(5) . . ?
C36 P4 C34 104.20(5) . . ?
C35 P4 C34 101.85(5) . . ?
C36 P4 Rh2 113.81(3) . . ?
C35 P4 Rh2 122.69(4) . . ?
C34 P4 Rh2 109.73(4) . . ?
C49 P5 C50 102.15(5) . . ?
C49 P5 C51 97.71(4) . . ?
C50 P5 C51 101.97(5) . . ?
C49 P5 Rh3 113.87(3) . . ?
C50 P5 Rh3 121.69(3) . . ?
C51 P5 Rh3 115.93(3) . . ?
C53 P6 C54 99.72(5) . . ?
C53 P6 C52 103.02(5) . . ?
C54 P6 C52 97.14(5) . . ?
C53 P6 Rh3 117.96(4) . . ?
C54 P6 Rh3 120.59(3) . . ?
C52 P6 Rh3 114.92(3) . . ?
C56 P7 C57 101.84(5) . . ?
C56 P7 C55 100.90(5) . . ?
C57 P7 C55 100.37(5) . . ?
C56 P7 Rh3 122.58(3) . . ?
C57 P7 Rh3 112.29(3) . . ?
C55 P7 Rh3 115.76(3) . . ?
C71 P8 C70 102.04(5) . . ?
C71 P8 C72 101.45(5) . . ?
C70 P8 C72 99.28(5) . . ?
C71 P8 Rh4 121.92(4) . . ?
C70 P8 Rh4 112.68(3) . . ?
C72 P8 Rh4 116.24(4) . . ?
C74 P9 C75 102.75(5) . . ?
C74 P9 C73 100.69(5) . . ?
C75 P9 C73 96.79(5) . . ?
C74 P9 Rh4 118.39(3) . . ?
C75 P9 Rh4 115.65(4) . . ?
C73 P9 Rh4 119.08(4) . . ?
C77 P10 C78 101.95(5) . . ?
C77 P10 C76 101.10(5) . . ?
C78 P10 C76 97.94(4) . . ?
C77 P10 Rh4 121.61(3) . . ?
C78 P10 Rh4 114.93(3) . . ?
C76 P10 Rh4 115.73(3) . . ?
B1 Rh1 B2 76.07(4) . . ?
B1 Rh1 P2 91.79(3) . . ?
B2 Rh1 P2 91.24(3) . . ?
B1 Rh1 P1 92.12(3) . . ?
B2 Rh1 P1 90.40(3) . . ?
P2 Rh1 P1 176.025(9) . . ?
B1 Rh1 Cl1 129.33(3) . . ?
B2 Rh1 Cl1 154.58(3) . . ?
P2 Rh1 Cl1 89.066(9) . . ?
P1 Rh1 Cl1 87.902(8) . . ?
B3 Rh2 B4 76.55(4) . . ?
B3 Rh2 P3 91.75(3) . . ?
B4 Rh2 P3 90.33(3) . . ?
B3 Rh2 P4 91.85(3) . . ?
B4 Rh2 P4 91.09(3) . . ?
P3 Rh2 P4 176.344(9) . . ?
B3 Rh2 Cl2 132.71(3) . . ?
B4 Rh2 Cl2 150.74(3) . . ?
P3 Rh2 Cl2 88.702(9) . . ?
P4 Rh2 Cl2 88.409(9) . . ?
B5 Rh3 B6 76.81(4) . . ?
B5 Rh3 P7 95.75(3) . . ?
B6 Rh3 P7 85.04(3) . . ?
B5 Rh3 P5 96.84(3) . . ?
B6 Rh3 P5 87.58(3) . . ?
P7 Rh3 P5 163.549(8) . . ?
B5 Rh3 P6 85.59(3) . . ?
B6 Rh3 P6 162.38(3) . . ?
P7 Rh3 P6 97.507(8) . . ?
P5 Rh3 P6 93.979(8) . . ?
B5 Rh3 Cl3 175.96(3) . . ?
B6 Rh3 Cl3 107.12(3) . . ?
P7 Rh3 Cl3 83.753(8) . . ?
P5 Rh3 Cl3 84.412(8) . . ?
P6 Rh3 Cl3 90.495(8) . . ?
B7 Rh4 B8 76.51(4) . . ?
B7 Rh4 P8 97.26(3) . . ?
B8 Rh4 P8 85.60(3) . . ?
B7 Rh4 P10 96.61(3) . . ?
B8 Rh4 P10 87.62(3) . . ?
P8 Rh4 P10 162.686(8) . . ?
B7 Rh4 P9 86.18(3) . . ?
B8 Rh4 P9 162.66(3) . . ?
P8 Rh4 P9 95.698(8) . . ?
P10 Rh4 P9 95.511(8) . . ?
B7 Rh4 Cl4 177.37(3) . . ?
B8 Rh4 Cl4 106.12(3) . . ?
P8 Rh4 Cl4 82.940(8) . . ?
P10 Rh4 Cl4 83.675(8) . . ?
P9 Rh4 Cl4 91.189(7) . . ?

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
O1 C1 C2 O2 -26.02(8) . . . . ?
C4 C1 C2 O2 -143.29(8) . . . . ?
C3 C1 C2 O2 88.62(8) . . . . ?
O1 C1 C2 C6 -143.73(8) . . . . ?
C4 C1 C2 C6 99.00(10) . . . . ?
C3 C1 C2 C6 -29.09(10) . . . . ?
O1 C1 C2 C5 88.32(9) . . . . ?
C4 C1 C2 C5 -28.95(11) . . . . ?
C3 C1 C2 C5 -157.04(8) . . . . ?
O3 C7 C8 O4 29.87(8) . . . . ?
C9 C7 C8 O4 147.53(7) . . . . ?
C10 C7 C8 O4 -84.77(8) . . . . ?
O3 C7 C8 C12 147.95(7) . . . . ?
C9 C7 C8 C12 -94.39(10) . . . . ?
C10 C7 C8 C12 33.31(10) . . . . ?
O3 C7 C8 C11 -85.33(8) . . . . ?
C9 C7 C8 C11 32.33(10) . . . . ?
C10 C7 C8 C11 160.03(8) . . . . ?
O5 C19 C20 O6 -26.51(8) . . . . ?
C21 C19 C20 O6 -143.76(7) . . . . ?
C22 C19 C20 O6 88.24(8) . . . . ?
O5 C19 C20 C24 -143.56(8) . . . . ?
C21 C19 C20 C24 99.18(9) . . . . ?
C22 C19 C20 C24 -28.82(11) . . . . ?
O5 C19 C20 C23 87.92(8) . . . . ?
C21 C19 C20 C23 -29.33(10) . . . . ?
C22 C19 C20 C23 -157.33(8) . . . . ?
O7 C25 C26 O8 30.14(8) . . . . ?
C27 C25 C26 O8 147.45(8) . . . . ?
C28 C25 C26 O8 -84.23(9) . . . . ?
O7 C25 C26 C30 146.68(8) . . . . ?
C27 C25 C26 C30 -96.00(10) . . . . ?
C28 C25 C26 C30 32.31(11) . . . . ?
O7 C25 C26 C29 -84.81(9) . . . . ?
C27 C25 C26 C29 32.51(11) . . . . ?
C28 C25 C26 C29 160.82(8) . . . . ?
O9 C37 C38 O10 -27.27(9) . . . . ?
C40 C37 C38 O10 -144.99(8) . . . . ?
C39 C37 C38 O10 87.96(9) . . . . ?
O9 C37 C38 C42 -144.62(9) . . . . ?
C40 C37 C38 C42 97.65(11) . . . . ?
C39 C37 C38 C42 -29.39(12) . . . . ?
O9 C37 C38 C41 87.15(9) . . . . ?
C40 C37 C38 C41 -30.57(12) . . . . ?
C39 C37 C38 C41 -157.62(9) . . . . ?
O11 C43 C44 O12 -29.12(9) . . . . ?
C45 C43 C44 O12 85.25(9) . . . . ?
C46 C43 C44 O12 -147.21(8) . . . . ?
O11 C43 C44 C48 -146.28(8) . . . . ?
C45 C43 C44 C48 -31.92(11) . . . . ?
C46 C43 C44 C48 95.63(11) . . . . ?
O11 C43 C44 C47 86.23(9) . . . . ?
C45 C43 C44 C47 -159.41(8) . . . . ?
C46 C43 C44 C47 -31.87(11) . . . . ?
O13 C58 C59 O14 26.58(9) . . . . ?
C61 C58 C59 O14 144.22(8) . . . . ?
C60 C58 C59 O14 -89.17(9) . . . . ?
O13 C58 C59 C62 144.26(8) . . . . ?
C61 C58 C59 C62 -98.10(10) . . . . ?
C60 C58 C59 C62 28.51(12) . . . . ?
O13 C58 C59 C63 -87.61(9) . . . . ?
C61 C58 C59 C63 30.02(11) . . . . ?
C60 C58 C59 C63 156.63(8) . . . . ?
O15 C64 C65 O16 26.23(9) . . . . ?
C67 C64 C65 O16 144.03(8) . . . . ?
C66 C64 C65 O16 -88.27(9) . . . . ?
O15 C64 C65 C68 143.17(8) . . . . ?
C67 C64 C65 C68 -99.03(11) . . . . ?
C66 C64 C65 C68 28.67(11) . . . . ?
O15 C64 C65 C69 -89.76(9) . . . . ?
C67 C64 C65 C69 28.04(11) . . . . ?
C66 C64 C65 C69 155.74(8) . . . . ?
O2 B1 O1 C1 -9.83(10) . . . . ?
Rh1 B1 O1 C1 176.96(6) . . . . ?
C4 C1 O1 B1 143.65(8) . . . . ?
C3 C1 O1 B1 -97.29(9) . . . . ?
C2 C1 O1 B1 22.15(9) . . . . ?
O1 B1 O2 C2 -8.36(10) . . . . ?
Rh1 B1 O2 C2 164.36(7) . . . . ?
C6 C2 O2 B1 143.66(8) . . . . ?
C5 C2 O2 B1 -98.30(8) . . . . ?
C1 C2 O2 B1 21.31(9) . . . . ?
O4 B2 O3 C7 10.14(10) . . . . ?
Rh1 B2 O3 C7 -174.40(7) . . . . ?
C9 C7 O3 B2 -147.04(8) . . . . ?
C10 C7 O3 B2 94.33(8) . . . . ?
C8 C7 O3 B2 -24.90(8) . . . . ?
O3 B2 O4 C8 10.60(10) . . . . ?
Rh1 B2 O4 C8 -165.40(6) . . . . ?
C12 C8 O4 B2 -146.98(8) . . . . ?
C11 C8 O4 B2 94.28(8) . . . . ?
C7 C8 O4 B2 -25.17(9) . . . . ?
O6 B3 O5 C19 -7.83(10) . . . . ?
Rh2 B3 O5 C19 164.77(6) . . . . ?
C21 C19 O5 B3 143.51(8) . . . . ?
C22 C19 O5 B3 -97.94(9) . . . . ?
C20 C19 O5 B3 21.40(9) . . . . ?
O5 B3 O6 C20 -10.71(10) . . . . ?
Rh2 B3 O6 C20 176.25(6) . . . . ?
C24 C20 O6 B3 145.40(8) . . . . ?
C23 C20 O6 B3 -95.60(9) . . . . ?
C19 C20 O6 B3 23.12(9) . . . . ?
O8 B4 O7 C25 11.28(10) . . . . ?
Rh2 B4 O7 C25 -163.88(6) . . . . ?
C27 C25 O7 B4 -147.57(8) . . . . ?
C28 C25 O7 B4 92.91(9) . . . . ?
C26 C25 O7 B4 -25.70(9) . . . . ?
O7 B4 O8 C26 9.76(10) . . . . ?
Rh2 B4 O8 C26 -175.91(7) . . . . ?
C30 C26 O8 B4 -146.33(8) . . . . ?
C29 C26 O8 B4 94.82(9) . . . . ?
C25 C26 O8 B4 -24.77(9) . . . . ?
O10 B5 O9 C37 -8.70(10) . . . . ?
Rh3 B5 O9 C37 168.21(7) . . . . ?
C40 C37 O9 B5 144.51(9) . . . . ?
C39 C37 O9 B5 -97.63(9) . . . . ?
C38 C37 O9 B5 22.52(9) . . . . ?
O9 B5 O10 C38 -10.43(10) . . . . ?
Rh3 B5 O10 C38 172.54(6) . . . . ?
C42 C38 O10 B5 145.45(9) . . . . ?
C41 C38 O10 B5 -95.61(10) . . . . ?
C37 C38 O10 B5 23.50(9) . . . . ?
O12 B6 O11 C43 -12.46(10) . . . . ?
Rh3 B6 O11 C43 162.12(7) . . . . ?
C45 C43 O11 B6 -93.24(9) . . . . ?
C46 C43 O11 B6 148.31(9) . . . . ?
C44 C43 O11 B6 26.03(9) . . . . ?
O11 B6 O12 C44 -8.03(10) . . . . ?
Rh3 B6 O12 C44 177.08(6) . . . . ?
C48 C44 O12 B6 145.42(8) . . . . ?
C47 C44 O12 B6 -95.80(9) . . . . ?
C43 C44 O12 B6 23.35(9) . . . . ?
O14 B7 O13 C58 8.19(10) . . . . ?
Rh4 B7 O13 C58 -168.99(7) . . . . ?
C61 C58 O13 B7 -143.63(9) . . . . ?
C60 C58 O13 B7 98.40(9) . . . . ?
C59 C58 O13 B7 -21.79(9) . . . . ?
O13 B7 O14 C59 10.50(10) . . . . ?
Rh4 B7 O14 C59 -172.21(6) . . . . ?
C62 C59 O14 B7 -145.22(9) . . . . ?
C63 C59 O14 B7 96.17(9) . . . . ?
C58 C59 O14 B7 -23.11(9) . . . . ?
O16 B8 O15 C64 11.66(10) . . . . ?
Rh4 B8 O15 C64 -163.74(7) . . . . ?
C67 C64 O15 B8 -146.13(9) . . . . ?
C66 C64 O15 B8 96.08(10) . . . . ?
C65 C64 O15 B8 -23.73(10) . . . . ?
O15 B8 O16 C65 6.92(10) . . . . ?
Rh4 B8 O16 C65 -177.52(6) . . . . ?
C68 C65 O16 B8 -142.80(9) . . . . ?
C69 C65 O16 B8 99.05(9) . . . . ?
C64 C65 O16 B8 -20.86(9) . . . . ?

_refine_diff_density_max         0.964
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_wo101wo
_database_code_depnum_ccdc_archive 'CCDC 2129871'
loop_
_audit_author_name
_audit_author_address
'Christian Kleeberg'
;Technische Universitaet Braunschweig, Institut fuer Anorganische und Analytische Chemie
Germany
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H51 B2 Cl O4 P3 Rh, C7 H8'
_chemical_formula_sum            'C28 H59 B2 Cl O4 P3 Rh'
_chemical_formula_weight         712.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.6373(2)
_cell_length_b                   9.77840(10)
_cell_length_c                   22.3405(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1230(10)
_cell_angle_gamma                90
_cell_volume                     7129.74(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    569728
_cell_measurement_theta_min      2.7720
_cell_measurement_theta_max      38.2590

_exptl_crystal_description       cuboid
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_min  0.78992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

 Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_crystal_recrystallization_method 
;
 From a solution in toluene layered with n-pentane at -40°C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a Hampton
 loop and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 89 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposed for 5 s. Nominal crystal to detector distance 32 mm.
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_reflns_number            1237740
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         38.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19482
_reflns_number_gt                17697
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip. The diethylether methyl goups were treated as
 ridig bodies.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.5566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19482
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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
C1 C 0.45342(2) 0.82706(7) 0.38828(3) 0.01418(10) Uani 1 1 d . . . . .
C2 C 0.47080(2) 0.67968(7) 0.38794(3) 0.01276(9) Uani 1 1 d . . . . .
C3 C 0.46111(2) 0.90246(8) 0.32965(4) 0.02315(14) Uani 1 1 d . . . . .
H3A H 0.452558 0.844747 0.296010 0.035 Uiso 1 1 calc R U . . .
H3B H 0.490371 0.923339 0.326070 0.035 Uiso 1 1 calc R U . . .
H3C H 0.445351 0.987758 0.329189 0.035 Uiso 1 1 calc R U . . .
C4 C 0.46684(2) 0.91535(8) 0.44080(4) 0.02352(14) Uani 1 1 d . . . . .
H4A H 0.453167 1.004425 0.438478 0.035 Uiso 1 1 calc R U . . .
H4B H 0.496595 0.928455 0.439389 0.035 Uiso 1 1 calc R U . . .
H4C H 0.459422 0.870094 0.478384 0.035 Uiso 1 1 calc R U . . .
C5 C 0.50950(2) 0.66101(9) 0.35097(3) 0.02037(12) Uani 1 1 d . . . . .
H5A H 0.518418 0.565450 0.353235 0.031 Uiso 1 1 calc R U . . .
H5B H 0.531157 0.720491 0.366689 0.031 Uiso 1 1 calc R U . . .
H5C H 0.503835 0.685053 0.309178 0.031 Uiso 1 1 calc R U . . .
C6 C 0.47686(2) 0.62087(8) 0.45037(3) 0.02025(12) Uani 1 1 d . . . . .
H6A H 0.451891 0.634639 0.473906 0.030 Uiso 1 1 calc R U . . .
H6B H 0.499860 0.667272 0.470003 0.030 Uiso 1 1 calc R U . . .
H6C H 0.482729 0.522818 0.447425 0.030 Uiso 1 1 calc R U . . .
C7 C 0.36207(2) 0.48170(7) 0.52719(3) 0.01351(9) Uani 1 1 d . . . . .
C8 C 0.35479(2) 0.34140(7) 0.49585(3) 0.01466(10) Uani 1 1 d . . . . .
C9 C 0.32454(2) 0.53718(8) 0.55985(3) 0.02109(13) Uani 1 1 d . . . . .
H9A H 0.329766 0.631557 0.572500 0.032 Uiso 1 1 calc R U . . .
H9B H 0.318971 0.480502 0.595078 0.032 Uiso 1 1 calc R U . . .
H9C H 0.300807 0.535101 0.532923 0.032 Uiso 1 1 calc R U . . .
C10 C 0.39841(2) 0.48289(9) 0.56983(3) 0.02112(13) Uani 1 1 d . . . . .
H10A H 0.423559 0.463192 0.547539 0.032 Uiso 1 1 calc R U . . .
H10B H 0.394464 0.413147 0.600786 0.032 Uiso 1 1 calc R U . . .
H10C H 0.400651 0.573110 0.588659 0.032 Uiso 1 1 calc R U . . .
C11 C 0.39376(3) 0.25678(8) 0.48845(4) 0.02351(14) Uani 1 1 d . . . . .
H11A H 0.388112 0.178244 0.462457 0.035 Uiso 1 1 calc R U . . .
H11B H 0.402984 0.224268 0.527723 0.035 Uiso 1 1 calc R U . . .
H11C H 0.415189 0.313496 0.470418 0.035 Uiso 1 1 calc R U . . .
C12 C 0.32138(3) 0.25446(8) 0.52445(4) 0.02371(14) Uani 1 1 d . . . . .
H12A H 0.295353 0.304380 0.523439 0.036 Uiso 1 1 calc R U . . .
H12B H 0.328800 0.234520 0.566075 0.036 Uiso 1 1 calc R U . . .
H12C H 0.318515 0.168573 0.502227 0.036 Uiso 1 1 calc R U . . .
C13 C 0.26428(2) 0.84805(8) 0.35853(4) 0.01945(12) Uani 1 1 d . . . . .
H13A H 0.246300 0.786757 0.381153 0.029 Uiso 1 1 calc R U . . .
H13B H 0.259798 0.834383 0.315560 0.029 Uiso 1 1 calc R U . . .
H13C H 0.258110 0.943148 0.369024 0.029 Uiso 1 1 calc R U . . .
C14 C 0.34030(2) 0.96212(7) 0.34254(4) 0.01951(12) Uani 1 1 d . . . . .
H14A H 0.325271 1.043584 0.355578 0.029 Uiso 1 1 calc R U . . .
H14B H 0.338626 0.954182 0.298879 0.029 Uiso 1 1 calc R U . . .
H14C H 0.369070 0.970040 0.354699 0.029 Uiso 1 1 calc R U . . .
C15 C 0.31993(3) 0.85129(8) 0.45630(3) 0.02270(13) Uani 1 1 d . . . . .
H15A H 0.348461 0.848639 0.470021 0.034 Uiso 1 1 calc R U . . .
H15B H 0.303793 0.784264 0.478781 0.034 Uiso 1 1 calc R U . . .
H15C H 0.308685 0.942985 0.462859 0.034 Uiso 1 1 calc R U . . .
C16 C 0.24781(2) 0.51338(7) 0.41736(3) 0.01698(11) Uani 1 1 d . . . . .
H16A H 0.250398 0.608739 0.430321 0.025 Uiso 1 1 calc R U . . .
H16B H 0.259348 0.453014 0.448086 0.025 Uiso 1 1 calc R U . . .
H16C H 0.218807 0.491268 0.411308 0.025 Uiso 1 1 calc R U . . .
C17 C 0.27099(2) 0.30238(7) 0.34326(3) 0.01912(12) Uani 1 1 d . . . . .
H17A H 0.243642 0.275225 0.356860 0.029 Uiso 1 1 calc R U . . .
H17B H 0.291766 0.260473 0.369137 0.029 Uiso 1 1 calc R U . . .
H17C H 0.275021 0.271662 0.301936 0.029 Uiso 1 1 calc R U . . .
C18 C 0.23727(2) 0.53792(8) 0.29078(3) 0.01861(11) Uani 1 1 d . . . . .
H18A H 0.250378 0.546861 0.251554 0.028 Uiso 1 1 calc R U . . .
H18B H 0.224898 0.625486 0.302084 0.028 Uiso 1 1 calc R U . . .
H18C H 0.215953 0.467454 0.288784 0.028 Uiso 1 1 calc R U . . .
C19 C 0.34586(2) 0.33578(9) 0.23659(4) 0.02285(14) Uani 1 1 d . . . . .
H19A H 0.363571 0.293952 0.206317 0.034 Uiso 1 1 calc R U . . .
H19B H 0.326131 0.396728 0.216979 0.034 Uiso 1 1 calc R U . . .
H19C H 0.331099 0.263989 0.258264 0.034 Uiso 1 1 calc R U . . .
C20 C 0.40531(2) 0.29834(7) 0.32688(3) 0.01939(12) Uani 1 1 d . . . . .
H20A H 0.417899 0.238326 0.296988 0.029 Uiso 1 1 calc R U . . .
H20B H 0.386468 0.245089 0.351791 0.029 Uiso 1 1 calc R U . . .
H20C H 0.426728 0.338507 0.352172 0.029 Uiso 1 1 calc R U . . .
C21 C 0.41536(2) 0.50136(8) 0.23755(3) 0.01865(11) Uani 1 1 d . . . . .
H21A H 0.438692 0.537383 0.260298 0.028 Uiso 1 1 calc R U . . .
H21B H 0.403185 0.574875 0.213590 0.028 Uiso 1 1 calc R U . . .
H21C H 0.424741 0.428002 0.211022 0.028 Uiso 1 1 calc R U . . .
C22 C 0.43969(2) 1.14696(8) 0.13499(3) 0.01987(12) Uani 1 1 d . . . . .
C23 C 0.40933(3) 1.13791(8) 0.09111(3) 0.02238(13) Uani 1 1 d . . . . .
H23 H 0.411359 1.192205 0.055980 0.027 Uiso 1 1 calc R U . . .
C24 C 0.37612(3) 1.05027(9) 0.09821(3) 0.02360(14) Uani 1 1 d . . . . .
H24 H 0.355545 1.046016 0.068121 0.028 Uiso 1 1 calc R U . . .
C25 C 0.37279(2) 0.96910(9) 0.14885(3) 0.02178(13) Uani 1 1 d . . . . .
H25 H 0.350316 0.908210 0.153206 0.026 Uiso 1 1 calc R U . . .
C26 C 0.40257(2) 0.97755(9) 0.19309(3) 0.02121(12) Uani 1 1 d . . . . .
H26 H 0.400434 0.922762 0.228065 0.025 Uiso 1 1 calc R U . . .
C27 C 0.43557(2) 1.06624(8) 0.18626(3) 0.02082(12) Uani 1 1 d . . . . .
H27 H 0.455662 1.072040 0.216994 0.025 Uiso 1 1 calc R U . . .
C28 C 0.47635(3) 1.23891(9) 0.12681(5) 0.02864(16) Uani 1 1 d . . . . .
H28A H 0.498428 1.187682 0.107357 0.043 Uiso 1 1 calc R U . . .
H28B H 0.485757 1.271580 0.165971 0.043 Uiso 1 1 calc R U . . .
H28C H 0.468691 1.317211 0.101801 0.043 Uiso 1 1 calc R U . . .
B1 B 0.40100(2) 0.67543(7) 0.36637(3) 0.01100(10) Uani 1 1 d . . . . .
B2 B 0.35331(2) 0.51555(7) 0.42504(3) 0.01060(9) Uani 1 1 d . . . . .
O1 O 0.40964(2) 0.80251(5) 0.39203(2) 0.01486(8) Uani 1 1 d . . . . .
O2 O 0.43769(2) 0.60319(5) 0.36012(2) 0.01354(8) Uani 1 1 d . . . . .
O3 O 0.36992(2) 0.57285(5) 0.47682(2) 0.01315(7) Uani 1 1 d . . . . .
O4 O 0.34131(2) 0.38114(5) 0.43641(2) 0.01412(8) Uani 1 1 d . . . . .
P1 P 0.31781(2) 0.81044(2) 0.37696(2) 0.01177(3) Uani 1 1 d . . . . .
P2 P 0.27572(2) 0.48920(2) 0.34672(2) 0.01122(3) Uani 1 1 d . . . . .
P3 P 0.37716(2) 0.43404(2) 0.28919(2) 0.01153(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32747(2) 0.69901(2) 0.23979(2) 0.01614(3) Uani 1 1 d . . . . .
Rh1 Rh 0.34321(2) 0.60234(2) 0.34352(2) 0.00799(1) 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
C1 O1 1.4514(8) . ?
C1 C4 1.5204(10) . ?
C1 C3 1.5243(10) . ?
C1 C2 1.5488(9) . ?
C2 O2 1.4528(8) . ?
C2 C6 1.5212(9) . ?
C2 C5 1.5215(9) . ?
C7 O3 1.4587(8) . ?
C7 C10 1.5197(9) . ?
C7 C9 1.5265(10) . ?
C7 C8 1.5582(9) . ?
C8 O4 1.4510(8) . ?
C8 C12 1.5239(10) . ?
C8 C11 1.5267(10) . ?
C13 P1 1.8313(7) . ?
C14 P1 1.8255(7) . ?
C15 P1 1.8180(7) . ?
C16 P2 1.8391(7) . ?
C17 P2 1.8350(7) . ?
C18 P2 1.8322(7) . ?
C19 P3 1.8283(7) . ?
C20 P3 1.8196(7) . ?
C21 P3 1.8235(7) . ?
C22 C23 1.3951(11) . ?
C22 C27 1.3978(11) . ?
C22 C28 1.5082(11) . ?
C23 C24 1.3911(11) . ?
C24 C25 1.3863(11) . ?
C25 C26 1.3872(11) . ?
C26 C27 1.3915(11) . ?
B1 O1 1.3970(8) . ?
B1 O2 1.3975(8) . ?
B1 Rh1 2.0796(6) . ?
B2 O3 1.3941(8) . ?
B2 O4 1.3949(8) . ?
B2 Rh1 2.0353(6) . ?
P1 Rh1 2.32134(16) . ?
P2 Rh1 2.46597(16) . ?
P3 Rh1 2.32700(16) . ?
Cl1 Rh1 2.55391(15) . ?

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
O1 C1 C4 109.36(6) . . ?
O1 C1 C3 107.07(5) . . ?
C4 C1 C3 109.92(6) . . ?
O1 C1 C2 101.94(5) . . ?
C4 C1 C2 115.30(6) . . ?
C3 C1 C2 112.63(6) . . ?
O2 C2 C6 107.03(5) . . ?
O2 C2 C5 108.88(5) . . ?
C6 C2 C5 110.23(6) . . ?
O2 C2 C1 102.07(5) . . ?
C6 C2 C1 113.21(6) . . ?
C5 C2 C1 114.76(6) . . ?
O3 C7 C10 109.92(5) . . ?
O3 C7 C9 107.10(5) . . ?
C10 C7 C9 108.88(6) . . ?
O3 C7 C8 102.60(5) . . ?
C10 C7 C8 113.98(6) . . ?
C9 C7 C8 113.94(6) . . ?
O4 C8 C12 108.50(6) . . ?
O4 C8 C11 107.28(5) . . ?
C12 C8 C11 109.87(6) . . ?
O4 C8 C7 102.77(5) . . ?
C12 C8 C7 114.29(6) . . ?
C11 C8 C7 113.55(6) . . ?
C23 C22 C27 118.08(7) . . ?
C23 C22 C28 121.01(7) . . ?
C27 C22 C28 120.90(8) . . ?
C24 C23 C22 120.75(7) . . ?
C25 C24 C23 120.54(7) . . ?
C24 C25 C26 119.44(7) . . ?
C25 C26 C27 120.02(7) . . ?
C26 C27 C22 121.17(7) . . ?
O1 B1 O2 108.56(5) . . ?
O1 B1 Rh1 126.06(4) . . ?
O2 B1 Rh1 125.36(5) . . ?
O3 B2 O4 109.65(5) . . ?
O3 B2 Rh1 129.56(5) . . ?
O4 B2 Rh1 120.72(4) . . ?
B1 O1 C1 108.74(5) . . ?
B1 O2 C2 109.50(5) . . ?
B2 O3 C7 109.03(5) . . ?
B2 O4 C8 109.54(5) . . ?
C15 P1 C14 102.57(4) . . ?
C15 P1 C13 102.09(4) . . ?
C14 P1 C13 97.26(3) . . ?
C15 P1 Rh1 119.57(3) . . ?
C14 P1 Rh1 115.63(2) . . ?
C13 P1 Rh1 116.41(3) . . ?
C18 P2 C17 99.94(3) . . ?
C18 P2 C16 102.24(3) . . ?
C17 P2 C16 97.03(3) . . ?
C18 P2 Rh1 118.30(2) . . ?
C17 P2 Rh1 121.37(2) . . ?
C16 P2 Rh1 114.28(2) . . ?
C20 P3 C21 102.16(4) . . ?
C20 P3 C19 101.25(4) . . ?
C21 P3 C19 99.49(4) . . ?
C20 P3 Rh1 120.99(2) . . ?
C21 P3 Rh1 113.69(3) . . ?
C19 P3 Rh1 116.17(3) . . ?
B2 Rh1 B1 77.21(3) . . ?
B2 Rh1 P1 97.748(19) . . ?
B1 Rh1 P1 86.791(19) . . ?
B2 Rh1 P3 95.476(19) . . ?
B1 Rh1 P3 86.469(19) . . ?
P1 Rh1 P3 163.446(6) . . ?
B2 Rh1 P2 85.988(19) . . ?
B1 Rh1 P2 163.093(19) . . ?
P1 Rh1 P2 93.692(6) . . ?
P3 Rh1 P2 97.133(6) . . ?
B2 Rh1 Cl1 176.435(19) . . ?
B1 Rh1 Cl1 106.016(19) . . ?
P1 Rh1 Cl1 84.049(6) . . ?
P3 Rh1 Cl1 83.309(6) . . ?
P2 Rh1 Cl1 90.831(5) . . ?

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
O1 C1 C2 O2 29.19(6) . . . . ?
C4 C1 C2 O2 147.54(6) . . . . ?
C3 C1 C2 O2 -85.21(6) . . . . ?
O1 C1 C2 C6 -85.48(6) . . . . ?
C4 C1 C2 C6 32.86(8) . . . . ?
C3 C1 C2 C6 160.11(6) . . . . ?
O1 C1 C2 C5 146.78(5) . . . . ?
C4 C1 C2 C5 -94.88(7) . . . . ?
C3 C1 C2 C5 32.37(8) . . . . ?
O3 C7 C8 O4 -24.72(6) . . . . ?
C10 C7 C8 O4 -143.51(6) . . . . ?
C9 C7 C8 O4 90.68(6) . . . . ?
O3 C7 C8 C12 -142.06(6) . . . . ?
C10 C7 C8 C12 99.15(7) . . . . ?
C9 C7 C8 C12 -26.67(8) . . . . ?
O3 C7 C8 C11 90.81(6) . . . . ?
C10 C7 C8 C11 -27.98(8) . . . . ?
C9 C7 C8 C11 -153.79(6) . . . . ?
C27 C22 C23 C24 -0.40(12) . . . . ?
C28 C22 C23 C24 178.33(8) . . . . ?
C22 C23 C24 C25 -0.68(13) . . . . ?
C23 C24 C25 C26 1.11(13) . . . . ?
C24 C25 C26 C27 -0.44(12) . . . . ?
C25 C26 C27 C22 -0.66(12) . . . . ?
C23 C22 C27 C26 1.07(11) . . . . ?
C28 C22 C27 C26 -177.66(7) . . . . ?
O2 B1 O1 C1 14.72(7) . . . . ?
Rh1 B1 O1 C1 -167.02(5) . . . . ?
C4 C1 O1 B1 -149.89(6) . . . . ?
C3 C1 O1 B1 91.06(6) . . . . ?
C2 C1 O1 B1 -27.39(6) . . . . ?
O1 B1 O2 C2 5.78(7) . . . . ?
Rh1 B1 O2 C2 -172.49(4) . . . . ?
C6 C2 O2 B1 97.11(6) . . . . ?
C5 C2 O2 B1 -143.75(6) . . . . ?
C1 C2 O2 B1 -22.03(6) . . . . ?
O4 B2 O3 C7 -10.37(7) . . . . ?
Rh1 B2 O3 C7 166.61(5) . . . . ?
C10 C7 O3 B2 143.42(6) . . . . ?
C9 C7 O3 B2 -98.44(6) . . . . ?
C8 C7 O3 B2 21.82(6) . . . . ?
O3 B2 O4 C8 -7.02(7) . . . . ?
Rh1 B2 O4 C8 175.69(4) . . . . ?
C12 C8 O4 B2 141.28(6) . . . . ?
C11 C8 O4 B2 -100.07(6) . . . . ?
C7 C8 O4 B2 19.90(6) . . . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.061

