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

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

data_s21uh9
_database_code_depnum_ccdc_archive 'CCDC 2309145'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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 H46 Rh2'
_chemical_formula_sum            'C48 H46 Rh2'
_chemical_formula_weight         828.67

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'
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                   11.0316(2)
_cell_length_b                   20.0004(3)
_cell_length_c                   16.3232(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9761(19)
_cell_angle_gamma                90
_cell_volume                     3574.83(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16174
_cell_measurement_theta_min      3.7170
_cell_measurement_theta_max      27.7930

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.179
_exptl_absorpt_coefficient_mu    0.958
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.847
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 11 -18 0.1358
-3 -28 2 0.1614
-2 23 -13 0.1431
4 27 1 0.1990
8 9 16 0.1593
-8 19 -11 0.1286
-13 4 15 0.1063
13 -6 -13 0.0619
8 6 -20 0.1053
-2 6 22 0.1363
-6 23 10 0.1873
-1 7 -22 0.1312
-14 -13 6 0.1583
-15 -5 0 0.1675
14 13 -6 0.0952
9 19 -13 0.1103
12 -9 11 0.1425
12 -8 -14 0.0600
-13 15 5 0.1256
3 3 22 0.1312
3 -3 22 0.1279
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.1469 11.1423 -17.8300 -0.2410 0.1461 0.9595
-2.9919 -27.6191 1.8879 -0.6761 0.4147 -0.6090
-2.3091 22.7471 -12.6335 0.2234 -0.1381 0.9649
4.2324 27.0300 1.1796 0.7528 -0.4614 0.4694
8.3058 8.9972 16.4006 0.7324 -0.4475 -0.5132
-7.8539 18.6737 -11.2164 -0.1471 -0.2423 0.9590
-12.7078 3.8703 15.0756 -0.5199 -0.8493 -0.0921
13.3509 -6.3858 -12.9131 0.5214 0.8520 -0.0480
8.2598 5.7808 -20.2619 0.4267 0.6960 0.5775
-2.0234 6.1530 22.4552 0.1549 -0.8363 -0.5260
-6.2181 23.3423 10.0946 0.1716 -0.9209 0.3499
-1.3749 6.9689 -21.7890 -0.0862 0.4687 0.8791
-13.5067 -13.0833 6.4707 -0.9428 -0.2801 -0.1809
-15.1403 -5.2403 -0.4006 -0.9280 -0.2751 0.2511
13.5364 13.0151 -6.4062 0.9435 0.2803 0.1767
8.5153 19.0293 -12.8341 0.7417 0.2209 0.6333
11.5846 -9.3384 11.1457 0.5277 0.1556 -0.8351
12.3845 -7.8748 -14.4813 0.4300 0.9028 -0.0090
-12.9229 15.1970 5.4542 -0.3797 -0.7957 0.4719
2.6209 3.3439 21.8810 0.3510 -0.6438 -0.6800
3.3847 -3.4018 21.5126 0.2619 -0.4794 -0.8376
_exptl_absorpt_correction_T_min  0.82879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.702
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            32896
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8194
_reflns_number_gt                7301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 B-Alert response: There are two residual electron density peaks in proximate 
 distance to the Rh atoms. The structure is not twinned 
 and there is no disorder present.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+5.2042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8194
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Rh1 Rh 0.61274(2) 0.56763(2) 0.75836(2) 0.01337(6) Uani 1 1 d . . . . .
Rh2 Rh 0.38420(2) 0.75632(2) 0.73072(2) 0.01317(6) Uani 1 1 d . . . . .
C1 C 0.5559(2) 0.68163(11) 0.74229(15) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.6205(2) 0.65878(12) 0.67477(15) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.7284(2) 0.68814(12) 0.64289(14) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.7407(3) 0.75672(13) 0.63534(19) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.680739 0.785381 0.653623 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8385(3) 0.78426(14) 0.6017(2) 0.0299(6) Uani 1 1 d . . . . .
H5 H 0.844640 0.831397 0.596246 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9270(2) 0.74336(14) 0.57601(16) 0.0232(6) Uani 1 1 d . . . . .
H6 H 0.994541 0.762174 0.553170 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9173(3) 0.67521(15) 0.58362(18) 0.0261(6) Uani 1 1 d . . . . .
H7 H 0.978457 0.646924 0.566257 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8186(2) 0.64749(13) 0.61650(17) 0.0222(5) Uani 1 1 d . . . . .
H8 H 0.812417 0.600289 0.621072 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5477(2) 0.60801(12) 0.63309(15) 0.0155(5) Uani 1 1 d . . . . .
H9 H 0.564066 0.586854 0.580010 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4438(2) 0.59350(12) 0.67535(15) 0.0150(5) Uani 1 1 d . . . . .
C11 C 0.3444(2) 0.54822(12) 0.64171(15) 0.0165(5) Uani 1 1 d . . . . .
C12 C 0.3701(3) 0.49103(13) 0.59753(16) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.452330 0.480563 0.590946 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2770(3) 0.44956(14) 0.56333(17) 0.0278(6) Uani 1 1 d . . . . .
H13 H 0.295948 0.410867 0.533616 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1565(3) 0.46397(14) 0.57204(18) 0.0281(6) Uani 1 1 d . . . . .
H14 H 0.092775 0.435401 0.548481 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1299(3) 0.52025(14) 0.61529(17) 0.0255(6) Uani 1 1 d . . . . .
H15 H 0.047498 0.530313 0.621808 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2227(2) 0.56233(13) 0.64938(16) 0.0190(5) Uani 1 1 d . . . . .
H16 H 0.202880 0.601268 0.678319 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4463(2) 0.64201(11) 0.74241(15) 0.0131(5) Uani 1 1 d . . . . .
C18 C 0.3827(2) 0.66422(12) 0.81127(15) 0.0154(5) Uani 1 1 d . . . . .
C19 C 0.2773(2) 0.63579(12) 0.84638(15) 0.0165(5) Uani 1 1 d . . . . .
C20 C 0.2507(2) 0.56753(12) 0.84245(16) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.300206 0.538269 0.814948 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1527(2) 0.54194(14) 0.87822(17) 0.0231(6) Uani 1 1 d . . . . .
H21 H 0.134525 0.495562 0.873854 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0816(2) 0.58349(15) 0.92012(18) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.014883 0.565886 0.944977 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1084(3) 0.65113(16) 0.92556(19) 0.0305(7) Uani 1 1 d . . . . .
H23 H 0.060072 0.679770 0.954818 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2045(3) 0.67763(14) 0.88905(17) 0.0246(6) Uani 1 1 d . . . . .
H24 H 0.221225 0.724193 0.892892 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4575(2) 0.71443(12) 0.85292(15) 0.0167(5) Uani 1 1 d . . . . .
H25 H 0.443607 0.734467 0.907142 0.020 Uiso 1 1 calc R U . . .
C26 C 0.5584(2) 0.73023(12) 0.80926(15) 0.0145(5) Uani 1 1 d . . . . .
C27 C 0.6586(2) 0.77427(12) 0.84455(15) 0.0169(5) Uani 1 1 d . . . . .
C28 C 0.7803(2) 0.76021(13) 0.83691(16) 0.0202(5) Uani 1 1 d . . . . .
H28 H 0.799668 0.723478 0.803981 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8740(3) 0.79924(15) 0.87685(18) 0.0278(6) Uani 1 1 d . . . . .
H29 H 0.956549 0.789313 0.870586 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8469(3) 0.85245(15) 0.92566(19) 0.0324(7) Uani 1 1 d . . . . .
H30 H 0.910904 0.878568 0.953743 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7269(3) 0.86747(14) 0.93344(18) 0.0299(7) Uani 1 1 d . . . . .
H31 H 0.708369 0.904288 0.966530 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6331(3) 0.82926(13) 0.89334(16) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.550682 0.840303 0.898844 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8016(3) 0.55847(14) 0.7998(2) 0.0348(8) Uani 1 1 d . . . . .
H33 H 0.851905 0.596729 0.783460 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7389(3) 0.57207(14) 0.8668(2) 0.0393(9) Uani 1 1 d . . . . .
H34 H 0.752726 0.618289 0.889333 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7148(5) 0.52077(18) 0.9312(2) 0.0563(12) Uani 1 1 d . . . . .
H35A H 0.719118 0.542810 0.985739 0.068 Uiso 1 1 calc R U . . .
H35B H 0.779029 0.485971 0.934487 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5906(4) 0.48800(17) 0.9111(2) 0.0448(9) Uani 1 1 d . . . . .
H36A H 0.593602 0.442359 0.934770 0.054 Uiso 1 1 calc R U . . .
H36B H 0.529224 0.513921 0.937298 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5517(3) 0.48391(13) 0.81983(19) 0.0259(6) Uani 1 1 d . . . . .
H37 H 0.462924 0.473904 0.805006 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6255(2) 0.46205(12) 0.76088(16) 0.0193(5) Uani 1 1 d . . . . .
H38 H 0.578989 0.439825 0.711935 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7544(3) 0.43579(13) 0.78162(19) 0.0262(6) Uani 1 1 d . . . . .
H39A H 0.763641 0.416618 0.837949 0.031 Uiso 1 1 calc R U . . .
H39B H 0.768839 0.399575 0.742604 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8488(3) 0.49015(16) 0.7772(3) 0.0438(9) Uani 1 1 d . . . . .
H40A H 0.872093 0.491931 0.720496 0.053 Uiso 1 1 calc R U . . .
H40B H 0.922879 0.479060 0.815266 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1915(2) 0.76580(13) 0.70610(17) 0.0196(5) Uani 1 1 d . . . . .
H41 H 0.145102 0.727695 0.726878 0.023 Uiso 1 1 calc R U . . .
C42 C 0.2386(2) 0.75264(12) 0.63181(17) 0.0194(5) Uani 1 1 d . . . . .
H42 H 0.220380 0.706552 0.609981 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2484(3) 0.80471(14) 0.56460(17) 0.0252(6) Uani 1 1 d . . . . .
H43A H 0.187960 0.840716 0.569186 0.030 Uiso 1 1 calc R U . . .
H43B H 0.229746 0.783607 0.509656 0.030 Uiso 1 1 calc R U . . .
C44 C 0.3769(3) 0.83446(15) 0.57302(18) 0.0292(6) Uani 1 1 d . . . . .
H44A H 0.429358 0.806420 0.541861 0.035 Uiso 1 1 calc R U . . .
H44B H 0.373149 0.879725 0.548289 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4336(2) 0.83907(12) 0.66173(18) 0.0225(6) Uani 1 1 d . . . . .
H45 H 0.523386 0.848234 0.668258 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3744(2) 0.86183(12) 0.72854(17) 0.0206(5) Uani 1 1 d . . . . .
H46 H 0.430165 0.884049 0.773275 0.025 Uiso 1 1 calc R U . . .
C47 C 0.2442(2) 0.88860(13) 0.71923(18) 0.0223(5) Uani 1 1 d . . . . .
H47A H 0.223950 0.907425 0.663142 0.027 Uiso 1 1 calc R U . . .
H47B H 0.238332 0.925127 0.759494 0.027 Uiso 1 1 calc R U . . .
C48 C 0.1518(2) 0.83404(14) 0.73316(18) 0.0253(6) Uani 1 1 d . . . . .
H48A H 0.141246 0.832425 0.792506 0.030 Uiso 1 1 calc R U . . .
H48B H 0.071777 0.845409 0.702005 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C37 2.104(3) . ?
Rh1 C34 2.116(3) . ?
Rh1 C38 2.116(2) . ?
Rh1 C33 2.119(3) . ?
Rh1 C10 2.228(2) . ?
Rh1 C9 2.234(2) . ?
Rh1 C2 2.285(2) . ?
Rh1 C17 2.353(2) . ?
Rh1 C1 2.371(2) . ?
Rh2 C45 2.110(3) . ?
Rh2 C46 2.113(2) . ?
Rh2 C41 2.124(2) . ?
Rh2 C42 2.136(3) . ?
Rh2 C25 2.223(2) . ?
Rh2 C26 2.239(2) . ?
Rh2 C18 2.264(2) . ?
Rh2 C17 2.388(2) . ?
Rh2 C1 2.402(2) . ?
C1 C17 1.446(3) . ?
C1 C2 1.457(3) . ?
C1 C26 1.461(3) . ?
C2 C9 1.416(3) . ?
C2 C3 1.478(3) . ?
C3 C4 1.385(3) . ?
C3 C8 1.393(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.438(3) . ?
C9 H9 1.0000 . ?
C10 C17 1.460(3) . ?
C10 C11 1.476(3) . ?
C11 C16 1.392(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.464(3) . ?
C18 C25 1.419(3) . ?
C18 C19 1.472(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.402(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.429(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.475(3) . ?
C27 C28 1.391(4) . ?
C27 C32 1.406(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.390(5) . ?
C33 C40 1.524(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.515(5) . ?
C34 H34 1.0000 . ?
C35 C36 1.518(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.503(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.404(4) . ?
C37 H37 1.0000 . ?
C38 C39 1.515(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.513(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.401(4) . ?
C41 C48 1.515(4) . ?
C41 H41 1.0000 . ?
C42 C43 1.526(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.528(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.509(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.413(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.523(4) . ?
C46 H46 1.0000 . ?
C47 C48 1.529(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
C37 Rh1 C34 81.41(12) . . ?
C37 Rh1 C38 38.86(10) . . ?
C34 Rh1 C38 89.43(10) . . ?
C37 Rh1 C33 97.95(12) . . ?
C34 Rh1 C33 38.33(15) . . ?
C38 Rh1 C33 81.19(10) . . ?
C37 Rh1 C10 100.50(10) . . ?
C34 Rh1 C10 156.27(12) . . ?
C38 Rh1 C10 107.01(9) . . ?
C33 Rh1 C10 158.69(12) . . ?
C37 Rh1 C9 129.67(11) . . ?
C34 Rh1 C9 148.82(11) . . ?
C38 Rh1 C9 113.06(9) . . ?
C33 Rh1 C9 121.13(12) . . ?
C10 Rh1 C9 37.59(9) . . ?
C37 Rh1 C2 163.13(10) . . ?
C34 Rh1 C2 113.41(11) . . ?
C38 Rh1 C2 143.17(9) . . ?
C33 Rh1 C2 98.78(11) . . ?
C10 Rh1 C2 62.66(8) . . ?
C9 Rh1 C2 36.50(8) . . ?
C37 Rh1 C17 105.38(10) . . ?
C34 Rh1 C17 119.41(11) . . ?
C38 Rh1 C17 133.03(9) . . ?
C33 Rh1 C17 144.48(10) . . ?
C10 Rh1 C17 37.06(8) . . ?
C9 Rh1 C17 60.71(9) . . ?
C2 Rh1 C17 60.98(8) . . ?
C37 Rh1 C1 136.25(10) . . ?
C34 Rh1 C1 100.97(10) . . ?
C38 Rh1 C1 167.93(9) . . ?
C33 Rh1 C1 110.79(10) . . ?
C10 Rh1 C1 61.25(8) . . ?
C9 Rh1 C1 59.99(8) . . ?
C2 Rh1 C1 36.41(8) . . ?
C17 Rh1 C1 35.65(8) . . ?
C45 Rh2 C46 39.09(10) . . ?
C45 Rh2 C41 98.42(10) . . ?
C46 Rh2 C41 81.93(10) . . ?
C45 Rh2 C42 80.96(10) . . ?
C46 Rh2 C42 89.39(10) . . ?
C41 Rh2 C42 38.41(10) . . ?
C45 Rh2 C25 133.24(10) . . ?
C46 Rh2 C25 113.81(10) . . ?
C41 Rh2 C25 116.74(10) . . ?
C42 Rh2 C25 145.43(10) . . ?
C45 Rh2 C26 103.24(10) . . ?
C46 Rh2 C26 106.32(9) . . ?
C41 Rh2 C26 154.07(10) . . ?
C42 Rh2 C26 159.94(9) . . ?
C25 Rh2 C26 37.35(9) . . ?
C45 Rh2 C18 165.55(10) . . ?
C46 Rh2 C18 144.91(10) . . ?
C41 Rh2 C18 96.02(9) . . ?
C42 Rh2 C18 110.68(9) . . ?
C25 Rh2 C18 36.87(9) . . ?
C26 Rh2 C18 62.88(9) . . ?
C45 Rh2 C17 134.70(9) . . ?
C46 Rh2 C17 166.22(9) . . ?
C41 Rh2 C17 111.81(9) . . ?
C42 Rh2 C17 102.09(9) . . ?
C25 Rh2 C17 59.87(8) . . ?
C26 Rh2 C17 60.86(8) . . ?
C18 Rh2 C17 36.57(8) . . ?
C45 Rh2 C1 106.10(9) . . ?
C46 Rh2 C1 131.35(9) . . ?
C41 Rh2 C1 146.34(9) . . ?
C42 Rh2 C1 123.47(9) . . ?
C25 Rh2 C1 59.85(9) . . ?
C26 Rh2 C1 36.48(8) . . ?
C18 Rh2 C1 60.64(8) . . ?
C17 Rh2 C1 35.15(8) . . ?
C17 C1 C2 108.4(2) . . ?
C17 C1 C26 107.7(2) . . ?
C2 C1 C26 144.0(2) . . ?
C17 C1 Rh1 71.51(13) . . ?
C2 C1 Rh1 68.59(12) . . ?
C26 C1 Rh1 125.21(16) . . ?
C17 C1 Rh2 71.88(13) . . ?
C2 C1 Rh2 126.10(16) . . ?
C26 C1 Rh2 65.66(13) . . ?
Rh1 C1 Rh2 143.34(11) . . ?
C9 C2 C1 106.7(2) . . ?
C9 C2 C3 123.3(2) . . ?
C1 C2 C3 129.1(2) . . ?
C9 C2 Rh1 69.80(13) . . ?
C1 C2 Rh1 75.00(13) . . ?
C3 C2 Rh1 128.14(17) . . ?
C4 C3 C8 118.0(2) . . ?
C4 C3 C2 121.1(2) . . ?
C8 C3 C2 120.9(2) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C2 C9 C10 110.7(2) . . ?
C2 C9 Rh1 73.70(14) . . ?
C10 C9 Rh1 70.96(13) . . ?
C2 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
Rh1 C9 H9 124.6 . . ?
C9 C10 C17 106.4(2) . . ?
C9 C10 C11 123.0(2) . . ?
C17 C10 C11 129.2(2) . . ?
C9 C10 Rh1 71.44(13) . . ?
C17 C10 Rh1 76.13(13) . . ?
C11 C10 Rh1 127.78(17) . . ?
C16 C11 C12 118.0(2) . . ?
C16 C11 C10 121.5(2) . . ?
C12 C11 C10 120.4(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C1 C17 C10 107.6(2) . . ?
C1 C17 C18 108.3(2) . . ?
C10 C17 C18 144.1(2) . . ?
C1 C17 Rh1 72.84(13) . . ?
C10 C17 Rh1 66.81(13) . . ?
C18 C17 Rh1 123.16(16) . . ?
C1 C17 Rh2 72.97(13) . . ?
C10 C17 Rh2 126.66(16) . . ?
C18 C17 Rh2 67.13(12) . . ?
Rh1 C17 Rh2 145.76(11) . . ?
C25 C18 C17 106.1(2) . . ?
C25 C18 C19 121.8(2) . . ?
C17 C18 C19 131.0(2) . . ?
C25 C18 Rh2 69.99(14) . . ?
C17 C18 Rh2 76.30(13) . . ?
C19 C18 Rh2 127.03(17) . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 C18 122.1(2) . . ?
C24 C19 C18 119.4(2) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C18 C25 C26 111.1(2) . . ?
C18 C25 Rh2 73.14(14) . . ?
C26 C25 Rh2 71.91(14) . . ?
C18 C25 H25 124.4 . . ?
C26 C25 H25 124.4 . . ?
Rh2 C25 H25 124.4 . . ?
C25 C26 C1 106.3(2) . . ?
C25 C26 C27 122.0(2) . . ?
C1 C26 C27 129.4(2) . . ?
C25 C26 Rh2 70.74(14) . . ?
C1 C26 Rh2 77.86(13) . . ?
C27 C26 Rh2 129.43(17) . . ?
C28 C27 C32 118.1(2) . . ?
C28 C27 C26 122.0(2) . . ?
C32 C27 C26 119.7(2) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C40 125.7(3) . . ?
C34 C33 Rh1 70.73(18) . . ?
C40 C33 Rh1 110.6(2) . . ?
C34 C33 H33 113.9 . . ?
C40 C33 H33 113.9 . . ?
Rh1 C33 H33 113.9 . . ?
C33 C34 C35 124.0(3) . . ?
C33 C34 Rh1 70.94(17) . . ?
C35 C34 Rh1 113.5(2) . . ?
C33 C34 H34 113.7 . . ?
C35 C34 H34 113.7 . . ?
Rh1 C34 H34 113.7 . . ?
C34 C35 C36 111.9(3) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 112.3(3) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 125.2(3) . . ?
C38 C37 Rh1 71.03(15) . . ?
C36 C37 Rh1 111.1(2) . . ?
C38 C37 H37 113.9 . . ?
C36 C37 H37 113.9 . . ?
Rh1 C37 H37 113.9 . . ?
C37 C38 C39 124.2(3) . . ?
C37 C38 Rh1 70.11(14) . . ?
C39 C38 Rh1 114.14(17) . . ?
C37 C38 H38 113.7 . . ?
C39 C38 H38 113.7 . . ?
Rh1 C38 H38 113.7 . . ?
C40 C39 C38 111.9(2) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C33 112.0(3) . . ?
C39 C40 H40A 109.2 . . ?
C33 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C33 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C48 124.9(2) . . ?
C42 C41 Rh2 71.26(15) . . ?
C48 C41 Rh2 110.09(17) . . ?
C42 C41 H41 114.2 . . ?
C48 C41 H41 114.2 . . ?
Rh2 C41 H41 114.2 . . ?
C41 C42 C43 124.0(2) . . ?
C41 C42 Rh2 70.33(15) . . ?
C43 C42 Rh2 114.09(17) . . ?
C41 C42 H42 113.7 . . ?
C43 C42 H42 113.7 . . ?
Rh2 C42 H42 113.7 . . ?
C42 C43 C44 110.3(2) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 112.5(2) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 125.7(2) . . ?
C46 C45 Rh2 70.56(15) . . ?
C44 C45 Rh2 111.11(18) . . ?
C46 C45 H45 113.8 . . ?
C44 C45 H45 113.8 . . ?
Rh2 C45 H45 113.8 . . ?
C45 C46 C47 123.7(2) . . ?
C45 C46 Rh2 70.35(14) . . ?
C47 C46 Rh2 113.47(17) . . ?
C45 C46 H46 113.9 . . ?
C47 C46 H46 113.9 . . ?
Rh2 C46 H46 113.9 . . ?
C46 C47 C48 111.8(2) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C41 C48 C47 112.2(2) . . ?
C41 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C41 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?

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
C17 C1 C2 C9 2.3(3) . . . . ?
C26 C1 C2 C9 -176.1(3) . . . . ?
Rh1 C1 C2 C9 63.02(16) . . . . ?
Rh2 C1 C2 C9 -78.3(2) . . . . ?
C17 C1 C2 C3 172.0(2) . . . . ?
C26 C1 C2 C3 -6.4(5) . . . . ?
Rh1 C1 C2 C3 -127.3(3) . . . . ?
Rh2 C1 C2 C3 91.4(3) . . . . ?
C17 C1 C2 Rh1 -60.71(16) . . . . ?
C26 C1 C2 Rh1 120.9(3) . . . . ?
Rh2 C1 C2 Rh1 -141.31(16) . . . . ?
C9 C2 C3 C4 127.9(3) . . . . ?
C1 C2 C3 C4 -40.3(4) . . . . ?
Rh1 C2 C3 C4 -142.6(2) . . . . ?
C9 C2 C3 C8 -49.6(3) . . . . ?
C1 C2 C3 C8 142.3(3) . . . . ?
Rh1 C2 C3 C8 39.9(3) . . . . ?
C8 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C4 C5 -176.7(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C2 C3 C8 C7 177.5(2) . . . . ?
C1 C2 C9 C10 -4.8(3) . . . . ?
C3 C2 C9 C10 -175.2(2) . . . . ?
Rh1 C2 C9 C10 61.74(17) . . . . ?
C1 C2 C9 Rh1 -66.52(16) . . . . ?
C3 C2 C9 Rh1 123.1(2) . . . . ?
C2 C9 C10 C17 5.3(3) . . . . ?
Rh1 C9 C10 C17 68.76(16) . . . . ?
C2 C9 C10 C11 173.0(2) . . . . ?
Rh1 C9 C10 C11 -123.5(2) . . . . ?
C2 C9 C10 Rh1 -63.42(17) . . . . ?
C9 C10 C11 C16 -140.5(3) . . . . ?
C17 C10 C11 C16 24.2(4) . . . . ?
Rh1 C10 C11 C16 128.2(2) . . . . ?
C9 C10 C11 C12 36.5(4) . . . . ?
C17 C10 C11 C12 -158.7(2) . . . . ?
Rh1 C10 C11 C12 -54.8(3) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C10 C11 C16 C15 178.1(2) . . . . ?
C2 C1 C17 C10 0.9(3) . . . . ?
C26 C1 C17 C10 179.91(18) . . . . ?
Rh1 C1 C17 C10 -57.97(15) . . . . ?
Rh2 C1 C17 C10 123.91(17) . . . . ?
C2 C1 C17 C18 178.96(18) . . . . ?
C26 C1 C17 C18 -2.0(3) . . . . ?
Rh1 C1 C17 C18 120.06(17) . . . . ?
Rh2 C1 C17 C18 -58.05(16) . . . . ?
C2 C1 C17 Rh1 58.89(16) . . . . ?
C26 C1 C17 Rh1 -122.11(17) . . . . ?
Rh2 C1 C17 Rh1 -178.11(8) . . . . ?
C2 C1 C17 Rh2 -122.99(17) . . . . ?
C26 C1 C17 Rh2 56.00(16) . . . . ?
Rh1 C1 C17 Rh2 178.11(8) . . . . ?
C9 C10 C17 C1 -3.7(3) . . . . ?
C11 C10 C17 C1 -170.4(2) . . . . ?
Rh1 C10 C17 C1 61.79(16) . . . . ?
C9 C10 C17 C18 179.4(3) . . . . ?
C11 C10 C17 C18 12.8(5) . . . . ?
Rh1 C10 C17 C18 -115.0(3) . . . . ?
C9 C10 C17 Rh1 -65.52(16) . . . . ?
C11 C10 C17 Rh1 127.8(3) . . . . ?
C9 C10 C17 Rh2 77.8(2) . . . . ?
C11 C10 C17 Rh2 -88.8(3) . . . . ?
Rh1 C10 C17 Rh2 143.35(16) . . . . ?
C1 C17 C18 C25 -2.4(3) . . . . ?
C10 C17 C18 C25 174.4(3) . . . . ?
Rh1 C17 C18 C25 78.7(2) . . . . ?
Rh2 C17 C18 C25 -64.08(16) . . . . ?
C1 C17 C18 C19 -170.7(2) . . . . ?
C10 C17 C18 C19 6.1(5) . . . . ?
Rh1 C17 C18 C19 -89.7(3) . . . . ?
Rh2 C17 C18 C19 127.6(3) . . . . ?
C1 C17 C18 Rh2 61.70(16) . . . . ?
C10 C17 C18 Rh2 -121.5(3) . . . . ?
Rh1 C17 C18 Rh2 142.76(15) . . . . ?
C25 C18 C19 C20 -138.7(3) . . . . ?
C17 C18 C19 C20 28.2(4) . . . . ?
Rh2 C18 C19 C20 133.4(2) . . . . ?
C25 C18 C19 C24 37.9(4) . . . . ?
C17 C18 C19 C24 -155.3(3) . . . . ?
Rh2 C18 C19 C24 -50.0(3) . . . . ?
C24 C19 C20 C21 1.5(4) . . . . ?
C18 C19 C20 C21 178.1(2) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C19 -0.6(5) . . . . ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C18 C19 C24 C23 -177.1(3) . . . . ?
C17 C18 C25 C26 6.1(3) . . . . ?
C19 C18 C25 C26 175.8(2) . . . . ?
Rh2 C18 C25 C26 -62.31(17) . . . . ?
C17 C18 C25 Rh2 68.43(16) . . . . ?
C19 C18 C25 Rh2 -121.9(2) . . . . ?
C18 C25 C26 C1 -7.4(3) . . . . ?
Rh2 C25 C26 C1 -70.46(16) . . . . ?
C18 C25 C26 C27 -171.8(2) . . . . ?
Rh2 C25 C26 C27 125.1(2) . . . . ?
C18 C25 C26 Rh2 63.06(18) . . . . ?
C17 C1 C26 C25 5.6(3) . . . . ?
C2 C1 C26 C25 -176.0(3) . . . . ?
Rh1 C1 C26 C25 -73.8(2) . . . . ?
Rh2 C1 C26 C25 65.50(16) . . . . ?
C17 C1 C26 C27 168.5(2) . . . . ?
C2 C1 C26 C27 -13.1(5) . . . . ?
Rh1 C1 C26 C27 89.1(3) . . . . ?
Rh2 C1 C26 C27 -131.6(3) . . . . ?
C17 C1 C26 Rh2 -59.86(16) . . . . ?
C2 C1 C26 Rh2 118.5(3) . . . . ?
Rh1 C1 C26 Rh2 -139.32(16) . . . . ?
C25 C26 C27 C28 138.4(3) . . . . ?
C1 C26 C27 C28 -22.1(4) . . . . ?
Rh2 C26 C27 C28 -131.0(2) . . . . ?
C25 C26 C27 C32 -36.2(3) . . . . ?
C1 C26 C27 C32 163.3(2) . . . . ?
Rh2 C26 C27 C32 54.4(3) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
C26 C27 C28 C29 -174.3(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C31 C32 C27 0.5(4) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
C26 C27 C32 C31 173.8(2) . . . . ?
C40 C33 C34 C35 4.0(5) . . . . ?
Rh1 C33 C34 C35 106.0(3) . . . . ?
C40 C33 C34 Rh1 -102.0(3) . . . . ?
C33 C34 C35 C36 -94.5(4) . . . . ?
Rh1 C34 C35 C36 -12.3(4) . . . . ?
C34 C35 C36 C37 30.6(4) . . . . ?
C35 C36 C37 C38 46.5(4) . . . . ?
C35 C36 C37 Rh1 -34.7(3) . . . . ?
C36 C37 C38 C39 3.3(4) . . . . ?
Rh1 C37 C38 C39 106.3(2) . . . . ?
C36 C37 C38 Rh1 -102.9(3) . . . . ?
C37 C38 C39 C40 -94.5(3) . . . . ?
Rh1 C38 C39 C40 -12.9(3) . . . . ?
C38 C39 C40 C33 31.2(4) . . . . ?
C34 C33 C40 C39 45.5(5) . . . . ?
Rh1 C33 C40 C39 -35.0(4) . . . . ?
C48 C41 C42 C43 -4.5(4) . . . . ?
Rh2 C41 C42 C43 -106.4(2) . . . . ?
C48 C41 C42 Rh2 101.9(2) . . . . ?
C41 C42 C43 C44 96.9(3) . . . . ?
Rh2 C42 C43 C44 15.1(3) . . . . ?
C42 C43 C44 C45 -33.4(3) . . . . ?
C43 C44 C45 C46 -44.1(4) . . . . ?
C43 C44 C45 Rh2 36.6(3) . . . . ?
C44 C45 C46 C47 -3.2(4) . . . . ?
Rh2 C45 C46 C47 -105.7(2) . . . . ?
C44 C45 C46 Rh2 102.5(3) . . . . ?
C45 C46 C47 C48 94.3(3) . . . . ?
Rh2 C46 C47 C48 12.9(3) . . . . ?
C42 C41 C48 C47 -45.2(4) . . . . ?
Rh2 C41 C48 C47 35.5(3) . . . . ?
C46 C47 C48 C41 -31.8(3) . . . . ?

_refine_diff_density_max         2.385
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_s22uh33
_database_code_depnum_ccdc_archive 'CCDC 2309147'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         'C46 H38 Rh2, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H54 O2 Rh2'
_chemical_formula_weight         940.79

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'
Rh Rh 0.0927 3.6045 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   10.72484(18)
_cell_length_b                   15.12621(19)
_cell_length_c                   26.3385(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.9831(15)
_cell_angle_gamma                90
_cell_volume                     4241.10(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25349
_cell_measurement_theta_min      5.0650
_cell_measurement_theta_max      68.2260

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    6.611
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.769
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 13 0.0480
4 -4 -14 0.0213
0 -5 -15 0.0250
-5 -4 -8 0.0615
5 4 7 0.0446
-2 -6 13 0.0332
1 6 -13 0.0403
4 -4 11 0.0197
-3 5 -12 0.0397
0 0 17 0.0141
0 0 -17 0.0283
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.7030 2.7383 12.9809 -0.1884 -0.7811 0.5953
3.5940 -3.5178 -14.2686 0.2120 0.8815 -0.4219
-0.1413 -4.8624 -14.6976 0.2303 0.9640 0.1326
-4.7806 -4.3038 -8.4305 0.1468 0.6214 0.7696
5.2339 4.0446 7.1939 -0.1289 -0.5471 -0.8271
-2.3695 -5.9971 12.8320 -0.8933 -0.1671 0.4173
1.2182 6.0640 -13.3682 0.9508 0.1775 -0.2541
3.6074 -4.4256 11.2570 -0.8753 -0.1620 -0.4556
-3.0065 4.8164 -11.9442 0.9155 0.1697 0.3647
-0.1381 -0.1660 17.0034 -0.6878 -0.7259 -0.0092
0.1381 0.1660 -17.0034 0.6878 0.7259 0.0092
_exptl_absorpt_correction_T_min  0.68951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            47478
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         5.080
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.684
_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             3876
_reflns_number_gt                3818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 One THF solvent molcules is disordered over an inversion centre 
 and the other over a two fold axis. 
 Both have been refined with 50% occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1107P)²+140.3069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3876
_refine_ls_number_parameters     307
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.138
_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
Rh Rh 0.32590(5) 0.61072(4) 0.74332(3) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.2643(7) 0.7479(5) 0.7776(3) 0.0163(15) Uani 1 1 d . U . . .
C2 C 0.3980(7) 0.7298(5) 0.7898(3) 0.0195(17) Uani 1 1 d . . . . .
C3 C 0.4781(9) 0.7340(6) 0.8386(4) 0.0284(19) Uani 1 1 d . . . . .
C4 C 0.4571(11) 0.7943(7) 0.8759(4) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.383167 0.829470 0.871585 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5426(13) 0.8047(9) 0.9196(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.525153 0.845396 0.945295 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6523(13) 0.7563(11) 0.9261(5) 0.060(4) Uani 1 1 d . . . . .
H6 H 0.711237 0.764934 0.955645 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6765(12) 0.6947(9) 0.8891(5) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.751107 0.660227 0.893591 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5908(10) 0.6842(7) 0.8459(4) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.607819 0.642772 0.820500 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4497(7) 0.7275(5) 0.7418(3) 0.0202(17) Uani 1 1 d . . . . .
H9 H 0.536559 0.722070 0.738489 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3519(8) 0.7347(5) 0.6999(3) 0.0202(17) Uani 1 1 d . . . . .
C11 C 0.3759(9) 0.7452(6) 0.6466(4) 0.0272(19) Uani 1 1 d . . . . .
C12 C 0.4735(12) 0.6969(8) 0.6278(5) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.521846 0.655252 0.648732 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4969(14) 0.7124(10) 0.5770(6) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.563740 0.681430 0.564393 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4285(17) 0.7692(9) 0.5457(5) 0.065(4) Uani 1 1 d . . . . .
H14 H 0.445819 0.776486 0.511392 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3296(14) 0.8186(9) 0.5642(5) 0.054(3) Uani 1 1 d . . . . .
H15 H 0.280991 0.859346 0.542669 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3058(12) 0.8057(8) 0.6148(4) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.241045 0.838535 0.627704 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2304(9) 0.5109(6) 0.6965(4) 0.0270(19) Uani 1 1 d . . . . .
H17 H 0.171282 0.524515 0.665127 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3616(9) 0.5023(6) 0.6961(4) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.403899 0.508279 0.664422 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4047(8) 0.4367(6) 0.7394(4) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.488740 0.408521 0.738528 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3893(9) 0.4945(6) 0.7859(4) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.450594 0.495722 0.817725 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2562(8) 0.5050(5) 0.7856(4) 0.028(2) Uani 1 1 d . . . . .
H21 H 0.215400 0.514328 0.817309 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1952(8) 0.4509(6) 0.7395(4) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.104728 0.434490 0.738962 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2915(9) 0.3742(6) 0.7378(5) 0.034(2) Uani 1 1 d . . . . .
H23A H 0.295713 0.334779 0.767914 0.041 Uiso 1 1 calc R U . . .
H23B H 0.277573 0.339288 0.705786 0.041 Uiso 1 1 calc R U . . .
O1 O 0.310(2) 0.4338(15) 0.4957(9) 0.079(6) Uani 0.5 1 d . U P A -1
C31 C 0.282(4) 0.483(3) 0.5390(15) 0.084(10) Uani 0.5 1 d . U P A -1
H31A H 0.359488 0.506920 0.558612 0.101 Uiso 0.5 1 calc R U P A -1
H31B H 0.235956 0.447152 0.561863 0.101 Uiso 0.5 1 calc R U P A -1
C32 C 0.198(4) 0.559(3) 0.5130(17) 0.089(11) Uani 0.5 1 d . U P A -1
H32A H 0.107636 0.542973 0.508668 0.106 Uiso 0.5 1 calc R U P A -1
H32B H 0.209219 0.615222 0.532665 0.106 Uiso 0.5 1 calc R U P A -1
C34 C 0.310(4) 0.489(2) 0.4527(13) 0.073(8) Uani 0.5 1 d . U P A -1
H34A H 0.396777 0.502502 0.446403 0.087 Uiso 0.5 1 calc R U P A -1
H34B H 0.265716 0.460189 0.421940 0.087 Uiso 0.5 1 calc R U P A -1
C33 C 0.249(6) 0.566(4) 0.463(2) 0.120(17) Uani 0.5 1 d . U P A -1
H33A H 0.179200 0.576868 0.434978 0.144 Uiso 0.5 1 calc R U P A -1
H33B H 0.308046 0.616302 0.463281 0.144 Uiso 0.5 1 calc R U P A -1
O2 O 0.623(3) 0.021(2) 0.5215(12) 0.110(9) Uani 0.5 1 d D U P B -2
C35 C 0.518(3) 0.037(3) 0.5433(12) 0.088(11) Uani 0.5 1 d D U P B -2
H35A H 0.530987 0.091297 0.564638 0.105 Uiso 0.5 1 calc R U P B -2
H35B H 0.502945 -0.012452 0.566180 0.105 Uiso 0.5 1 calc R U P B -2
C36 C 0.403(3) 0.050(3) 0.5051(19) 0.095(13) Uani 0.5 1 d D U P B -2
H36A H 0.386783 0.113421 0.498099 0.114 Uiso 0.5 1 calc R U P B -2
H36B H 0.328470 0.022709 0.517152 0.114 Uiso 0.5 1 calc R U P B -2
C37 C 0.439(6) 0.003(6) 0.4583(17) 0.22(4) Uani 0.5 1 d D U P B -2
H37A H 0.437813 0.043569 0.428709 0.258 Uiso 0.5 1 calc R U P B -2
H37B H 0.383592 -0.048224 0.448792 0.258 Uiso 0.5 1 calc R U P B -2
C38 C 0.570(5) -0.025(3) 0.4790(17) 0.113(17) Uani 0.5 1 d D U P B -2
H38A H 0.568924 -0.088284 0.487697 0.136 Uiso 0.5 1 calc R U P B -2
H38B H 0.624812 -0.017496 0.451590 0.136 Uiso 0.5 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C18 2.122(9) . ?
Rh C17 2.131(9) . ?
Rh C21 2.135(9) . ?
Rh C20 2.151(8) . ?
Rh C9 2.214(8) . ?
Rh C10 2.232(8) . ?
Rh C2 2.262(8) . ?
Rh C1 2.384(7) 7_566 ?
Rh C1 2.388(7) . ?
C1 C1 1.449(16) 7_566 ?
C1 C2 1.457(11) . ?
C1 C10 1.468(11) 7_566 ?
C2 C9 1.441(12) . ?
C2 C3 1.457(13) . ?
C3 C4 1.378(14) . ?
C3 C8 1.418(14) . ?
C4 C5 1.392(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.433(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(12) . ?
C11 C16 1.396(15) . ?
C11 C12 1.414(15) . ?
C12 C13 1.409(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.43(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.415(13) . ?
C17 C22 1.534(14) . ?
C17 H17 1.0000 . ?
C18 C19 1.540(14) . ?
C18 H18 1.0000 . ?
C19 C20 1.531(15) . ?
C19 C23 1.535(12) . ?
C19 H19 1.0000 . ?
C20 C21 1.434(13) . ?
C20 H20 1.0000 . ?
C21 C22 1.541(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.557(12) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O1 C34 1.41(4) . ?
O1 C31 1.43(4) . ?
C31 C32 1.57(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.50(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C33 1.37(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2 C35 1.350(19) . ?
O2 C38 1.376(19) . ?
C35 C36 1.50(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.51(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.51(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 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
C18 Rh C17 38.8(3) . . ?
C18 Rh C21 80.0(4) . . ?
C17 Rh C21 66.2(4) . . ?
C18 Rh C20 66.8(4) . . ?
C17 Rh C20 79.8(4) . . ?
C21 Rh C20 39.1(3) . . ?
C18 Rh C9 117.1(3) . . ?
C17 Rh C9 143.4(3) . . ?
C21 Rh C9 148.9(4) . . ?
C20 Rh C9 120.6(3) . . ?
C18 Rh C10 107.8(4) . . ?
C17 Rh C10 112.3(3) . . ?
C21 Rh C10 166.0(3) . . ?
C20 Rh C10 154.6(3) . . ?
C9 Rh C10 37.6(3) . . ?
C18 Rh C2 149.3(3) . . ?
C17 Rh C2 170.6(3) . . ?
C21 Rh C2 115.6(4) . . ?
C20 Rh C2 107.6(4) . . ?
C9 Rh C2 37.6(3) . . ?
C10 Rh C2 63.4(3) . . ?
C18 Rh C1 130.9(3) . 7_566 ?
C17 Rh C1 110.4(3) . 7_566 ?
C21 Rh C1 129.4(3) . 7_566 ?
C20 Rh C1 161.3(4) . 7_566 ?
C9 Rh C1 60.5(3) . 7_566 ?
C10 Rh C1 36.9(3) . 7_566 ?
C2 Rh C1 60.8(3) . 7_566 ?
C18 Rh C1 166.3(3) . . ?
C17 Rh C1 134.3(3) . . ?
C21 Rh C1 108.9(3) . . ?
C20 Rh C1 126.7(4) . . ?
C9 Rh C1 60.5(3) . . ?
C10 Rh C1 61.4(3) . . ?
C2 Rh C1 36.4(3) . . ?
C1 Rh C1 35.4(4) 7_566 . ?
C1 C1 C2 108.2(8) 7_566 . ?
C1 C1 C10 108.2(8) 7_566 7_566 ?
C2 C1 C10 143.6(8) . 7_566 ?
C1 C1 Rh 72.5(5) 7_566 7_566 ?
C2 C1 Rh 125.5(5) . 7_566 ?
C10 C1 Rh 65.9(4) 7_566 7_566 ?
C1 C1 Rh 72.2(5) 7_566 . ?
C2 C1 Rh 67.1(4) . . ?
C10 C1 Rh 126.6(5) 7_566 . ?
Rh C1 Rh 144.6(4) 7_566 . ?
C9 C2 C1 106.4(7) . . ?
C9 C2 C3 121.8(7) . . ?
C1 C2 C3 130.2(8) . . ?
C9 C2 Rh 69.4(4) . . ?
C1 C2 Rh 76.5(4) . . ?
C3 C2 Rh 129.7(6) . . ?
C4 C3 C8 117.8(9) . . ?
C4 C3 C2 121.8(9) . . ?
C8 C3 C2 119.8(9) . . ?
C3 C4 C5 121.1(11) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.6(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.8(12) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.3(12) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 121.4(10) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C10 C9 C2 110.6(7) . . ?
C10 C9 Rh 71.9(4) . . ?
C2 C9 Rh 73.0(4) . . ?
C10 C9 H9 124.7 . . ?
C2 C9 H9 124.7 . . ?
Rh C9 H9 121.9 . . ?
C9 C10 C11 123.3(8) . . ?
C9 C10 C1 106.2(7) . 7_566 ?
C11 C10 C1 128.7(8) . 7_566 ?
C9 C10 Rh 70.5(5) . . ?
C11 C10 Rh 129.0(6) . . ?
C1 C10 Rh 77.2(4) 7_566 . ?
C16 C11 C12 119.7(10) . . ?
C16 C11 C10 120.0(9) . . ?
C12 C11 C10 120.2(9) . . ?
C13 C12 C11 118.1(12) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 122.8(13) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 119.7(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.7(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C11 C16 C15 121.0(11) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 106.6(8) . . ?
C18 C17 Rh 70.2(5) . . ?
C22 C17 Rh 97.8(6) . . ?
C18 C17 H17 122.9 . . ?
C22 C17 H17 122.9 . . ?
Rh C17 H17 122.9 . . ?
C17 C18 C19 105.2(8) . . ?
C17 C18 Rh 70.9(5) . . ?
C19 C18 Rh 97.0(6) . . ?
C17 C18 H18 123.4 . . ?
C19 C18 H18 123.4 . . ?
Rh C18 H18 123.4 . . ?
C20 C19 C23 102.3(8) . . ?
C20 C19 C18 100.0(7) . . ?
C23 C19 C18 102.2(8) . . ?
C20 C19 H19 116.6 . . ?
C23 C19 H19 116.6 . . ?
C18 C19 H19 116.6 . . ?
C21 C20 C19 105.2(8) . . ?
C21 C20 Rh 69.9(5) . . ?
C19 C20 Rh 96.1(6) . . ?
C21 C20 H20 123.8 . . ?
C19 C20 H20 123.8 . . ?
Rh C20 H20 123.8 . . ?
C20 C21 C22 105.9(8) . . ?
C20 C21 Rh 71.0(5) . . ?
C22 C21 Rh 97.4(6) . . ?
C20 C21 H21 123.1 . . ?
C22 C21 H21 123.1 . . ?
Rh C21 H21 123.1 . . ?
C17 C22 C21 98.5(7) . . ?
C17 C22 C23 101.2(8) . . ?
C21 C22 C23 101.5(8) . . ?
C17 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C19 C23 C22 93.8(7) . . ?
C19 C23 H23A 113.0 . . ?
C22 C23 H23A 113.0 . . ?
C19 C23 H23B 113.0 . . ?
C22 C23 H23B 113.0 . . ?
H23A C23 H23B 110.4 . . ?
C34 O1 C31 110(3) . . ?
O1 C31 C32 102(3) . . ?
O1 C31 H31A 111.4 . . ?
C32 C31 H31A 111.4 . . ?
O1 C31 H31B 111.4 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
C33 C32 C31 100(4) . . ?
C33 C32 H32A 111.7 . . ?
C31 C32 H32A 111.7 . . ?
C33 C32 H32B 111.7 . . ?
C31 C32 H32B 111.7 . . ?
H32A C32 H32B 109.5 . . ?
C33 C34 O1 108(3) . . ?
C33 C34 H34A 110.1 . . ?
O1 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
O1 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C34 C33 C32 110(5) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 O2 C38 99(3) . . ?
O2 C35 C36 113(3) . . ?
O2 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
O2 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 102.9(17) . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C37 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 99(2) . . ?
C36 C37 H37A 112.0 . . ?
C38 C37 H37A 112.0 . . ?
C36 C37 H37B 112.0 . . ?
C38 C37 H37B 112.0 . . ?
H37A C37 H37B 109.7 . . ?
O2 C38 C37 115(4) . . ?
O2 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
O2 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?

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
C1 C1 C2 C9 2.7(10) 7_566 . . . ?
C10 C1 C2 C9 -175.5(10) 7_566 . . . ?
Rh C1 C2 C9 -78.4(8) 7_566 . . . ?
Rh C1 C2 C9 63.4(5) . . . . ?
C1 C1 C2 C3 168.2(9) 7_566 . . . ?
C10 C1 C2 C3 -10.0(17) 7_566 . . . ?
Rh C1 C2 C3 87.1(10) 7_566 . . . ?
Rh C1 C2 C3 -131.1(9) . . . . ?
C1 C1 C2 Rh -60.7(7) 7_566 . . . ?
C10 C1 C2 Rh 121.1(11) 7_566 . . . ?
Rh C1 C2 Rh -141.8(6) 7_566 . . . ?
C9 C2 C3 C4 131.2(10) . . . . ?
C1 C2 C3 C4 -32.4(14) . . . . ?
Rh C2 C3 C4 -140.1(8) . . . . ?
C9 C2 C3 C8 -39.6(12) . . . . ?
C1 C2 C3 C8 156.8(9) . . . . ?
Rh C2 C3 C8 49.0(12) . . . . ?
C8 C3 C4 C5 -1.3(16) . . . . ?
C2 C3 C4 C5 -172.3(11) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C3 -0.8(19) . . . . ?
C4 C3 C8 C7 0.8(16) . . . . ?
C2 C3 C8 C7 172.0(10) . . . . ?
C1 C2 C9 C10 -5.7(9) . . . . ?
C3 C2 C9 C10 -172.8(7) . . . . ?
Rh C2 C9 C10 62.5(6) . . . . ?
C1 C2 C9 Rh -68.3(5) . . . . ?
C3 C2 C9 Rh 124.7(8) . . . . ?
C2 C9 C10 C11 172.3(7) . . . . ?
Rh C9 C10 C11 -124.5(8) . . . . ?
C2 C9 C10 C1 6.4(9) . . . 7_566 ?
Rh C9 C10 C1 69.6(5) . . . 7_566 ?
C2 C9 C10 Rh -63.2(6) . . . . ?
C9 C10 C11 C16 -136.8(10) . . . . ?
C1 C10 C11 C16 25.7(14) 7_566 . . . ?
Rh C10 C11 C16 132.1(9) . . . . ?
C9 C10 C11 C12 40.6(13) . . . . ?
C1 C10 C11 C12 -156.9(9) 7_566 . . . ?
Rh C10 C11 C12 -50.5(12) . . . . ?
C16 C11 C12 C13 0.4(16) . . . . ?
C10 C11 C12 C13 -177.0(10) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C12 C11 C16 C15 0.8(16) . . . . ?
C10 C11 C16 C15 178.2(10) . . . . ?
C14 C15 C16 C11 -0.7(19) . . . . ?
C22 C17 C18 C19 -0.2(9) . . . . ?
Rh C17 C18 C19 92.3(6) . . . . ?
C22 C17 C18 Rh -92.5(6) . . . . ?
C17 C18 C19 C20 -71.0(8) . . . . ?
Rh C18 C19 C20 1.1(7) . . . . ?
C17 C18 C19 C23 34.0(9) . . . . ?
Rh C18 C19 C23 106.1(7) . . . . ?
C23 C19 C20 C21 -35.2(9) . . . . ?
C18 C19 C20 C21 69.7(8) . . . . ?
C23 C19 C20 Rh -106.0(6) . . . . ?
C18 C19 C20 Rh -1.1(7) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
Rh C20 C21 C22 92.6(6) . . . . ?
C19 C20 C21 Rh -91.1(6) . . . . ?
C18 C17 C22 C21 70.6(8) . . . . ?
Rh C17 C22 C21 -1.0(6) . . . . ?
C18 C17 C22 C23 -32.9(9) . . . . ?
Rh C17 C22 C23 -104.6(6) . . . . ?
C20 C21 C22 C17 -71.3(8) . . . . ?
Rh C21 C22 C17 1.0(6) . . . . ?
C20 C21 C22 C23 32.0(9) . . . . ?
Rh C21 C22 C23 104.4(6) . . . . ?
C20 C19 C23 C22 52.1(9) . . . . ?
C18 C19 C23 C22 -51.2(9) . . . . ?
C17 C22 C23 C19 50.6(9) . . . . ?
C21 C22 C23 C19 -50.6(9) . . . . ?
C34 O1 C31 C32 29(4) . . . . ?
O1 C31 C32 C33 -29(5) . . . . ?
C31 O1 C34 C33 -17(4) . . . . ?
O1 C34 C33 C32 -4(6) . . . . ?
C31 C32 C33 C34 21(7) . . . . ?
C38 O2 C35 C36 -33(5) . . . . ?
O2 C35 C36 C37 23(7) . . . . ?
C35 C36 C37 C38 -2(7) . . . . ?
C35 O2 C38 C37 32(6) . . . . ?
C36 C37 C38 O2 -19(9) . . . . ?

_refine_diff_density_max         5.393
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_s21uh8
_database_code_depnum_ccdc_archive 'CCDC 2309146'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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 H46 Ir2'
_chemical_formula_sum            'C48 H46 Ir2'
_chemical_formula_weight         1007.25

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'
Ir Ir -1.4442 7.9887 '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                   10.4071(2)
_cell_length_b                   18.5544(5)
_cell_length_c                   19.0926(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.209(2)
_cell_angle_gamma                90
_cell_volume                     3589.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17228
_cell_measurement_theta_min      3.8550
_cell_measurement_theta_max      27.4380

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    7.442
_shelx_estimated_absorpt_T_min   0.093
_shelx_estimated_absorpt_T_max   0.564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 25 -2 0.0355
-5 -25 2 0.0497
0 -19 18 0.2065
-5 1 -23 0.3395
0 1 26 0.2334
14 -2 -14 0.0901
-14 2 14 0.1009
15 -2 -3 0.1572
6 24 -4 0.0337
6 23 0 0.0570
7 -22 -7 0.0954
-2 -8 -24 0.2882
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.5040 24.9051 -2.3573 0.9667 -0.2316 0.1086
-4.5359 -24.8894 2.1954 -0.9659 0.2315 -0.1156
0.2341 -18.5821 18.3354 -0.7379 0.1759 0.6516
-4.7452 0.9538 -22.7683 0.0597 -0.0131 -0.9981
0.3709 1.3338 25.9949 0.0091 0.3166 0.9485
13.8048 -2.3743 -14.3631 -0.0256 -0.9996 0.0106
-13.9417 2.3545 13.6870 0.0256 0.9989 -0.0401
14.5594 -1.8866 -3.4934 -0.0227 -0.9025 0.4301
5.7957 23.9903 -4.0681 0.9385 -0.3316 0.0958
6.4880 23.3102 0.0686 0.9078 -0.3206 0.2703
7.1969 -22.4723 -6.8973 -0.8238 -0.5668 0.0089
-2.2464 -8.1610 -23.6184 -0.2788 -0.1933 -0.9407
_exptl_absorpt_correction_T_min  0.35394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.609
_oxdiff_exptl_absorpt_empirical_full_max 1.942
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            39304
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8218
_reflns_number_gt                7096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+7.1655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8218
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Ir1 Ir 0.96457(2) 0.45687(2) 0.60528(2) 0.01268(5) Uani 1 1 d . . . . .
C1 C 1.1134(4) 0.4297(3) 0.5419(2) 0.0140(9) Uani 1 1 d . . . . .
C2 C 1.2475(4) 0.4014(3) 0.5737(2) 0.0140(9) Uani 1 1 d . . . . .
C3 C 1.3422(4) 0.4423(3) 0.6211(2) 0.0188(10) Uani 1 1 d . . . . .
H3 H 1.322114 0.490133 0.632897 0.023 Uiso 1 1 calc R U . . .
C4 C 1.4652(5) 0.4133(3) 0.6509(3) 0.0263(12) Uani 1 1 d . . . . .
H4 H 1.529511 0.441660 0.682423 0.032 Uiso 1 1 calc R U . . .
C5 C 1.4951(5) 0.3441(3) 0.6353(3) 0.0276(12) Uani 1 1 d . . . . .
H5 H 1.579364 0.324428 0.656398 0.033 Uiso 1 1 calc R U . . .
C6 C 1.4024(5) 0.3028(3) 0.5890(3) 0.0276(12) Uani 1 1 d . . . . .
H6 H 1.422570 0.254725 0.578281 0.033 Uiso 1 1 calc R U . . .
C7 C 1.2798(5) 0.3319(3) 0.5581(2) 0.0210(10) Uani 1 1 d . . . . .
H7 H 1.216856 0.303538 0.525765 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9999(4) 0.3836(3) 0.5206(2) 0.0129(9) Uani 1 1 d . . . . .
H8 H 1.002259 0.329847 0.524386 0.015 Uiso 1 1 calc R U . . .
C9 C 0.8839(4) 0.4250(3) 0.4910(2) 0.0132(9) Uani 1 1 d . . . . .
C10 C 0.7541(4) 0.3907(3) 0.4602(2) 0.0144(9) Uani 1 1 d . . . . .
C11 C 0.7511(5) 0.3291(3) 0.4181(2) 0.0210(10) Uani 1 1 d . . . . .
H11 H 0.830723 0.310247 0.409160 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6322(5) 0.2952(3) 0.3893(3) 0.0277(12) Uani 1 1 d . . . . .
H12 H 0.630742 0.253346 0.360509 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5157(5) 0.3218(3) 0.4020(3) 0.0289(13) Uani 1 1 d . . . . .
H13 H 0.434395 0.298414 0.381978 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5184(5) 0.3821(3) 0.4438(3) 0.0260(12) Uani 1 1 d . . . . .
H14 H 0.438558 0.400087 0.453236 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6365(5) 0.4170(3) 0.4725(3) 0.0207(10) Uani 1 1 d . . . . .
H15 H 0.636789 0.459180 0.500724 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9296(4) 0.4981(3) 0.4840(2) 0.0138(9) Uani 1 1 d . . . . .
C17 C 0.8102(4) 0.4274(3) 0.6537(2) 0.0157(10) Uani 1 1 d . . . . .
H17 H 0.739028 0.398580 0.621837 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8033(5) 0.5025(3) 0.6387(2) 0.0210(11) Uani 1 1 d . . . . .
H18 H 0.728249 0.516419 0.598137 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8415(6) 0.5599(3) 0.6955(3) 0.0316(13) Uani 1 1 d . . . . .
H19A H 0.775765 0.560993 0.725618 0.038 Uiso 1 1 calc R U . . .
H19B H 0.840136 0.607475 0.671816 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9787(6) 0.5469(3) 0.7435(3) 0.0306(13) Uani 1 1 d . . . . .
H20A H 1.020278 0.593746 0.760104 0.037 Uiso 1 1 calc R U . . .
H20B H 0.970380 0.518961 0.786457 0.037 Uiso 1 1 calc R U . . .
C21 C 1.0655(5) 0.5060(3) 0.7032(2) 0.0241(12) Uani 1 1 d . . . . .
H21 H 1.148041 0.532064 0.699879 0.029 Uiso 1 1 calc R U . . .
C22 C 1.0787(4) 0.4297(3) 0.7073(2) 0.0213(11) Uani 1 1 d . . . . .
H22 H 1.169241 0.411815 0.706979 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0041(5) 0.3826(3) 0.7499(2) 0.0220(11) Uani 1 1 d . . . . .
H23A H 1.038551 0.391541 0.801966 0.026 Uiso 1 1 calc R U . . .
H23B H 1.019970 0.331246 0.740509 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8548(5) 0.3974(3) 0.7303(2) 0.0223(11) Uani 1 1 d . . . . .
H24A H 0.806621 0.352039 0.734134 0.027 Uiso 1 1 calc R U . . .
H24B H 0.832607 0.432335 0.764900 0.027 Uiso 1 1 calc R U . . .
Ir2 Ir 0.92537(2) 0.08467(2) 0.56574(2) 0.01431(5) Uani 1 1 d . . . . .
C31 C 0.9362(4) 0.0815(3) 0.4507(2) 0.0156(9) Uani 1 1 d . . . . .
C32 C 0.9543(4) 0.1416(3) 0.4035(2) 0.0156(10) Uani 1 1 d . . . . .
C33 C 1.0554(5) 0.1917(3) 0.4226(2) 0.0225(11) Uani 1 1 d . . . . .
H33 H 1.113486 0.189395 0.468836 0.027 Uiso 1 1 calc R U . . .
C34 C 1.0720(6) 0.2453(3) 0.3743(3) 0.0311(13) Uani 1 1 d . . . . .
H34 H 1.142378 0.278837 0.387259 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9855(6) 0.2494(3) 0.3073(3) 0.0313(13) Uani 1 1 d . . . . .
H35 H 0.996025 0.286344 0.274562 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8852(5) 0.2006(3) 0.2883(3) 0.0290(12) Uani 1 1 d . . . . .
H36 H 0.826230 0.203542 0.242312 0.035 Uiso 1 1 calc R U . . .
C37 C 0.8694(5) 0.1469(3) 0.3358(2) 0.0226(11) Uani 1 1 d . . . . .
H37 H 0.799579 0.113127 0.322095 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8103(4) 0.0544(3) 0.4573(2) 0.0166(10) Uani 1 1 d . . . . .
H38 H 0.723290 0.075862 0.433154 0.020 Uiso 1 1 calc R U . . .
C39 C 0.8263(4) -0.0088(3) 0.5015(2) 0.0145(9) Uani 1 1 d . . . . .
C40 C 0.7147(4) -0.0530(3) 0.5117(2) 0.0155(9) Uani 1 1 d . . . . .
C41 C 0.6094(5) -0.0643(3) 0.4534(3) 0.0286(12) Uani 1 1 d . . . . .
H41 H 0.609437 -0.042153 0.408605 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5044(5) -0.1075(3) 0.4598(4) 0.0396(15) Uani 1 1 d . . . . .
H42 H 0.432241 -0.113920 0.419680 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5037(5) -0.1409(3) 0.5235(3) 0.0320(13) Uani 1 1 d . . . . .
H43 H 0.432040 -0.171160 0.527479 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6077(6) -0.1305(3) 0.5819(3) 0.0311(13) Uani 1 1 d . . . . .
H44 H 0.607727 -0.153963 0.626173 0.037 Uiso 1 1 calc R U . . .
C45 C 0.7117(5) -0.0863(3) 0.5766(3) 0.0243(11) Uani 1 1 d . . . . .
H45 H 0.781729 -0.078629 0.617570 0.029 Uiso 1 1 calc R U . . .
C46 C 0.9668(4) -0.0274(2) 0.5154(2) 0.0129(9) Uani 1 1 d . . . . .
C47 C 0.8288(5) 0.0908(3) 0.6522(2) 0.0218(11) Uani 1 1 d . . . . .
H47 H 0.750057 0.058581 0.646818 0.026 Uiso 1 1 calc R U . . .
C48 C 0.9520(5) 0.0547(3) 0.6747(2) 0.0219(11) Uani 1 1 d . . . . .
H48 H 0.943125 0.001733 0.681903 0.026 Uiso 1 1 calc R U . . .
C49 C 1.0757(5) 0.0873(3) 0.7227(3) 0.0292(13) Uani 1 1 d . . . . .
H49A H 1.151503 0.054661 0.724057 0.035 Uiso 1 1 calc R U . . .
H49B H 1.063056 0.091995 0.772368 0.035 Uiso 1 1 calc R U . . .
C50 C 1.1061(5) 0.1611(3) 0.6954(3) 0.0326(13) Uani 1 1 d . . . . .
H50A H 1.202629 0.169316 0.708268 0.039 Uiso 1 1 calc R U . . .
H50B H 1.063922 0.198893 0.719133 0.039 Uiso 1 1 calc R U . . .
C51 C 1.0562(5) 0.1673(3) 0.6138(3) 0.0242(11) Uani 1 1 d . . . . .
H51 H 1.127007 0.178108 0.587671 0.029 Uiso 1 1 calc R U . . .
C52 C 0.9309(5) 0.1966(3) 0.5804(3) 0.0238(11) Uani 1 1 d . . . . .
H52 H 0.930703 0.224426 0.535492 0.029 Uiso 1 1 calc R U . . .
C53 C 0.8313(6) 0.2227(3) 0.6205(3) 0.0302(13) Uani 1 1 d . . . . .
H53A H 0.747037 0.232942 0.585704 0.036 Uiso 1 1 calc R U . . .
H53B H 0.863083 0.268250 0.645515 0.036 Uiso 1 1 calc R U . . .
C54 C 0.8065(5) 0.1676(3) 0.6757(3) 0.0287(12) Uani 1 1 d . . . . .
H54A H 0.866784 0.177415 0.722946 0.034 Uiso 1 1 calc R U . . .
H54B H 0.714745 0.172477 0.681442 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C22 2.098(4) . ?
Ir1 C17 2.101(4) . ?
Ir1 C18 2.105(5) . ?
Ir1 C21 2.129(5) . ?
Ir1 C8 2.206(4) . ?
Ir1 C1 2.229(4) . ?
Ir1 C9 2.231(4) . ?
Ir1 C16 2.382(4) 3_766 ?
Ir1 C16 2.386(4) . ?
C1 C8 1.439(6) . ?
C1 C16 1.462(7) 3_766 ?
C1 C2 1.485(6) . ?
C2 C7 1.382(7) . ?
C2 C3 1.400(6) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.433(6) . ?
C8 H8 1.0000 . ?
C9 C16 1.454(6) . ?
C9 C10 1.487(6) . ?
C10 C15 1.387(6) . ?
C10 C11 1.394(7) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.455(8) 3_766 ?
C17 C18 1.420(7) . ?
C17 C24 1.535(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.507(7) . ?
C18 H18 1.0000 . ?
C19 C20 1.530(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.424(7) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(6) . ?
C22 H22 1.0000 . ?
C23 C24 1.538(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Ir2 C52 2.094(5) . ?
Ir2 C48 2.110(4) . ?
Ir2 C51 2.115(5) . ?
Ir2 C47 2.122(4) . ?
Ir2 C38 2.215(4) . ?
Ir2 C31 2.225(4) . ?
Ir2 C39 2.235(4) . ?
Ir2 C46 2.363(4) 3_756 ?
Ir2 C46 2.371(4) . ?
C31 C38 1.435(6) . ?
C31 C46 1.466(6) 3_756 ?
C31 C32 1.472(6) . ?
C32 C33 1.389(7) . ?
C32 C37 1.392(6) . ?
C33 C34 1.393(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.432(6) . ?
C38 H38 1.0000 . ?
C39 C46 1.466(6) . ?
C39 C40 1.472(6) . ?
C40 C41 1.388(7) . ?
C40 C45 1.391(7) . ?
C41 C42 1.382(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.366(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C46 1.430(8) 3_756 ?
C47 C48 1.422(7) . ?
C47 C54 1.528(7) . ?
C47 H47 1.0000 . ?
C48 C49 1.524(7) . ?
C48 H48 1.0000 . ?
C49 C50 1.525(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.530(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.422(7) . ?
C51 H51 1.0000 . ?
C52 C53 1.503(7) . ?
C52 H52 1.0000 . ?
C53 C54 1.532(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
C22 Ir1 C17 81.75(17) . . ?
C22 Ir1 C18 97.87(18) . . ?
C17 Ir1 C18 39.46(19) . . ?
C22 Ir1 C21 39.4(2) . . ?
C17 Ir1 C21 89.90(18) . . ?
C18 Ir1 C21 80.17(19) . . ?
C22 Ir1 C8 112.22(19) . . ?
C17 Ir1 C8 115.76(17) . . ?
C18 Ir1 C8 138.40(17) . . ?
C21 Ir1 C8 140.89(18) . . ?
C22 Ir1 C1 97.65(17) . . ?
C17 Ir1 C1 151.14(18) . . ?
C18 Ir1 C1 162.99(18) . . ?
C21 Ir1 C1 107.99(18) . . ?
C8 Ir1 C1 37.86(15) . . ?
C22 Ir1 C9 148.29(19) . . ?
C17 Ir1 C9 101.95(17) . . ?
C18 Ir1 C9 104.79(17) . . ?
C21 Ir1 C9 166.44(18) . . ?
C8 Ir1 C9 37.68(15) . . ?
C1 Ir1 C9 64.04(15) . . ?
C22 Ir1 C16 119.49(16) . 3_766 ?
C17 Ir1 C16 158.64(15) . 3_766 ?
C18 Ir1 C16 127.40(18) . 3_766 ?
C21 Ir1 C16 105.19(17) . 3_766 ?
C8 Ir1 C16 60.65(16) . 3_766 ?
C1 Ir1 C16 36.78(16) . 3_766 ?
C9 Ir1 C16 61.66(15) . 3_766 ?
C22 Ir1 C16 155.02(16) . . ?
C17 Ir1 C16 123.23(15) . . ?
C18 Ir1 C16 102.10(16) . . ?
C21 Ir1 C16 130.53(18) . . ?
C8 Ir1 C16 60.06(16) . . ?
C1 Ir1 C16 61.13(16) . . ?
C9 Ir1 C16 36.51(16) . . ?
C16 Ir1 C16 35.54(18) 3_766 . ?
C8 C1 C16 106.3(4) . 3_766 ?
C8 C1 C2 122.7(4) . . ?
C16 C1 C2 130.4(4) 3_766 . ?
C8 C1 Ir1 70.2(2) . . ?
C16 C1 Ir1 77.3(2) 3_766 . ?
C2 C1 Ir1 124.3(3) . . ?
C7 C2 C3 118.4(4) . . ?
C7 C2 C1 119.6(4) . . ?
C3 C2 C1 122.0(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.1(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C1 110.8(4) . . ?
C9 C8 Ir1 72.1(2) . . ?
C1 C8 Ir1 71.9(2) . . ?
C9 C8 H8 124.6 . . ?
C1 C8 H8 124.6 . . ?
Ir1 C8 H8 124.6 . . ?
C8 C9 C16 105.8(4) . . ?
C8 C9 C10 122.3(4) . . ?
C16 C9 C10 130.5(4) . . ?
C8 C9 Ir1 70.2(2) . . ?
C16 C9 Ir1 77.6(2) . . ?
C10 C9 Ir1 127.2(3) . . ?
C15 C10 C11 118.8(4) . . ?
C15 C10 C9 122.7(4) . . ?
C11 C10 C9 118.5(4) . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C9 C16 C16 109.0(5) . 3_766 ?
C9 C16 C1 143.6(4) . 3_766 ?
C16 C16 C1 107.4(5) 3_766 3_766 ?
C9 C16 Ir1 127.4(3) . 3_766 ?
C16 C16 Ir1 72.4(3) 3_766 3_766 ?
C1 C16 Ir1 65.9(2) 3_766 3_766 ?
C9 C16 Ir1 65.9(2) . . ?
C16 C16 Ir1 72.1(3) 3_766 . ?
C1 C16 Ir1 126.1(3) 3_766 . ?
Ir1 C16 Ir1 144.46(18) 3_766 . ?
C18 C17 C24 122.7(4) . . ?
C18 C17 Ir1 70.4(2) . . ?
C24 C17 Ir1 114.8(3) . . ?
C18 C17 H17 113.9 . . ?
C24 C17 H17 113.9 . . ?
Ir1 C17 H17 113.9 . . ?
C17 C18 C19 123.7(4) . . ?
C17 C18 Ir1 70.1(3) . . ?
C19 C18 Ir1 113.8(3) . . ?
C17 C18 H18 113.9 . . ?
C19 C18 H18 113.9 . . ?
Ir1 C18 H18 113.9 . . ?
C18 C19 C20 112.1(4) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.9(4) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 122.0(4) . . ?
C22 C21 Ir1 69.1(3) . . ?
C20 C21 Ir1 115.4(3) . . ?
C22 C21 H21 114.2 . . ?
C20 C21 H21 114.2 . . ?
Ir1 C21 H21 114.2 . . ?
C21 C22 C23 123.1(4) . . ?
C21 C22 Ir1 71.5(3) . . ?
C23 C22 Ir1 112.6(3) . . ?
C21 C22 H22 114.1 . . ?
C23 C22 H22 114.1 . . ?
Ir1 C22 H22 114.1 . . ?
C22 C23 C24 112.2(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C17 C24 C23 111.4(4) . . ?
C17 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C17 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C52 Ir2 C48 97.8(2) . . ?
C52 Ir2 C51 39.5(2) . . ?
C48 Ir2 C51 80.6(2) . . ?
C52 Ir2 C47 81.2(2) . . ?
C48 Ir2 C47 39.28(19) . . ?
C51 Ir2 C47 89.80(19) . . ?
C52 Ir2 C38 111.63(19) . . ?
C48 Ir2 C38 140.94(19) . . ?
C51 Ir2 C38 138.26(18) . . ?
C47 Ir2 C38 119.32(18) . . ?
C52 Ir2 C31 98.71(18) . . ?
C48 Ir2 C31 160.31(19) . . ?
C51 Ir2 C31 105.91(18) . . ?
C47 Ir2 C31 155.30(18) . . ?
C38 Ir2 C31 37.72(16) . . ?
C52 Ir2 C39 146.87(18) . . ?
C48 Ir2 C39 106.09(18) . . ?
C51 Ir2 C39 166.07(18) . . ?
C47 Ir2 C39 103.12(18) . . ?
C38 Ir2 C39 37.54(16) . . ?
C31 Ir2 C39 63.83(16) . . ?
C52 Ir2 C46 122.04(17) . 3_756 ?
C48 Ir2 C46 123.59(17) . 3_756 ?
C51 Ir2 C46 104.77(17) . 3_756 ?
C47 Ir2 C46 156.07(18) . 3_756 ?
C38 Ir2 C46 60.62(16) . 3_756 ?
C31 Ir2 C46 37.11(16) . 3_756 ?
C39 Ir2 C46 61.32(15) . 3_756 ?
C52 Ir2 C46 157.16(17) . . ?
C48 Ir2 C46 100.00(17) . . ?
C51 Ir2 C46 130.75(18) . . ?
C47 Ir2 C46 121.59(18) . . ?
C38 Ir2 C46 60.53(16) . . ?
C31 Ir2 C46 61.46(16) . . ?
C39 Ir2 C46 36.96(15) . . ?
C46 Ir2 C46 35.2(2) 3_756 . ?
C38 C31 C46 105.8(4) . 3_756 ?
C38 C31 C32 124.4(4) . . ?
C46 C31 C32 128.1(4) 3_756 . ?
C38 C31 Ir2 70.8(2) . . ?
C46 C31 Ir2 76.6(2) 3_756 . ?
C32 C31 Ir2 128.8(3) . . ?
C33 C32 C37 118.6(4) . . ?
C33 C32 C31 122.7(4) . . ?
C37 C32 C31 118.7(4) . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 121.0(5) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C31 110.7(4) . . ?
C39 C38 Ir2 72.0(2) . . ?
C31 C38 Ir2 71.5(2) . . ?
C39 C38 H38 124.7 . . ?
C31 C38 H38 124.7 . . ?
Ir2 C38 H38 124.7 . . ?
C38 C39 C46 106.1(4) . . ?
C38 C39 C40 123.1(4) . . ?
C46 C39 C40 129.0(4) . . ?
C38 C39 Ir2 70.5(3) . . ?
C46 C39 Ir2 76.6(2) . . ?
C40 C39 Ir2 129.7(3) . . ?
C41 C40 C45 118.2(5) . . ?
C41 C40 C39 118.7(4) . . ?
C45 C40 C39 123.1(4) . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.5(5) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C46 C46 C31 108.6(5) 3_756 3_756 ?
C46 C46 C39 108.3(5) 3_756 . ?
C31 C46 C39 143.1(4) 3_756 . ?
C46 C46 Ir2 72.7(3) 3_756 3_756 ?
C31 C46 Ir2 66.3(2) 3_756 3_756 ?
C39 C46 Ir2 126.2(3) . 3_756 ?
C46 C46 Ir2 72.1(3) 3_756 . ?
C31 C46 Ir2 126.3(3) 3_756 . ?
C39 C46 Ir2 66.4(2) . . ?
Ir2 C46 Ir2 144.83(19) 3_756 . ?
C48 C47 C54 122.4(5) . . ?
C48 C47 Ir2 69.9(3) . . ?
C54 C47 Ir2 114.1(3) . . ?
C48 C47 H47 114.3 . . ?
C54 C47 H47 114.3 . . ?
Ir2 C47 H47 114.3 . . ?
C47 C48 C49 125.1(5) . . ?
C47 C48 Ir2 70.8(3) . . ?
C49 C48 Ir2 113.0(3) . . ?
C47 C48 H48 113.5 . . ?
C49 C48 H48 113.5 . . ?
Ir2 C48 H48 113.5 . . ?
C48 C49 C50 111.3(4) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 111.5(4) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C50 123.3(5) . . ?
C52 C51 Ir2 69.5(3) . . ?
C50 C51 Ir2 115.0(4) . . ?
C52 C51 H51 113.9 . . ?
C50 C51 H51 113.9 . . ?
Ir2 C51 H51 113.9 . . ?
C51 C52 C53 124.3(4) . . ?
C51 C52 Ir2 71.0(3) . . ?
C53 C52 Ir2 112.7(4) . . ?
C51 C52 H52 113.8 . . ?
C53 C52 H52 113.8 . . ?
Ir2 C52 H52 113.8 . . ?
C52 C53 C54 112.3(4) . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C47 C54 C53 111.0(4) . . ?
C47 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C47 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?

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
C8 C1 C2 C7 26.0(6) . . . . ?
C16 C1 C2 C7 -143.5(5) 3_766 . . . ?
Ir1 C1 C2 C7 113.1(4) . . . . ?
C8 C1 C2 C3 -151.9(4) . . . . ?
C16 C1 C2 C3 38.5(7) 3_766 . . . ?
Ir1 C1 C2 C3 -64.8(5) . . . . ?
C7 C2 C3 C4 0.5(7) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
C1 C2 C7 C6 -177.5(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C16 C1 C8 C9 -7.6(5) 3_766 . . . ?
C2 C1 C8 C9 -179.3(4) . . . . ?
Ir1 C1 C8 C9 62.0(3) . . . . ?
C16 C1 C8 Ir1 -69.6(3) 3_766 . . . ?
C2 C1 C8 Ir1 118.7(4) . . . . ?
C1 C8 C9 C16 8.3(5) . . . . ?
Ir1 C8 C9 C16 70.1(3) . . . . ?
C1 C8 C9 C10 175.9(4) . . . . ?
Ir1 C8 C9 C10 -122.2(4) . . . . ?
C1 C8 C9 Ir1 -61.9(3) . . . . ?
C8 C9 C10 C15 138.1(5) . . . . ?
C16 C9 C10 C15 -57.6(7) . . . . ?
Ir1 C9 C10 C15 49.4(6) . . . . ?
C8 C9 C10 C11 -41.0(6) . . . . ?
C16 C9 C10 C11 123.4(5) . . . . ?
Ir1 C9 C10 C11 -129.6(4) . . . . ?
C15 C10 C11 C12 0.1(7) . . . . ?
C9 C10 C11 C12 179.2(4) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C10 -1.0(7) . . . . ?
C11 C10 C15 C14 0.5(7) . . . . ?
C9 C10 C15 C14 -178.5(4) . . . . ?
C8 C9 C16 C16 -5.6(5) . . . 3_766 ?
C10 C9 C16 C16 -171.9(5) . . . 3_766 ?
Ir1 C9 C16 C16 59.4(4) . . . 3_766 ?
C8 C9 C16 C1 176.2(5) . . . 3_766 ?
C10 C9 C16 C1 9.9(9) . . . 3_766 ?
Ir1 C9 C16 C1 -118.9(6) . . . 3_766 ?
C8 C9 C16 Ir1 76.3(4) . . . 3_766 ?
C10 C9 C16 Ir1 -90.0(5) . . . 3_766 ?
Ir1 C9 C16 Ir1 141.3(3) . . . 3_766 ?
C8 C9 C16 Ir1 -65.0(3) . . . . ?
C10 C9 C16 Ir1 128.7(5) . . . . ?
C24 C17 C18 C19 1.5(7) . . . . ?
Ir1 C17 C18 C19 -106.0(5) . . . . ?
C24 C17 C18 Ir1 107.5(4) . . . . ?
C17 C18 C19 C20 51.2(7) . . . . ?
Ir1 C18 C19 C20 -30.0(6) . . . . ?
C18 C19 C20 C21 28.2(6) . . . . ?
C19 C20 C21 C22 -94.8(6) . . . . ?
C19 C20 C21 Ir1 -14.5(6) . . . . ?
C20 C21 C22 C23 2.2(7) . . . . ?
Ir1 C21 C22 C23 -105.4(4) . . . . ?
C20 C21 C22 Ir1 107.6(4) . . . . ?
C21 C22 C23 C24 52.1(6) . . . . ?
Ir1 C22 C23 C24 -29.9(5) . . . . ?
C18 C17 C24 C23 -92.1(5) . . . . ?
Ir1 C17 C24 C23 -10.3(5) . . . . ?
C22 C23 C24 C17 25.7(6) . . . . ?
C38 C31 C32 C33 143.5(5) . . . . ?
C46 C31 C32 C33 -53.3(7) 3_756 . . . ?
Ir2 C31 C32 C33 51.3(6) . . . . ?
C38 C31 C32 C37 -38.8(7) . . . . ?
C46 C31 C32 C37 124.3(5) 3_756 . . . ?
Ir2 C31 C32 C37 -131.1(4) . . . . ?
C37 C32 C33 C34 -1.0(7) . . . . ?
C31 C32 C33 C34 176.7(5) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C35 C36 C37 C32 0.2(8) . . . . ?
C33 C32 C37 C36 0.3(7) . . . . ?
C31 C32 C37 C36 -177.5(5) . . . . ?
C46 C31 C38 C39 7.6(5) 3_756 . . . ?
C32 C31 C38 C39 173.8(4) . . . . ?
Ir2 C31 C38 C39 -61.7(3) . . . . ?
C46 C31 C38 Ir2 69.2(3) 3_756 . . . ?
C32 C31 C38 Ir2 -124.5(4) . . . . ?
C31 C38 C39 C46 -7.6(5) . . . . ?
Ir2 C38 C39 C46 -69.0(3) . . . . ?
C31 C38 C39 C40 -173.3(4) . . . . ?
Ir2 C38 C39 C40 125.3(4) . . . . ?
C31 C38 C39 Ir2 61.4(3) . . . . ?
C38 C39 C40 C41 38.5(7) . . . . ?
C46 C39 C40 C41 -123.8(5) . . . . ?
Ir2 C39 C40 C41 129.7(4) . . . . ?
C38 C39 C40 C45 -144.0(5) . . . . ?
C46 C39 C40 C45 53.8(7) . . . . ?
Ir2 C39 C40 C45 -52.7(6) . . . . ?
C45 C40 C41 C42 0.1(8) . . . . ?
C39 C40 C41 C42 177.8(5) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C43 C44 C45 C40 -1.6(8) . . . . ?
C41 C40 C45 C44 1.3(8) . . . . ?
C39 C40 C45 C44 -176.3(5) . . . . ?
C38 C39 C46 C46 4.6(6) . . . 3_756 ?
C40 C39 C46 C46 169.1(4) . . . 3_756 ?
Ir2 C39 C46 C46 -60.2(4) . . . 3_756 ?
C38 C39 C46 C31 -175.5(6) . . . 3_756 ?
C40 C39 C46 C31 -10.9(9) . . . 3_756 ?
Ir2 C39 C46 C31 119.7(6) . . . 3_756 ?
C38 C39 C46 Ir2 -77.1(4) . . . 3_756 ?
C40 C39 C46 Ir2 87.5(5) . . . 3_756 ?
Ir2 C39 C46 Ir2 -141.8(3) . . . 3_756 ?
C38 C39 C46 Ir2 64.8(3) . . . . ?
C40 C39 C46 Ir2 -130.7(5) . . . . ?
C54 C47 C48 C49 -1.3(7) . . . . ?
Ir2 C47 C48 C49 105.2(5) . . . . ?
C54 C47 C48 Ir2 -106.5(4) . . . . ?
C47 C48 C49 C50 -49.9(7) . . . . ?
Ir2 C48 C49 C50 32.2(5) . . . . ?
C48 C49 C50 C51 -28.8(6) . . . . ?
C49 C50 C51 C52 94.1(6) . . . . ?
C49 C50 C51 Ir2 13.1(6) . . . . ?
C50 C51 C52 C53 -2.0(8) . . . . ?
Ir2 C51 C52 C53 105.1(5) . . . . ?
C50 C51 C52 Ir2 -107.1(5) . . . . ?
C51 C52 C53 C54 -49.5(7) . . . . ?
Ir2 C52 C53 C54 32.4(5) . . . . ?
C48 C47 C54 C53 93.5(6) . . . . ?
Ir2 C47 C54 C53 12.8(6) . . . . ?
C52 C53 C54 C47 -28.9(6) . . . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_s23uh11
_database_code_depnum_ccdc_archive 'CCDC 2309148'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         'C40 H38 Rh2, 2(C4 H8 O2)'
_chemical_formula_sum            'C48 H54 O4 Rh2'
_chemical_formula_weight         900.73

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'
O O 0.0492 0.0322 '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      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                   11.45331(12)
_cell_length_b                   11.67087(14)
_cell_length_c                   16.3454(2)
_cell_angle_alpha                70.0281(12)
_cell_angle_beta                 85.1666(10)
_cell_angle_gamma                76.5215(10)
_cell_volume                     1996.91(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31889
_cell_measurement_theta_min      4.1390
_cell_measurement_theta_max      72.7940

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    7.028
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_T_min  0.62331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.780
_oxdiff_exptl_absorpt_empirical_full_max 1.518
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            44268
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.969
_diffrn_reflns_theta_max         72.932
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7923
_reflns_number_gt                7791
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+1.8505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7923
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.33133(2) 0.62850(2) 1.02287(2) 0.01319(4) Uani 1 1 d . . . . .
Rh2 Rh 0.19072(2) 0.38913(2) 0.49817(2) 0.01355(4) Uani 1 1 d . . . . .
C1 C 0.52387(16) 0.55373(16) 0.97393(11) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.43957(16) 0.62798(17) 0.90311(12) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.45289(17) 0.73448(17) 0.82454(12) 0.0154(4) Uani 1 1 d . . . . .
C4 C 0.56587(17) 0.75278(18) 0.79042(12) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.636154 0.700003 0.820898 0.022 Uiso 1 1 calc R U . . .
C5 C 0.57649(19) 0.84731(19) 0.71241(13) 0.0210(4) Uani 1 1 d . . . . .
H5 H 0.653768 0.858914 0.690088 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4747(2) 0.92466(19) 0.66711(13) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.482019 0.988370 0.613339 0.028 Uiso 1 1 calc R U . . .
C7 C 0.36220(19) 0.90860(19) 0.70063(14) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.292245 0.962443 0.670259 0.029 Uiso 1 1 calc R U . . .
C8 C 0.35127(18) 0.81444(18) 0.77819(13) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.273633 0.803931 0.800286 0.024 Uiso 1 1 calc R U . . .
C9 C 0.34910(17) 0.55833(17) 0.90985(12) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.285101 0.580710 0.865584 0.018 Uiso 1 1 calc R U . . .
C10 C 0.36488(16) 0.45128(17) 0.98572(12) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.29078(17) 0.35748(18) 1.00269(12) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.16964(19) 0.3967(2) 0.97921(15) 0.0274(5) Uani 1 1 d . . . . .
H12 H 0.133187 0.483232 0.959789 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1025(2) 0.3099(2) 0.98412(17) 0.0365(6) Uani 1 1 d . . . . .
H13 H 0.020268 0.337314 0.967938 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1547(2) 0.1834(2) 1.01254(15) 0.0330(5) Uani 1 1 d . . . . .
H14 H 0.109072 0.124364 1.013928 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2729(2) 0.1433(2) 1.03880(14) 0.0276(5) Uani 1 1 d . . . . .
H15 H 0.307924 0.056427 1.060383 0.033 Uiso 1 1 calc R U . . .
C16 C 0.34094(19) 0.23001(18) 1.03367(13) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.422475 0.201868 1.051515 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2154(2) 0.5649(2) 1.13094(13) 0.0250(4) Uani 1 1 d . . . . .
H17A H 0.137206 0.622224 1.132672 0.030 Uiso 1 1 calc R U . . .
H17B H 0.210532 0.476110 1.148868 0.030 Uiso 1 1 calc R U . . .
C18 C 0.31470(19) 0.5898(2) 1.15980(12) 0.0233(4) Uani 1 1 d . . . . .
H18A H 0.372606 0.516689 1.196405 0.028 Uiso 1 1 calc R U . . .
H18B H 0.299355 0.662653 1.180226 0.028 Uiso 1 1 calc R U . . .
C19 C 0.21018(19) 0.80349(18) 0.98741(15) 0.0251(4) Uani 1 1 d . . . . .
H19A H 0.186267 0.841027 0.925462 0.030 Uiso 1 1 calc R U . . .
H19B H 0.142865 0.814034 1.028241 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3208(2) 0.81940(18) 1.00807(15) 0.0254(4) Uani 1 1 d . . . . .
H20A H 0.323340 0.839134 1.062095 0.030 Uiso 1 1 calc R U . . .
H20B H 0.366808 0.866168 0.959161 0.030 Uiso 1 1 calc R U . . .
C21 C -0.01879(16) 0.44294(16) 0.52412(12) 0.0129(3) Uani 1 1 d . . . . .
C22 C 0.05258(16) 0.38301(17) 0.60361(12) 0.0142(3) Uani 1 1 d . . . . .
C23 C 0.03655(17) 0.27723(17) 0.68207(12) 0.0152(4) Uani 1 1 d . . . . .
C24 C -0.07601(18) 0.24960(18) 0.70677(13) 0.0186(4) Uani 1 1 d . . . . .
H24 H -0.143180 0.294762 0.670056 0.022 Uiso 1 1 calc R U . . .
C25 C -0.09077(19) 0.15630(19) 0.78485(14) 0.0230(4) Uani 1 1 d . . . . .
H25 H -0.167704 0.137886 0.800974 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0064(2) 0.09054(19) 0.83881(13) 0.0256(4) Uani 1 1 d . . . . .
H26 H -0.004084 0.027911 0.892447 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1191(2) 0.1160(2) 0.81468(14) 0.0257(4) Uani 1 1 d . . . . .
H27 H 0.186080 0.070007 0.851431 0.031 Uiso 1 1 calc R U . . .
C28 C 0.13415(18) 0.20849(18) 0.73697(13) 0.0203(4) Uani 1 1 d . . . . .
H28 H 0.211614 0.225402 0.720805 0.024 Uiso 1 1 calc R U . . .
C29 C 0.12549(17) 0.46672(17) 0.60438(12) 0.0151(4) Uani 1 1 d . . . . .
H29 H 0.175122 0.456639 0.654888 0.018 Uiso 1 1 calc R U . . .
C30 C 0.11315(16) 0.56977(16) 0.52520(12) 0.0139(3) Uani 1 1 d . . . . .
C31 C 0.17062(17) 0.67609(17) 0.51196(12) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.28338(18) 0.65505(19) 0.54876(14) 0.0218(4) Uani 1 1 d . . . . .
H32 H 0.325693 0.571885 0.577026 0.026 Uiso 1 1 calc R U . . .
C33 C 0.33355(19) 0.7539(2) 0.54435(15) 0.0265(4) Uani 1 1 d . . . . .
H33 H 0.409088 0.738172 0.570692 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2742(2) 0.8762(2) 0.50158(15) 0.0280(5) Uani 1 1 d . . . . .
H34 H 0.309211 0.943972 0.498059 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1636(2) 0.89831(19) 0.46426(15) 0.0273(5) Uani 1 1 d . . . . .
H35 H 0.122741 0.981587 0.434693 0.033 Uiso 1 1 calc R U . . .
C36 C 0.11196(19) 0.79912(18) 0.46981(13) 0.0211(4) Uani 1 1 d . . . . .
H36 H 0.035559 0.815568 0.444478 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3304(2) 0.4655(2) 0.42002(15) 0.0286(5) Uani 1 1 d . . . . .
H37A H 0.321515 0.557012 0.403226 0.034 Uiso 1 1 calc R U . . .
H37B H 0.413571 0.417708 0.435815 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2665(2) 0.4240(2) 0.37096(14) 0.0312(5) Uani 1 1 d . . . . .
H38A H 0.309175 0.349912 0.355603 0.037 Uiso 1 1 calc R U . . .
H38B H 0.217122 0.489210 0.323015 0.037 Uiso 1 1 calc R U . . .
C39 C 0.31702(18) 0.21871(18) 0.54376(14) 0.0233(4) Uani 1 1 d . . . . .
H39A H 0.393872 0.212220 0.511277 0.028 Uiso 1 1 calc R U . . .
H39B H 0.326873 0.181155 0.607668 0.028 Uiso 1 1 calc R U . . .
C40 C 0.21989(19) 0.19713(18) 0.50844(14) 0.0233(4) Uani 1 1 d . . . . .
H40A H 0.168043 0.146914 0.550021 0.028 Uiso 1 1 calc R U . . .
H40B H 0.235164 0.178035 0.453455 0.028 Uiso 1 1 calc R U . . .
O1 O 0.37996(18) 0.3196(2) 0.72425(13) 0.0500(5) Uani 1 1 d . . . . .
O2 O 0.59090(16) 0.13991(19) 0.79760(12) 0.0425(4) Uani 1 1 d . . . . .
C41 C 0.4003(3) 0.2683(3) 0.81488(17) 0.0420(6) Uani 1 1 d . . . . .
H41A H 0.322493 0.266643 0.846087 0.050 Uiso 1 1 calc R U . . .
H41B H 0.441250 0.321440 0.833203 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4763(2) 0.1380(3) 0.83845(17) 0.0418(6) Uani 1 1 d . . . . .
H42A H 0.486218 0.101806 0.902402 0.050 Uiso 1 1 calc R U . . .
H42B H 0.436030 0.084986 0.819494 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5742(2) 0.1976(3) 0.70655(17) 0.0383(6) Uani 1 1 d . . . . .
H43A H 0.541655 0.143247 0.683512 0.046 Uiso 1 1 calc R U . . .
H43B H 0.652707 0.207338 0.678057 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4906(2) 0.3222(3) 0.68487(19) 0.0426(6) Uani 1 1 d . . . . .
H44A H 0.527707 0.378772 0.702434 0.051 Uiso 1 1 calc R U . . .
H44B H 0.479427 0.357415 0.620990 0.051 Uiso 1 1 calc R U . . .
O3 O 0.88298(16) 0.79765(18) 0.68871(12) 0.0426(5) Uani 1 1 d . . . . .
O4 O 1.0840(2) 0.7087(2) 0.80077(15) 0.0585(6) Uani 1 1 d . . . . .
C51 C 0.8860(2) 0.8305(3) 0.7644(2) 0.0458(7) Uani 1 1 d . . . . .
H51A H 0.850377 0.772515 0.813980 0.055 Uiso 1 1 calc R U . . .
H51B H 0.837221 0.916055 0.754639 0.055 Uiso 1 1 calc R U . . .
C52 C 1.0109(3) 0.8252(3) 0.7859(2) 0.0505(7) Uani 1 1 d . . . . .
H52A H 1.044636 0.886328 0.737209 0.061 Uiso 1 1 calc R U . . .
H52B H 1.009805 0.849556 0.838333 0.061 Uiso 1 1 calc R U . . .
C53 C 1.0838(3) 0.6800(4) 0.7253(2) 0.0578(9) Uani 1 1 d . . . . .
H53A H 1.135756 0.596203 0.733792 0.069 Uiso 1 1 calc R U . . .
H53B H 1.118775 0.740994 0.677382 0.069 Uiso 1 1 calc R U . . .
C54 C 0.9616(2) 0.6810(2) 0.69909(17) 0.0360(5) Uani 1 1 d . . . . .
H54A H 0.967414 0.663262 0.643655 0.043 Uiso 1 1 calc R U . . .
H54B H 0.929143 0.614508 0.744074 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C19 2.1067(19) . ?
Rh1 C18 2.1276(19) . ?
Rh1 C20 2.133(2) . ?
Rh1 C17 2.145(2) . ?
Rh1 C2 2.2281(18) . ?
Rh1 C9 2.2400(18) . ?
Rh1 C10 2.2896(18) . ?
Rh1 C1 2.3551(18) . ?
Rh1 C1 2.3603(17) 2_667 ?
Rh2 C39 2.1051(19) . ?
Rh2 C38 2.127(2) . ?
Rh2 C37 2.128(2) . ?
Rh2 C40 2.1365(19) . ?
Rh2 C29 2.2209(18) . ?
Rh2 C22 2.2334(18) . ?
Rh2 C30 2.2642(17) . ?
Rh2 C21 2.3750(18) . ?
Rh2 C21 2.3844(17) 2_566 ?
C1 C1 1.452(4) 2_667 ?
C1 C2 1.462(2) . ?
C1 C10 1.464(3) 2_667 ?
C2 C9 1.435(3) . ?
C2 C3 1.477(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.416(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.477(3) . ?
C11 C16 1.391(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.406(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.440(3) 2_566 ?
C21 C22 1.462(2) . ?
C21 C30 1.464(3) 2_566 ?
C22 C29 1.429(3) . ?
C22 C23 1.479(2) . ?
C23 C24 1.395(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.425(2) . ?
C29 H29 1.0000 . ?
C30 C31 1.481(3) . ?
C31 C36 1.393(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.394(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.404(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O1 C44 1.374(3) . ?
O1 C41 1.412(3) . ?
O2 C43 1.417(3) . ?
O2 C42 1.423(3) . ?
C41 C42 1.502(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.488(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O3 C54 1.411(3) . ?
O3 C51 1.419(3) . ?
O4 C52 1.373(4) . ?
O4 C53 1.385(4) . ?
C51 C52 1.484(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.493(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
C19 Rh1 C18 96.43(8) . . ?
C19 Rh1 C20 38.74(9) . . ?
C18 Rh1 C20 88.61(9) . . ?
C19 Rh1 C17 88.12(9) . . ?
C18 Rh1 C17 38.02(9) . . ?
C20 Rh1 C17 104.87(9) . . ?
C19 Rh1 C2 104.83(8) . . ?
C18 Rh1 C2 151.91(8) . . ?
C20 Rh1 C2 96.53(8) . . ?
C17 Rh1 C2 157.49(8) . . ?
C19 Rh1 C9 107.80(8) . . ?
C18 Rh1 C9 148.45(8) . . ?
C20 Rh1 C9 122.93(8) . . ?
C17 Rh1 C9 121.30(8) . . ?
C2 Rh1 C9 37.46(7) . . ?
C19 Rh1 C10 136.78(8) . . ?
C18 Rh1 C10 112.34(7) . . ?
C20 Rh1 C10 158.48(8) . . ?
C17 Rh1 C10 95.18(8) . . ?
C2 Rh1 C10 62.74(7) . . ?
C9 Rh1 C10 36.42(6) . . ?
C19 Rh1 C1 133.99(8) . . ?
C18 Rh1 C1 115.09(7) . . ?
C20 Rh1 C1 106.43(8) . . ?
C17 Rh1 C1 137.26(7) . . ?
C2 Rh1 C1 37.06(6) . . ?
C9 Rh1 C1 60.52(6) . . ?
C10 Rh1 C1 61.12(6) . . ?
C19 Rh1 C1 166.13(8) . 2_667 ?
C18 Rh1 C1 97.32(7) . 2_667 ?
C20 Rh1 C1 139.88(8) . 2_667 ?
C17 Rh1 C1 103.89(7) . 2_667 ?
C2 Rh1 C1 61.57(6) . 2_667 ?
C9 Rh1 C1 60.10(6) . 2_667 ?
C10 Rh1 C1 36.66(6) . 2_667 ?
C1 Rh1 C1 35.88(8) . 2_667 ?
C39 Rh2 C38 90.66(9) . . ?
C39 Rh2 C37 87.60(8) . . ?
C38 Rh2 C37 38.23(10) . . ?
C39 Rh2 C40 38.66(8) . . ?
C38 Rh2 C40 87.79(9) . . ?
C37 Rh2 C40 108.31(8) . . ?
C39 Rh2 C29 111.59(8) . . ?
C38 Rh2 C29 146.10(8) . . ?
C37 Rh2 C29 114.71(8) . . ?
C40 Rh2 C29 125.65(8) . . ?
C39 Rh2 C22 105.18(7) . . ?
C38 Rh2 C22 159.75(9) . . ?
C37 Rh2 C22 151.92(8) . . ?
C40 Rh2 C22 96.68(8) . . ?
C29 Rh2 C22 37.43(7) . . ?
C39 Rh2 C30 142.71(8) . . ?
C38 Rh2 C30 111.14(8) . . ?
C37 Rh2 C30 91.61(8) . . ?
C40 Rh2 C30 159.67(8) . . ?
C29 Rh2 C30 37.03(6) . . ?
C22 Rh2 C30 62.99(7) . . ?
C39 Rh2 C21 131.41(7) . . ?
C38 Rh2 C21 122.93(8) . . ?
C37 Rh2 C21 140.77(7) . . ?
C40 Rh2 C21 103.05(7) . . ?
C29 Rh2 C21 60.36(6) . . ?
C22 Rh2 C21 36.83(6) . . ?
C30 Rh2 C21 60.92(6) . . ?
C39 Rh2 C21 165.79(7) . 2_566 ?
C38 Rh2 C21 102.16(8) . 2_566 ?
C37 Rh2 C21 106.25(7) . 2_566 ?
C40 Rh2 C21 134.59(7) . 2_566 ?
C29 Rh2 C21 60.09(6) . 2_566 ?
C22 Rh2 C21 60.99(6) . 2_566 ?
C30 Rh2 C21 36.60(6) . 2_566 ?
C21 Rh2 C21 35.22(8) . 2_566 ?
C1 C1 C2 107.59(19) 2_667 . ?
C1 C1 C10 108.22(19) 2_667 2_667 ?
C2 C1 C10 144.12(17) . 2_667 ?
C1 C1 Rh1 72.26(13) 2_667 . ?
C2 C1 Rh1 66.74(10) . . ?
C10 C1 Rh1 123.45(12) 2_667 . ?
C1 C1 Rh1 71.87(13) 2_667 2_667 ?
C2 C1 Rh1 125.45(12) . 2_667 ?
C10 C1 Rh1 69.04(10) 2_667 2_667 ?
Rh1 C1 Rh1 144.13(8) . 2_667 ?
C9 C2 C1 106.29(15) . . ?
C9 C2 C3 121.96(16) . . ?
C1 C2 C3 129.92(17) . . ?
C9 C2 Rh1 71.72(10) . . ?
C1 C2 Rh1 76.20(10) . . ?
C3 C2 Rh1 128.90(13) . . ?
C4 C3 C8 118.09(17) . . ?
C4 C3 C2 121.64(17) . . ?
C8 C3 C2 120.08(17) . . ?
C5 C4 C3 120.77(18) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.21(19) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.66(18) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.30(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.97(19) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C10 C9 C2 111.19(16) . . ?
C10 C9 Rh1 73.70(11) . . ?
C2 C9 Rh1 70.82(10) . . ?
C10 C9 H9 124.4 . . ?
C2 C9 H9 124.4 . . ?
Rh1 C9 H9 124.4 . . ?
C9 C10 C1 106.39(16) . 2_667 ?
C9 C10 C11 121.49(16) . . ?
C1 C10 C11 130.97(16) 2_667 . ?
C9 C10 Rh1 69.88(10) . . ?
C1 C10 Rh1 74.30(10) 2_667 . ?
C11 C10 Rh1 129.79(13) . . ?
C16 C11 C12 118.65(18) . . ?
C16 C11 C10 121.58(18) . . ?
C12 C11 C10 119.46(18) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.7(2) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 Rh1 70.31(12) . . ?
C18 C17 H17A 116.6 . . ?
Rh1 C17 H17A 116.6 . . ?
C18 C17 H17B 116.6 . . ?
Rh1 C17 H17B 116.6 . . ?
H17A C17 H17B 113.6 . . ?
C17 C18 Rh1 71.67(12) . . ?
C17 C18 H18A 116.4 . . ?
Rh1 C18 H18A 116.4 . . ?
C17 C18 H18B 116.4 . . ?
Rh1 C18 H18B 116.4 . . ?
H18A C18 H18B 113.4 . . ?
C20 C19 Rh1 71.63(11) . . ?
C20 C19 H19A 116.4 . . ?
Rh1 C19 H19A 116.4 . . ?
C20 C19 H19B 116.4 . . ?
Rh1 C19 H19B 116.4 . . ?
H19A C19 H19B 113.4 . . ?
C19 C20 Rh1 69.63(11) . . ?
C19 C20 H20A 116.7 . . ?
Rh1 C20 H20A 116.7 . . ?
C19 C20 H20B 116.7 . . ?
Rh1 C20 H20B 116.7 . . ?
H20A C20 H20B 113.7 . . ?
C21 C21 C22 107.94(19) 2_566 . ?
C21 C21 C30 108.29(19) 2_566 2_566 ?
C22 C21 C30 143.76(17) . 2_566 ?
C21 C21 Rh2 72.75(13) 2_566 . ?
C22 C21 Rh2 66.31(10) . . ?
C30 C21 Rh2 125.37(12) 2_566 . ?
C21 C21 Rh2 72.03(13) 2_566 2_566 ?
C22 C21 Rh2 125.89(12) . 2_566 ?
C30 C21 Rh2 67.23(9) 2_566 2_566 ?
Rh2 C21 Rh2 144.78(8) . 2_566 ?
C29 C22 C21 106.36(15) . . ?
C29 C22 C23 121.76(16) . . ?
C21 C22 C23 129.96(17) . . ?
C29 C22 Rh2 70.81(10) . . ?
C21 C22 Rh2 76.86(10) . . ?
C23 C22 Rh2 129.30(13) . . ?
C24 C23 C28 118.52(17) . . ?
C24 C23 C22 121.57(17) . . ?
C28 C23 C22 119.72(17) . . ?
C25 C24 C23 120.57(18) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.09(19) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.01(19) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.03(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.77(19) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C22 110.84(16) . . ?
C30 C29 Rh2 73.14(10) . . ?
C22 C29 Rh2 71.76(10) . . ?
C30 C29 H29 124.5 . . ?
C22 C29 H29 124.5 . . ?
Rh2 C29 H29 124.5 . . ?
C29 C30 C21 106.19(16) . 2_566 ?
C29 C30 C31 121.94(16) . . ?
C21 C30 C31 130.64(16) 2_566 . ?
C29 C30 Rh2 69.84(10) . . ?
C21 C30 Rh2 76.17(10) 2_566 . ?
C31 C30 Rh2 128.21(13) . . ?
C36 C31 C32 118.06(18) . . ?
C36 C31 C30 121.91(17) . . ?
C32 C31 C30 119.81(17) . . ?
C33 C32 C31 120.80(19) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.38(19) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.98(19) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 Rh2 70.86(12) . . ?
C38 C37 H37A 116.5 . . ?
Rh2 C37 H37A 116.5 . . ?
C38 C37 H37B 116.5 . . ?
Rh2 C37 H37B 116.5 . . ?
H37A C37 H37B 113.5 . . ?
C37 C38 Rh2 70.91(12) . . ?
C37 C38 H38A 116.5 . . ?
Rh2 C38 H38A 116.5 . . ?
C37 C38 H38B 116.5 . . ?
Rh2 C38 H38B 116.5 . . ?
H38A C38 H38B 113.5 . . ?
C40 C39 Rh2 71.87(11) . . ?
C40 C39 H39A 116.4 . . ?
Rh2 C39 H39A 116.4 . . ?
C40 C39 H39B 116.4 . . ?
Rh2 C39 H39B 116.4 . . ?
H39A C39 H39B 113.4 . . ?
C39 C40 Rh2 69.46(11) . . ?
C39 C40 H40A 116.7 . . ?
Rh2 C40 H40A 116.7 . . ?
C39 C40 H40B 116.7 . . ?
Rh2 C40 H40B 116.7 . . ?
H40A C40 H40B 113.7 . . ?
C44 O1 C41 106.7(2) . . ?
C43 O2 C42 108.60(19) . . ?
O1 C41 C42 110.6(2) . . ?
O1 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O2 C42 C41 110.1(2) . . ?
O2 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O2 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.2 . . ?
O2 C43 C44 111.7(2) . . ?
O2 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O2 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
O1 C44 C43 113.9(2) . . ?
O1 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
O1 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C54 O3 C51 109.6(2) . . ?
C52 O4 C53 106.7(3) . . ?
O3 C51 C52 111.0(2) . . ?
O3 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
O3 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O4 C52 C51 112.8(3) . . ?
O4 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
O4 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
O4 C53 C54 113.6(3) . . ?
O4 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
O4 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
O3 C54 C53 111.0(2) . . ?
O3 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
O3 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C9 -4.9(2) 2_667 . . . ?
C10 C1 C2 C9 178.7(2) 2_667 . . . ?
Rh1 C1 C2 C9 -65.90(12) . . . . ?
Rh1 C1 C2 C9 75.05(18) 2_667 . . . ?
C1 C1 C2 C3 -169.36(19) 2_667 . . . ?
C10 C1 C2 C3 14.2(4) 2_667 . . . ?
Rh1 C1 C2 C3 129.6(2) . . . . ?
Rh1 C1 C2 C3 -89.4(2) 2_667 . . . ?
C1 C1 C2 Rh1 61.03(17) 2_667 . . . ?
C10 C1 C2 Rh1 -115.4(3) 2_667 . . . ?
Rh1 C1 C2 Rh1 140.96(12) 2_667 . . . ?
C9 C2 C3 C4 -138.84(19) . . . . ?
C1 C2 C3 C4 23.6(3) . . . . ?
Rh1 C2 C3 C4 129.54(17) . . . . ?
C9 C2 C3 C8 36.0(3) . . . . ?
C1 C2 C3 C8 -161.62(19) . . . . ?
Rh1 C2 C3 C8 -55.6(2) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 174.54(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
C4 C3 C8 C7 0.3(3) . . . . ?
C2 C3 C8 C7 -174.75(18) . . . . ?
C1 C2 C9 C10 6.0(2) . . . . ?
C3 C2 C9 C10 171.99(17) . . . . ?
Rh1 C2 C9 C10 -63.02(14) . . . . ?
C1 C2 C9 Rh1 69.00(12) . . . . ?
C3 C2 C9 Rh1 -124.99(17) . . . . ?
C2 C9 C10 C1 -4.6(2) . . . 2_667 ?
Rh1 C9 C10 C1 -65.92(12) . . . 2_667 ?
C2 C9 C10 C11 -173.62(17) . . . . ?
Rh1 C9 C10 C11 125.10(17) . . . . ?
C2 C9 C10 Rh1 61.28(13) . . . . ?
C9 C10 C11 C16 136.8(2) . . . . ?
C1 C10 C11 C16 -29.2(3) 2_667 . . . ?
Rh1 C10 C11 C16 -134.06(17) . . . . ?
C9 C10 C11 C12 -36.8(3) . . . . ?
C1 C10 C11 C12 157.2(2) 2_667 . . . ?
Rh1 C10 C11 C12 52.3(3) . . . . ?
C16 C11 C12 C13 -2.1(3) . . . . ?
C10 C11 C12 C13 171.7(2) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C13 C14 C15 C16 -2.4(4) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
C10 C11 C16 C15 -171.79(19) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C21 C21 C22 C29 4.0(2) 2_566 . . . ?
C30 C21 C22 C29 -176.8(2) 2_566 . . . ?
Rh2 C21 C22 C29 65.15(12) . . . . ?
Rh2 C21 C22 C29 -76.45(18) 2_566 . . . ?
C21 C21 C22 C23 168.09(19) 2_566 . . . ?
C30 C21 C22 C23 -12.7(4) 2_566 . . . ?
Rh2 C21 C22 C23 -130.8(2) . . . . ?
Rh2 C21 C22 C23 87.6(2) 2_566 . . . ?
C21 C21 C22 Rh2 -61.15(17) 2_566 . . . ?
C30 C21 C22 Rh2 118.1(3) 2_566 . . . ?
Rh2 C21 C22 Rh2 -141.60(12) 2_566 . . . ?
C29 C22 C23 C24 135.67(19) . . . . ?
C21 C22 C23 C24 -26.3(3) . . . . ?
Rh2 C22 C23 C24 -133.92(16) . . . . ?
C29 C22 C23 C28 -39.4(3) . . . . ?
C21 C22 C23 C28 158.66(19) . . . . ?
Rh2 C22 C23 C28 51.1(2) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C25 -174.49(18) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 C28 0.8(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
C22 C23 C28 C27 174.41(19) . . . . ?
C21 C22 C29 C30 -6.2(2) . . . . ?
C23 C22 C29 C30 -171.92(16) . . . . ?
Rh2 C22 C29 C30 63.11(13) . . . . ?
C21 C22 C29 Rh2 -69.33(12) . . . . ?
C23 C22 C29 Rh2 124.98(17) . . . . ?
C22 C29 C30 C21 5.9(2) . . . 2_566 ?
Rh2 C29 C30 C21 68.18(12) . . . 2_566 ?
C22 C29 C30 C31 174.53(16) . . . . ?
Rh2 C29 C30 C31 -123.20(17) . . . . ?
C22 C29 C30 Rh2 -62.26(13) . . . . ?
C29 C30 C31 C36 -139.48(19) . . . . ?
C21 C30 C31 C36 26.1(3) 2_566 . . . ?
Rh2 C30 C31 C36 132.02(17) . . . . ?
C29 C30 C31 C32 35.1(3) . . . . ?
C21 C30 C31 C32 -159.35(19) 2_566 . . . ?
Rh2 C30 C31 C32 -53.4(2) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C30 C31 C32 C33 -173.79(19) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C30 C31 C36 C35 174.73(19) . . . . ?
C44 O1 C41 C42 -60.6(3) . . . . ?
C43 O2 C42 C41 -56.5(3) . . . . ?
O1 C41 C42 O2 62.2(3) . . . . ?
C42 O2 C43 C44 53.2(3) . . . . ?
C41 O1 C44 C43 58.2(3) . . . . ?
O2 C43 C44 O1 -56.5(3) . . . . ?
C54 O3 C51 C52 53.4(3) . . . . ?
C53 O4 C52 C51 59.6(4) . . . . ?
O3 C51 C52 O4 -59.4(4) . . . . ?
C52 O4 C53 C54 -58.5(4) . . . . ?
C51 O3 C54 C53 -51.9(3) . . . . ?
O4 C53 C54 O3 56.8(4) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_s22uh24
_database_code_depnum_ccdc_archive 'CCDC 2309150'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         '2(C32 H22), 2(C13 H36 O P4 Rh), 3(C4 H8 O)'
_chemical_formula_sum            'C102 H140 O5 P8 Rh2'
_chemical_formula_weight         1899.71

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'
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      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                   12.6981(2)
_cell_length_b                   13.2480(3)
_cell_length_c                   17.4462(4)
_cell_angle_alpha                76.340(2)
_cell_angle_beta                 69.8125(19)
_cell_angle_gamma                63.790(2)
_cell_volume                     2459.11(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22963
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      29.9580

_exptl_crystal_description       tabloid
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_T_min  0.97819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.754
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            44004
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.374
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13180
_reflns_number_gt                11799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 one THF (O2-C61-C64) ligand shows disorder in the ratio 70:30.
 Another (O3-C71-C74) is disordered over an inversion centre and 
 was refined with 50% occupation.
 All disordered atoms have been refined with bond lengths restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.9831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13180
_refine_ls_number_parameters     608
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.044
_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
Rh Rh 0.65107(2) 0.66636(2) 0.83637(2) 0.01554(4) Uani 1 1 d . . . . .
P1 P 0.81229(4) 0.48984(3) 0.83418(3) 0.02192(8) Uani 1 1 d . . . . .
P2 P 0.77145(4) 0.75613(3) 0.73454(2) 0.02051(8) Uani 1 1 d . . . . .
P3 P 0.48903(4) 0.83646(3) 0.87286(3) 0.02118(8) Uani 1 1 d . . . . .
P4 P 0.55467(4) 0.62362(3) 0.75994(3) 0.02178(8) Uani 1 1 d . . . . .
C1 C 0.76427(18) 0.37844(15) 0.89616(13) 0.0368(4) Uani 1 1 d . . . . .
H1A H 0.712988 0.366185 0.871290 0.055 Uiso 1 1 calc R U . . .
H1B H 0.717567 0.400685 0.951666 0.055 Uiso 1 1 calc R U . . .
H1C H 0.836380 0.308416 0.898927 0.055 Uiso 1 1 calc R U . . .
C2 C 0.91253(17) 0.42115(15) 0.74116(12) 0.0363(4) Uani 1 1 d . . . . .
H2A H 0.867630 0.395521 0.719633 0.055 Uiso 1 1 calc R U . . .
H2B H 0.983035 0.356046 0.753978 0.055 Uiso 1 1 calc R U . . .
H2C H 0.940756 0.474992 0.699918 0.055 Uiso 1 1 calc R U . . .
C3 C 0.91874(15) 0.48629(15) 0.88379(11) 0.0299(4) Uani 1 1 d . . . . .
H3A H 0.982663 0.409891 0.885318 0.045 Uiso 1 1 calc R U . . .
H3B H 0.874912 0.507084 0.939921 0.045 Uiso 1 1 calc R U . . .
H3C H 0.955985 0.539973 0.852861 0.045 Uiso 1 1 calc R U . . .
C4 C 0.79521(18) 0.85973(17) 0.77164(12) 0.0377(4) Uani 1 1 d . . . . .
H4A H 0.845153 0.892992 0.726153 0.057 Uiso 1 1 calc R U . . .
H4B H 0.837188 0.822592 0.814691 0.057 Uiso 1 1 calc R U . . .
H4C H 0.716084 0.919389 0.794053 0.057 Uiso 1 1 calc R U . . .
C5 C 0.92823(15) 0.67486(16) 0.67996(11) 0.0315(4) Uani 1 1 d . . . . .
H5A H 0.928703 0.626586 0.644958 0.047 Uiso 1 1 calc R U . . .
H5B H 0.974005 0.627631 0.719631 0.047 Uiso 1 1 calc R U . . .
H5C H 0.966397 0.726610 0.645886 0.047 Uiso 1 1 calc R U . . .
C6 C 0.71727(18) 0.83588(17) 0.64552(11) 0.0380(4) Uani 1 1 d . . . . .
H6A H 0.771694 0.873324 0.611026 0.057 Uiso 1 1 calc R U . . .
H6B H 0.634385 0.892917 0.663862 0.057 Uiso 1 1 calc R U . . .
H6C H 0.716616 0.784295 0.613792 0.057 Uiso 1 1 calc R U . . .
C7 C 0.50492(17) 0.90259(15) 0.94629(11) 0.0328(4) Uani 1 1 d . . . . .
H7A H 0.579120 0.917948 0.922940 0.049 Uiso 1 1 calc R U . . .
H7B H 0.510489 0.851685 0.996949 0.049 Uiso 1 1 calc R U . . .
H7C H 0.433707 0.973723 0.958508 0.049 Uiso 1 1 calc R U . . .
C8 C 0.44440(16) 0.95767(14) 0.79847(12) 0.0333(4) Uani 1 1 d . . . . .
H8A H 0.430128 0.935051 0.754603 0.050 Uiso 1 1 calc R U . . .
H8B H 0.509690 0.985805 0.775015 0.050 Uiso 1 1 calc R U . . .
H8C H 0.369332 1.017507 0.825680 0.050 Uiso 1 1 calc R U . . .
C9 C 0.34675(15) 0.81960(16) 0.92810(11) 0.0324(4) Uani 1 1 d . . . . .
H9A H 0.283687 0.892046 0.947096 0.049 Uiso 1 1 calc R U . . .
H9B H 0.358728 0.763029 0.975427 0.049 Uiso 1 1 calc R U . . .
H9C H 0.321037 0.794634 0.891581 0.049 Uiso 1 1 calc R U . . .
C10 C 0.45580(19) 0.55074(19) 0.82027(14) 0.0433(5) Uani 1 1 d . . . . .
H10A H 0.421718 0.534782 0.784177 0.065 Uiso 1 1 calc R U . . .
H10B H 0.389209 0.598541 0.861735 0.065 Uiso 1 1 calc R U . . .
H10C H 0.503088 0.479558 0.847487 0.065 Uiso 1 1 calc R U . . .
C11 C 0.45231(16) 0.73846(16) 0.70494(12) 0.0337(4) Uani 1 1 d . . . . .
H11A H 0.497913 0.779614 0.663389 0.051 Uiso 1 1 calc R U . . .
H11B H 0.385435 0.790305 0.743824 0.051 Uiso 1 1 calc R U . . .
H11C H 0.418777 0.706966 0.678145 0.051 Uiso 1 1 calc R U . . .
C12 C 0.65098(17) 0.53019(17) 0.67926(12) 0.0373(4) Uani 1 1 d . . . . .
H12A H 0.600358 0.526978 0.649089 0.056 Uiso 1 1 calc R U . . .
H12B H 0.693059 0.454189 0.703710 0.056 Uiso 1 1 calc R U . . .
H12C H 0.711426 0.559044 0.641512 0.056 Uiso 1 1 calc R U . . .
C13 C 0.62341(15) 0.63335(13) 0.94937(10) 0.0248(3) Uani 1 1 d . . . . .
O1 O 0.60491(14) 0.61393(12) 1.01939(8) 0.0441(3) Uani 1 1 d . . . . .
C21 C 0.01474(15) 0.66260(14) 0.46385(10) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.022885 0.732976 0.446098 0.032 Uiso 1 1 calc R U . . .
C22 C 0.09888(14) 0.56511(14) 0.49673(10) 0.0256(3) Uani 1 1 d . . . . .
C23 C 0.19768(15) 0.56931(15) 0.51915(10) 0.0284(4) Uani 1 1 d . . . . .
C24 C 0.25224(17) 0.64467(17) 0.47459(13) 0.0375(4) Uani 1 1 d . . . . .
H24 H 0.226584 0.690963 0.428413 0.045 Uiso 1 1 calc R U . . .
C25 C 0.34263(19) 0.6533(2) 0.49620(15) 0.0488(6) Uani 1 1 d . . . . .
H25 H 0.377621 0.705826 0.465313 0.059 Uiso 1 1 calc R U . . .
C26 C 0.38232(19) 0.5860(2) 0.56248(15) 0.0529(6) Uani 1 1 d . . . . .
H26 H 0.445452 0.591043 0.576770 0.063 Uiso 1 1 calc R U . . .
C27 C 0.32967(17) 0.5113(2) 0.60780(13) 0.0468(6) Uani 1 1 d . . . . .
H27 H 0.356573 0.465141 0.653614 0.056 Uiso 1 1 calc R U . . .
C28 C 0.23764(16) 0.50287(17) 0.58718(11) 0.0353(4) Uani 1 1 d . . . . .
H28 H 0.201520 0.451711 0.619403 0.042 Uiso 1 1 calc R U . . .
C29 C 0.05619(14) 0.47672(14) 0.51088(10) 0.0248(3) Uani 1 1 d . . . . .
C30 C 0.08314(14) 0.35895(14) 0.53901(9) 0.0255(3) Uani 1 1 d . . . . .
C31 C 0.19257(15) 0.26808(15) 0.55807(10) 0.0286(4) Uani 1 1 d . . . . .
C32 C 0.30823(16) 0.27185(16) 0.52428(11) 0.0329(4) Uani 1 1 d . . . . .
H32 H 0.315576 0.338172 0.491799 0.039 Uiso 1 1 calc R U . . .
C33 C 0.41253(18) 0.18047(18) 0.53730(12) 0.0427(5) Uani 1 1 d . . . . .
H33 H 0.490047 0.185000 0.513848 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4040(2) 0.08343(19) 0.58403(13) 0.0503(6) Uani 1 1 d . . . . .
H34 H 0.475503 0.020843 0.592421 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2909(2) 0.07752(18) 0.61870(13) 0.0481(5) Uani 1 1 d . . . . .
H35 H 0.284649 0.010701 0.650957 0.058 Uiso 1 1 calc R U . . .
C36 C 0.18666(18) 0.16887(16) 0.60648(11) 0.0370(4) Uani 1 1 d . . . . .
H36 H 0.109394 0.164158 0.631474 0.044 Uiso 1 1 calc R U . . .
C41 C 0.09368(14) 0.01224(14) 0.87039(10) 0.0249(3) Uani 1 1 d . . . . .
H41 H 0.131366 0.019745 0.813111 0.030 Uiso 1 1 calc R U . . .
C42 C 0.07530(14) 0.08384(13) 0.92646(10) 0.0233(3) Uani 1 1 d . . . . .
C43 C 0.13673(14) 0.16141(13) 0.90537(11) 0.0250(3) Uani 1 1 d . . . . .
C44 C 0.17105(15) 0.20776(14) 0.82406(11) 0.0310(4) Uani 1 1 d . . . . .
H44 H 0.148779 0.192450 0.782697 0.037 Uiso 1 1 calc R U . . .
C45 C 0.23640(17) 0.27503(15) 0.80302(14) 0.0407(5) Uani 1 1 d . . . . .
H45 H 0.259444 0.304292 0.747460 0.049 Uiso 1 1 calc R U . . .
C46 C 0.26865(17) 0.30023(16) 0.86196(15) 0.0444(5) Uani 1 1 d . . . . .
H46 H 0.312452 0.347571 0.847358 0.053 Uiso 1 1 calc R U . . .
C47 C 0.23657(16) 0.25594(16) 0.94204(14) 0.0389(4) Uani 1 1 d . . . . .
H47 H 0.258425 0.272969 0.982858 0.047 Uiso 1 1 calc R U . . .
C48 C 0.17260(15) 0.18661(15) 0.96387(12) 0.0302(4) Uani 1 1 d . . . . .
H48 H 0.152729 0.155679 1.019295 0.036 Uiso 1 1 calc R U . . .
C49 C 0.00810(14) 0.04795(13) 1.00464(10) 0.0231(3) Uani 1 1 d . . . . .
C50 C -0.04854(14) 0.07163(14) 1.08898(10) 0.0236(3) Uani 1 1 d . . . . .
C51 C -0.07799(13) 0.17157(14) 1.12728(10) 0.0235(3) Uani 1 1 d . . . . .
C52 C -0.09148(14) 0.27619(14) 1.08157(11) 0.0270(3) Uani 1 1 d . . . . .
H52 H -0.078001 0.282163 1.023929 0.032 Uiso 1 1 calc R U . . .
C53 C -0.12421(15) 0.37182(15) 1.11865(11) 0.0303(4) Uani 1 1 d . . . . .
H53 H -0.131293 0.441781 1.086120 0.036 Uiso 1 1 calc R U . . .
C54 C -0.14645(15) 0.36561(16) 1.20247(11) 0.0316(4) Uani 1 1 d . . . . .
H54 H -0.169142 0.431075 1.227776 0.038 Uiso 1 1 calc R U . . .
C55 C -0.13548(15) 0.26345(16) 1.24929(11) 0.0319(4) Uani 1 1 d . . . . .
H55 H -0.151710 0.259082 1.307100 0.038 Uiso 1 1 calc R U . . .
C56 C -0.10094(15) 0.16711(15) 1.21266(11) 0.0281(3) Uani 1 1 d . . . . .
H56 H -0.092690 0.097273 1.245638 0.034 Uiso 1 1 calc R U . . .
O2 O 0.7699(2) 0.2368(2) 0.72745(14) 0.0546(9) Uani 0.696(5) 1 d D . P A 1
C61 C 0.6648(5) 0.2136(6) 0.7430(4) 0.0536(13) Uani 0.696(5) 1 d D . P A 1
H61A H 0.682087 0.154847 0.709135 0.064 Uiso 0.696(5) 1 calc R U P A 1
H61B H 0.595648 0.282781 0.730934 0.064 Uiso 0.696(5) 1 calc R U P A 1
C62 C 0.6364(5) 0.1723(5) 0.8334(3) 0.0571(16) Uani 0.696(5) 1 d D . P A 1
H62A H 0.592880 0.121502 0.845982 0.069 Uiso 0.696(5) 1 calc R U P A 1
H62B H 0.586881 0.236112 0.867805 0.069 Uiso 0.696(5) 1 calc R U P A 1
C63 C 0.7655(7) 0.1078(9) 0.8459(5) 0.059(3) Uani 0.696(5) 1 d D . P A 1
H63A H 0.770612 0.131462 0.893785 0.071 Uiso 0.696(5) 1 calc R U P A 1
H63B H 0.787841 0.025112 0.854019 0.071 Uiso 0.696(5) 1 calc R U P A 1
C64 C 0.8471(6) 0.1407(6) 0.7670(4) 0.0502(14) Uani 0.696(5) 1 d D . P A 1
H64A H 0.907256 0.158879 0.778883 0.060 Uiso 0.696(5) 1 calc R U P A 1
H64B H 0.891976 0.077831 0.731555 0.060 Uiso 0.696(5) 1 calc R U P A 1
O2A O 0.6607(5) 0.2018(7) 0.8689(4) 0.076(3) Uani 0.304(5) 1 d D . P A 2
C61A C 0.6038(14) 0.1920(17) 0.8146(10) 0.070(5) Uani 0.304(5) 1 d D . P A 2
H61C H 0.528078 0.260138 0.813032 0.083 Uiso 0.304(5) 1 calc R U P A 2
H61D H 0.582747 0.125002 0.833327 0.083 Uiso 0.304(5) 1 calc R U P A 2
C62A C 0.6921(18) 0.180(2) 0.7331(12) 0.143(11) Uani 0.304(5) 1 d D . P A 2
H62C H 0.672991 0.253371 0.698110 0.172 Uiso 0.304(5) 1 calc R U P A 2
H62D H 0.693127 0.122840 0.705265 0.172 Uiso 0.304(5) 1 calc R U P A 2
C63A C 0.8114(14) 0.1440(16) 0.7515(11) 0.074(6) Uani 0.304(5) 1 d D . P A 2
H63C H 0.842548 0.204791 0.732876 0.089 Uiso 0.304(5) 1 calc R U P A 2
H63D H 0.873394 0.075378 0.724660 0.089 Uiso 0.304(5) 1 calc R U P A 2
C64A C 0.7808(14) 0.1197(18) 0.8444(11) 0.052(5) Uani 0.304(5) 1 d D . P A 2
H64C H 0.783355 0.042064 0.862025 0.062 Uiso 0.304(5) 1 calc R U P A 2
H64D H 0.837075 0.129897 0.866539 0.062 Uiso 0.304(5) 1 calc R U P A 2
O3 O -0.0393(7) 1.0625(5) 0.4479(3) 0.0963(19) Uani 0.5 1 d D . P B -1
C71 C -0.0983(11) 1.0396(8) 0.5377(7) 0.102(4) Uani 0.5 1 d D . P B -1
H71A H -0.156147 1.111053 0.562376 0.122 Uiso 0.5 1 calc R U P B -1
H71B H -0.142639 0.990803 0.545601 0.122 Uiso 0.5 1 calc R U P B -1
C72 C 0.0053(18) 0.9815(17) 0.5742(9) 0.243(14) Uani 0.5 1 d D . P B -1
H72A H 0.013478 0.903921 0.598739 0.291 Uiso 0.5 1 calc R U P B -1
H72B H 0.000059 1.024832 0.615451 0.291 Uiso 0.5 1 calc R U P B -1
C73 C 0.1077(11) 0.9821(8) 0.4953(6) 0.109(4) Uani 0.5 1 d D . P B -1
H73A H 0.147655 1.026958 0.503028 0.131 Uiso 0.5 1 calc R U P B -1
H73B H 0.169153 0.903349 0.491014 0.131 Uiso 0.5 1 calc R U P B -1
C74 C 0.0821(7) 1.0222(8) 0.4197(4) 0.073(2) Uani 0.5 1 d D . P B -1
H74A H 0.112023 1.082207 0.390331 0.088 Uiso 0.5 1 calc R U P B -1
H74B H 0.114759 0.960893 0.384131 0.088 Uiso 0.5 1 calc R U P B -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
Rh C13 1.8578(16) . ?
Rh P3 2.3227(4) . ?
Rh P1 2.3283(4) . ?
Rh P2 2.3750(4) . ?
Rh P4 2.3859(4) . ?
P1 C1 1.8180(19) . ?
P1 C3 1.8195(17) . ?
P1 C2 1.8249(18) . ?
P2 C5 1.8198(17) . ?
P2 C4 1.8205(18) . ?
P2 C6 1.8226(18) . ?
P3 C9 1.8154(17) . ?
P3 C8 1.8176(18) . ?
P3 C7 1.8203(17) . ?
P4 C10 1.8153(19) . ?
P4 C12 1.8183(18) . ?
P4 C11 1.8301(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 O1 1.149(2) . ?
C21 C30 1.411(2) 2_566 ?
C21 C22 1.412(2) . ?
C21 H21 0.9500 . ?
C22 C29 1.435(2) . ?
C22 C23 1.463(2) . ?
C23 C24 1.398(3) . ?
C23 C28 1.403(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C29 1.431(3) 2_566 ?
C29 C30 1.440(2) . ?
C30 C31 1.464(2) . ?
C31 C32 1.400(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C50 1.406(2) 2_557 ?
C41 C42 1.413(2) . ?
C41 H41 0.9500 . ?
C42 C49 1.436(2) . ?
C42 C43 1.460(2) . ?
C43 C48 1.406(2) . ?
C43 C44 1.406(2) . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C49 1.426(3) 2_557 ?
C49 C50 1.438(2) . ?
C50 C51 1.465(2) . ?
C51 C52 1.396(2) . ?
C51 C56 1.408(2) . ?
C52 C53 1.390(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O2 C64 1.417(7) . ?
O2 C61 1.422(6) . ?
C61 C62 1.515(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.544(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.514(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O2A C64A 1.413(14) . ?
O2A C61A 1.430(11) . ?
C61A C62A 1.468(17) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.500(17) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.519(17) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
O3 C74 1.333(10) . ?
O3 C71 1.509(11) . ?
C71 C72 1.477(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.534(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.393(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 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
C13 Rh P3 82.72(5) . . ?
C13 Rh P1 83.25(5) . . ?
P3 Rh P1 165.641(15) . . ?
C13 Rh P2 133.67(5) . . ?
P3 Rh P2 93.377(15) . . ?
P1 Rh P2 94.069(15) . . ?
C13 Rh P4 123.15(5) . . ?
P3 Rh P4 94.418(15) . . ?
P1 Rh P4 95.814(15) . . ?
P2 Rh P4 103.165(15) . . ?
C1 P1 C3 101.84(9) . . ?
C1 P1 C2 100.82(9) . . ?
C3 P1 C2 103.16(9) . . ?
C1 P1 Rh 112.87(6) . . ?
C3 P1 Rh 111.05(6) . . ?
C2 P1 Rh 124.39(6) . . ?
C5 P2 C4 99.69(9) . . ?
C5 P2 C6 97.90(9) . . ?
C4 P2 C6 102.11(10) . . ?
C5 P2 Rh 121.13(6) . . ?
C4 P2 Rh 114.47(6) . . ?
C6 P2 Rh 118.10(6) . . ?
C9 P3 C8 103.25(9) . . ?
C9 P3 C7 101.24(9) . . ?
C8 P3 C7 99.92(9) . . ?
C9 P3 Rh 112.75(6) . . ?
C8 P3 Rh 122.73(6) . . ?
C7 P3 Rh 114.11(6) . . ?
C10 P4 C12 100.29(10) . . ?
C10 P4 C11 100.33(9) . . ?
C12 P4 C11 100.19(9) . . ?
C10 P4 Rh 114.73(7) . . ?
C12 P4 Rh 118.26(6) . . ?
C11 P4 Rh 119.71(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 Rh 179.18(17) . . ?
C30 C21 C22 110.62(16) 2_566 . ?
C30 C21 H21 124.7 2_566 . ?
C22 C21 H21 124.7 . . ?
C21 C22 C29 106.68(14) . . ?
C21 C22 C23 121.67(16) . . ?
C29 C22 C23 131.18(15) . . ?
C24 C23 C28 117.53(17) . . ?
C24 C23 C22 120.23(16) . . ?
C28 C23 C22 122.18(17) . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.50(19) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C29 C29 C22 108.12(18) 2_566 . ?
C29 C29 C30 107.96(19) 2_566 . ?
C22 C29 C30 143.92(15) . . ?
C21 C30 C29 106.51(14) 2_566 . ?
C21 C30 C31 121.82(16) 2_566 . ?
C29 C30 C31 131.24(16) . . ?
C32 C31 C36 117.03(16) . . ?
C32 C31 C30 122.19(16) . . ?
C36 C31 C30 120.61(17) . . ?
C33 C32 C31 121.31(19) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.69(18) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.5(2) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C50 C41 C42 110.67(15) 2_557 . ?
C50 C41 H41 124.7 2_557 . ?
C42 C41 H41 124.7 . . ?
C41 C42 C49 106.36(14) . . ?
C41 C42 C43 122.28(15) . . ?
C49 C42 C43 130.41(15) . . ?
C48 C43 C44 116.75(16) . . ?
C48 C43 C42 121.75(16) . . ?
C44 C43 C42 121.33(16) . . ?
C45 C44 C43 121.45(18) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.68(19) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.22(19) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 121.16(18) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C49 C49 C42 108.23(17) 2_557 . ?
C49 C49 C50 107.93(18) 2_557 . ?
C42 C49 C50 143.84(15) . . ?
C41 C50 C49 106.66(14) 2_557 . ?
C41 C50 C51 122.68(15) 2_557 . ?
C49 C50 C51 129.79(15) . . ?
C52 C51 C56 117.36(15) . . ?
C52 C51 C50 121.54(15) . . ?
C56 C51 C50 121.00(16) . . ?
C53 C52 C51 121.37(16) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 120.33(17) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.47(16) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.62(17) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.84(17) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C64 O2 C61 103.5(4) . . ?
O2 C61 C62 104.5(5) . . ?
O2 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
O2 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 101.8(5) . . ?
C61 C62 H62A 111.4 . . ?
C63 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C63 C62 H62B 111.4 . . ?
H62A C62 H62B 109.3 . . ?
C64 C63 C62 103.6(6) . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
O2 C64 C63 106.7(6) . . ?
O2 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O2 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C64A O2A C61A 102.4(11) . . ?
O2A C61A C62A 106.9(14) . . ?
O2A C61A H61C 110.3 . . ?
C62A C61A H61C 110.3 . . ?
O2A C61A H61D 110.3 . . ?
C62A C61A H61D 110.3 . . ?
H61C C61A H61D 108.6 . . ?
C61A C62A C63A 103.2(14) . . ?
C61A C62A H62C 111.1 . . ?
C63A C62A H62C 111.1 . . ?
C61A C62A H62D 111.1 . . ?
C63A C62A H62D 111.1 . . ?
H62C C62A H62D 109.1 . . ?
C62A C63A C64A 104.0(14) . . ?
C62A C63A H63C 111.0 . . ?
C64A C63A H63C 111.0 . . ?
C62A C63A H63D 111.0 . . ?
C64A C63A H63D 111.0 . . ?
H63C C63A H63D 109.0 . . ?
O2A C64A C63A 101.8(13) . . ?
O2A C64A H64C 111.4 . . ?
C63A C64A H64C 111.4 . . ?
O2A C64A H64D 111.4 . . ?
C63A C64A H64D 111.4 . . ?
H64C C64A H64D 109.3 . . ?
C74 O3 C71 119.6(7) . . ?
C72 C71 O3 104.0(9) . . ?
C72 C71 H71A 110.9 . . ?
O3 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
O3 C71 H71B 110.9 . . ?
H71A C71 H71B 109.0 . . ?
C71 C72 C73 97.7(11) . . ?
C71 C72 H72A 112.2 . . ?
C73 C72 H72A 112.2 . . ?
C71 C72 H72B 112.2 . . ?
C73 C72 H72B 112.2 . . ?
H72A C72 H72B 109.8 . . ?
C74 C73 C72 120.6(11) . . ?
C74 C73 H73A 107.2 . . ?
C72 C73 H73A 107.2 . . ?
C74 C73 H73B 107.2 . . ?
C72 C73 H73B 107.2 . . ?
H73A C73 H73B 106.8 . . ?
O3 C74 C73 97.5(7) . . ?
O3 C74 H74A 112.3 . . ?
C73 C74 H74A 112.3 . . ?
O3 C74 H74B 112.3 . . ?
C73 C74 H74B 112.3 . . ?
H74A C74 H74B 109.9 . . ?

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
C30 C21 C22 C29 3.32(18) 2_566 . . . ?
C30 C21 C22 C23 -169.66(14) 2_566 . . . ?
C21 C22 C23 C24 -32.9(2) . . . . ?
C29 C22 C23 C24 156.04(17) . . . . ?
C21 C22 C23 C28 144.26(17) . . . . ?
C29 C22 C23 C28 -26.8(3) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C22 C23 C24 C25 177.63(17) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C24 C23 C28 C27 -1.1(2) . . . . ?
C22 C23 C28 C27 -178.33(16) . . . . ?
C21 C22 C29 C29 -2.1(2) . . . 2_566 ?
C23 C22 C29 C29 169.92(17) . . . 2_566 ?
C21 C22 C29 C30 178.2(2) . . . . ?
C23 C22 C29 C30 -9.7(3) . . . . ?
C29 C29 C30 C21 -1.8(2) 2_566 . . 2_566 ?
C22 C29 C30 C21 177.9(2) . . . 2_566 ?
C29 C29 C30 C31 170.63(17) 2_566 . . . ?
C22 C29 C30 C31 -9.7(3) . . . . ?
C21 C30 C31 C32 147.71(17) 2_566 . . . ?
C29 C30 C31 C32 -23.7(3) . . . . ?
C21 C30 C31 C36 -27.3(2) 2_566 . . . ?
C29 C30 C31 C36 161.33(17) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C30 C31 C32 C33 -174.23(17) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C31 1.1(3) . . . . ?
C32 C31 C36 C35 -1.5(3) . . . . ?
C30 C31 C36 C35 173.68(18) . . . . ?
C50 C41 C42 C49 -4.09(17) 2_557 . . . ?
C50 C41 C42 C43 165.82(14) 2_557 . . . ?
C41 C42 C43 C48 -146.02(16) . . . . ?
C49 C42 C43 C48 21.2(2) . . . . ?
C41 C42 C43 C44 29.1(2) . . . . ?
C49 C42 C43 C44 -163.66(15) . . . . ?
C48 C43 C44 C45 -0.2(2) . . . . ?
C42 C43 C44 C45 -175.57(15) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C47 1.0(3) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
C46 C47 C48 C43 -1.2(3) . . . . ?
C44 C43 C48 C47 1.3(2) . . . . ?
C42 C43 C48 C47 176.62(15) . . . . ?
C41 C42 C49 C49 2.6(2) . . . 2_557 ?
C43 C42 C49 C49 -166.14(16) . . . 2_557 ?
C41 C42 C49 C50 -177.9(2) . . . . ?
C43 C42 C49 C50 13.3(3) . . . . ?
C49 C49 C50 C41 2.1(2) 2_557 . . 2_557 ?
C42 C49 C50 C41 -177.3(2) . . . 2_557 ?
C49 C49 C50 C51 -167.19(16) 2_557 . . . ?
C42 C49 C50 C51 13.4(3) . . . . ?
C41 C50 C51 C52 -145.68(16) 2_557 . . . ?
C49 C50 C51 C52 22.1(2) . . . . ?
C41 C50 C51 C56 30.5(2) 2_557 . . . ?
C49 C50 C51 C56 -161.69(16) . . . . ?
C56 C51 C52 C53 1.1(2) . . . . ?
C50 C51 C52 C53 177.40(15) . . . . ?
C51 C52 C53 C54 -1.2(3) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C54 C55 C56 C51 -0.9(3) . . . . ?
C52 C51 C56 C55 0.0(2) . . . . ?
C50 C51 C56 C55 -176.38(15) . . . . ?
C64 O2 C61 C62 45.8(6) . . . . ?
O2 C61 C62 C63 -34.5(7) . . . . ?
C61 C62 C63 C64 11.1(8) . . . . ?
C61 O2 C64 C63 -38.3(6) . . . . ?
C62 C63 C64 O2 15.7(8) . . . . ?
C64A O2A C61A C62A -42.2(19) . . . . ?
O2A C61A C62A C63A 19(2) . . . . ?
C61A C62A C63A C64A 9(2) . . . . ?
C61A O2A C64A C63A 46.3(17) . . . . ?
C62A C63A C64A O2A -34(2) . . . . ?
C74 O3 C71 C72 5.3(12) . . . . ?
O3 C71 C72 C73 -0.1(13) . . . . ?
C71 C72 C73 C74 -4.9(16) . . . . ?
C71 O3 C74 C73 -7.5(9) . . . . ?
C72 C73 C74 O3 7.6(13) . . . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_s22uh32
_database_code_depnum_ccdc_archive 'CCDC 2309151'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         'C52 H48 P4 Rh, C34 H22 O2 Rh, 4(C4 H8 O)'
_chemical_formula_sum            'C102 H102 O6 P4 Rh2'
_chemical_formula_weight         1753.53

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'
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      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                   13.9687(3)
_cell_length_b                   14.9315(3)
_cell_length_c                   22.8545(4)
_cell_angle_alpha                75.3403(16)
_cell_angle_beta                 87.2098(15)
_cell_angle_gamma                79.4900(15)
_cell_volume                     4534.28(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20546
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      72.6550

_exptl_crystal_description       tabloid
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    4.022
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -9 -7 0.0583
3 9 7 0.0583
2 -1 13 0.0425
-3 0 -14 0.0651
-9 -1 -1 0.0174
9 1 1 0.0174
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.3158 -9.2792 -6.6683 -0.3309 0.4799 0.8126
3.3158 9.2792 6.6683 0.3309 -0.4799 -0.8126
2.4403 -0.8974 13.3305 -0.3966 0.5776 -0.7135
-2.6587 0.1604 -13.6325 0.3644 -0.5308 0.7651
-9.0564 -1.3077 -0.6770 -0.7557 -0.5202 0.3978
9.0564 1.3077 0.6770 0.7557 0.5202 -0.3978
_exptl_absorpt_correction_T_min  0.82514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            47619
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.784
_diffrn_reflns_theta_max         72.980
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17878
_reflns_number_gt                15619
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 one THF oxygen is disordered over two sites in the ratio 1:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+7.5938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17878
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.118
_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 0.21501(2) 0.56844(2) 0.22207(2) 0.03252(9) Uani 1 1 d . . . . .
O1 O 0.0456(4) 0.5706(4) 0.1455(2) 0.0781(14) Uani 1 1 d . . . . .
O2 O 0.1978(4) 0.3772(3) 0.2992(2) 0.0727(13) Uani 1 1 d . . . . .
C1 C 0.2737(3) 0.6707(3) 0.27385(18) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.3460(3) 0.5941(3) 0.26174(19) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.4203(3) 0.5278(3) 0.3029(2) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.4583(3) 0.5550(3) 0.3503(2) 0.0353(9) Uani 1 1 d . . . . .
H4 H 0.430244 0.613026 0.359187 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5361(3) 0.4980(4) 0.3841(2) 0.0401(10) Uani 1 1 d . . . . .
H5 H 0.562112 0.517751 0.415407 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5763(4) 0.4124(4) 0.3726(2) 0.0448(11) Uani 1 1 d . . . . .
H6 H 0.629302 0.373169 0.396108 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5384(4) 0.3840(4) 0.3261(3) 0.0480(12) Uani 1 1 d . . . . .
H7 H 0.565678 0.325289 0.318060 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4610(4) 0.4413(3) 0.2918(2) 0.0411(10) Uani 1 1 d . . . . .
H8 H 0.435514 0.421395 0.260422 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3571(3) 0.6106(3) 0.1973(2) 0.0354(9) Uani 1 1 d . . . . .
H9 H 0.410464 0.576981 0.175828 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2849(3) 0.6880(3) 0.16898(19) 0.0338(9) Uani 1 1 d . . . . .
C11 C 0.2843(4) 0.7279(4) 0.1025(2) 0.0427(11) Uani 1 1 d . . . . .
C12 C 0.2900(8) 0.6710(6) 0.0626(3) 0.100(3) Uani 1 1 d . . . . .
H12 H 0.290954 0.605498 0.077864 0.120 Uiso 1 1 calc R U . . .
C13 C 0.2943(11) 0.7090(8) 0.0003(3) 0.136(5) Uani 1 1 d . . . . .
H13 H 0.299495 0.668975 -0.026540 0.163 Uiso 1 1 calc R U . . .
C14 C 0.2912(7) 0.8039(6) -0.0224(3) 0.092(3) Uani 1 1 d . . . . .
H14 H 0.291192 0.830212 -0.064829 0.110 Uiso 1 1 calc R U . . .
C15 C 0.2881(4) 0.8597(5) 0.0163(2) 0.0544(14) Uani 1 1 d . . . . .
H15 H 0.287123 0.925223 0.001044 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2862(3) 0.8213(4) 0.0781(2) 0.0417(11) Uani 1 1 d . . . . .
H16 H 0.286348 0.861205 0.104537 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2374(3) 0.7306(3) 0.21602(18) 0.0296(8) Uani 1 1 d . . . . .
C18 C 0.1761(3) 0.8116(3) 0.22639(18) 0.0301(8) Uani 1 1 d . . . . .
C19 C 0.1211(3) 0.8915(3) 0.18257(19) 0.0325(9) Uani 1 1 d . . . . .
C20 C 0.0802(3) 0.8820(4) 0.13002(19) 0.0379(10) Uani 1 1 d . . . . .
H20 H 0.086396 0.821180 0.122932 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0315(4) 0.9579(5) 0.0887(2) 0.0521(14) Uani 1 1 d . . . . .
H21 H 0.006449 0.948900 0.053051 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0183(4) 1.0463(5) 0.0979(3) 0.0579(16) Uani 1 1 d . . . . .
H22 H -0.015207 1.098498 0.068957 0.070 Uiso 1 1 calc R U . . .
C23 C 0.0548(4) 1.0587(4) 0.1504(3) 0.0550(14) Uani 1 1 d . . . . .
H23 H 0.044805 1.119490 0.157923 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1056(3) 0.9823(3) 0.1917(2) 0.0397(10) Uani 1 1 d . . . . .
H24 H 0.130614 0.991811 0.227186 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1744(3) 0.8000(3) 0.28981(18) 0.0291(8) Uani 1 1 d . . . . .
H25 H 0.139626 0.844962 0.309554 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2302(3) 0.7146(3) 0.31987(18) 0.0293(8) Uani 1 1 d . . . . .
C27 C 0.2301(3) 0.6758(3) 0.38544(18) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.2112(3) 0.7343(3) 0.42557(19) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.199427 0.800606 0.409731 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2093(3) 0.6980(4) 0.4875(2) 0.0403(10) Uani 1 1 d . . . . .
H29 H 0.196374 0.739349 0.513568 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2264(4) 0.6013(4) 0.5118(2) 0.0429(11) Uani 1 1 d . . . . .
H30 H 0.225907 0.576291 0.554379 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2440(3) 0.5419(4) 0.4735(2) 0.0404(10) Uani 1 1 d . . . . .
H31 H 0.255157 0.475743 0.489732 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2456(3) 0.5786(3) 0.4109(2) 0.0339(9) Uani 1 1 d . . . . .
H32 H 0.257356 0.536826 0.385157 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1099(4) 0.5720(4) 0.1742(2) 0.0474(12) Uani 1 1 d . . . . .
C34 C 0.2024(4) 0.4511(4) 0.2714(2) 0.0456(11) Uani 1 1 d . . . . .
Rh2 Rh 0.37228(2) 0.08642(2) 0.73904(2) 0.02290(8) Uani 1 1 d . . . . .
P1 P 0.50039(7) 0.07650(7) 0.67365(4) 0.02476(19) Uani 1 1 d . . . . .
P2 P 0.47516(7) 0.14193(7) 0.79009(4) 0.0262(2) Uani 1 1 d . . . . .
P3 P 0.22671(7) 0.13516(7) 0.78212(4) 0.0258(2) Uani 1 1 d . . . . .
P4 P 0.28633(7) -0.01274(7) 0.71033(4) 0.0271(2) Uani 1 1 d . . . . .
C41 C 0.5795(3) 0.1717(3) 0.74164(18) 0.0301(8) Uani 1 1 d . . . . .
H41A H 0.561158 0.234039 0.713123 0.036 Uiso 1 1 calc R U . . .
H41B H 0.634255 0.174221 0.766748 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6101(3) 0.0968(3) 0.70681(18) 0.0299(8) Uani 1 1 d . . . . .
H42A H 0.642527 0.037703 0.734304 0.036 Uiso 1 1 calc R U . . .
H42B H 0.656567 0.117864 0.674364 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4761(3) 0.1731(3) 0.60663(17) 0.0272(8) Uani 1 1 d . . . . .
C44 C 0.5458(3) 0.2285(3) 0.58074(19) 0.0359(9) Uani 1 1 d . . . . .
H44 H 0.609134 0.214402 0.597754 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5232(4) 0.3034(3) 0.5306(2) 0.0403(10) Uani 1 1 d . . . . .
H45 H 0.571040 0.340466 0.513819 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4325(4) 0.3245(3) 0.5049(2) 0.0397(10) Uani 1 1 d . . . . .
H46 H 0.417425 0.375467 0.470292 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3628(3) 0.2703(3) 0.5304(2) 0.0374(9) Uani 1 1 d . . . . .
H47 H 0.299512 0.284806 0.513250 0.045 Uiso 1 1 calc R U . . .
C48 C 0.3846(3) 0.1955(3) 0.58056(19) 0.0324(8) Uani 1 1 d . . . . .
H48 H 0.336225 0.159041 0.597294 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5468(3) -0.0280(3) 0.64645(18) 0.0289(8) Uani 1 1 d . . . . .
C50 C 0.5718(3) -0.1125(3) 0.6896(2) 0.0355(9) Uani 1 1 d . . . . .
H50 H 0.565058 -0.113587 0.731302 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6065(4) -0.1949(3) 0.6725(2) 0.0435(11) Uani 1 1 d . . . . .
H51 H 0.623224 -0.252404 0.702366 0.052 Uiso 1 1 calc R U . . .
C52 C 0.6167(4) -0.1934(4) 0.6117(2) 0.0457(11) Uani 1 1 d . . . . .
H52 H 0.639847 -0.250008 0.599670 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5931(4) -0.1096(4) 0.5686(2) 0.0446(11) Uani 1 1 d . . . . .
H53 H 0.600972 -0.108894 0.527009 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5579(3) -0.0262(3) 0.58511(19) 0.0354(9) Uani 1 1 d . . . . .
H54 H 0.541658 0.031156 0.555119 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5300(3) 0.0457(3) 0.85243(18) 0.0301(8) Uani 1 1 d . . . . .
C56 C 0.6304(3) 0.0151(4) 0.85739(19) 0.0370(10) Uani 1 1 d . . . . .
H56 H 0.672493 0.045170 0.828034 0.044 Uiso 1 1 calc R U . . .
C57 C 0.6694(4) -0.0590(4) 0.9050(2) 0.0448(11) Uani 1 1 d . . . . .
H57 H 0.737871 -0.079559 0.908094 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6080(4) -0.1029(4) 0.9480(2) 0.0492(12) Uani 1 1 d . . . . .
H58 H 0.634418 -0.153427 0.980609 0.059 Uiso 1 1 calc R U . . .
C59 C 0.5098(4) -0.0733(4) 0.9433(2) 0.0511(13) Uani 1 1 d . . . . .
H59 H 0.468063 -0.102982 0.973058 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4704(3) -0.0004(4) 0.8957(2) 0.0402(10) Uani 1 1 d . . . . .
H60 H 0.401724 0.018344 0.892545 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4417(3) 0.2432(3) 0.8224(2) 0.0336(9) Uani 1 1 d . . . . .
C62 C 0.4544(4) 0.2378(4) 0.8836(2) 0.0451(11) Uani 1 1 d . . . . .
H62 H 0.481091 0.179504 0.910190 0.054 Uiso 1 1 calc R U . . .
C63 C 0.4281(5) 0.3178(5) 0.9054(3) 0.0596(15) Uani 1 1 d . . . . .
H63 H 0.437023 0.314120 0.946938 0.072 Uiso 1 1 calc R U . . .
C64 C 0.3889(5) 0.4029(4) 0.8666(3) 0.0641(17) Uani 1 1 d . . . . .
H64 H 0.369398 0.456975 0.881918 0.077 Uiso 1 1 calc R U . . .
C65 C 0.3778(4) 0.4094(4) 0.8051(3) 0.0532(13) Uani 1 1 d . . . . .
H65 H 0.352628 0.468049 0.778406 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4038(3) 0.3295(3) 0.7835(2) 0.0405(10) Uani 1 1 d . . . . .
H66 H 0.395838 0.333520 0.741770 0.049 Uiso 1 1 calc R U . . .
C67 C 0.1558(3) 0.0179(4) 0.7276(2) 0.0369(10) Uani 1 1 d . . . . .
H67A H 0.123760 0.070435 0.694986 0.044 Uiso 1 1 calc R U . . .
H67B H 0.123274 -0.036862 0.731099 0.044 Uiso 1 1 calc R U . . .
C68 C 0.1485(3) 0.0468(3) 0.7876(2) 0.0351(9) Uani 1 1 d . . . . .
H68A H 0.170314 -0.008657 0.821355 0.042 Uiso 1 1 calc R U . . .
H68B H 0.080272 0.073484 0.795363 0.042 Uiso 1 1 calc R U . . .
C69 C 0.2044(3) 0.1668(3) 0.85415(18) 0.0312(8) Uani 1 1 d . . . . .
C70 C 0.1997(3) 0.0969(4) 0.90739(19) 0.0388(10) Uani 1 1 d . . . . .
H70 H 0.210280 0.032772 0.906157 0.047 Uiso 1 1 calc R U . . .
C71 C 0.1796(4) 0.1210(5) 0.9625(2) 0.0516(14) Uani 1 1 d . . . . .
H71 H 0.175350 0.073255 0.998524 0.062 Uiso 1 1 calc R U . . .
C72 C 0.1658(4) 0.2140(5) 0.9647(2) 0.0590(16) Uani 1 1 d . . . . .
H72 H 0.151602 0.230128 1.002187 0.071 Uiso 1 1 calc R U . . .
C73 C 0.1727(4) 0.2847(5) 0.9119(3) 0.0564(14) Uani 1 1 d . . . . .
H73 H 0.164814 0.348505 0.913561 0.068 Uiso 1 1 calc R U . . .
C74 C 0.1913(4) 0.2607(4) 0.8568(2) 0.0443(11) Uani 1 1 d . . . . .
H74 H 0.195005 0.308561 0.820834 0.053 Uiso 1 1 calc R U . . .
C75 C 0.1618(3) 0.2367(3) 0.72826(18) 0.0318(8) Uani 1 1 d . . . . .
C76 C 0.0611(3) 0.2650(4) 0.7327(2) 0.0423(11) Uani 1 1 d . . . . .
H76 H 0.026874 0.233718 0.766421 0.051 Uiso 1 1 calc R U . . .
C77 C 0.0106(4) 0.3372(4) 0.6894(2) 0.0505(13) Uani 1 1 d . . . . .
H77 H -0.057865 0.354911 0.692931 0.061 Uiso 1 1 calc R U . . .
C78 C 0.0597(5) 0.3834(4) 0.6413(3) 0.0628(17) Uani 1 1 d . . . . .
H78 H 0.025093 0.432759 0.610908 0.075 Uiso 1 1 calc R U . . .
C79 C 0.1604(5) 0.3582(4) 0.6365(3) 0.0588(15) Uani 1 1 d . . . . .
H79 H 0.194146 0.391557 0.603442 0.071 Uiso 1 1 calc R U . . .
C80 C 0.2119(4) 0.2845(4) 0.6801(2) 0.0427(11) Uani 1 1 d . . . . .
H80 H 0.280444 0.267233 0.676770 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3201(4) -0.1302(3) 0.7611(2) 0.0362(9) Uani 1 1 d . . . . .
C82 C 0.3925(4) -0.1460(3) 0.8037(2) 0.0427(11) Uani 1 1 d . . . . .
H82 H 0.425351 -0.096435 0.805657 0.051 Uiso 1 1 calc R U . . .
C83 C 0.4174(5) -0.2337(4) 0.8434(3) 0.0586(15) Uani 1 1 d . . . . .
H83 H 0.465746 -0.243651 0.873296 0.070 Uiso 1 1 calc R U . . .
C84 C 0.3719(6) -0.3062(4) 0.8394(3) 0.074(2) Uani 1 1 d . . . . .
H84 H 0.391278 -0.367030 0.865232 0.089 Uiso 1 1 calc R U . . .
C85 C 0.2981(6) -0.2912(4) 0.7979(3) 0.074(2) Uani 1 1 d . . . . .
H85 H 0.265694 -0.341091 0.796136 0.089 Uiso 1 1 calc R U . . .
C86 C 0.2715(5) -0.2029(4) 0.7590(2) 0.0539(14) Uani 1 1 d . . . . .
H86 H 0.220111 -0.192033 0.730957 0.065 Uiso 1 1 calc R U . . .
C87 C 0.2832(3) -0.0367(3) 0.63576(18) 0.0305(8) Uani 1 1 d . . . . .
C88 C 0.3427(4) -0.1137(4) 0.6221(2) 0.0401(10) Uani 1 1 d . . . . .
H88 H 0.386952 -0.154314 0.651624 0.048 Uiso 1 1 calc R U . . .
C89 C 0.3385(4) -0.1323(4) 0.5659(2) 0.0482(12) Uani 1 1 d . . . . .
H89 H 0.378757 -0.186096 0.557464 0.058 Uiso 1 1 calc R U . . .
C90 C 0.2765(4) -0.0732(4) 0.5226(2) 0.0499(13) Uani 1 1 d . . . . .
H90 H 0.272723 -0.086643 0.484438 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2192(4) 0.0060(4) 0.5345(2) 0.0509(13) Uani 1 1 d . . . . .
H91 H 0.177495 0.048009 0.504050 0.061 Uiso 1 1 calc R U . . .
C92 C 0.2226(4) 0.0242(3) 0.5909(2) 0.0395(10) Uani 1 1 d . . . . .
H92 H 0.183183 0.078838 0.598877 0.047 Uiso 1 1 calc R U . . .
O3 O 0.8479(3) 1.0257(3) 0.6106(2) 0.0698(12) Uani 1 1 d . . . . .
C101 C 0.9487(5) 1.0208(5) 0.5950(4) 0.0722(18) Uani 1 1 d . . . . .
H10A H 0.978760 1.060198 0.615118 0.087 Uiso 1 1 calc R U . . .
H10B H 0.956549 1.043259 0.550748 0.087 Uiso 1 1 calc R U . . .
C102 C 0.9949(5) 0.9208(5) 0.6159(3) 0.0665(17) Uani 1 1 d . . . . .
H10C H 1.063641 0.914467 0.627543 0.080 Uiso 1 1 calc R U . . .
H10D H 0.991773 0.886261 0.584604 0.080 Uiso 1 1 calc R U . . .
C103 C 0.9326(5) 0.8869(5) 0.6703(3) 0.0705(18) Uani 1 1 d . . . . .
H10E H 0.933813 0.818390 0.678530 0.085 Uiso 1 1 calc R U . . .
H10F H 0.954439 0.901627 0.706881 0.085 Uiso 1 1 calc R U . . .
C104 C 0.8329(4) 0.9418(4) 0.6509(3) 0.0587(14) Uani 1 1 d . . . . .
H10G H 0.797612 0.906057 0.630822 0.070 Uiso 1 1 calc R U . . .
H10H H 0.794384 0.954806 0.686290 0.070 Uiso 1 1 calc R U . . .
O4 O 0.1005(4) 0.6934(5) 0.7204(3) 0.1001(19) Uani 1 1 d . . . . .
C105 C 0.1571(8) 0.6613(7) 0.6746(4) 0.095(3) Uani 1 1 d . . . . .
H10I H 0.124073 0.688963 0.635133 0.114 Uiso 1 1 calc R U . . .
H10J H 0.221176 0.681549 0.672023 0.114 Uiso 1 1 calc R U . . .
C106 C 0.1704(10) 0.5626(7) 0.6875(5) 0.124(4) Uani 1 1 d . . . . .
H10K H 0.240362 0.535056 0.693194 0.149 Uiso 1 1 calc R U . . .
H10L H 0.145364 0.542546 0.654013 0.149 Uiso 1 1 calc R U . . .
C107 C 0.1141(7) 0.5310(6) 0.7453(4) 0.098(3) Uani 1 1 d . . . . .
H10M H 0.076798 0.481833 0.742546 0.118 Uiso 1 1 calc R U . . .
H10N H 0.157598 0.507380 0.780923 0.118 Uiso 1 1 calc R U . . .
C108 C 0.0503(6) 0.6183(7) 0.7475(5) 0.099(3) Uani 1 1 d . . . . .
H10O H -0.010665 0.624776 0.725233 0.119 Uiso 1 1 calc R U . . .
H10P H 0.033357 0.619129 0.789974 0.119 Uiso 1 1 calc R U . . .
O5 O 0.9438(10) 0.7764(7) 0.5249(5) 0.070(4) Uani 0.48(2) 1 d . . P A 1
O5A O 0.8690(12) 0.7758(8) 0.5041(7) 0.105(6) Uani 0.52(2) 1 d . . P A 2
C109 C 0.8831(9) 0.7286(7) 0.5707(6) 0.117(4) Uani 1 1 d . . . . .
H10Q H 0.894688 0.739304 0.610577 0.141 Uiso 0.48(2) 1 calc R U P A 1
H10R H 0.813377 0.751067 0.560324 0.141 Uiso 0.48(2) 1 calc R U P A 1
H10S H 0.935016 0.751247 0.587916 0.141 Uiso 0.52(2) 1 calc R U P A 2
H10T H 0.822034 0.740083 0.593630 0.141 Uiso 0.52(2) 1 calc R U P A 2
C110 C 0.9099(10) 0.6331(6) 0.5716(4) 0.125(5) Uani 1 1 d . . . . .
H11A H 0.852115 0.602060 0.579079 0.150 Uiso 1 1 calc R U . . .
H11B H 0.957730 0.601391 0.604230 0.150 Uiso 1 1 calc R U . . .
C111 C 0.9539(5) 0.6271(5) 0.5114(5) 0.086(3) Uani 1 1 d . . . . .
H11C H 0.918977 0.590621 0.491696 0.103 Uiso 1 1 calc R U . . .
H11D H 1.023592 0.597651 0.515410 0.103 Uiso 1 1 calc R U . . .
C112 C 0.9415(6) 0.7292(5) 0.4763(4) 0.085(2) Uani 1 1 d . . . . .
H11E H 0.995359 0.740541 0.447165 0.102 Uiso 0.48(2) 1 calc R U P A 1
H11F H 0.878640 0.749697 0.454474 0.102 Uiso 0.48(2) 1 calc R U P A 1
H11G H 1.002389 0.753990 0.476937 0.102 Uiso 0.52(2) 1 calc R U P A 2
H11H H 0.924183 0.735912 0.433738 0.102 Uiso 0.52(2) 1 calc R U P A 2
O6 O 0.2177(11) 0.2420(11) 0.1836(7) 0.122(5) Uani 0.5 1 d D . P . .
C113 C 0.3039(11) 0.2795(14) 0.1627(6) 0.089(5) Uani 0.5 1 d D . P . .
H11I H 0.355477 0.225023 0.161014 0.106 Uiso 0.5 1 calc R U P . .
H11J H 0.322987 0.306097 0.194985 0.106 Uiso 0.5 1 calc R U P . .
C114 C 0.3103(17) 0.3518(14) 0.1044(10) 0.138(11) Uani 0.5 1 d D . P . .
H11K H 0.303439 0.417021 0.108641 0.165 Uiso 0.5 1 calc R U P . .
H11L H 0.366671 0.336036 0.078642 0.165 Uiso 0.5 1 calc R U P . .
C115 C 0.224(2) 0.3274(16) 0.0901(11) 0.149(12) Uani 0.5 1 d D . P . .
H11M H 0.242632 0.290292 0.059692 0.178 Uiso 0.5 1 calc R U P . .
H11N H 0.183563 0.387042 0.068509 0.178 Uiso 0.5 1 calc R U P . .
C116 C 0.1617(14) 0.2792(18) 0.1304(11) 0.134(9) Uani 0.5 1 d D . P . .
H11O H 0.142957 0.228403 0.115153 0.161 Uiso 0.5 1 calc R U P . .
H11P H 0.102088 0.322351 0.137595 0.161 Uiso 0.5 1 calc R U P . .
O7 O 0.1696(12) 0.5957(10) 0.9082(6) 0.123(5) Uani 0.5 1 d D . P . .
C117 C 0.1360(19) 0.5324(13) 0.9533(10) 0.125(9) Uani 0.5 1 d D . P . .
H11Q H 0.189974 0.484808 0.974776 0.150 Uiso 0.5 1 calc R U P . .
H11R H 0.090239 0.500290 0.937936 0.150 Uiso 0.5 1 calc R U P . .
C118 C 0.0864(17) 0.5896(15) 0.9925(9) 0.146(12) Uani 0.5 1 d D . P . .
H11S H 0.128833 0.583694 1.027186 0.175 Uiso 0.5 1 calc R U P . .
H11T H 0.026000 0.566244 1.008515 0.175 Uiso 0.5 1 calc R U P . .
C119 C 0.0620(14) 0.6885(15) 0.9599(10) 0.129(9) Uani 0.5 1 d D . P . .
H11U H -0.009179 0.709196 0.954563 0.155 Uiso 0.5 1 calc R U P . .
H11V H 0.087917 0.729746 0.980605 0.155 Uiso 0.5 1 calc R U P . .
C120 C 0.1101(15) 0.6868(12) 0.9036(7) 0.100(6) Uani 0.5 1 d D . P . .
H12A H 0.151351 0.735979 0.893222 0.120 Uiso 0.5 1 calc R U P . .
H12B H 0.061374 0.699806 0.871122 0.120 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C33 1.859(5) . ?
Rh1 C34 1.862(5) . ?
Rh1 C9 2.196(4) . ?
Rh1 C2 2.215(4) . ?
Rh1 C10 2.245(4) . ?
Rh1 C1 2.423(4) . ?
Rh1 C17 2.466(4) . ?
O1 C33 1.144(6) . ?
O2 C34 1.137(7) . ?
C1 C26 1.431(6) . ?
C1 C17 1.451(6) . ?
C1 C2 1.455(6) . ?
C2 C9 1.436(6) . ?
C2 C3 1.481(6) . ?
C3 C8 1.392(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.425(7) . ?
C9 H9 1.0000 . ?
C10 C17 1.457(6) . ?
C10 C11 1.484(6) . ?
C11 C16 1.370(7) . ?
C11 C12 1.385(8) . ?
C12 C13 1.397(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.354(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.415(6) . ?
C18 C25 1.415(5) . ?
C18 C19 1.467(6) . ?
C19 C24 1.400(7) . ?
C19 C20 1.405(6) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.463(5) . ?
C27 C32 1.401(6) . ?
C27 C28 1.404(6) . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Rh2 P2 2.2805(10) . ?
Rh2 P1 2.2831(10) . ?
Rh2 P3 2.2939(10) . ?
Rh2 P4 2.2981(10) . ?
P1 C43 1.816(4) . ?
P1 C49 1.824(4) . ?
P1 C42 1.847(4) . ?
P2 C61 1.824(4) . ?
P2 C55 1.830(4) . ?
P2 C41 1.838(4) . ?
P3 C75 1.816(4) . ?
P3 C69 1.822(4) . ?
P3 C68 1.838(4) . ?
P4 C87 1.832(4) . ?
P4 C81 1.835(5) . ?
P4 C67 1.846(4) . ?
C41 C42 1.519(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.385(6) . ?
C43 C44 1.404(6) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 C54 1.397(6) . ?
C50 C51 1.382(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.390(6) . ?
C55 C56 1.394(6) . ?
C56 C57 1.391(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.363(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.396(7) . ?
C61 C62 1.397(6) . ?
C62 C63 1.391(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.532(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.396(6) . ?
C69 C74 1.397(7) . ?
C70 C71 1.397(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.386(6) . ?
C75 C76 1.400(6) . ?
C76 C77 1.374(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.393(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(7) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.385(7) . ?
C81 C86 1.392(7) . ?
C82 C83 1.386(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.384(6) . ?
C87 C92 1.388(6) . ?
C88 C89 1.387(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.367(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.381(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.388(7) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
O3 C104 1.399(8) . ?
O3 C101 1.428(8) . ?
C101 C102 1.479(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.515(9) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.506(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O4 C105 1.409(10) . ?
O4 C108 1.424(11) . ?
C105 C106 1.407(12) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 C107 1.518(11) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.450(12) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
O5 C109 1.442(15) . ?
O5 C112 1.462(13) . ?
O5A C112 1.347(14) . ?
O5A C109 1.513(17) . ?
C109 C110 1.401(12) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.496(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.516(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
O6 C116 1.410(16) . ?
O6 C113 1.430(15) . ?
C113 C114 1.498(17) . ?
C113 C115 1.95(3) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 C115 1.393(18) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C115 C116 1.396(17) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
O7 C117 1.340(15) . ?
O7 C120 1.440(14) . ?
C117 C118 1.457(16) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.461(17) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.426(16) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 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
C33 Rh1 C34 92.8(2) . . ?
C33 Rh1 C9 130.6(2) . . ?
C34 Rh1 C9 122.6(2) . . ?
C33 Rh1 C2 166.2(2) . . ?
C34 Rh1 C2 100.73(19) . . ?
C9 Rh1 C2 38.01(15) . . ?
C33 Rh1 C10 103.2(2) . . ?
C34 Rh1 C10 160.0(2) . . ?
C9 Rh1 C10 37.42(17) . . ?
C2 Rh1 C10 62.95(16) . . ?
C33 Rh1 C1 138.2(2) . . ?
C34 Rh1 C1 114.22(19) . . ?
C9 Rh1 C1 60.43(15) . . ?
C2 Rh1 C1 36.21(15) . . ?
C10 Rh1 C1 60.18(14) . . ?
C33 Rh1 C17 109.2(2) . . ?
C34 Rh1 C17 147.22(19) . . ?
C9 Rh1 C17 59.55(15) . . ?
C2 Rh1 C17 59.81(15) . . ?
C10 Rh1 C17 35.63(14) . . ?
C1 Rh1 C17 34.51(13) . . ?
C26 C1 C17 107.5(4) . . ?
C26 C1 C2 144.7(4) . . ?
C17 C1 C2 107.5(3) . . ?
C26 C1 Rh1 131.3(3) . . ?
C17 C1 Rh1 74.4(2) . . ?
C2 C1 Rh1 64.1(2) . . ?
C9 C2 C1 107.6(4) . . ?
C9 C2 C3 120.8(4) . . ?
C1 C2 C3 128.8(4) . . ?
C9 C2 Rh1 70.2(2) . . ?
C1 C2 Rh1 79.7(2) . . ?
C3 C2 Rh1 130.1(3) . . ?
C8 C3 C4 118.6(4) . . ?
C8 C3 C2 120.7(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C2 108.9(4) . . ?
C10 C9 Rh1 73.2(3) . . ?
C2 C9 Rh1 71.7(2) . . ?
C10 C9 H9 125.4 . . ?
C2 C9 H9 125.4 . . ?
Rh1 C9 H9 125.4 . . ?
C9 C10 C17 107.7(4) . . ?
C9 C10 C11 121.4(4) . . ?
C17 C10 C11 128.8(4) . . ?
C9 C10 Rh1 69.4(2) . . ?
C17 C10 Rh1 80.5(2) . . ?
C11 C10 Rh1 128.2(3) . . ?
C16 C11 C12 117.0(5) . . ?
C16 C11 C10 121.3(4) . . ?
C12 C11 C10 121.4(5) . . ?
C11 C12 C13 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 122.4(5) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C1 108.5(3) . . ?
C18 C17 C10 143.7(4) . . ?
C1 C17 C10 107.5(4) . . ?
C18 C17 Rh1 134.1(3) . . ?
C1 C17 Rh1 71.1(2) . . ?
C10 C17 Rh1 63.9(2) . . ?
C17 C18 C25 105.9(4) . . ?
C17 C18 C19 129.0(4) . . ?
C25 C18 C19 125.0(4) . . ?
C24 C19 C20 116.2(4) . . ?
C24 C19 C18 121.1(4) . . ?
C20 C19 C18 122.7(4) . . ?
C21 C20 C19 121.9(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C26 C25 C18 111.8(4) . . ?
C26 C25 H25 124.1 . . ?
C18 C25 H25 124.1 . . ?
C25 C26 C1 106.2(4) . . ?
C25 C26 C27 124.5(4) . . ?
C1 C26 C27 128.8(4) . . ?
C32 C27 C28 117.0(4) . . ?
C32 C27 C26 121.5(4) . . ?
C28 C27 C26 121.5(4) . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 121.3(4) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
O1 C33 Rh1 177.4(5) . . ?
O2 C34 Rh1 176.1(6) . . ?
P2 Rh2 P1 83.64(3) . . ?
P2 Rh2 P3 100.04(4) . . ?
P1 Rh2 P3 162.84(4) . . ?
P2 Rh2 P4 161.74(4) . . ?
P1 Rh2 P4 98.60(4) . . ?
P3 Rh2 P4 83.19(4) . . ?
C43 P1 C49 106.00(18) . . ?
C43 P1 C42 104.27(19) . . ?
C49 P1 C42 102.36(19) . . ?
C43 P1 Rh2 109.02(13) . . ?
C49 P1 Rh2 123.61(13) . . ?
C42 P1 Rh2 109.87(13) . . ?
C61 P2 C55 105.1(2) . . ?
C61 P2 C41 102.55(19) . . ?
C55 P2 C41 103.7(2) . . ?
C61 P2 Rh2 125.17(15) . . ?
C55 P2 Rh2 108.58(13) . . ?
C41 P2 Rh2 109.68(13) . . ?
C75 P3 C69 103.3(2) . . ?
C75 P3 C68 102.6(2) . . ?
C69 P3 C68 102.4(2) . . ?
C75 P3 Rh2 107.93(14) . . ?
C69 P3 Rh2 128.91(13) . . ?
C68 P3 Rh2 108.79(14) . . ?
C87 P4 C81 103.4(2) . . ?
C87 P4 C67 102.4(2) . . ?
C81 P4 C67 102.2(2) . . ?
C87 P4 Rh2 127.97(14) . . ?
C81 P4 Rh2 107.95(15) . . ?
C67 P4 Rh2 110.07(14) . . ?
C42 C41 P2 108.6(3) . . ?
C42 C41 H41A 110.0 . . ?
P2 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
P2 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C41 C42 P1 108.6(3) . . ?
C41 C42 H42A 110.0 . . ?
P1 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
P1 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
C48 C43 C44 118.1(4) . . ?
C48 C43 P1 119.3(3) . . ?
C44 C43 P1 122.6(3) . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.0(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.8(4) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C50 C49 C54 119.6(4) . . ?
C50 C49 P1 117.3(3) . . ?
C54 C49 P1 123.1(3) . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.7(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 119.0(4) . . ?
C53 C54 H54 120.5 . . ?
C49 C54 H54 120.5 . . ?
C60 C55 C56 118.3(4) . . ?
C60 C55 P2 119.5(3) . . ?
C56 C55 P2 122.1(3) . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 119.8(5) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.6(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C55 120.8(5) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C66 C61 C62 119.6(4) . . ?
C66 C61 P2 117.7(3) . . ?
C62 C61 P2 122.7(4) . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.3(5) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.5(6) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C61 120.5(5) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C68 C67 P4 107.5(3) . . ?
C68 C67 H67A 110.2 . . ?
P4 C67 H67A 110.2 . . ?
C68 C67 H67B 110.2 . . ?
P4 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C67 C68 P3 107.9(3) . . ?
C67 C68 H68A 110.1 . . ?
P3 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
P3 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C70 C69 C74 119.3(4) . . ?
C70 C69 P3 120.0(3) . . ?
C74 C69 P3 120.7(4) . . ?
C69 C70 C71 120.3(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 120.1(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.3(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.5(6) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C69 120.5(5) . . ?
C73 C74 H74 119.7 . . ?
C69 C74 H74 119.7 . . ?
C80 C75 C76 119.2(4) . . ?
C80 C75 P3 119.5(3) . . ?
C76 C75 P3 121.3(4) . . ?
C77 C76 C75 121.4(5) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C78 C77 C76 119.5(5) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.3(5) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C80 120.5(5) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C75 C80 C79 119.2(5) . . ?
C75 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?
C82 C81 C86 119.4(5) . . ?
C82 C81 P4 119.6(3) . . ?
C86 C81 P4 121.0(4) . . ?
C81 C82 C83 120.4(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.8(6) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 120.5(6) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C84 C85 C86 119.8(6) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C81 120.0(6) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C88 C87 C92 118.5(4) . . ?
C88 C87 P4 121.3(3) . . ?
C92 C87 P4 120.2(3) . . ?
C87 C88 C89 120.9(5) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 H88 119.5 . . ?
C90 C89 C88 120.1(5) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 120.0(4) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C92 120.0(5) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C87 120.5(5) . . ?
C91 C92 H92 119.8 . . ?
C87 C92 H92 119.8 . . ?
C104 O3 C101 110.1(5) . . ?
O3 C101 C102 106.6(6) . . ?
O3 C101 H10A 110.4 . . ?
C102 C101 H10A 110.4 . . ?
O3 C101 H10B 110.4 . . ?
C102 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
C101 C102 C103 101.7(6) . . ?
C101 C102 H10C 111.4 . . ?
C103 C102 H10C 111.4 . . ?
C101 C102 H10D 111.4 . . ?
C103 C102 H10D 111.4 . . ?
H10C C102 H10D 109.3 . . ?
C104 C103 C102 102.5(6) . . ?
C104 C103 H10E 111.3 . . ?
C102 C103 H10E 111.3 . . ?
C104 C103 H10F 111.3 . . ?
C102 C103 H10F 111.3 . . ?
H10E C103 H10F 109.2 . . ?
O3 C104 C103 106.0(5) . . ?
O3 C104 H10G 110.5 . . ?
C103 C104 H10G 110.5 . . ?
O3 C104 H10H 110.5 . . ?
C103 C104 H10H 110.5 . . ?
H10G C104 H10H 108.7 . . ?
C105 O4 C108 104.0(7) . . ?
C106 C105 O4 109.8(8) . . ?
C106 C105 H10I 109.7 . . ?
O4 C105 H10I 109.7 . . ?
C106 C105 H10J 109.7 . . ?
O4 C105 H10J 109.7 . . ?
H10I C105 H10J 108.2 . . ?
C105 C106 C107 106.6(8) . . ?
C105 C106 H10K 110.4 . . ?
C107 C106 H10K 110.4 . . ?
C105 C106 H10L 110.4 . . ?
C107 C106 H10L 110.4 . . ?
H10K C106 H10L 108.6 . . ?
C108 C107 C106 100.8(8) . . ?
C108 C107 H10M 111.6 . . ?
C106 C107 H10M 111.6 . . ?
C108 C107 H10N 111.6 . . ?
C106 C107 H10N 111.6 . . ?
H10M C107 H10N 109.4 . . ?
O4 C108 C107 107.7(7) . . ?
O4 C108 H10O 110.2 . . ?
C107 C108 H10O 110.2 . . ?
O4 C108 H10P 110.2 . . ?
C107 C108 H10P 110.2 . . ?
H10O C108 H10P 108.5 . . ?
C109 O5 C112 102.6(8) . . ?
C112 O5A C109 104.7(10) . . ?
C110 C109 O5 105.2(10) . . ?
C110 C109 O5A 103.3(10) . . ?
C110 C109 H10Q 110.7 . . ?
O5 C109 H10Q 110.7 . . ?
C110 C109 H10R 110.7 . . ?
O5 C109 H10R 110.7 . . ?
H10Q C109 H10R 108.8 . . ?
C110 C109 H10S 111.1 . . ?
O5A C109 H10S 111.1 . . ?
C110 C109 H10T 111.1 . . ?
O5A C109 H10T 111.1 . . ?
H10S C109 H10T 109.1 . . ?
C109 C110 C111 107.7(9) . . ?
C109 C110 H11A 110.2 . . ?
C111 C110 H11A 110.2 . . ?
C109 C110 H11B 110.2 . . ?
C111 C110 H11B 110.2 . . ?
H11A C110 H11B 108.5 . . ?
C110 C111 C112 102.9(7) . . ?
C110 C111 H11C 111.2 . . ?
C112 C111 H11C 111.2 . . ?
C110 C111 H11D 111.2 . . ?
C112 C111 H11D 111.2 . . ?
H11C C111 H11D 109.1 . . ?
O5A C112 C111 106.0(8) . . ?
O5 C112 C111 101.4(8) . . ?
O5 C112 H11E 111.5 . . ?
C111 C112 H11E 111.5 . . ?
O5 C112 H11F 111.5 . . ?
C111 C112 H11F 111.5 . . ?
H11E C112 H11F 109.3 . . ?
O5A C112 H11G 110.5 . . ?
C111 C112 H11G 110.5 . . ?
O5A C112 H11H 110.5 . . ?
C111 C112 H11H 110.5 . . ?
H11G C112 H11H 108.7 . . ?
C116 O6 C113 98.6(15) . . ?
O6 C113 C114 123.9(15) . . ?
O6 C113 C115 79.7(11) . . ?
C114 C113 C115 45.4(8) . . ?
O6 C113 H11I 106.4 . . ?
C114 C113 H11I 106.4 . . ?
C115 C113 H11I 113.9 . . ?
O6 C113 H11J 106.4 . . ?
C114 C113 H11J 106.4 . . ?
C115 C113 H11J 135.6 . . ?
H11I C113 H11J 106.4 . . ?
C115 C114 C113 84.6(17) . . ?
C115 C114 H11K 114.5 . . ?
C113 C114 H11K 114.5 . . ?
C115 C114 H11L 114.5 . . ?
C113 C114 H11L 114.5 . . ?
H11K C114 H11L 111.7 . . ?
C114 C115 C116 127(2) . . ?
C114 C115 C113 50.0(11) . . ?
C116 C115 C113 78.3(14) . . ?
C114 C115 H11M 105.7 . . ?
C116 C115 H11M 105.7 . . ?
C113 C115 H11M 112.6 . . ?
C114 C115 H11N 105.7 . . ?
C116 C115 H11N 105.7 . . ?
C113 C115 H11N 138.4 . . ?
H11M C115 H11N 106.1 . . ?
C115 C116 O6 103.3(18) . . ?
C115 C116 H11O 111.1 . . ?
O6 C116 H11O 111.1 . . ?
C115 C116 H11P 111.1 . . ?
O6 C116 H11P 111.1 . . ?
H11O C116 H11P 109.1 . . ?
C117 O7 C120 109.3(16) . . ?
O7 C117 C118 103.1(14) . . ?
O7 C117 H11Q 111.2 . . ?
C118 C117 H11Q 111.2 . . ?
O7 C117 H11R 111.2 . . ?
C118 C117 H11R 111.2 . . ?
H11Q C117 H11R 109.1 . . ?
C117 C118 C119 111.3(15) . . ?
C117 C118 H11S 109.4 . . ?
C119 C118 H11S 109.4 . . ?
C117 C118 H11T 109.4 . . ?
C119 C118 H11T 109.4 . . ?
H11S C118 H11T 108.0 . . ?
C120 C119 C118 100.9(14) . . ?
C120 C119 H11U 111.6 . . ?
C118 C119 H11U 111.6 . . ?
C120 C119 H11V 111.6 . . ?
C118 C119 H11V 111.6 . . ?
H11U C119 H11V 109.4 . . ?
C119 C120 O7 109.3(14) . . ?
C119 C120 H12A 109.8 . . ?
O7 C120 H12A 109.8 . . ?
C119 C120 H12B 109.8 . . ?
O7 C120 H12B 109.8 . . ?
H12A C120 H12B 108.3 . . ?

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
C26 C1 C2 C9 -169.1(5) . . . . ?
C17 C1 C2 C9 3.2(4) . . . . ?
Rh1 C1 C2 C9 65.3(3) . . . . ?
C26 C1 C2 C3 -8.2(9) . . . . ?
C17 C1 C2 C3 164.0(4) . . . . ?
Rh1 C1 C2 C3 -133.9(5) . . . . ?
C26 C1 C2 Rh1 125.6(6) . . . . ?
C17 C1 C2 Rh1 -62.1(3) . . . . ?
C9 C2 C3 C8 -43.1(6) . . . . ?
C1 C2 C3 C8 158.3(4) . . . . ?
Rh1 C2 C3 C8 46.2(6) . . . . ?
C9 C2 C3 C4 130.3(4) . . . . ?
C1 C2 C3 C4 -28.3(7) . . . . ?
Rh1 C2 C3 C4 -140.4(4) . . . . ?
C8 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C5 -171.9(4) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C7 C8 C3 0.2(8) . . . . ?
C4 C3 C8 C7 -1.1(7) . . . . ?
C2 C3 C8 C7 172.5(4) . . . . ?
C1 C2 C9 C10 -7.6(5) . . . . ?
C3 C2 C9 C10 -170.2(4) . . . . ?
Rh1 C2 C9 C10 64.2(3) . . . . ?
C1 C2 C9 Rh1 -71.8(3) . . . . ?
C3 C2 C9 Rh1 125.6(4) . . . . ?
C2 C9 C10 C17 9.0(5) . . . . ?
Rh1 C9 C10 C17 72.2(3) . . . . ?
C2 C9 C10 C11 173.8(4) . . . . ?
Rh1 C9 C10 C11 -123.0(4) . . . . ?
C2 C9 C10 Rh1 -63.3(3) . . . . ?
C9 C10 C11 C16 -124.3(5) . . . . ?
C17 C10 C11 C16 37.0(7) . . . . ?
Rh1 C10 C11 C16 148.2(4) . . . . ?
C9 C10 C11 C12 50.1(8) . . . . ?
C17 C10 C11 C12 -148.6(7) . . . . ?
Rh1 C10 C11 C12 -37.3(9) . . . . ?
C16 C11 C12 C13 -2.0(14) . . . . ?
C10 C11 C12 C13 -176.7(9) . . . . ?
C11 C12 C13 C14 -1.2(19) . . . . ?
C12 C13 C14 C15 2.8(18) . . . . ?
C13 C14 C15 C16 -1.2(14) . . . . ?
C12 C11 C16 C15 3.7(9) . . . . ?
C10 C11 C16 C15 178.4(5) . . . . ?
C14 C15 C16 C11 -2.2(10) . . . . ?
C26 C1 C17 C18 2.4(4) . . . . ?
C2 C1 C17 C18 -172.9(3) . . . . ?
Rh1 C1 C17 C18 131.4(3) . . . . ?
C26 C1 C17 C10 177.5(3) . . . . ?
C2 C1 C17 C10 2.2(4) . . . . ?
Rh1 C1 C17 C10 -53.4(3) . . . . ?
C26 C1 C17 Rh1 -129.0(3) . . . . ?
C2 C1 C17 Rh1 55.6(3) . . . . ?
C9 C10 C17 C18 165.3(5) . . . . ?
C11 C10 C17 C18 2.0(9) . . . . ?
Rh1 C10 C17 C18 -130.0(6) . . . . ?
C9 C10 C17 C1 -6.9(5) . . . . ?
C11 C10 C17 C1 -170.2(4) . . . . ?
Rh1 C10 C17 C1 57.8(3) . . . . ?
C9 C10 C17 Rh1 -64.7(3) . . . . ?
C11 C10 C17 Rh1 132.0(5) . . . . ?
C1 C17 C18 C25 -0.7(4) . . . . ?
C10 C17 C18 C25 -172.9(5) . . . . ?
Rh1 C17 C18 C25 80.6(4) . . . . ?
C1 C17 C18 C19 -178.9(4) . . . . ?
C10 C17 C18 C19 9.0(9) . . . . ?
Rh1 C17 C18 C19 -97.6(5) . . . . ?
C17 C18 C19 C24 -147.0(4) . . . . ?
C25 C18 C19 C24 35.1(6) . . . . ?
C17 C18 C19 C20 33.9(7) . . . . ?
C25 C18 C19 C20 -143.9(4) . . . . ?
C24 C19 C20 C21 2.8(6) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
C19 C20 C21 C22 -1.9(7) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C22 C23 C24 C19 -0.5(8) . . . . ?
C20 C19 C24 C23 -1.6(7) . . . . ?
C18 C19 C24 C23 179.3(4) . . . . ?
C17 C18 C25 C26 -1.3(5) . . . . ?
C19 C18 C25 C26 176.9(4) . . . . ?
C18 C25 C26 C1 2.8(5) . . . . ?
C18 C25 C26 C27 -169.5(4) . . . . ?
C17 C1 C26 C25 -3.1(4) . . . . ?
C2 C1 C26 C25 169.1(5) . . . . ?
Rh1 C1 C26 C25 -87.4(4) . . . . ?
C17 C1 C26 C27 168.8(4) . . . . ?
C2 C1 C26 C27 -18.9(9) . . . . ?
Rh1 C1 C26 C27 84.5(5) . . . . ?
C25 C26 C27 C32 148.5(4) . . . . ?
C1 C26 C27 C32 -22.0(6) . . . . ?
C25 C26 C27 C28 -29.3(6) . . . . ?
C1 C26 C27 C28 160.1(4) . . . . ?
C32 C27 C28 C29 0.9(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C27 0.4(7) . . . . ?
C28 C27 C32 C31 -1.2(6) . . . . ?
C26 C27 C32 C31 -179.1(4) . . . . ?
C61 P2 C41 C42 -174.9(3) . . . . ?
C55 P2 C41 C42 75.8(3) . . . . ?
Rh2 P2 C41 C42 -40.0(3) . . . . ?
P2 C41 C42 P1 47.8(3) . . . . ?
C43 P1 C42 C41 79.8(3) . . . . ?
C49 P1 C42 C41 -169.9(3) . . . . ?
Rh2 P1 C42 C41 -36.9(3) . . . . ?
C49 P1 C43 C48 90.9(3) . . . . ?
C42 P1 C43 C48 -161.5(3) . . . . ?
Rh2 P1 C43 C48 -44.2(3) . . . . ?
C49 P1 C43 C44 -90.9(4) . . . . ?
C42 P1 C43 C44 16.7(4) . . . . ?
Rh2 P1 C43 C44 134.0(3) . . . . ?
C48 C43 C44 C45 0.2(6) . . . . ?
P1 C43 C44 C45 -178.0(4) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C47 0.8(7) . . . . ?
C45 C46 C47 C48 -0.6(7) . . . . ?
C46 C47 C48 C43 0.3(7) . . . . ?
C44 C43 C48 C47 0.0(6) . . . . ?
P1 C43 C48 C47 178.2(3) . . . . ?
C43 P1 C49 C50 179.6(3) . . . . ?
C42 P1 C49 C50 70.6(4) . . . . ?
Rh2 P1 C49 C50 -53.7(4) . . . . ?
C43 P1 C49 C54 -0.4(4) . . . . ?
C42 P1 C49 C54 -109.3(4) . . . . ?
Rh2 P1 C49 C54 126.4(3) . . . . ?
C54 C49 C50 C51 -0.8(7) . . . . ?
P1 C49 C50 C51 179.3(4) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C52 C53 C54 -0.8(8) . . . . ?
C52 C53 C54 C49 0.2(7) . . . . ?
C50 C49 C54 C53 0.6(7) . . . . ?
P1 C49 C54 C53 -179.5(4) . . . . ?
C61 P2 C55 C60 78.3(4) . . . . ?
C41 P2 C55 C60 -174.4(4) . . . . ?
Rh2 P2 C55 C60 -57.8(4) . . . . ?
C61 P2 C55 C56 -103.3(4) . . . . ?
C41 P2 C55 C56 4.0(4) . . . . ?
Rh2 P2 C55 C56 120.6(3) . . . . ?
C60 C55 C56 C57 -0.7(7) . . . . ?
P2 C55 C56 C57 -179.2(4) . . . . ?
C55 C56 C57 C58 -0.1(7) . . . . ?
C56 C57 C58 C59 0.1(8) . . . . ?
C57 C58 C59 C60 0.7(9) . . . . ?
C58 C59 C60 C55 -1.6(8) . . . . ?
C56 C55 C60 C59 1.6(7) . . . . ?
P2 C55 C60 C59 -179.9(4) . . . . ?
C55 P2 C61 C66 175.6(3) . . . . ?
C41 P2 C61 C66 67.5(4) . . . . ?
Rh2 P2 C61 C66 -57.9(4) . . . . ?
C55 P2 C61 C62 -3.0(4) . . . . ?
C41 P2 C61 C62 -111.1(4) . . . . ?
Rh2 P2 C61 C62 123.5(4) . . . . ?
C66 C61 C62 C63 1.0(7) . . . . ?
P2 C61 C62 C63 179.5(4) . . . . ?
C61 C62 C63 C64 0.2(9) . . . . ?
C62 C63 C64 C65 -1.6(9) . . . . ?
C63 C64 C65 C66 1.8(9) . . . . ?
C64 C65 C66 C61 -0.6(8) . . . . ?
C62 C61 C66 C65 -0.8(7) . . . . ?
P2 C61 C66 C65 -179.4(4) . . . . ?
C87 P4 C67 C68 -175.9(3) . . . . ?
C81 P4 C67 C68 77.2(4) . . . . ?
Rh2 P4 C67 C68 -37.3(4) . . . . ?
P4 C67 C68 P3 50.7(4) . . . . ?
C75 P3 C68 C67 69.8(4) . . . . ?
C69 P3 C68 C67 176.7(3) . . . . ?
Rh2 P3 C68 C67 -44.3(4) . . . . ?
C75 P3 C69 C70 149.0(4) . . . . ?
C68 P3 C69 C70 42.7(4) . . . . ?
Rh2 P3 C69 C70 -84.3(4) . . . . ?
C75 P3 C69 C74 -30.6(4) . . . . ?
C68 P3 C69 C74 -137.0(4) . . . . ?
Rh2 P3 C69 C74 96.1(4) . . . . ?
C74 C69 C70 C71 1.7(7) . . . . ?
P3 C69 C70 C71 -178.0(4) . . . . ?
C69 C70 C71 C72 -1.1(7) . . . . ?
C70 C71 C72 C73 -0.5(8) . . . . ?
C71 C72 C73 C74 1.5(9) . . . . ?
C72 C73 C74 C69 -0.9(8) . . . . ?
C70 C69 C74 C73 -0.7(7) . . . . ?
P3 C69 C74 C73 179.0(4) . . . . ?
C69 P3 C75 C80 122.5(4) . . . . ?
C68 P3 C75 C80 -131.3(4) . . . . ?
Rh2 P3 C75 C80 -16.5(4) . . . . ?
C69 P3 C75 C76 -60.6(4) . . . . ?
C68 P3 C75 C76 45.6(4) . . . . ?
Rh2 P3 C75 C76 160.4(3) . . . . ?
C80 C75 C76 C77 2.0(7) . . . . ?
P3 C75 C76 C77 -174.8(4) . . . . ?
C75 C76 C77 C78 -0.9(8) . . . . ?
C76 C77 C78 C79 -0.9(10) . . . . ?
C77 C78 C79 C80 1.4(10) . . . . ?
C76 C75 C80 C79 -1.5(7) . . . . ?
P3 C75 C80 C79 175.5(4) . . . . ?
C78 C79 C80 C75 -0.2(9) . . . . ?
C87 P4 C81 C82 133.0(4) . . . . ?
C67 P4 C81 C82 -120.9(4) . . . . ?
Rh2 P4 C81 C82 -4.8(4) . . . . ?
C87 P4 C81 C86 -49.4(5) . . . . ?
C67 P4 C81 C86 56.6(5) . . . . ?
Rh2 P4 C81 C86 172.7(4) . . . . ?
C86 C81 C82 C83 0.8(8) . . . . ?
P4 C81 C82 C83 178.4(4) . . . . ?
C81 C82 C83 C84 1.9(9) . . . . ?
C82 C83 C84 C85 -3.2(11) . . . . ?
C83 C84 C85 C86 1.7(12) . . . . ?
C84 C85 C86 C81 1.0(11) . . . . ?
C82 C81 C86 C85 -2.3(9) . . . . ?
P4 C81 C86 C85 -179.8(5) . . . . ?
C81 P4 C87 C88 -30.1(4) . . . . ?
C67 P4 C87 C88 -136.0(4) . . . . ?
Rh2 P4 C87 C88 95.9(4) . . . . ?
C81 P4 C87 C92 151.9(4) . . . . ?
C67 P4 C87 C92 45.9(4) . . . . ?
Rh2 P4 C87 C92 -82.2(4) . . . . ?
C92 C87 C88 C89 -3.2(7) . . . . ?
P4 C87 C88 C89 178.8(4) . . . . ?
C87 C88 C89 C90 1.3(8) . . . . ?
C88 C89 C90 C91 1.2(8) . . . . ?
C89 C90 C91 C92 -1.8(8) . . . . ?
C90 C91 C92 C87 -0.1(8) . . . . ?
C88 C87 C92 C91 2.5(7) . . . . ?
P4 C87 C92 C91 -179.4(4) . . . . ?
C104 O3 C101 C102 13.2(8) . . . . ?
O3 C101 C102 C103 -30.5(8) . . . . ?
C101 C102 C103 C104 35.5(7) . . . . ?
C101 O3 C104 C103 10.2(7) . . . . ?
C102 C103 C104 O3 -28.8(7) . . . . ?
C108 O4 C105 C106 -21.5(12) . . . . ?
O4 C105 C106 C107 2.1(14) . . . . ?
C105 C106 C107 C108 17.6(13) . . . . ?
C105 O4 C108 C107 33.7(11) . . . . ?
C106 C107 C108 O4 -31.4(12) . . . . ?
C112 O5 C109 C110 42.5(13) . . . . ?
C112 O5A C109 C110 -39.5(15) . . . . ?
O5 C109 C110 C111 -23.4(14) . . . . ?
O5A C109 C110 C111 24.7(14) . . . . ?
C109 C110 C111 C112 -3.9(12) . . . . ?
C109 O5A C112 C111 36.9(14) . . . . ?
C109 O5 C112 C111 -43.6(11) . . . . ?
C110 C111 C112 O5A -21.5(13) . . . . ?
C110 C111 C112 O5 28.9(10) . . . . ?
C116 O6 C113 C114 10(2) . . . . ?
C116 O6 C113 C115 -0.9(16) . . . . ?
O6 C113 C114 C115 -16(2) . . . . ?
C113 C114 C115 C116 17(3) . . . . ?
C114 C115 C116 O6 -14(4) . . . . ?
C113 C115 C116 O6 -0.9(17) . . . . ?
C113 O6 C116 C115 1(2) . . . . ?
C120 O7 C117 C118 -25(3) . . . . ?
O7 C117 C118 C119 20(3) . . . . ?
C117 C118 C119 C120 -7(3) . . . . ?
C118 C119 C120 O7 -8(2) . . . . ?
C117 O7 C120 C119 22(3) . . . . ?

_refine_diff_density_max         1.496
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_s23uh3
_database_code_depnum_ccdc_archive 'CCDC 2309153'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         '2(C70 H52 O8 P2 Rh2), 3(C4 H8 O)'
_chemical_formula_sum            'C152 H128 O19 P4 Rh4'
_chemical_formula_weight         2794.06

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'
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      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                   14.00549(11)
_cell_length_b                   19.39104(14)
_cell_length_c                   23.86254(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.3340(8)
_cell_angle_gamma                90
_cell_volume                     6219.04(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33172
_cell_measurement_theta_min      4.2610
_cell_measurement_theta_max      72.8010

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.282
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_T_min  0.87710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.855
_oxdiff_exptl_absorpt_empirical_full_max 1.590
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            61512
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.861
_diffrn_reflns_theta_max         73.007
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12365
_reflns_number_gt                11205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 The asymmetric unit contains one Rh-complex and 1.5 molecules of THF.
 Two of the Phenyl groups are disordered over two sites in the ratio 56:44
 and 1:1 and have been refined with geometric constraints. 
 One THF molecule is disordered over two sites in the rato 85:15 
 and two atoms were refined with ADP restraints.
 The other disordered THF molecule is lying on an inversion centre and was
 refined with 40% and 10% occupancy and SIMU restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+4.1254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12365
_refine_ls_number_parameters     961
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.048
_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
Rh1 Rh 0.18548(2) 0.42432(2) 0.33179(2) 0.02099(5) Uani 1 1 d . . . . .
Rh2 Rh 0.34439(2) 0.49492(2) 0.29414(2) 0.01760(5) Uani 1 1 d . . . . .
O1 O 0.09394(16) 0.35191(12) 0.21891(9) 0.0384(5) Uani 1 1 d . . . . .
O2 O 0.2429(2) 0.63110(12) 0.26577(13) 0.0588(8) Uani 1 1 d . . . . .
O3 O -0.01538(15) 0.45750(10) 0.36675(9) 0.0321(4) Uani 1 1 d . . . . .
O4 O 0.05504(13) 0.56199(10) 0.33834(8) 0.0288(4) Uani 1 1 d . . . . .
O5 O -0.04281(14) 0.47712(11) 0.26409(9) 0.0338(4) Uani 1 1 d . . . . .
O6 O 0.27185(15) 0.40407(10) 0.17836(8) 0.0285(4) Uani 1 1 d . . . . .
O7 O 0.41200(16) 0.48094(16) 0.17315(9) 0.0508(7) Uani 1 1 d . . . . .
O8 O 0.24499(16) 0.52790(10) 0.15535(9) 0.0353(5) Uani 1 1 d . . . . .
P1 P 0.04841(4) 0.48142(3) 0.32330(3) 0.02316(13) Uani 1 1 d . . . . .
P2 P 0.31993(4) 0.47750(3) 0.20070(3) 0.02157(12) Uani 1 1 d . . . . .
C1 C 0.25122(19) 0.37832(15) 0.41846(11) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.209167 0.356277 0.438030 0.032 Uiso 1 1 calc R U . . .
C2 C 0.29690(17) 0.34463(13) 0.37978(11) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.2911(2) 0.26922(14) 0.37052(11) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.2005(3) 0.23444(19) 0.36213(13) 0.0442(8) Uani 1 1 d . . . . .
H4 H 0.140950 0.259647 0.358739 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1981(4) 0.1630(2) 0.35880(15) 0.0640(14) Uani 1 1 d . . . . .
H5 H 0.136525 0.139589 0.353296 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2832(4) 0.12529(19) 0.36330(17) 0.0658(14) Uani 1 1 d . . . . .
H6 H 0.280372 0.076391 0.361027 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3730(4) 0.15911(17) 0.37117(15) 0.0531(10) Uani 1 1 d . . . . .
H7 H 0.431966 0.133546 0.373809 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3766(2) 0.23051(15) 0.37519(12) 0.0353(6) Uani 1 1 d . . . . .
H8 H 0.438681 0.253389 0.381239 0.042 Uiso 1 1 calc R U . . .
C9 C 0.36226(17) 0.39554(12) 0.36498(10) 0.0199(5) Uani 1 1 d . . . . .
C10 C 0.43896(17) 0.40401(12) 0.33542(10) 0.0202(5) Uani 1 1 d . . . . .
C11 C 0.47712(19) 0.34995(13) 0.30358(12) 0.0243(5) Uani 1 1 d . . . . .
C12 C 0.41329(19) 0.30538(13) 0.26491(11) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.343461 0.309694 0.258449 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4501(2) 0.25485(15) 0.23571(13) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.405477 0.224647 0.209614 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5508(3) 0.24806(19) 0.2442(2) 0.0553(10) Uani 1 1 d . . . . .
H14 H 0.575977 0.213815 0.223671 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6150(3) 0.2915(2) 0.2829(3) 0.0768(17) Uani 1 1 d . . . . .
H15 H 0.684740 0.286774 0.289140 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5788(2) 0.34186(19) 0.3126(2) 0.0535(10) Uani 1 1 d . . . . .
H16 H 0.623870 0.371119 0.339398 0.064 Uiso 1 1 calc R U . . .
C17 C 0.48850(17) 0.46827(12) 0.35617(10) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.548532 0.483718 0.349224 0.025 Uiso 1 1 calc R U . . .
C18 C 0.43348(17) 0.50518(13) 0.38880(10) 0.0209(5) Uani 1 1 d . . . . .
C19 C 0.46588(18) 0.57208(13) 0.41794(11) 0.0241(5) Uani 1 1 d . . . . .
C20 C 0.5077(2) 0.62258(15) 0.39046(12) 0.0327(6) Uani 1 1 d . . . . .
H20 H 0.513328 0.614478 0.352248 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5413(3) 0.68458(16) 0.41832(14) 0.0413(7) Uani 1 1 d . . . . .
H21 H 0.570064 0.718411 0.399279 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5327(2) 0.69704(16) 0.47403(14) 0.0396(7) Uani 1 1 d . . . . .
H22 H 0.554834 0.739544 0.493055 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4918(2) 0.64735(15) 0.50147(12) 0.0330(6) Uani 1 1 d . . . . .
H23 H 0.485341 0.656037 0.539416 0.040 Uiso 1 1 calc R U . . .
C24 C 0.45990(19) 0.58462(14) 0.47443(11) 0.0267(5) Uani 1 1 d . . . . .
H24 H 0.433964 0.550235 0.494455 0.032 Uiso 1 1 calc R U . . .
C25 C 0.35503(17) 0.45874(13) 0.39500(10) 0.0206(5) Uani 1 1 d . . . . .
C26 C 0.27716(18) 0.45018(14) 0.42399(10) 0.0250(5) Uani 1 1 d . . . . .
C27 C 0.25267(18) 0.49678(17) 0.46675(11) 0.0299(6) Uani 1 1 d . . . . .
C28 C 0.2303(2) 0.56594(18) 0.45516(13) 0.0366(7) Uani 1 1 d . . . . .
H28 H 0.225826 0.583832 0.417450 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2142(2) 0.6095(2) 0.49799(15) 0.0495(9) Uani 1 1 d . . . . .
H29 H 0.199500 0.656846 0.489521 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2197(2) 0.5837(3) 0.55304(15) 0.0555(11) Uani 1 1 d . . . . .
H30 H 0.209182 0.613347 0.582453 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2407(3) 0.5147(3) 0.56480(14) 0.0579(12) Uani 1 1 d . . . . .
H31 H 0.243811 0.496807 0.602321 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2574(2) 0.4712(2) 0.52199(13) 0.0422(8) Uani 1 1 d . . . . .
H32 H 0.271984 0.423880 0.530553 0.051 Uiso 1 1 calc R U . . .
C33 C 0.12919(18) 0.38163(15) 0.26087(12) 0.0279(5) Uani 1 1 d . . . . .
C34 C 0.2809(2) 0.57887(15) 0.27660(13) 0.0331(6) Uani 1 1 d . . . . .
C35 C -0.0300(2) 0.38797(15) 0.37750(14) 0.0323(6) Uani 1 1 d . . . . .
C36 C 0.0012(2) 0.36661(17) 0.43514(16) 0.0395(7) Uani 1 1 d . . . . .
H36 H 0.035403 0.397413 0.465027 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0184(3) 0.29919(18) 0.4484(2) 0.0518(9) Uani 1 1 d . . . . .
H37 H 0.001719 0.283902 0.487841 0.062 Uiso 1 1 calc R U . . .
C38 C -0.0665(3) 0.25466(18) 0.4050(2) 0.0562(10) Uani 1 1 d . . . . .
H38 H -0.079453 0.208682 0.414568 0.067 Uiso 1 1 calc R U . . .
C39 C -0.0961(3) 0.27610(19) 0.3480(2) 0.0543(10) Uani 1 1 d . . . . .
H39 H -0.128600 0.244589 0.318213 0.065 Uiso 1 1 calc R U . . .
C40 C -0.0790(2) 0.34386(17) 0.33308(16) 0.0417(7) Uani 1 1 d . . . . .
H40 H -0.100333 0.359139 0.293695 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0252(2) 0.60321(14) 0.34307(13) 0.0295(6) Uani 1 1 d . . . . .
C42 C -0.0477(2) 0.60708(16) 0.39535(14) 0.0371(6) Uani 1 1 d . . . . .
H42 H -0.013460 0.579223 0.427473 0.045 Uiso 1 1 calc R U . . .
C43 C -0.1215(3) 0.65254(18) 0.40041(17) 0.0451(8) Uani 1 1 d . . . . .
H43 H -0.138061 0.655884 0.436293 0.054 Uiso 1 1 calc R U . . .
C44 C -0.1710(3) 0.69282(17) 0.35363(18) 0.0494(9) Uani 1 1 d . . . . .
H44 H -0.220478 0.724450 0.357553 0.059 Uiso 1 1 calc R U . . .
C45 C -0.1487(3) 0.68725(17) 0.30160(17) 0.0502(9) Uani 1 1 d . . . . .
H45 H -0.183666 0.714442 0.269213 0.060 Uiso 1 1 calc R U . . .
C46 C -0.0754(3) 0.64216(16) 0.29587(15) 0.0409(7) Uani 1 1 d . . . . .
H46 H -0.059870 0.638203 0.259716 0.049 Uiso 1 1 calc R U . . .
C47 C -0.0460(7) 0.4858(6) 0.2105(2) 0.031(2) Uani 0.49(3) 1 d G . P A 1
C48 C -0.1258(8) 0.4565(4) 0.1690(4) 0.035(2) Uani 0.49(3) 1 d G . P A 1
H48 H -0.170789 0.427114 0.180979 0.042 Uiso 0.49(3) 1 calc R U P A 1
C49 C -0.1399(10) 0.4700(4) 0.1101(3) 0.046(3) Uani 0.49(3) 1 d G . P A 1
H49 H -0.194523 0.449967 0.081707 0.056 Uiso 0.49(3) 1 calc R U P A 1
C50 C -0.0742(11) 0.5130(4) 0.0926(3) 0.043(4) Uani 0.49(3) 1 d G . P A 1
H50 H -0.083832 0.522267 0.052257 0.052 Uiso 0.49(3) 1 calc R U P A 1
C51 C 0.0057(8) 0.5424(5) 0.1340(3) 0.037(2) Uani 0.49(3) 1 d G . P A 1
H51 H 0.050594 0.571715 0.122079 0.045 Uiso 0.49(3) 1 calc R U P A 1
C52 C 0.0198(6) 0.5288(6) 0.1930(3) 0.030(2) Uani 0.49(3) 1 d G . P A 1
H52 H 0.074330 0.548862 0.221352 0.036 Uiso 0.49(3) 1 calc R U P A 1
C47A C -0.0355(8) 0.5000(7) 0.2069(2) 0.033(2) Uani 0.51(3) 1 d G . P A 2
C48A C -0.0974(11) 0.4672(8) 0.1584(4) 0.061(4) Uani 0.51(3) 1 d G . P A 2
H48A H -0.143148 0.433143 0.163296 0.073 Uiso 0.51(3) 1 calc R U P A 2
C49A C -0.0926(17) 0.4843(10) 0.1027(3) 0.091(7) Uani 0.51(3) 1 d G . P A 2
H49A H -0.134910 0.461925 0.069537 0.109 Uiso 0.51(3) 1 calc R U P A 2
C50A C -0.0257(17) 0.5342(12) 0.0955(4) 0.100(8) Uani 0.51(3) 1 d G . P A 2
H50A H -0.022347 0.545889 0.057438 0.120 Uiso 0.51(3) 1 calc R U P A 2
C51A C 0.0363(12) 0.5670(11) 0.1440(7) 0.072(5) Uani 0.51(3) 1 d G . P A 2
H51A H 0.081978 0.601072 0.139098 0.086 Uiso 0.51(3) 1 calc R U P A 2
C52A C 0.0314(8) 0.5499(9) 0.1997(5) 0.045(3) Uani 0.51(3) 1 d G . P A 2
H52A H 0.073742 0.572292 0.232857 0.054 Uiso 0.51(3) 1 calc R U P A 2
C53 C 0.2372(2) 0.38313(14) 0.11963(11) 0.0296(6) Uani 1 1 d . . . . .
C54 C 0.3024(2) 0.35750(18) 0.09141(14) 0.0420(7) Uani 1 1 d . . . . .
H54 H 0.371849 0.355919 0.110238 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2638(3) 0.3337(2) 0.03407(15) 0.0493(8) Uani 1 1 d . . . . .
H55 H 0.307642 0.316428 0.013395 0.059 Uiso 1 1 calc R U . . .
C56 C 0.1634(3) 0.33508(19) 0.00748(14) 0.0461(8) Uani 1 1 d . . . . .
H56 H 0.137812 0.318889 -0.031448 0.055 Uiso 1 1 calc R U . . .
C57 C 0.0996(3) 0.36004(19) 0.03741(13) 0.0427(7) Uani 1 1 d . . . . .
H57 H 0.029951 0.360298 0.019077 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1358(2) 0.38473(16) 0.09387(13) 0.0338(6) Uani 1 1 d . . . . .
H58 H 0.091930 0.402328 0.114378 0.041 Uiso 1 1 calc R U . . .
C59 C 0.5118(2) 0.49109(16) 0.20413(12) 0.0311(6) Uani 1 1 d . . . . .
C60 C 0.5423(2) 0.55129(16) 0.23229(15) 0.0385(7) Uani 1 1 d . . . . .
H60 H 0.495886 0.587023 0.232295 0.046 Uiso 1 1 calc R U . . .
C61 C 0.6428(2) 0.5599(2) 0.26123(16) 0.0468(8) Uani 1 1 d . . . . .
H61 H 0.664761 0.601805 0.281375 0.056 Uiso 1 1 calc R U . . .
C62 C 0.7096(2) 0.5098(2) 0.26116(17) 0.0502(9) Uani 1 1 d . . . . .
H62 H 0.778021 0.516436 0.280859 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6783(3) 0.4505(2) 0.2330(3) 0.092(2) Uani 1 1 d . . . . .
H63 H 0.724961 0.414968 0.232804 0.110 Uiso 1 1 calc R U . . .
C64 C 0.5785(3) 0.4405(2) 0.2040(3) 0.086(2) Uani 1 1 d . . . . .
H64 H 0.556924 0.398349 0.184230 0.103 Uiso 1 1 calc R U . . .
C65 C 0.2846(5) 0.5640(3) 0.1116(2) 0.0351(19) Uani 0.437(5) 1 d G . P B 1
C66 C 0.3103(6) 0.6328(3) 0.1233(3) 0.050(3) Uani 0.437(5) 1 d G . P B 1
H66 H 0.307993 0.652881 0.159182 0.060 Uiso 0.437(5) 1 calc R U P B 1
C67 C 0.3394(7) 0.6724(3) 0.0823(3) 0.066(4) Uani 0.437(5) 1 d G . P B 1
H67 H 0.357003 0.719410 0.090257 0.079 Uiso 0.437(5) 1 calc R U P B 1
C68 C 0.3428(6) 0.6431(4) 0.0297(3) 0.086(5) Uani 0.437(5) 1 d G . P B 1
H68 H 0.362677 0.670068 0.001762 0.104 Uiso 0.437(5) 1 calc R U P B 1
C69 C 0.3170(7) 0.5742(4) 0.0181(2) 0.093(5) Uani 0.437(5) 1 d G . P B 1
H69 H 0.319340 0.554195 -0.017809 0.112 Uiso 0.437(5) 1 calc R U P B 1
C70 C 0.2879(6) 0.5347(3) 0.0591(2) 0.069(3) Uani 0.437(5) 1 d G . P B 1
H70 H 0.270330 0.487664 0.051115 0.083 Uiso 0.437(5) 1 calc R U P B 1
C65A C 0.2535(3) 0.58081(19) 0.12131(15) 0.0302(13) Uani 0.563(5) 1 d G . P B 2
C66A C 0.3156(4) 0.6365(2) 0.14261(15) 0.0349(16) Uani 0.563(5) 1 d G . P B 2
H66A H 0.351413 0.638552 0.182809 0.042 Uiso 0.563(5) 1 calc R U P B 2
C67A C 0.3254(4) 0.6892(2) 0.1051(2) 0.051(2) Uani 0.563(5) 1 d G . P B 2
H67A H 0.367799 0.727238 0.119658 0.061 Uiso 0.563(5) 1 calc R U P B 2
C68A C 0.2730(4) 0.6862(2) 0.0463(2) 0.065(2) Uani 0.563(5) 1 d G . P B 2
H68A H 0.279647 0.722182 0.020644 0.078 Uiso 0.563(5) 1 calc R U P B 2
C69A C 0.2109(4) 0.6305(2) 0.02498(14) 0.064(2) Uani 0.563(5) 1 d G . P B 2
H69A H 0.175109 0.628438 -0.015219 0.076 Uiso 0.563(5) 1 calc R U P B 2
C70A C 0.2012(3) 0.5778(2) 0.06249(16) 0.0462(15) Uani 0.563(5) 1 d G . P B 2
H70A H 0.158722 0.539750 0.047932 0.055 Uiso 0.563(5) 1 calc R U P B 2
C71A C 0.2917(4) 0.7915(3) 0.3569(4) 0.108(3) Uani 1 1 d . . . . .
H71A H 0.351609 0.774940 0.346753 0.130 Uiso 0.846(6) 1 calc R U P C 1
H71B H 0.307332 0.836935 0.376272 0.130 Uiso 0.846(6) 1 calc R U P C 1
H71C H 0.361856 0.805080 0.374628 0.130 Uiso 0.154(6) 1 calc R U P C 2
H71D H 0.278596 0.778234 0.315332 0.130 Uiso 0.154(6) 1 calc R U P C 2
O9 O 0.2090(3) 0.7989(2) 0.3035(2) 0.0874(17) Uani 0.846(6) 1 d . . P C 1
C72 C 0.2670(6) 0.7466(6) 0.3934(4) 0.092(2) Uani 0.846(6) 1 d . . P C 1
H72A H 0.296414 0.760031 0.434667 0.111 Uiso 0.846(6) 1 calc R U P C 1
H72B H 0.288724 0.699219 0.387422 0.111 Uiso 0.846(6) 1 calc R U P C 1
C73 C 0.1508(6) 0.7523(5) 0.3754(3) 0.085(2) Uani 0.846(6) 1 d . . P C 1
H73A H 0.120050 0.709528 0.384905 0.102 Uiso 0.846(6) 1 calc R U P C 1
H73B H 0.128748 0.791893 0.394775 0.102 Uiso 0.846(6) 1 calc R U P C 1
C74 C 0.1273(4) 0.7625(3) 0.3135(3) 0.0664(16) Uani 0.846(6) 1 d . . P C 1
H74A H 0.118323 0.717582 0.292919 0.080 Uiso 0.846(6) 1 calc R U P C 1
H74B H 0.065285 0.789573 0.299328 0.080 Uiso 0.846(6) 1 calc R U P C 1
O9A O 0.217(2) 0.8372(14) 0.3699(13) 0.092(9) Uani 0.154(6) 1 d . U P C 2
C72A C 0.239(4) 0.734(4) 0.401(3) 0.092(2) Uani 0.154(6) 1 d . U P C 2
H72C H 0.241461 0.686534 0.386269 0.111 Uiso 0.154(6) 1 calc R U P C 2
H72D H 0.283429 0.735265 0.441464 0.111 Uiso 0.154(6) 1 calc R U P C 2
C73A C 0.156(4) 0.745(3) 0.4030(19) 0.085(2) Uani 0.154(6) 1 d . U P C 2
H73C H 0.156092 0.751836 0.444041 0.102 Uiso 0.154(6) 1 calc R U P C 2
H73D H 0.113625 0.704666 0.387221 0.102 Uiso 0.154(6) 1 calc R U P C 2
C74A C 0.121(5) 0.801(4) 0.371(3) 0.15(2) Uani 0.154(6) 1 d . U P C 2
H74C H 0.081588 0.830465 0.390630 0.177 Uiso 0.154(6) 1 calc R U P C 2
H74D H 0.080034 0.789294 0.331534 0.177 Uiso 0.154(6) 1 calc R U P C 2
O10 O 0.4219(12) 0.5862(6) -0.0607(5) 0.116(4) Uani 0.4 1 d D U P D -1
C75 C 0.4202(13) 0.5147(7) -0.0710(6) 0.081(3) Uani 0.4 1 d D U P D -1
H75A H 0.481924 0.500073 -0.080087 0.097 Uiso 0.4 1 calc R U P D -1
H75B H 0.362557 0.502329 -0.104238 0.097 Uiso 0.4 1 calc R U P D -1
C76 C 0.4125(11) 0.4818(7) -0.0177(5) 0.074(3) Uani 0.4 1 d D U P D -1
H76A H 0.448867 0.437381 -0.011245 0.089 Uiso 0.4 1 calc R U P D -1
H76B H 0.342123 0.473362 -0.019288 0.089 Uiso 0.4 1 calc R U P D -1
C77 C 0.4597(12) 0.5330(7) 0.0297(5) 0.070(3) Uani 0.4 1 d D U P D -1
H77A H 0.414867 0.543869 0.054051 0.084 Uiso 0.4 1 calc R U P D -1
H77B H 0.523716 0.515537 0.055126 0.084 Uiso 0.4 1 calc R U P D -1
C78 C 0.4749(14) 0.5940(7) -0.0042(6) 0.089(4) Uani 0.4 1 d D U P D -1
H78A H 0.453063 0.636236 0.011955 0.107 Uiso 0.4 1 calc R U P D -1
H78B H 0.546421 0.598890 -0.001521 0.107 Uiso 0.4 1 calc R U P D -1
O10A O 0.486(3) 0.567(2) -0.0396(19) 0.091(7) Uani 0.1 1 d D U P E -2
C75A C 0.388(3) 0.555(2) -0.034(2) 0.080(7) Uani 0.1 1 d D U P E -2
H75C H 0.357975 0.599593 -0.026801 0.096 Uiso 0.1 1 calc R U P E -2
H75D H 0.344403 0.535159 -0.070770 0.096 Uiso 0.1 1 calc R U P E -2
C76A C 0.397(4) 0.509(3) 0.014(2) 0.083(8) Uani 0.1 1 d D U P E -2
H76C H 0.335194 0.482604 0.009807 0.099 Uiso 0.1 1 calc R U P E -2
H76D H 0.415325 0.533721 0.051519 0.099 Uiso 0.1 1 calc R U P E -2
C77A C 0.480(4) 0.462(2) 0.009(2) 0.085(9) Uani 0.1 1 d D U P E -2
H77C H 0.524626 0.449511 0.047480 0.101 Uiso 0.1 1 calc R U P E -2
H77D H 0.454475 0.419696 -0.013416 0.101 Uiso 0.1 1 calc R U P E -2
C78A C 0.533(4) 0.507(3) -0.024(3) 0.090(8) Uani 0.1 1 d D U P E -2
H78C H 0.601239 0.515603 0.000570 0.108 Uiso 0.1 1 calc R U P E -2
H78D H 0.537320 0.481947 -0.059528 0.108 Uiso 0.1 1 calc R U P E -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C33 1.850(3) . ?
Rh1 P1 2.1756(7) . ?
Rh1 C1 2.202(2) . ?
Rh1 C2 2.265(2) . ?
Rh1 C26 2.270(2) . ?
Rh1 C9 2.443(2) . ?
Rh1 C25 2.519(2) . ?
Rh1 Rh2 2.9598(2) . ?
Rh2 C34 1.846(3) . ?
Rh2 P2 2.1847(6) . ?
Rh2 C17 2.203(2) . ?
Rh2 C10 2.258(2) . ?
Rh2 C18 2.261(2) . ?
Rh2 C25 2.471(2) . ?
Rh2 C9 2.529(2) . ?
O1 C33 1.140(4) . ?
O2 C34 1.140(4) . ?
O3 C35 1.398(3) . ?
O3 P1 1.615(2) . ?
O4 C41 1.410(3) . ?
O4 P1 1.600(2) . ?
O5 C47 1.278(7) . ?
O5 C47A 1.466(9) . ?
O5 P1 1.6187(18) . ?
O6 C53 1.408(3) . ?
O6 P2 1.6010(19) . ?
O7 C59 1.400(3) . ?
O7 P2 1.605(2) . ?
O8 C65A 1.335(4) . ?
O8 C65 1.487(5) . ?
O8 P2 1.6091(19) . ?
C1 C2 1.421(4) . ?
C1 C26 1.437(4) . ?
C1 H1 0.9500 . ?
C2 C9 1.456(3) . ?
C2 C3 1.478(4) . ?
C3 C8 1.392(5) . ?
C3 C4 1.400(4) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C25 1.437(3) . ?
C9 C10 1.451(3) . ?
C10 C17 1.444(3) . ?
C10 C11 1.480(3) . ?
C11 C16 1.388(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.432(4) . ?
C17 H17 0.9500 . ?
C18 C25 1.460(3) . ?
C18 C19 1.482(3) . ?
C19 C24 1.395(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.456(4) . ?
C26 C27 1.474(4) . ?
C27 C28 1.387(5) . ?
C27 C32 1.392(4) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 C40 1.384(4) . ?
C35 C36 1.384(5) . ?
C36 C37 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.372(5) . ?
C41 C46 1.374(4) . ?
C42 C43 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C47A C48A 1.3900 . ?
C47A C52A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53 C54 1.371(5) . ?
C53 C58 1.380(4) . ?
C54 C55 1.401(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.354(5) . ?
C59 C60 1.355(4) . ?
C60 C61 1.393(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.348(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.343(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C65A C66A 1.3900 . ?
C65A C70A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A H70A 0.9500 . ?
C71A C72 1.345(10) . ?
C71A O9A 1.46(3) . ?
C71A O9 1.466(8) . ?
C71A C72A 1.82(5) . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
O9 C74 1.420(6) . ?
C72 C73 1.566(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.433(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O9A C74A 1.53(7) . ?
C72A C73A 1.19(7) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.35(8) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O10 C78 1.351(17) . ?
O10 C75 1.405(17) . ?
C75 C76 1.453(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.511(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.483(18) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O10A C78A 1.33(3) . ?
O10A C75A 1.44(2) . ?
C75A C76A 1.44(2) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.51(2) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A C78A 1.49(3) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78C 0.9900 . ?
C78A H78D 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
C33 Rh1 P1 90.27(8) . . ?
C33 Rh1 C1 129.50(11) . . ?
P1 Rh1 C1 114.75(8) . . ?
C33 Rh1 C2 102.30(10) . . ?
P1 Rh1 C2 149.18(7) . . ?
C1 Rh1 C2 37.07(10) . . ?
C33 Rh1 C26 164.85(11) . . ?
P1 Rh1 C26 102.81(7) . . ?
C1 Rh1 C26 37.44(10) . . ?
C2 Rh1 C26 62.55(9) . . ?
C33 Rh1 C9 109.07(10) . . ?
P1 Rh1 C9 159.05(6) . . ?
C1 Rh1 C9 59.00(9) . . ?
C2 Rh1 C9 35.78(8) . . ?
C26 Rh1 C9 59.38(9) . . ?
C33 Rh1 C25 138.94(10) . . ?
P1 Rh1 C25 125.41(6) . . ?
C1 Rh1 C25 58.01(8) . . ?
C2 Rh1 C25 58.57(8) . . ?
C26 Rh1 C25 34.91(8) . . ?
C9 Rh1 C25 33.64(8) . . ?
C33 Rh1 Rh2 95.31(8) . . ?
P1 Rh1 Rh2 117.094(19) . . ?
C1 Rh1 Rh2 108.72(7) . . ?
C2 Rh1 Rh2 89.95(6) . . ?
C26 Rh1 Rh2 85.60(7) . . ?
C9 Rh1 Rh2 54.82(6) . . ?
C25 Rh1 Rh2 52.88(6) . . ?
C34 Rh2 P2 88.72(9) . . ?
C34 Rh2 C17 130.64(10) . . ?
P2 Rh2 C17 120.04(7) . . ?
C34 Rh2 C10 166.81(10) . . ?
P2 Rh2 C10 103.23(6) . . ?
C17 Rh2 C10 37.76(8) . . ?
C34 Rh2 C18 104.14(11) . . ?
P2 Rh2 C18 156.51(7) . . ?
C17 Rh2 C18 37.38(9) . . ?
C10 Rh2 C18 62.72(9) . . ?
C34 Rh2 C25 111.37(11) . . ?
P2 Rh2 C25 154.08(6) . . ?
C17 Rh2 C25 59.06(9) . . ?
C10 Rh2 C25 59.08(9) . . ?
C18 Rh2 C25 35.59(8) . . ?
C34 Rh2 C9 140.75(12) . . ?
P2 Rh2 C9 121.47(6) . . ?
C17 Rh2 C9 58.15(8) . . ?
C10 Rh2 C9 34.70(8) . . ?
C18 Rh2 C9 58.41(8) . . ?
C25 Rh2 C9 33.39(8) . . ?
C34 Rh2 Rh1 96.96(10) . . ?
P2 Rh2 Rh1 108.834(17) . . ?
C17 Rh2 Rh1 108.22(6) . . ?
C10 Rh2 Rh1 84.57(6) . . ?
C18 Rh2 Rh1 89.33(6) . . ?
C25 Rh2 Rh1 54.37(5) . . ?
C9 Rh2 Rh1 52.13(5) . . ?
C35 O3 P1 122.06(18) . . ?
C41 O4 P1 125.06(16) . . ?
C47 O5 P1 131.6(5) . . ?
C47A O5 P1 123.5(5) . . ?
C53 O6 P2 125.66(18) . . ?
C59 O7 P2 126.00(18) . . ?
C65A O8 P2 136.3(3) . . ?
C65 O8 P2 117.2(3) . . ?
O4 P1 O3 98.29(11) . . ?
O4 P1 O5 103.17(11) . . ?
O3 P1 O5 95.87(11) . . ?
O4 P1 Rh1 118.82(7) . . ?
O3 P1 Rh1 115.27(8) . . ?
O5 P1 Rh1 120.95(8) . . ?
O6 P2 O7 102.22(13) . . ?
O6 P2 O8 100.51(10) . . ?
O7 P2 O8 98.43(14) . . ?
O6 P2 Rh2 114.08(7) . . ?
O7 P2 Rh2 119.88(8) . . ?
O8 P2 Rh2 118.55(9) . . ?
C2 C1 C26 110.9(2) . . ?
C2 C1 Rh1 73.87(14) . . ?
C26 C1 Rh1 73.83(14) . . ?
C2 C1 H1 124.5 . . ?
C26 C1 H1 124.5 . . ?
Rh1 C1 H1 119.4 . . ?
C1 C2 C9 105.9(2) . . ?
C1 C2 C3 122.4(2) . . ?
C9 C2 C3 130.3(2) . . ?
C1 C2 Rh1 69.06(14) . . ?
C9 C2 Rh1 78.78(14) . . ?
C3 C2 Rh1 126.74(17) . . ?
C8 C3 C4 118.5(3) . . ?
C8 C3 C2 120.8(2) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C25 C9 C10 108.1(2) . . ?
C25 C9 C2 108.7(2) . . ?
C10 C9 C2 142.8(2) . . ?
C25 C9 Rh1 76.10(13) . . ?
C10 C9 Rh1 129.65(15) . . ?
C2 C9 Rh1 65.44(13) . . ?
C25 C9 Rh2 71.09(13) . . ?
C10 C9 Rh2 62.37(12) . . ?
C2 C9 Rh2 136.73(15) . . ?
Rh1 C9 Rh2 73.05(6) . . ?
C17 C10 C9 106.3(2) . . ?
C17 C10 C11 125.4(2) . . ?
C9 C10 C11 126.4(2) . . ?
C17 C10 Rh2 69.04(13) . . ?
C9 C10 Rh2 82.92(14) . . ?
C11 C10 Rh2 125.54(17) . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 C10 120.2(2) . . ?
C12 C11 C10 121.6(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C10 109.7(2) . . ?
C18 C17 Rh2 73.54(13) . . ?
C10 C17 Rh2 73.20(13) . . ?
C18 C17 H17 125.1 . . ?
C10 C17 H17 125.1 . . ?
Rh2 C17 H17 119.8 . . ?
C17 C18 C25 106.4(2) . . ?
C17 C18 C19 123.5(2) . . ?
C25 C18 C19 129.2(2) . . ?
C17 C18 Rh2 69.08(13) . . ?
C25 C18 Rh2 80.06(13) . . ?
C19 C18 Rh2 123.78(17) . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 C18 120.8(2) . . ?
C20 C19 C18 120.5(2) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C9 C25 C26 107.9(2) . . ?
C9 C25 C18 108.3(2) . . ?
C26 C25 C18 143.5(2) . . ?
C9 C25 Rh2 75.52(13) . . ?
C26 C25 Rh2 130.32(16) . . ?
C18 C25 Rh2 64.35(12) . . ?
C9 C25 Rh1 70.27(12) . . ?
C26 C25 Rh1 63.14(12) . . ?
C18 C25 Rh1 135.43(16) . . ?
Rh2 C25 Rh1 72.75(6) . . ?
C1 C26 C25 105.7(2) . . ?
C1 C26 C27 123.8(2) . . ?
C25 C26 C27 127.6(2) . . ?
C1 C26 Rh1 68.73(13) . . ?
C25 C26 Rh1 81.95(14) . . ?
C27 C26 Rh1 128.92(17) . . ?
C28 C27 C32 118.7(3) . . ?
C28 C27 C26 122.6(3) . . ?
C32 C27 C26 118.6(3) . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.3(4) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
O1 C33 Rh1 176.0(3) . . ?
O2 C34 Rh2 179.1(3) . . ?
C40 C35 C36 121.7(3) . . ?
C40 C35 O3 121.5(3) . . ?
C36 C35 O3 116.7(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 118.0(4) . . ?
C35 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C42 C41 C46 121.4(3) . . ?
C42 C41 O4 119.7(2) . . ?
C46 C41 O4 118.8(3) . . ?
C41 C42 C43 118.7(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.2(3) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
O5 C47 C48 116.9(6) . . ?
O5 C47 C52 122.7(6) . . ?
C48 C47 C52 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A O5 116.5(6) . . ?
C52A C47A O5 123.5(6) . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?
C54 C53 C58 122.2(3) . . ?
C54 C53 O6 120.2(3) . . ?
C58 C53 O6 117.4(3) . . ?
C53 C54 C55 118.2(3) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.8(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C58 120.8(3) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C57 118.4(3) . . ?
C53 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C64 C59 C60 120.3(3) . . ?
C64 C59 O7 118.9(3) . . ?
C60 C59 O7 120.8(3) . . ?
C59 C60 C61 118.8(3) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C62 C61 C60 121.2(3) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 119.3(3) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.8(4) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 O8 116.1(4) . . ?
C70 C65 O8 123.7(4) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
O8 C65A C66A 121.9(3) . . ?
O8 C65A C70A 118.0(3) . . ?
C66A C65A C70A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A C65A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C65A C70A H70A 120.0 . . ?
C72 C71A O9 109.9(6) . . ?
O9A C71A C72A 80(3) . . ?
C72 C71A H71A 109.7 . . ?
O9 C71A H71A 109.7 . . ?
C72 C71A H71B 109.7 . . ?
O9 C71A H71B 109.7 . . ?
H71A C71A H71B 108.2 . . ?
O9A C71A H71C 115.3 . . ?
C72A C71A H71C 115.3 . . ?
O9A C71A H71D 115.3 . . ?
C72A C71A H71D 115.3 . . ?
H71C C71A H71D 112.3 . . ?
C74 O9 C71A 106.5(4) . . ?
C71A C72 C73 102.3(7) . . ?
C71A C72 H72A 111.3 . . ?
C73 C72 H72A 111.3 . . ?
C71A C72 H72B 111.3 . . ?
C73 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C74 C73 C72 102.2(6) . . ?
C74 C73 H73A 111.3 . . ?
C72 C73 H73A 111.3 . . ?
C74 C73 H73B 111.3 . . ?
C72 C73 H73B 111.3 . . ?
H73A C73 H73B 109.2 . . ?
O9 C74 C73 106.2(5) . . ?
O9 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
O9 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C71A O9A C74A 115(3) . . ?
C73A C72A C71A 118(5) . . ?
C73A C72A H72C 107.8 . . ?
C71A C72A H72C 107.8 . . ?
C73A C72A H72D 107.8 . . ?
C71A C72A H72D 107.8 . . ?
H72C C72A H72D 107.1 . . ?
C72A C73A C74A 109(5) . . ?
C72A C73A H73C 109.9 . . ?
C74A C73A H73C 109.9 . . ?
C72A C73A H73D 109.9 . . ?
C74A C73A H73D 109.9 . . ?
H73C C73A H73D 108.3 . . ?
C73A C74A O9A 101(5) . . ?
C73A C74A H74C 111.5 . . ?
O9A C74A H74C 111.5 . . ?
C73A C74A H74D 111.5 . . ?
O9A C74A H74D 111.5 . . ?
H74C C74A H74D 109.3 . . ?
C78 O10 C75 105.2(12) . . ?
O10 C75 C76 106.4(12) . . ?
O10 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O10 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.6 . . ?
C75 C76 C77 104.0(11) . . ?
C75 C76 H76A 111.0 . . ?
C77 C76 H76A 111.0 . . ?
C75 C76 H76B 111.0 . . ?
C77 C76 H76B 111.0 . . ?
H76A C76 H76B 109.0 . . ?
C78 C77 C76 102.4(10) . . ?
C78 C77 H77A 111.3 . . ?
C76 C77 H77A 111.3 . . ?
C78 C77 H77B 111.3 . . ?
C76 C77 H77B 111.3 . . ?
H77A C77 H77B 109.2 . . ?
O10 C78 C77 109.4(12) . . ?
O10 C78 H78A 109.8 . . ?
C77 C78 H78A 109.8 . . ?
O10 C78 H78B 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
C78A O10A C75A 104(2) . . ?
C76A C75A O10A 107(2) . . ?
C76A C75A H75C 110.4 . . ?
O10A C75A H75C 110.4 . . ?
C76A C75A H75D 110.4 . . ?
O10A C75A H75D 110.4 . . ?
H75C C75A H75D 108.6 . . ?
C75A C76A C77A 102(2) . . ?
C75A C76A H76C 111.3 . . ?
C77A C76A H76C 111.3 . . ?
C75A C76A H76D 111.3 . . ?
C77A C76A H76D 111.3 . . ?
H76C C76A H76D 109.2 . . ?
C78A C77A C76A 102(2) . . ?
C78A C77A H77C 111.5 . . ?
C76A C77A H77C 111.5 . . ?
C78A C77A H77D 111.5 . . ?
C76A C77A H77D 111.5 . . ?
H77C C77A H77D 109.3 . . ?
O10A C78A C77A 112(2) . . ?
O10A C78A H78C 109.2 . . ?
C77A C78A H78C 109.2 . . ?
O10A C78A H78D 109.2 . . ?
C77A C78A H78D 109.2 . . ?
H78C C78A H78D 107.9 . . ?

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
C41 O4 P1 O3 -45.4(2) . . . . ?
C41 O4 P1 O5 52.7(2) . . . . ?
C41 O4 P1 Rh1 -170.30(18) . . . . ?
C35 O3 P1 O4 -170.1(2) . . . . ?
C35 O3 P1 O5 85.6(2) . . . . ?
C35 O3 P1 Rh1 -42.7(2) . . . . ?
C47 O5 P1 O4 84.3(7) . . . . ?
C47A O5 P1 O4 73.7(6) . . . . ?
C47 O5 P1 O3 -175.8(7) . . . . ?
C47A O5 P1 O3 173.7(6) . . . . ?
C47 O5 P1 Rh1 -51.6(7) . . . . ?
C47A O5 P1 Rh1 -62.1(6) . . . . ?
C53 O6 P2 O7 -57.4(2) . . . . ?
C53 O6 P2 O8 43.7(2) . . . . ?
C53 O6 P2 Rh2 171.7(2) . . . . ?
C59 O7 P2 O6 -123.9(3) . . . . ?
C59 O7 P2 O8 133.4(3) . . . . ?
C59 O7 P2 Rh2 3.4(4) . . . . ?
C65A O8 P2 O6 -131.5(3) . . . . ?
C65 O8 P2 O6 -110.5(3) . . . . ?
C65A O8 P2 O7 -27.4(4) . . . . ?
C65 O8 P2 O7 -6.3(3) . . . . ?
C65A O8 P2 Rh2 103.5(3) . . . . ?
C65 O8 P2 Rh2 124.5(3) . . . . ?
C26 C1 C2 C9 5.9(3) . . . . ?
Rh1 C1 C2 C9 70.99(15) . . . . ?
C26 C1 C2 C3 173.8(2) . . . . ?
Rh1 C1 C2 C3 -121.0(2) . . . . ?
C26 C1 C2 Rh1 -65.11(17) . . . . ?
C1 C2 C3 C8 -129.0(3) . . . . ?
C9 C2 C3 C8 35.7(4) . . . . ?
Rh1 C2 C3 C8 144.1(2) . . . . ?
C1 C2 C3 C4 45.1(4) . . . . ?
C9 C2 C3 C4 -150.1(3) . . . . ?
Rh1 C2 C3 C4 -41.7(4) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C5 -174.2(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C6 C7 C8 C3 -1.0(5) . . . . ?
C4 C3 C8 C7 0.6(4) . . . . ?
C2 C3 C8 C7 174.8(3) . . . . ?
C1 C2 C9 C25 0.1(2) . . . . ?
C3 C2 C9 C25 -166.5(2) . . . . ?
Rh1 C2 C9 C25 64.33(16) . . . . ?
C1 C2 C9 C10 171.9(3) . . . . ?
C3 C2 C9 C10 5.2(5) . . . . ?
Rh1 C2 C9 C10 -123.9(3) . . . . ?
C1 C2 C9 Rh1 -64.19(16) . . . . ?
C3 C2 C9 Rh1 129.2(3) . . . . ?
C1 C2 C9 Rh2 -81.8(3) . . . . ?
C3 C2 C9 Rh2 111.6(3) . . . . ?
Rh1 C2 C9 Rh2 -17.6(2) . . . . ?
C25 C9 C10 C17 9.5(2) . . . . ?
C2 C9 C10 C17 -162.3(3) . . . . ?
Rh1 C9 C10 C17 96.2(2) . . . . ?
Rh2 C9 C10 C17 65.68(15) . . . . ?
C25 C9 C10 C11 174.3(2) . . . . ?
C2 C9 C10 C11 2.6(5) . . . . ?
Rh1 C9 C10 C11 -98.9(3) . . . . ?
Rh2 C9 C10 C11 -129.5(2) . . . . ?
C25 C9 C10 Rh2 -56.19(16) . . . . ?
C2 C9 C10 Rh2 132.1(3) . . . . ?
Rh1 C9 C10 Rh2 30.56(19) . . . . ?
C17 C10 C11 C16 28.3(4) . . . . ?
C9 C10 C11 C16 -133.7(3) . . . . ?
Rh2 C10 C11 C16 116.5(3) . . . . ?
C17 C10 C11 C12 -152.8(2) . . . . ?
C9 C10 C11 C12 45.2(4) . . . . ?
Rh2 C10 C11 C12 -64.6(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C15 C16 C11 -0.6(9) . . . . ?
C12 C11 C16 C15 1.2(6) . . . . ?
C10 C11 C16 C15 -179.9(4) . . . . ?
C9 C10 C17 C18 -10.6(3) . . . . ?
C11 C10 C17 C18 -175.6(2) . . . . ?
Rh2 C10 C17 C18 64.99(16) . . . . ?
C9 C10 C17 Rh2 -75.55(15) . . . . ?
C11 C10 C17 Rh2 119.4(2) . . . . ?
C10 C17 C18 C25 7.5(3) . . . . ?
Rh2 C17 C18 C25 72.24(15) . . . . ?
C10 C17 C18 C19 177.8(2) . . . . ?
Rh2 C17 C18 C19 -117.4(2) . . . . ?
C10 C17 C18 Rh2 -64.77(16) . . . . ?
C17 C18 C19 C24 -136.3(3) . . . . ?
C25 C18 C19 C24 31.7(4) . . . . ?
Rh2 C18 C19 C24 137.9(2) . . . . ?
C17 C18 C19 C20 40.5(4) . . . . ?
C25 C18 C19 C20 -151.5(3) . . . . ?
Rh2 C18 C19 C20 -45.4(3) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 -177.9(3) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C19 -2.2(4) . . . . ?
C20 C19 C24 C23 2.3(4) . . . . ?
C18 C19 C24 C23 179.2(2) . . . . ?
C10 C9 C25 C26 179.33(18) . . . . ?
C2 C9 C25 C26 -5.9(2) . . . . ?
Rh1 C9 C25 C26 51.69(15) . . . . ?
Rh2 C9 C25 C26 128.24(17) . . . . ?
C10 C9 C25 C18 -5.1(2) . . . . ?
C2 C9 C25 C18 169.67(18) . . . . ?
Rh1 C9 C25 C18 -132.72(17) . . . . ?
Rh2 C9 C25 C18 -56.17(15) . . . . ?
C10 C9 C25 Rh2 51.09(15) . . . . ?
C2 C9 C25 Rh2 -134.16(16) . . . . ?
Rh1 C9 C25 Rh2 -76.54(5) . . . . ?
C10 C9 C25 Rh1 127.63(17) . . . . ?
C2 C9 C25 Rh1 -57.62(15) . . . . ?
Rh2 C9 C25 Rh1 76.54(5) . . . . ?
C17 C18 C25 C9 -1.4(2) . . . . ?
C19 C18 C25 C9 -171.0(2) . . . . ?
Rh2 C18 C25 C9 63.16(16) . . . . ?
C17 C18 C25 C26 171.5(3) . . . . ?
C19 C18 C25 C26 1.9(5) . . . . ?
Rh2 C18 C25 C26 -123.9(3) . . . . ?
C17 C18 C25 Rh2 -64.57(15) . . . . ?
C19 C18 C25 Rh2 125.8(3) . . . . ?
C17 C18 C25 Rh1 -81.6(3) . . . . ?
C19 C18 C25 Rh1 108.8(3) . . . . ?
Rh2 C18 C25 Rh1 -17.0(2) . . . . ?
C2 C1 C26 C25 -9.5(3) . . . . ?
Rh1 C1 C26 C25 -74.59(16) . . . . ?
C2 C1 C26 C27 -171.5(2) . . . . ?
Rh1 C1 C26 C27 123.4(2) . . . . ?
C2 C1 C26 Rh1 65.13(17) . . . . ?
C9 C25 C26 C1 9.3(2) . . . . ?
C18 C25 C26 C1 -163.7(3) . . . . ?
Rh2 C25 C26 C1 95.2(2) . . . . ?
Rh1 C25 C26 C1 65.14(15) . . . . ?
C9 C25 C26 C27 170.3(2) . . . . ?
C18 C25 C26 C27 -2.6(5) . . . . ?
Rh2 C25 C26 C27 -103.7(3) . . . . ?
Rh1 C25 C26 C27 -133.8(3) . . . . ?
C9 C25 C26 Rh1 -55.89(16) . . . . ?
C18 C25 C26 Rh1 131.2(3) . . . . ?
Rh2 C25 C26 Rh1 30.0(2) . . . . ?
C1 C26 C27 C28 -146.3(3) . . . . ?
C25 C26 C27 C28 55.7(4) . . . . ?
Rh1 C26 C27 C28 -57.5(4) . . . . ?
C1 C26 C27 C32 37.2(4) . . . . ?
C25 C26 C27 C32 -120.8(3) . . . . ?
Rh1 C26 C27 C32 126.0(2) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C28 C29 -175.5(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C28 C27 C32 C31 -0.6(4) . . . . ?
C26 C27 C32 C31 176.1(3) . . . . ?
C30 C31 C32 C27 -0.2(5) . . . . ?
P1 O3 C35 C40 -61.3(3) . . . . ?
P1 O3 C35 C36 122.6(3) . . . . ?
C40 C35 C36 C37 -0.7(5) . . . . ?
O3 C35 C36 C37 175.3(3) . . . . ?
C35 C36 C37 C38 0.9(5) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
O3 C35 C40 C39 -176.1(3) . . . . ?
C38 C39 C40 C35 1.0(5) . . . . ?
P1 O4 C41 C42 86.7(3) . . . . ?
P1 O4 C41 C46 -97.4(3) . . . . ?
C46 C41 C42 C43 -1.3(4) . . . . ?
O4 C41 C42 C43 174.5(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C42 C41 C46 C45 1.3(5) . . . . ?
O4 C41 C46 C45 -174.5(3) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
P1 O5 C47 C48 158.7(4) . . . . ?
P1 O5 C47 C52 -28.4(9) . . . . ?
O5 C47 C48 C49 173.1(9) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
O5 C47 C52 C51 -172.7(10) . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
P1 O5 C47A C48A 152.0(4) . . . . ?
P1 O5 C47A C52A -25.7(8) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
O5 C47A C48A C49A -177.8(8) . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C47A 0.0 . . . . ?
C48A C47A C52A C51A 0.0 . . . . ?
O5 C47A C52A C51A 177.6(9) . . . . ?
P2 O6 C53 C54 83.2(3) . . . . ?
P2 O6 C53 C58 -101.5(3) . . . . ?
C58 C53 C54 C55 1.4(5) . . . . ?
O6 C53 C54 C55 176.5(3) . . . . ?
C53 C54 C55 C56 -1.1(6) . . . . ?
C54 C55 C56 C57 -0.1(6) . . . . ?
C55 C56 C57 C58 0.9(6) . . . . ?
C54 C53 C58 C57 -0.6(5) . . . . ?
O6 C53 C58 C57 -175.8(3) . . . . ?
C56 C57 C58 C53 -0.6(5) . . . . ?
P2 O7 C59 C64 116.8(4) . . . . ?
P2 O7 C59 C60 -65.3(4) . . . . ?
C64 C59 C60 C61 -0.4(6) . . . . ?
O7 C59 C60 C61 -178.2(3) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C61 C62 C63 C64 0.1(9) . . . . ?
C60 C59 C64 C63 0.1(8) . . . . ?
O7 C59 C64 C63 178.0(5) . . . . ?
C62 C63 C64 C59 0.1(10) . . . . ?
P2 O8 C65 C66 -101.9(4) . . . . ?
P2 O8 C65 C70 84.1(5) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
O8 C65 C66 C67 -174.2(5) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
O8 C65 C70 C69 173.7(6) . . . . ?
P2 O8 C65A C66A -49.7(5) . . . . ?
P2 O8 C65A C70A 127.7(3) . . . . ?
O8 C65A C66A C67A 177.4(4) . . . . ?
C70A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C65A 0.0 . . . . ?
O8 C65A C70A C69A -177.5(4) . . . . ?
C66A C65A C70A C69A 0.0 . . . . ?
C72 C71A O9 C74 7.8(9) . . . . ?
O9 C71A C72 C73 -26.3(10) . . . . ?
C71A C72 C73 C74 35.7(10) . . . . ?
C71A O9 C74 C73 16.6(8) . . . . ?
C72 C73 C74 O9 -31.3(8) . . . . ?
C72A C71A O9A C74A -37(4) . . . . ?
O9A C71A C72A C73A 25(5) . . . . ?
C71A C72A C73A C74A -2(7) . . . . ?
C72A C73A C74A O9A -22(7) . . . . ?
C71A O9A C74A C73A 45(6) . . . . ?
C78 O10 C75 C76 36.9(19) . . . . ?
O10 C75 C76 C77 -27.1(18) . . . . ?
C75 C76 C77 C78 8.2(17) . . . . ?
C75 O10 C78 C77 -32(2) . . . . ?
C76 C77 C78 O10 14(2) . . . . ?
C78A O10A C75A C76A 34(6) . . . . ?
O10A C75A C76A C77A -36(6) . . . . ?
C75A C76A C77A C78A 24(6) . . . . ?
C75A O10A C78A C77A -18(7) . . . . ?
C76A C77A C78A O10A -4(7) . . . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_s22uh4
_database_code_depnum_ccdc_archive 'CCDC 2309149'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         'C36 H22 O4 Rh2'
_chemical_formula_sum            'C36 H22 O4 Rh2'
_chemical_formula_weight         724.35

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'
O O 0.0106 0.0060 '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                   12.7037(2)
_cell_length_b                   10.34448(16)
_cell_length_c                   22.6879(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.7600(16)
_cell_angle_gamma                90
_cell_volume                     2895.92(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23287
_cell_measurement_theta_min      3.7630
_cell_measurement_theta_max      29.6770

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.901
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -7 6 0.1827
-11 11 6 0.1967
12 11 -4 0.2151
17 -5 -8 0.1778
10 -12 -5 0.2332
-2 0 -30 0.0390
2 0 30 0.0462
-4 -10 22 0.1971
1 -2 30 0.0636
-1 4 30 0.0848
7 -3 -31 0.1118
3 -5 -30 0.1192
11 8 -22 0.1773
-15 -7 16 0.1722
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.8438 -6.7665 6.3522 0.2225 -0.1721 0.9596
-11.0411 11.4494 6.0208 -0.7092 0.5428 0.4499
11.7775 10.9571 -4.1373 -0.4823 0.3709 -0.7936
16.6398 -5.3506 -7.8998 0.4324 -0.3299 -0.8392
9.5251 -12.3169 -5.4347 0.7423 -0.5683 -0.3551
-1.6522 0.4202 -30.2074 -0.6062 -0.7912 0.0815
2.0745 -0.3491 29.9559 0.6048 0.7894 -0.1056
-4.2753 -10.3710 22.2954 0.9105 0.1698 0.3770
0.7488 -2.1196 30.3748 0.6879 0.7258 -0.0090
-1.0840 3.7487 30.4143 0.3332 0.9428 0.0118
7.0457 -2.5247 -31.0232 -0.3111 -0.8817 -0.3548
3.1455 -4.8573 -30.1041 -0.2313 -0.9667 -0.1096
10.7396 8.3662 -21.8181 -0.6815 -0.2014 -0.7036
-14.8312 -6.8528 15.6691 0.4156 0.0761 0.9064
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            44989
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.302
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6633
_reflns_number_gt                6106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+2.8767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6633
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.76996(15) 0.45329(19) 0.51176(9) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.80821(15) 0.46622(19) 0.45725(9) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.852578 0.539945 0.447985 0.021 Uiso 1 1 calc R U . . .
C3 C 0.76419(15) 0.36457(19) 0.41591(8) 0.0158(4) Uani 1 1 d . . . . .
C4 C 0.68080(15) 0.30144(19) 0.44054(9) 0.0165(4) Uani 1 1 d . . . . .
C5 C 0.59326(15) 0.20624(19) 0.42744(9) 0.0186(4) Uani 1 1 d . . . . .
C6 C 0.54206(16) 0.2107(2) 0.47779(9) 0.0198(4) Uani 1 1 d . . . . .
H6 H 0.469566 0.172980 0.477751 0.024 Uiso 1 1 calc R U . . .
C7 C 0.60571(15) 0.2884(2) 0.52528(9) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.68673(15) 0.35353(19) 0.49933(8) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.79172(15) 0.54911(19) 0.56163(8) 0.0164(4) Uani 1 1 d . . . . .
C10 C 0.70608(16) 0.6067(2) 0.58073(9) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.633598 0.581891 0.562640 0.026 Uiso 1 1 calc R U . . .
C11 C 0.72616(18) 0.6999(2) 0.62589(10) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.667480 0.738226 0.638785 0.033 Uiso 1 1 calc R U . . .
C12 C 0.83139(18) 0.7373(2) 0.65227(10) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.845034 0.800441 0.683568 0.031 Uiso 1 1 calc R U . . .
C13 C 0.91689(17) 0.6823(2) 0.63289(10) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.989132 0.708886 0.650448 0.030 Uiso 1 1 calc R U . . .
C14 C 0.89708(16) 0.5891(2) 0.58810(9) 0.0214(4) Uani 1 1 d . . . . .
H14 H 0.956066 0.551678 0.575153 0.026 Uiso 1 1 calc R U . . .
C15 C 0.78717(14) 0.3483(2) 0.35509(9) 0.0177(4) Uani 1 1 d . . . . .
C16 C 0.81406(15) 0.4554(2) 0.32465(9) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.815156 0.538805 0.342325 0.025 Uiso 1 1 calc R U . . .
C17 C 0.83942(17) 0.4417(2) 0.26850(10) 0.0258(5) Uani 1 1 d . . . . .
H17 H 0.857607 0.515644 0.248126 0.031 Uiso 1 1 calc R U . . .
C18 C 0.83815(17) 0.3209(3) 0.24242(10) 0.0296(5) Uani 1 1 d . . . . .
H18 H 0.854867 0.311611 0.203994 0.035 Uiso 1 1 calc R U . . .
C19 C 0.81250(17) 0.2138(2) 0.27243(10) 0.0289(5) Uani 1 1 d . . . . .
H19 H 0.812837 0.130538 0.254824 0.035 Uiso 1 1 calc R U . . .
C20 C 0.78605(16) 0.2267(2) 0.32845(10) 0.0236(4) Uani 1 1 d . . . . .
H20 H 0.767275 0.152556 0.348434 0.028 Uiso 1 1 calc R U . . .
C21 C 0.53960(15) 0.1508(2) 0.36770(9) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.52217(16) 0.2288(2) 0.31613(9) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.551876 0.313454 0.318937 0.028 Uiso 1 1 calc R U . . .
C23 C 0.46170(17) 0.1836(2) 0.26069(10) 0.0293(5) Uani 1 1 d . . . . .
H23 H 0.449746 0.237618 0.225878 0.035 Uiso 1 1 calc R U . . .
C24 C 0.41900(18) 0.0603(3) 0.25612(11) 0.0323(5) Uani 1 1 d . . . . .
H24 H 0.378019 0.029380 0.218127 0.039 Uiso 1 1 calc R U . . .
C25 C 0.43576(18) -0.0180(2) 0.30661(11) 0.0330(5) Uani 1 1 d . . . . .
H25 H 0.406137 -0.102741 0.303332 0.040 Uiso 1 1 calc R U . . .
C26 C 0.49572(17) 0.0263(2) 0.36225(10) 0.0269(5) Uani 1 1 d . . . . .
H26 H 0.506972 -0.028352 0.396840 0.032 Uiso 1 1 calc R U . . .
C27 C 0.57748(16) 0.3229(2) 0.58301(9) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.46944(17) 0.3435(2) 0.58426(10) 0.0247(4) Uani 1 1 d . . . . .
H28 H 0.413633 0.329386 0.548711 0.030 Uiso 1 1 calc R U . . .
C29 C 0.44324(18) 0.3845(2) 0.63732(10) 0.0297(5) Uani 1 1 d . . . . .
H29 H 0.369505 0.398121 0.637804 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5232(2) 0.4055(2) 0.68919(10) 0.0303(5) Uani 1 1 d . . . . .
H30 H 0.504553 0.433974 0.725205 0.036 Uiso 1 1 calc R U . . .
C31 C 0.63068(19) 0.3850(2) 0.68881(10) 0.0277(5) Uani 1 1 d . . . . .
H31 H 0.685983 0.399375 0.724557 0.033 Uiso 1 1 calc R U . . .
C32 C 0.65752(17) 0.3433(2) 0.63603(9) 0.0239(4) Uani 1 1 d . . . . .
H32 H 0.731347 0.328562 0.636069 0.029 Uiso 1 1 calc R U . . .
C33 C 0.95219(17) 0.1610(2) 0.46602(10) 0.0250(4) Uani 1 1 d . . . . .
C34 C 0.96958(18) 0.2639(2) 0.57596(10) 0.0293(5) Uani 1 1 d . . . . .
C35 C 0.73801(19) -0.0442(2) 0.47811(12) 0.0328(5) Uani 1 1 d . . . . .
C36 C 0.7633(2) 0.0641(2) 0.58938(11) 0.0319(5) Uani 1 1 d . . . . .
O1 O 0.99741(15) 0.08709(17) 0.44471(8) 0.0395(4) Uani 1 1 d . . . . .
O2 O 1.03049(16) 0.2531(2) 0.62122(8) 0.0519(5) Uani 1 1 d . . . . .
O3 O 0.76152(17) -0.13937(19) 0.45957(11) 0.0540(5) Uani 1 1 d . . . . .
O4 O 0.80444(18) 0.0434(2) 0.63880(8) 0.0516(5) Uani 1 1 d . . . . .
Rh1 Rh 0.87398(2) 0.28366(2) 0.49980(2) 0.01685(4) Uani 1 1 d . . . . .
Rh2 Rh 0.69759(2) 0.11103(2) 0.50928(2) 0.01976(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
C1 C2 1.438(3) . ?
C1 C8 1.456(3) . ?
C1 C9 1.480(3) . ?
C1 Rh1 2.2516(19) . ?
C2 C3 1.431(3) . ?
C2 Rh1 2.194(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.464(3) . ?
C3 C15 1.486(3) . ?
C3 Rh1 2.2375(18) . ?
C4 C8 1.424(3) . ?
C4 C5 1.462(3) . ?
C4 Rh2 2.4898(19) . ?
C4 Rh1 2.5090(19) . ?
C5 C6 1.443(3) . ?
C5 C21 1.480(3) . ?
C5 Rh2 2.237(2) . ?
C6 C7 1.431(3) . ?
C6 Rh2 2.192(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.466(3) . ?
C7 C27 1.482(3) . ?
C7 Rh2 2.250(2) . ?
C8 Rh1 2.4838(18) . ?
C8 Rh2 2.520(2) . ?
C9 C14 1.393(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(3) . ?
C27 C28 1.396(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.132(3) . ?
C33 Rh1 1.883(2) . ?
C34 O2 1.135(3) . ?
C34 Rh1 1.872(2) . ?
C35 O3 1.138(3) . ?
C35 Rh2 1.875(2) . ?
C36 O4 1.139(3) . ?
C36 Rh2 1.875(2) . ?
Rh1 Rh2 2.9131(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
C2 C1 C8 106.12(16) . . ?
C2 C1 C9 123.72(17) . . ?
C8 C1 C9 128.14(17) . . ?
C2 C1 Rh1 68.96(11) . . ?
C8 C1 Rh1 81.04(11) . . ?
C9 C1 Rh1 127.29(13) . . ?
C3 C2 C1 109.63(17) . . ?
C3 C2 Rh1 72.82(11) . . ?
C1 C2 Rh1 73.31(11) . . ?
C3 C2 H2 125.0 . . ?
C1 C2 H2 125.0 . . ?
Rh1 C2 H2 125.0 . . ?
C2 C3 C4 106.43(16) . . ?
C2 C3 C15 124.02(17) . . ?
C4 C3 C15 128.58(17) . . ?
C2 C3 Rh1 69.51(11) . . ?
C4 C3 Rh1 82.51(11) . . ?
C15 C3 Rh1 121.80(13) . . ?
C8 C4 C5 108.28(16) . . ?
C8 C4 C3 107.88(16) . . ?
C5 C4 C3 143.84(18) . . ?
C8 C4 Rh2 74.64(11) . . ?
C5 C4 Rh2 62.75(10) . . ?
C3 C4 Rh2 129.06(13) . . ?
C8 C4 Rh1 72.46(10) . . ?
C5 C4 Rh1 131.25(13) . . ?
C3 C4 Rh1 62.15(10) . . ?
Rh2 C4 Rh1 71.29(5) . . ?
C6 C5 C4 106.36(17) . . ?
C6 C5 C21 122.74(17) . . ?
C4 C5 C21 127.57(17) . . ?
C6 C5 Rh2 69.31(11) . . ?
C4 C5 Rh2 81.72(11) . . ?
C21 C5 Rh2 129.95(14) . . ?
C7 C6 C5 109.49(17) . . ?
C7 C6 Rh2 73.42(11) . . ?
C5 C6 Rh2 72.67(11) . . ?
C7 C6 H6 125.1 . . ?
C5 C6 H6 125.1 . . ?
Rh2 C6 H6 125.1 . . ?
C6 C7 C8 106.30(16) . . ?
C6 C7 C27 126.09(17) . . ?
C8 C7 C27 125.81(18) . . ?
C6 C7 Rh2 69.03(11) . . ?
C8 C7 Rh2 82.48(11) . . ?
C27 C7 Rh2 125.67(14) . . ?
C4 C8 C1 108.89(16) . . ?
C4 C8 C7 108.46(17) . . ?
C1 C8 C7 142.64(18) . . ?
C4 C8 Rh1 74.41(11) . . ?
C1 C8 Rh1 63.57(10) . . ?
C7 C8 Rh1 128.90(13) . . ?
C4 C8 Rh2 72.35(11) . . ?
C1 C8 Rh2 131.80(13) . . ?
C7 C8 Rh2 62.30(10) . . ?
Rh1 C8 Rh2 71.21(5) . . ?
C14 C9 C10 118.61(18) . . ?
C14 C9 C1 120.93(17) . . ?
C10 C9 C1 120.36(17) . . ?
C11 C10 C9 120.41(19) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.88(19) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C20 118.81(18) . . ?
C16 C15 C3 119.75(18) . . ?
C20 C15 C3 121.41(18) . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.69(19) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.1(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 118.60(19) . . ?
C22 C21 C5 119.35(18) . . ?
C26 C21 C5 121.71(19) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 118.58(19) . . ?
C32 C27 C7 121.27(18) . . ?
C28 C27 C7 120.04(18) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
O1 C33 Rh1 178.6(2) . . ?
O2 C34 Rh1 177.6(2) . . ?
O3 C35 Rh2 179.0(2) . . ?
O4 C36 Rh2 175.8(2) . . ?
C34 Rh1 C33 90.74(10) . . ?
C34 Rh1 C2 126.56(9) . . ?
C33 Rh1 C2 125.69(8) . . ?
C34 Rh1 C3 164.23(9) . . ?
C33 Rh1 C3 100.85(8) . . ?
C2 Rh1 C3 37.67(7) . . ?
C34 Rh1 C1 104.14(9) . . ?
C33 Rh1 C1 162.87(8) . . ?
C2 Rh1 C1 37.73(7) . . ?
C3 Rh1 C1 63.00(7) . . ?
C34 Rh1 C8 116.50(8) . . ?
C33 Rh1 C8 142.35(8) . . ?
C2 Rh1 C8 58.90(7) . . ?
C3 Rh1 C8 58.99(6) . . ?
C1 Rh1 C8 35.39(7) . . ?
C34 Rh1 C4 147.12(8) . . ?
C33 Rh1 C4 112.01(8) . . ?
C2 Rh1 C4 58.63(7) . . ?
C3 Rh1 C4 35.34(6) . . ?
C1 Rh1 C4 58.67(7) . . ?
C8 Rh1 C4 33.13(6) . . ?
C34 Rh1 Rh2 101.92(7) . . ?
C33 Rh1 Rh2 96.13(7) . . ?
C2 Rh1 Rh2 109.94(5) . . ?
C3 Rh1 Rh2 87.55(5) . . ?
C1 Rh1 Rh2 89.14(5) . . ?
C8 Rh1 Rh2 54.97(5) . . ?
C4 Rh1 Rh2 54.05(4) . . ?
C35 Rh2 C36 92.59(11) . . ?
C35 Rh2 C6 125.90(9) . . ?
C36 Rh2 C6 126.65(9) . . ?
C35 Rh2 C5 103.02(9) . . ?
C36 Rh2 C5 163.37(9) . . ?
C6 Rh2 C5 38.02(7) . . ?
C35 Rh2 C7 163.43(9) . . ?
C36 Rh2 C7 100.57(9) . . ?
C6 Rh2 C7 37.55(7) . . ?
C5 Rh2 C7 63.07(7) . . ?
C35 Rh2 C4 115.57(9) . . ?
C36 Rh2 C4 139.83(9) . . ?
C6 Rh2 C4 59.17(7) . . ?
C5 Rh2 C4 35.53(6) . . ?
C7 Rh2 C4 59.03(6) . . ?
C35 Rh2 C8 146.40(9) . . ?
C36 Rh2 C8 110.30(9) . . ?
C6 Rh2 C8 58.44(7) . . ?
C5 Rh2 C8 58.55(7) . . ?
C7 Rh2 C8 35.22(6) . . ?
C4 Rh2 C8 33.02(6) . . ?
C35 Rh2 Rh1 102.28(7) . . ?
C36 Rh2 Rh1 93.28(8) . . ?
C6 Rh2 Rh1 109.70(5) . . ?
C5 Rh2 Rh1 89.03(5) . . ?
C7 Rh2 Rh1 87.11(5) . . ?
C4 Rh2 Rh1 54.66(4) . . ?
C8 Rh2 Rh1 53.82(4) . . ?

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
C8 C1 C2 C3 -9.2(2) . . . . ?
C9 C1 C2 C3 -174.17(17) . . . . ?
Rh1 C1 C2 C3 64.25(13) . . . . ?
C8 C1 C2 Rh1 -73.45(13) . . . . ?
C9 C1 C2 Rh1 121.58(18) . . . . ?
C1 C2 C3 C4 10.6(2) . . . . ?
Rh1 C2 C3 C4 75.21(13) . . . . ?
C1 C2 C3 C15 -179.81(17) . . . . ?
Rh1 C2 C3 C15 -115.24(18) . . . . ?
C1 C2 C3 Rh1 -64.57(13) . . . . ?
C2 C3 C4 C8 -7.9(2) . . . . ?
C15 C3 C4 C8 -176.81(18) . . . . ?
Rh1 C3 C4 C8 58.09(14) . . . . ?
C2 C3 C4 C5 171.3(3) . . . . ?
C15 C3 C4 C5 2.4(4) . . . . ?
Rh1 C3 C4 C5 -122.7(3) . . . . ?
C2 C3 C4 Rh2 -92.35(18) . . . . ?
C15 C3 C4 Rh2 98.7(2) . . . . ?
Rh1 C3 C4 Rh2 -26.36(15) . . . . ?
C2 C3 C4 Rh1 -65.99(12) . . . . ?
C15 C3 C4 Rh1 125.1(2) . . . . ?
C8 C4 C5 C6 4.4(2) . . . . ?
C3 C4 C5 C6 -174.7(3) . . . . ?
Rh2 C4 C5 C6 65.49(13) . . . . ?
Rh1 C4 C5 C6 86.8(2) . . . . ?
C8 C4 C5 C21 163.97(19) . . . . ?
C3 C4 C5 C21 -15.2(4) . . . . ?
Rh2 C4 C5 C21 -135.0(2) . . . . ?
Rh1 C4 C5 C21 -113.6(2) . . . . ?
C8 C4 C5 Rh2 -61.06(14) . . . . ?
C3 C4 C5 Rh2 119.8(3) . . . . ?
Rh1 C4 C5 Rh2 21.33(15) . . . . ?
C4 C5 C6 C7 -9.6(2) . . . . ?
C21 C5 C6 C7 -170.33(18) . . . . ?
Rh2 C5 C6 C7 64.69(14) . . . . ?
C4 C5 C6 Rh2 -74.26(13) . . . . ?
C21 C5 C6 Rh2 124.98(19) . . . . ?
C5 C6 C7 C8 10.8(2) . . . . ?
Rh2 C6 C7 C8 75.04(13) . . . . ?
C5 C6 C7 C27 176.23(19) . . . . ?
Rh2 C6 C7 C27 -119.6(2) . . . . ?
C5 C6 C7 Rh2 -64.21(14) . . . . ?
C5 C4 C8 C1 -177.14(16) . . . . ?
C3 C4 C8 C1 2.3(2) . . . . ?
Rh2 C4 C8 C1 129.07(14) . . . . ?
Rh1 C4 C8 C1 54.27(13) . . . . ?
C5 C4 C8 C7 2.1(2) . . . . ?
C3 C4 C8 C7 -178.37(16) . . . . ?
Rh2 C4 C8 C7 -51.64(13) . . . . ?
Rh1 C4 C8 C7 -126.45(15) . . . . ?
C5 C4 C8 Rh1 128.59(14) . . . . ?
C3 C4 C8 Rh1 -51.92(13) . . . . ?
Rh2 C4 C8 Rh1 74.81(4) . . . . ?
C5 C4 C8 Rh2 53.79(13) . . . . ?
C3 C4 C8 Rh2 -126.73(14) . . . . ?
Rh1 C4 C8 Rh2 -74.81(4) . . . . ?
C2 C1 C8 C4 4.1(2) . . . . ?
C9 C1 C8 C4 168.18(18) . . . . ?
Rh1 C1 C8 C4 -60.83(14) . . . . ?
C2 C1 C8 C7 -174.8(2) . . . . ?
C9 C1 C8 C7 -10.7(4) . . . . ?
Rh1 C1 C8 C7 120.3(3) . . . . ?
C2 C1 C8 Rh1 64.92(12) . . . . ?
C9 C1 C8 Rh1 -131.0(2) . . . . ?
C2 C1 C8 Rh2 87.0(2) . . . . ?
C9 C1 C8 Rh2 -108.9(2) . . . . ?
Rh1 C1 C8 Rh2 22.05(15) . . . . ?
C6 C7 C8 C4 -7.9(2) . . . . ?
C27 C7 C8 C4 -173.38(18) . . . . ?
Rh2 C7 C8 C4 57.56(14) . . . . ?
C6 C7 C8 C1 170.9(2) . . . . ?
C27 C7 C8 C1 5.5(4) . . . . ?
Rh2 C7 C8 C1 -123.6(3) . . . . ?
C6 C7 C8 Rh1 -92.50(18) . . . . ?
C27 C7 C8 Rh1 102.1(2) . . . . ?
Rh2 C7 C8 Rh1 -27.00(15) . . . . ?
C6 C7 C8 Rh2 -65.50(13) . . . . ?
C27 C7 C8 Rh2 129.1(2) . . . . ?
C2 C1 C9 C14 -53.1(3) . . . . ?
C8 C1 C9 C14 145.4(2) . . . . ?
Rh1 C1 C9 C14 35.0(3) . . . . ?
C2 C1 C9 C10 123.3(2) . . . . ?
C8 C1 C9 C10 -38.3(3) . . . . ?
Rh1 C1 C9 C10 -148.69(16) . . . . ?
C14 C9 C10 C11 -1.2(3) . . . . ?
C1 C9 C10 C11 -177.63(19) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C1 C9 C14 C13 177.32(19) . . . . ?
C2 C3 C15 C16 -27.0(3) . . . . ?
C4 C3 C15 C16 140.2(2) . . . . ?
Rh1 C3 C15 C16 -112.47(18) . . . . ?
C2 C3 C15 C20 150.80(19) . . . . ?
C4 C3 C15 C20 -42.1(3) . . . . ?
Rh1 C3 C15 C20 65.3(2) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C3 C15 C16 C17 177.86(18) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C3 C15 C20 C19 -177.26(19) . . . . ?
C18 C19 C20 C15 -1.1(3) . . . . ?
C6 C5 C21 C22 120.2(2) . . . . ?
C4 C5 C21 C22 -36.3(3) . . . . ?
Rh2 C5 C21 C22 -150.34(16) . . . . ?
C6 C5 C21 C26 -53.0(3) . . . . ?
C4 C5 C21 C26 150.5(2) . . . . ?
Rh2 C5 C21 C26 36.4(3) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C5 C21 C22 C23 -172.97(19) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C5 C21 C26 C25 173.03(19) . . . . ?
C6 C7 C27 C32 149.4(2) . . . . ?
C8 C7 C27 C32 -47.9(3) . . . . ?
Rh2 C7 C27 C32 60.7(3) . . . . ?
C6 C7 C27 C28 -34.5(3) . . . . ?
C8 C7 C27 C28 128.1(2) . . . . ?
Rh2 C7 C27 C28 -123.27(19) . . . . ?
C32 C27 C28 C29 0.6(3) . . . . ?
C7 C27 C28 C29 -175.6(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 0.6(3) . . . . ?
C28 C27 C32 C31 -0.9(3) . . . . ?
C7 C27 C32 C31 175.2(2) . . . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_s23uh12
_database_code_depnum_ccdc_archive 'CCDC 2309154'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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         'C40 H40 O8 P2 Rh2'
_chemical_formula_sum            'C40 H40 O8 P2 Rh2'
_chemical_formula_weight         916.48

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'
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      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                   9.87390(5)
_cell_length_b                   21.78333(8)
_cell_length_c                   17.76504(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.6820(5)
_cell_angle_gamma                90
_cell_volume                     3727.80(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54541
_cell_measurement_theta_min      4.7200
_cell_measurement_theta_max      72.8320

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    8.414
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.538
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 0 0.1448
0 11 7 0.0468
-6 4 2 0.1374
-1 -10 -8 0.0343
-1 6 -10 0.0325
0 -6 10 0.0548
-4 -5 9 0.1036
6 2 -4 0.1358
2 6 -10 0.0548
0 -14 -3 0.0389
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1756 -0.7619 0.4945 -0.0090 0.0014 1.0000
0.4419 10.9524 6.9000 -0.9566 0.2291 0.1799
-6.1309 4.0867 2.0945 -0.3144 0.0406 -0.9484
-0.5096 -9.9205 -7.7662 0.9684 -0.1272 -0.2147
-0.8931 5.8017 -9.7892 0.3965 0.8315 -0.3890
0.0644 -5.9511 10.1822 -0.4148 -0.8701 0.2663
-4.4421 -4.7770 8.9176 -0.3754 -0.7889 -0.4865
6.2602 1.9158 -4.3183 0.1929 0.4066 0.8930
1.7850 5.9184 -10.4326 0.4300 0.9025 0.0233
-0.3373 -13.6952 -2.6110 0.7924 -0.6075 -0.0543
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.698
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            77133
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.059
_diffrn_reflns_theta_max         72.910
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7423
_reflns_number_gt                7362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+3.7646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7423
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Rh1 Rh 0.86569(2) 0.34258(2) 0.66922(2) 0.01456(4) Uani 1 1 d . . . . .
Rh2 Rh 0.58682(2) 0.34690(2) 0.71053(2) 0.01473(4) Uani 1 1 d . . . . .
P1 P 0.84938(5) 0.25089(2) 0.61504(3) 0.01988(10) Uani 1 1 d . . . . .
P2 P 0.63431(5) 0.29888(2) 0.82264(3) 0.01880(10) Uani 1 1 d . . . . .
O1 O 1.07526(17) 0.29624(7) 0.80443(9) 0.0372(4) Uani 1 1 d . . . . .
O2 O 0.89047(15) 0.19083(6) 0.66808(8) 0.0247(3) Uani 1 1 d . . . . .
O3 O 0.94510(16) 0.23620(7) 0.55511(9) 0.0308(3) Uani 1 1 d . . . . .
O4 O 0.70112(15) 0.23532(6) 0.56246(9) 0.0281(3) Uani 1 1 d . . . . .
O5 O 0.44234(17) 0.23461(7) 0.63607(10) 0.0355(4) Uani 1 1 d . . . . .
O6 O 0.58839(17) 0.32911(7) 0.89557(8) 0.0326(3) Uani 1 1 d . . . . .
O7 O 0.57924(15) 0.22967(7) 0.82418(9) 0.0290(3) Uani 1 1 d . . . . .
O8 O 0.79399(14) 0.28786(6) 0.85917(7) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.89954(18) 0.43136(8) 0.61703(10) 0.0151(3) Uani 1 1 d . . . . .
H1 H 0.982922 0.442015 0.596318 0.018 Uiso 1 1 calc R U . . .
C2 C 0.77136(18) 0.40878(8) 0.57182(10) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.74517(18) 0.39947(8) 0.48739(10) 0.0153(3) Uani 1 1 d . . . . .
C4 C 0.7997(2) 0.44118(9) 0.44231(11) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.857013 0.473833 0.466385 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7710(2) 0.43534(10) 0.36250(11) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.809201 0.463826 0.332381 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6871(2) 0.38838(10) 0.32676(11) 0.0278(4) Uani 1 1 d . . . . .
H6 H 0.666976 0.384720 0.272146 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6325(2) 0.34662(9) 0.37083(12) 0.0275(4) Uani 1 1 d . . . . .
H7 H 0.574908 0.314179 0.346406 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6616(2) 0.35206(9) 0.45076(11) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.624128 0.323124 0.480642 0.026 Uiso 1 1 calc R U . . .
C9 C 0.66794(18) 0.41680(8) 0.61854(10) 0.0142(3) Uani 1 1 d . . . . .
C10 C 0.51964(18) 0.41717(8) 0.61650(10) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.40011(18) 0.41053(8) 0.54979(10) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.40822(19) 0.43170(8) 0.47672(10) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.493130 0.448078 0.468744 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2933(2) 0.42902(9) 0.41558(11) 0.0224(4) Uani 1 1 d . . . . .
H13 H 0.300699 0.443068 0.366011 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1685(2) 0.40613(9) 0.42623(11) 0.0240(4) Uani 1 1 d . . . . .
H14 H 0.089910 0.404849 0.384382 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1587(2) 0.38500(9) 0.49855(12) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.073178 0.369125 0.506261 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2737(2) 0.38702(9) 0.55967(11) 0.0206(4) Uani 1 1 d . . . . .
H16 H 0.266192 0.372198 0.608886 0.025 Uiso 1 1 calc R U . . .
C17 C 0.50432(18) 0.44074(8) 0.68974(10) 0.0159(3) Uani 1 1 d . . . . .
H17 H 0.415249 0.455535 0.701376 0.019 Uiso 1 1 calc R U . . .
C18 C 0.63826(18) 0.44618(8) 0.74062(10) 0.0153(3) Uani 1 1 d . . . . .
C19 C 0.66684(19) 0.47246(8) 0.81929(10) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.5843(2) 0.52016(9) 0.83671(11) 0.0210(4) Uani 1 1 d . . . . .
H20 H 0.511202 0.536016 0.797611 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6080(2) 0.54464(10) 0.91064(12) 0.0283(4) Uani 1 1 d . . . . .
H21 H 0.550673 0.576769 0.922096 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7154(3) 0.52216(10) 0.96762(12) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.731139 0.538526 1.018365 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7999(2) 0.47567(10) 0.95047(11) 0.0298(5) Uani 1 1 d . . . . .
H23 H 0.874487 0.460751 0.989400 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7761(2) 0.45089(9) 0.87685(11) 0.0221(4) Uani 1 1 d . . . . .
H24 H 0.834448 0.419100 0.865559 0.027 Uiso 1 1 calc R U . . .
C25 C 0.73940(18) 0.43638(8) 0.69368(9) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.88516(18) 0.44335(8) 0.69428(10) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.99054(18) 0.47730(8) 0.75157(10) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.9563(2) 0.53447(9) 0.77784(11) 0.0212(4) Uani 1 1 d . . . . .
H28 H 0.863567 0.549006 0.762819 0.025 Uiso 1 1 calc R U . . .
C29 C 1.0555(2) 0.57033(9) 0.82550(11) 0.0259(4) Uani 1 1 d . . . . .
H29 H 1.030764 0.609310 0.842335 0.031 Uiso 1 1 calc R U . . .
C30 C 1.1908(2) 0.54935(10) 0.84862(11) 0.0261(4) Uani 1 1 d . . . . .
H30 H 1.259053 0.573811 0.881283 0.031 Uiso 1 1 calc R U . . .
C31 C 1.2257(2) 0.49256(10) 0.82375(11) 0.0243(4) Uani 1 1 d . . . . .
H31 H 1.318229 0.477954 0.839814 0.029 Uiso 1 1 calc R U . . .
C32 C 1.12704(19) 0.45662(9) 0.77554(10) 0.0194(4) Uani 1 1 d . . . . .
H32 H 1.152582 0.417733 0.758797 0.023 Uiso 1 1 calc R U . . .
C33 C 0.9910(2) 0.31221(9) 0.75322(12) 0.0239(4) Uani 1 1 d . . . . .
C34 C 0.8113(2) 0.17503(10) 0.72416(13) 0.0293(4) Uani 1 1 d . . . . .
H34A H 0.714390 0.167903 0.698065 0.044 Uiso 1 1 calc R U . . .
H34B H 0.815989 0.208742 0.761179 0.044 Uiso 1 1 calc R U . . .
H34C H 0.849619 0.137680 0.751507 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0931(3) 0.23540(12) 0.58225(16) 0.0401(6) Uani 1 1 d . . . . .
H35A H 1.137526 0.234344 0.538077 0.060 Uiso 1 1 calc R U . . .
H35B H 1.120171 0.198938 0.614328 0.060 Uiso 1 1 calc R U . . .
H35C H 1.122563 0.272383 0.612890 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6753(3) 0.17863(11) 0.51930(16) 0.0453(7) Uani 1 1 d . . . . .
H36A H 0.676977 0.186411 0.465181 0.068 Uiso 1 1 calc R U . . .
H36B H 0.584067 0.162469 0.522510 0.068 Uiso 1 1 calc R U . . .
H36C H 0.747188 0.148600 0.540949 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5016(2) 0.27662(9) 0.66466(11) 0.0231(4) Uani 1 1 d . . . . .
C38 C 0.4367(2) 0.21788(13) 0.82588(17) 0.0434(6) Uani 1 1 d . . . . .
H38A H 0.376928 0.247568 0.792779 0.065 Uiso 1 1 calc R U . . .
H38B H 0.424416 0.221821 0.878918 0.065 Uiso 1 1 calc R U . . .
H38C H 0.411710 0.176201 0.807093 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4690(3) 0.36749(12) 0.88970(15) 0.0388(6) Uani 1 1 d . . . . .
H39A H 0.431460 0.377807 0.835435 0.058 Uiso 1 1 calc R U . . .
H39B H 0.495435 0.405260 0.919257 0.058 Uiso 1 1 calc R U . . .
H39C H 0.398290 0.345714 0.910399 0.058 Uiso 1 1 calc R U . . .
C40 C 0.8398(2) 0.25685(11) 0.93230(13) 0.0338(5) Uani 1 1 d . . . . .
H40A H 0.785473 0.219241 0.932696 0.051 Uiso 1 1 calc R U . . .
H40B H 0.826586 0.283916 0.974167 0.051 Uiso 1 1 calc R U . . .
H40C H 0.938336 0.246368 0.939602 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C33 1.840(2) . ?
Rh1 C1 2.2017(17) . ?
Rh1 P1 2.2075(5) . ?
Rh1 C26 2.2396(17) . ?
Rh1 C2 2.2878(17) . ?
Rh1 C25 2.4812(17) . ?
Rh1 C9 2.5427(17) . ?
Rh1 Rh2 3.00273(18) . ?
Rh2 C37 1.848(2) . ?
Rh2 C17 2.2015(17) . ?
Rh2 P2 2.2070(5) . ?
Rh2 C10 2.2554(17) . ?
Rh2 C18 2.2586(17) . ?
Rh2 C9 2.4910(17) . ?
Rh2 C25 2.5212(17) . ?
P1 O4 1.5907(15) . ?
P1 O3 1.6035(15) . ?
P1 O2 1.6113(14) . ?
P2 O8 1.5860(14) . ?
P2 O6 1.6050(15) . ?
P2 O7 1.6049(15) . ?
O1 C33 1.144(3) . ?
O2 C34 1.437(3) . ?
O3 C35 1.435(3) . ?
O4 C36 1.446(3) . ?
O5 C37 1.143(3) . ?
O6 C39 1.430(3) . ?
O7 C38 1.437(3) . ?
O8 C40 1.446(2) . ?
C1 C2 1.429(2) . ?
C1 C26 1.434(2) . ?
C1 H1 1.0000 . ?
C2 C9 1.461(2) . ?
C2 C3 1.479(2) . ?
C3 C8 1.391(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C25 1.431(2) . ?
C9 C10 1.457(2) . ?
C10 C17 1.437(2) . ?
C10 C11 1.485(2) . ?
C11 C16 1.396(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.434(2) . ?
C17 H17 1.0000 . ?
C18 C25 1.450(2) . ?
C18 C19 1.479(2) . ?
C19 C24 1.395(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.445(2) . ?
C26 C27 1.483(2) . ?
C27 C32 1.396(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C33 Rh1 C1 121.34(8) . . ?
C33 Rh1 P1 90.00(6) . . ?
C1 Rh1 P1 127.90(5) . . ?
C33 Rh1 C26 100.26(8) . . ?
C1 Rh1 C26 37.67(6) . . ?
P1 Rh1 C26 165.53(5) . . ?
C33 Rh1 C2 158.40(8) . . ?
C1 Rh1 C2 37.06(6) . . ?
P1 Rh1 C2 105.18(5) . . ?
C26 Rh1 C2 62.32(6) . . ?
C33 Rh1 C25 115.37(7) . . ?
C1 Rh1 C25 58.60(6) . . ?
P1 Rh1 C25 146.10(4) . . ?
C26 Rh1 C25 35.17(6) . . ?
C2 Rh1 C25 58.44(6) . . ?
C33 Rh1 C9 147.49(7) . . ?
C1 Rh1 C9 57.87(6) . . ?
P1 Rh1 C9 116.36(4) . . ?
C26 Rh1 C9 58.19(6) . . ?
C2 Rh1 C9 34.70(6) . . ?
C25 Rh1 C9 33.07(5) . . ?
C33 Rh1 Rh2 107.62(6) . . ?
C1 Rh1 Rh2 107.91(5) . . ?
P1 Rh1 Rh2 98.735(14) . . ?
C26 Rh1 Rh2 87.94(4) . . ?
C2 Rh1 Rh2 85.53(4) . . ?
C25 Rh1 Rh2 53.72(4) . . ?
C9 Rh1 Rh2 52.59(4) . . ?
C37 Rh2 C17 125.41(8) . . ?
C37 Rh2 P2 89.50(6) . . ?
C17 Rh2 P2 126.08(5) . . ?
C37 Rh2 C10 101.79(7) . . ?
C17 Rh2 C10 37.60(6) . . ?
P2 Rh2 C10 163.68(5) . . ?
C37 Rh2 C18 162.67(7) . . ?
C17 Rh2 C18 37.47(6) . . ?
P2 Rh2 C18 104.36(5) . . ?
C10 Rh2 C18 62.59(6) . . ?
C37 Rh2 C9 113.45(7) . . ?
C17 Rh2 C9 58.85(6) . . ?
P2 Rh2 C9 147.84(4) . . ?
C10 Rh2 C9 35.31(6) . . ?
C18 Rh2 C9 58.80(6) . . ?
C37 Rh2 C25 144.51(7) . . ?
C17 Rh2 C25 58.06(6) . . ?
P2 Rh2 C25 117.35(4) . . ?
C10 Rh2 C25 58.24(6) . . ?
C18 Rh2 C25 34.78(6) . . ?
C9 Rh2 C25 33.17(5) . . ?
C37 Rh2 Rh1 102.68(6) . . ?
C17 Rh2 Rh1 108.27(5) . . ?
P2 Rh2 Rh1 100.437(13) . . ?
C10 Rh2 Rh1 88.66(5) . . ?
C18 Rh2 Rh1 85.25(4) . . ?
C9 Rh2 Rh1 54.17(4) . . ?
C25 Rh2 Rh1 52.50(4) . . ?
O4 P1 O3 99.68(8) . . ?
O4 P1 O2 104.55(8) . . ?
O3 P1 O2 96.71(8) . . ?
O4 P1 Rh1 114.75(6) . . ?
O3 P1 Rh1 118.22(6) . . ?
O2 P1 Rh1 119.65(6) . . ?
O8 P2 O6 99.41(8) . . ?
O8 P2 O7 99.26(8) . . ?
O6 P2 O7 102.41(9) . . ?
O8 P2 Rh2 115.86(5) . . ?
O6 P2 Rh2 119.49(6) . . ?
O7 P2 Rh2 117.06(6) . . ?
C34 O2 P1 119.65(12) . . ?
C35 O3 P1 118.98(15) . . ?
C36 O4 P1 121.74(14) . . ?
C39 O6 P2 123.74(15) . . ?
C38 O7 P2 120.34(15) . . ?
C40 O8 P2 121.67(13) . . ?
C2 C1 C26 109.81(15) . . ?
C2 C1 Rh1 74.74(10) . . ?
C26 C1 Rh1 72.60(10) . . ?
C2 C1 H1 124.9 . . ?
C26 C1 H1 124.9 . . ?
Rh1 C1 H1 124.9 . . ?
C1 C2 C9 106.43(15) . . ?
C1 C2 C3 123.58(16) . . ?
C9 C2 C3 127.17(15) . . ?
C1 C2 Rh1 68.20(9) . . ?
C9 C2 Rh1 82.24(10) . . ?
C3 C2 Rh1 129.20(12) . . ?
C8 C3 C4 118.63(17) . . ?
C8 C3 C2 122.00(16) . . ?
C4 C3 C2 119.29(16) . . ?
C5 C4 C3 120.53(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.33(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.72(18) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.16(19) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.63(18) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C25 C9 C10 107.98(15) . . ?
C25 C9 C2 107.61(15) . . ?
C10 C9 C2 144.16(16) . . ?
C25 C9 Rh2 74.57(10) . . ?
C10 C9 Rh2 63.48(9) . . ?
C2 C9 Rh2 131.69(12) . . ?
C25 C9 Rh1 71.10(10) . . ?
C10 C9 Rh1 134.58(12) . . ?
C2 C9 Rh1 63.06(9) . . ?
Rh2 C9 Rh1 73.23(4) . . ?
C17 C10 C9 106.53(15) . . ?
C17 C10 C11 122.29(16) . . ?
C9 C10 C11 129.63(16) . . ?
C17 C10 Rh2 69.17(9) . . ?
C9 C10 Rh2 81.21(10) . . ?
C11 C10 Rh2 125.32(12) . . ?
C16 C11 C12 118.27(16) . . ?
C16 C11 C10 120.76(16) . . ?
C12 C11 C10 120.82(16) . . ?
C13 C12 C11 120.63(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.56(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.50(17) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.14(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.90(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C10 109.53(15) . . ?
C18 C17 Rh2 73.43(10) . . ?
C10 C17 Rh2 73.23(10) . . ?
C18 C17 H17 125.1 . . ?
C10 C17 H17 125.1 . . ?
Rh2 C17 H17 125.1 . . ?
C17 C18 C25 106.36(15) . . ?
C17 C18 C19 125.87(16) . . ?
C25 C18 C19 125.99(16) . . ?
C17 C18 Rh2 69.10(10) . . ?
C25 C18 Rh2 82.56(10) . . ?
C19 C18 Rh2 125.49(12) . . ?
C24 C19 C20 118.89(17) . . ?
C24 C19 C18 121.25(17) . . ?
C20 C19 C18 119.85(16) . . ?
C21 C20 C19 120.64(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.90(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.27(19) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C9 C25 C26 108.94(15) . . ?
C9 C25 C18 108.62(15) . . ?
C26 C25 C18 142.25(16) . . ?
C9 C25 Rh1 75.83(10) . . ?
C26 C25 Rh1 63.24(9) . . ?
C18 C25 Rh1 131.13(12) . . ?
C9 C25 Rh2 72.26(10) . . ?
C26 C25 Rh2 134.47(12) . . ?
C18 C25 Rh2 62.66(9) . . ?
Rh1 C25 Rh2 73.77(5) . . ?
C1 C26 C25 106.35(15) . . ?
C1 C26 C27 123.05(15) . . ?
C25 C26 C27 127.23(15) . . ?
C1 C26 Rh1 69.73(9) . . ?
C25 C26 Rh1 81.58(10) . . ?
C27 C26 Rh1 129.92(12) . . ?
C32 C27 C28 118.29(17) . . ?
C32 C27 C26 122.22(16) . . ?
C28 C27 C26 119.26(16) . . ?
C29 C28 C27 121.04(18) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 120.08(19) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.46(18) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.74(18) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 120.38(18) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O1 C33 Rh1 175.32(18) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 Rh2 176.40(19) . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
O4 P1 O2 C34 -66.25(16) . . . . ?
O3 P1 O2 C34 -168.11(15) . . . . ?
Rh1 P1 O2 C34 63.95(16) . . . . ?
O4 P1 O3 C35 -170.85(16) . . . . ?
O2 P1 O3 C35 -64.79(17) . . . . ?
Rh1 P1 O3 C35 64.15(17) . . . . ?
O3 P1 O4 C36 49.0(2) . . . . ?
O2 P1 O4 C36 -50.6(2) . . . . ?
Rh1 P1 O4 C36 176.39(17) . . . . ?
O8 P2 O6 C39 157.32(18) . . . . ?
O7 P2 O6 C39 -100.94(19) . . . . ?
Rh2 P2 O6 C39 30.3(2) . . . . ?
O8 P2 O7 C38 155.17(17) . . . . ?
O6 P2 O7 C38 53.32(19) . . . . ?
Rh2 P2 O7 C38 -79.41(18) . . . . ?
O6 P2 O8 C40 50.74(17) . . . . ?
O7 P2 O8 C40 -53.60(17) . . . . ?
Rh2 P2 O8 C40 -179.85(14) . . . . ?
C26 C1 C2 C9 9.68(19) . . . . ?
Rh1 C1 C2 C9 74.36(11) . . . . ?
C26 C1 C2 C3 171.85(15) . . . . ?
Rh1 C1 C2 C3 -123.47(16) . . . . ?
C26 C1 C2 Rh1 -64.67(12) . . . . ?
C1 C2 C3 C8 146.10(18) . . . . ?
C9 C2 C3 C8 -55.5(3) . . . . ?
Rh1 C2 C3 C8 58.0(2) . . . . ?
C1 C2 C3 C4 -37.3(3) . . . . ?
C9 C2 C3 C4 121.1(2) . . . . ?
Rh1 C2 C3 C4 -125.35(16) . . . . ?
C8 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -176.72(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?
C2 C3 C8 C7 176.25(18) . . . . ?
C1 C2 C9 C25 -7.32(18) . . . . ?
C3 C2 C9 C25 -168.65(16) . . . . ?
Rh1 C2 C9 C25 57.15(12) . . . . ?
C1 C2 C9 C10 165.7(2) . . . . ?
C3 C2 C9 C10 4.3(4) . . . . ?
Rh1 C2 C9 C10 -129.9(2) . . . . ?
C1 C2 C9 Rh2 -92.10(17) . . . . ?
C3 C2 C9 Rh2 106.58(19) . . . . ?
Rh1 C2 C9 Rh2 -27.63(14) . . . . ?
C1 C2 C9 Rh1 -64.47(11) . . . . ?
C3 C2 C9 Rh1 134.21(18) . . . . ?
C25 C9 C10 C17 3.41(19) . . . . ?
C2 C9 C10 C17 -169.6(2) . . . . ?
Rh2 C9 C10 C17 65.09(11) . . . . ?
Rh1 C9 C10 C17 84.31(18) . . . . ?
C25 C9 C10 C11 169.16(17) . . . . ?
C2 C9 C10 C11 -3.8(4) . . . . ?
Rh2 C9 C10 C11 -129.17(19) . . . . ?
Rh1 C9 C10 C11 -109.95(19) . . . . ?
C25 C9 C10 Rh2 -61.67(12) . . . . ?
C2 C9 C10 Rh2 125.4(2) . . . . ?
Rh1 C9 C10 Rh2 19.22(15) . . . . ?
C17 C10 C11 C16 -43.0(2) . . . . ?
C9 C10 C11 C16 153.17(18) . . . . ?
Rh2 C10 C11 C16 43.1(2) . . . . ?
C17 C10 C11 C12 132.33(18) . . . . ?
C9 C10 C11 C12 -31.5(3) . . . . ?
Rh2 C10 C11 C12 -141.56(14) . . . . ?
C16 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 -175.81(17) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C10 C11 C16 C15 175.17(17) . . . . ?
C9 C10 C17 C18 -8.56(19) . . . . ?
C11 C10 C17 C18 -175.59(15) . . . . ?
Rh2 C10 C17 C18 64.98(12) . . . . ?
C9 C10 C17 Rh2 -73.54(12) . . . . ?
C11 C10 C17 Rh2 119.43(16) . . . . ?
C10 C17 C18 C25 10.27(19) . . . . ?
Rh2 C17 C18 C25 75.13(12) . . . . ?
C10 C17 C18 C19 175.75(16) . . . . ?
Rh2 C17 C18 C19 -119.39(17) . . . . ?
C10 C17 C18 Rh2 -64.85(12) . . . . ?
C17 C18 C19 C24 148.13(18) . . . . ?
C25 C18 C19 C24 -49.2(3) . . . . ?
Rh2 C18 C19 C24 59.6(2) . . . . ?
C17 C18 C19 C20 -32.5(3) . . . . ?
C25 C18 C19 C20 130.24(19) . . . . ?
Rh2 C18 C19 C20 -121.03(17) . . . . ?
C24 C19 C20 C21 -1.8(3) . . . . ?
C18 C19 C20 C21 178.82(18) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C18 C19 C24 C23 -179.18(18) . . . . ?
C10 C9 C25 C26 -173.30(14) . . . . ?
C2 C9 C25 C26 2.38(19) . . . . ?
Rh2 C9 C25 C26 131.90(13) . . . . ?
Rh1 C9 C25 C26 54.72(11) . . . . ?
C10 C9 C25 C18 2.86(19) . . . . ?
C2 C9 C25 C18 178.55(14) . . . . ?
Rh2 C9 C25 C18 -51.93(12) . . . . ?
Rh1 C9 C25 C18 -129.11(13) . . . . ?
C10 C9 C25 Rh1 131.98(12) . . . . ?
C2 C9 C25 Rh1 -52.33(11) . . . . ?
Rh2 C9 C25 Rh1 77.18(4) . . . . ?
C10 C9 C25 Rh2 54.79(11) . . . . ?
C2 C9 C25 Rh2 -129.52(13) . . . . ?
Rh1 C9 C25 Rh2 -77.18(4) . . . . ?
C17 C18 C25 C9 -8.02(19) . . . . ?
C19 C18 C25 C9 -173.47(16) . . . . ?
Rh2 C18 C25 C9 57.57(12) . . . . ?
C17 C18 C25 C26 166.1(2) . . . . ?
C19 C18 C25 C26 0.6(4) . . . . ?
Rh2 C18 C25 C26 -128.4(2) . . . . ?
C17 C18 C25 Rh1 -95.22(17) . . . . ?
C19 C18 C25 Rh1 99.3(2) . . . . ?
Rh2 C18 C25 Rh1 -29.63(14) . . . . ?
C17 C18 C25 Rh2 -65.59(11) . . . . ?
C19 C18 C25 Rh2 128.96(18) . . . . ?
C2 C1 C26 C25 -8.23(19) . . . . ?
Rh1 C1 C26 C25 -74.28(12) . . . . ?
C2 C1 C26 C27 -168.80(15) . . . . ?
Rh1 C1 C26 C27 125.16(16) . . . . ?
C2 C1 C26 Rh1 66.04(12) . . . . ?
C9 C25 C26 C1 3.48(19) . . . . ?
C18 C25 C26 C1 -170.6(2) . . . . ?
Rh1 C25 C26 C1 65.90(11) . . . . ?
Rh2 C25 C26 C1 86.89(18) . . . . ?
C9 C25 C26 C27 162.97(16) . . . . ?
C18 C25 C26 C27 -11.1(4) . . . . ?
Rh1 C25 C26 C27 -134.61(18) . . . . ?
Rh2 C25 C26 C27 -113.62(18) . . . . ?
C9 C25 C26 Rh1 -62.42(12) . . . . ?
C18 C25 C26 Rh1 123.5(2) . . . . ?
Rh2 C25 C26 Rh1 20.99(15) . . . . ?
C1 C26 C27 C32 -60.5(2) . . . . ?
C25 C26 C27 C32 143.16(18) . . . . ?
Rh1 C26 C27 C32 29.8(2) . . . . ?
C1 C26 C27 C28 114.0(2) . . . . ?
C25 C26 C27 C28 -42.4(3) . . . . ?
Rh1 C26 C27 C28 -155.69(14) . . . . ?
C32 C27 C28 C29 1.0(3) . . . . ?
C26 C27 C28 C29 -173.67(17) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C26 C27 C32 C31 173.98(17) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_s22uh22
_database_code_depnum_ccdc_archive 'CCDC 2309152'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-19 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 H48 Cl3 Mg2 O6, C34 H22 O2 Rh'
_chemical_formula_sum            'C58 H70 Cl3 Mg2 O8 Rh'
_chemical_formula_weight         1153.02

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
Rh Rh 0.0927 3.6045 '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                   18.23888(15)
_cell_length_b                   14.65593(8)
_cell_length_c                   21.64988(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.8749(9)
_cell_angle_gamma                90
_cell_volume                     5618.32(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24325
_cell_measurement_theta_min      4.7240
_cell_measurement_theta_max      72.7980

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.409
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_T_min  0.76675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            65504
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.677
_diffrn_reflns_theta_max         72.955
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11168
_reflns_number_gt                9844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 one tHF ligand shows disorder in the ratio 3:1.
 all disordered atoms have been refined with ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+3.2122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11168
_refine_ls_number_parameters     677
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_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
Rh Rh 0.26891(2) 0.89301(2) 0.31249(2) 0.02120(5) Uani 1 1 d . . . . .
C1 C 0.17865(11) 0.99056(13) 0.26961(10) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.183040 1.058547 0.272105 0.026 Uiso 1 1 calc R U . . .
C2 C 0.14952(11) 0.93368(13) 0.31233(10) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.12061(11) 0.97583(13) 0.36380(9) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.16198(12) 1.04405(14) 0.40198(10) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.211573 1.058176 0.398245 0.029 Uiso 1 1 calc R U . . .
C5 C 0.13117(14) 1.09146(14) 0.44543(10) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.159775 1.137697 0.471170 0.032 Uiso 1 1 calc R U . . .
C6 C 0.05900(13) 1.07143(15) 0.45123(10) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.037739 1.104290 0.480525 0.033 Uiso 1 1 calc R U . . .
C7 C 0.01789(12) 1.00319(15) 0.41410(11) 0.0270(4) Uani 1 1 d . . . . .
H7 H -0.031448 0.988873 0.418397 0.032 Uiso 1 1 calc R U . . .
C8 C 0.04818(12) 0.95565(14) 0.37074(10) 0.0230(4) Uani 1 1 d . . . . .
H8 H 0.019460 0.908983 0.345554 0.028 Uiso 1 1 calc R U . . .
C9 C 0.13506(11) 0.84369(14) 0.28345(10) 0.0215(4) Uani 1 1 d . . . . .
C10 C 0.09790(11) 0.75857(13) 0.28601(10) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.06160(12) 0.72213(13) 0.33427(11) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.08663(13) 0.74327(14) 0.39893(11) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.127218 0.784983 0.412267 0.034 Uiso 1 1 calc R U . . .
C13 C 0.05316(17) 0.70429(17) 0.44420(13) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.071048 0.719627 0.487862 0.048 Uiso 1 1 calc R U . . .
C14 C -0.00613(17) 0.64323(18) 0.42569(14) 0.0444(7) Uani 1 1 d . . . . .
H14 H -0.028563 0.616075 0.456524 0.053 Uiso 1 1 calc R U . . .
C15 C -0.03227(15) 0.62225(16) 0.36200(15) 0.0405(6) Uani 1 1 d . . . . .
H15 H -0.073373 0.581184 0.348974 0.049 Uiso 1 1 calc R U . . .
C16 C 0.00103(13) 0.66067(15) 0.31695(12) 0.0300(5) Uani 1 1 d . . . . .
H16 H -0.017517 0.645101 0.273402 0.036 Uiso 1 1 calc R U . . .
C17 C 0.10640(12) 0.70913(13) 0.23221(10) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.086150 0.649917 0.221448 0.028 Uiso 1 1 calc R U . . .
C18 C 0.14848(11) 0.75789(14) 0.19629(10) 0.0224(4) Uani 1 1 d . . . . .
C19 C 0.17333(12) 0.72032(14) 0.14214(10) 0.0230(4) Uani 1 1 d . . . . .
C20 C 0.12597(13) 0.66112(15) 0.09997(11) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.077355 0.647663 0.106334 0.034 Uiso 1 1 calc R U . . .
C21 C 0.14794(15) 0.62159(16) 0.04924(12) 0.0352(5) Uani 1 1 d . . . . .
H21 H 0.114432 0.581723 0.021352 0.042 Uiso 1 1 calc R U . . .
C22 C 0.21805(16) 0.63973(17) 0.03897(12) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.233673 0.611686 0.004686 0.045 Uiso 1 1 calc R U . . .
C23 C 0.26532(16) 0.6992(2) 0.07918(14) 0.0443(6) Uani 1 1 d . . . . .
H23 H 0.313386 0.713179 0.071834 0.053 Uiso 1 1 calc R U . . .
C24 C 0.24364(14) 0.73913(18) 0.13038(12) 0.0369(6) Uani 1 1 d . . . . .
H24 H 0.277176 0.779683 0.157633 0.044 Uiso 1 1 calc R U . . .
C25 C 0.16496(11) 0.84365(14) 0.22726(10) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.19329(11) 0.93505(13) 0.21950(10) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.21080(12) 0.97672(14) 0.16249(10) 0.0246(4) Uani 1 1 d . . . . .
C28 C 0.17469(14) 0.94621(16) 0.10174(11) 0.0311(5) Uani 1 1 d . . . . .
H28 H 0.142760 0.894184 0.097048 0.037 Uiso 1 1 calc R U . . .
C29 C 0.18516(16) 0.99145(18) 0.04803(12) 0.0398(6) Uani 1 1 d . . . . .
H29 H 0.160639 0.969849 0.006893 0.048 Uiso 1 1 calc R U . . .
C30 C 0.23083(17) 1.06734(19) 0.05413(13) 0.0451(7) Uani 1 1 d . . . . .
H30 H 0.237942 1.097909 0.017310 0.054 Uiso 1 1 calc R U . . .
C31 C 0.26633(16) 1.09894(17) 0.11408(14) 0.0411(6) Uani 1 1 d . . . . .
H31 H 0.297653 1.151473 0.118294 0.049 Uiso 1 1 calc R U . . .
C32 C 0.25647(14) 1.05434(15) 0.16820(12) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.280848 1.076677 0.209170 0.038 Uiso 1 1 calc R U . . .
C33 C 0.35929(15) 0.8728(2) 0.29025(12) 0.0419(6) Uani 1 1 d . . . . .
O1 O 0.41703(12) 0.8617(2) 0.27924(12) 0.0782(9) Uani 1 1 d . . . . .
C34 C 0.31555(13) 0.87836(16) 0.39798(12) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.34891(12) 0.87114(16) 0.44986(9) 0.0514(5) Uani 1 1 d . . . . .
Mg1 Mg 0.59509(4) 0.72765(5) 0.62614(3) 0.02340(14) Uani 1 1 d . . . . .
Mg2 Mg 0.74468(4) 0.61901(5) 0.68689(3) 0.02317(14) Uani 1 1 d . . . . .
Cl1 Cl 0.61913(3) 0.61162(4) 0.71395(3) 0.03291(12) Uani 1 1 d . . . . .
Cl2 Cl 0.66968(3) 0.62486(3) 0.57262(2) 0.02739(11) Uani 1 1 d . . . . .
Cl3 Cl 0.71948(3) 0.78889(3) 0.68112(3) 0.02911(11) Uani 1 1 d . . . . .
O3 O 0.54009(9) 0.82155(11) 0.67135(9) 0.0351(4) Uani 1 1 d . . . . .
C35 C 0.4960(2) 0.8984(2) 0.64259(19) 0.0645(10) Uani 1 1 d . . . . .
H35A H 0.461150 0.880581 0.601884 0.077 Uiso 1 1 calc R U . . .
H35B H 0.529149 0.948043 0.634261 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4523(3) 0.9288(3) 0.6899(2) 0.0832(13) Uani 1 1 d . . . . .
H36A H 0.443331 0.995480 0.687467 0.100 Uiso 1 1 calc R U . . .
H36B H 0.403238 0.896743 0.683012 0.100 Uiso 1 1 calc R U . . .
C37 C 0.5035(4) 0.9026(4) 0.7517(2) 0.115(2) Uani 1 1 d . . . . .
H37A H 0.536594 0.954527 0.769538 0.138 Uiso 1 1 calc R U . . .
H37B H 0.473663 0.885306 0.782548 0.138 Uiso 1 1 calc R U . . .
C38 C 0.5488(2) 0.8256(3) 0.74011(15) 0.0633(9) Uani 1 1 d . . . . .
H38A H 0.530855 0.768345 0.755751 0.076 Uiso 1 1 calc R U . . .
H38B H 0.602529 0.834707 0.762123 0.076 Uiso 1 1 calc R U . . .
O4 O 0.57741(9) 0.81438(11) 0.54677(8) 0.0330(4) Uani 1 1 d . . . . .
C39 C 0.6363(3) 0.8787(4) 0.5382(3) 0.0421(13) Uani 0.753(16) 1 d . U P A 1
H39A H 0.683107 0.845939 0.536137 0.051 Uiso 0.753(16) 1 calc R U P A 1
H39B H 0.648186 0.923400 0.573532 0.051 Uiso 0.753(16) 1 calc R U P A 1
C40 C 0.6019(4) 0.9253(5) 0.4761(3) 0.0645(18) Uani 0.753(16) 1 d . U P A 1
H40A H 0.563163 0.970396 0.480554 0.077 Uiso 0.753(16) 1 calc R U P A 1
H40B H 0.640763 0.955598 0.458209 0.077 Uiso 0.753(16) 1 calc R U P A 1
C41 C 0.5680(6) 0.8460(7) 0.4370(4) 0.077(2) Uani 0.753(16) 1 d . U P A 1
H41A H 0.606389 0.813080 0.420100 0.092 Uiso 0.753(16) 1 calc R U P A 1
H41B H 0.526546 0.865648 0.400973 0.092 Uiso 0.753(16) 1 calc R U P A 1
C39A C 0.6131(13) 0.9011(13) 0.5463(9) 0.048(4) Uani 0.247(16) 1 d . U P A 2
H39C H 0.658032 0.907957 0.582187 0.057 Uiso 0.247(16) 1 calc R U P A 2
H39D H 0.577737 0.952376 0.546379 0.057 Uiso 0.247(16) 1 calc R U P A 2
C40A C 0.6344(15) 0.8910(18) 0.4817(11) 0.079(6) Uani 0.247(16) 1 d . U P A 2
H40C H 0.668926 0.839276 0.480644 0.095 Uiso 0.247(16) 1 calc R U P A 2
H40D H 0.654492 0.947906 0.467460 0.095 Uiso 0.247(16) 1 calc R U P A 2
C41A C 0.5423(13) 0.8689(17) 0.4423(12) 0.062(6) Uani 0.247(16) 1 d . U P A 2
H41C H 0.506877 0.918012 0.447183 0.074 Uiso 0.247(16) 1 calc R U P A 2
H41D H 0.536510 0.853830 0.396823 0.074 Uiso 0.247(16) 1 calc R U P A 2
C42 C 0.53788(18) 0.7857(2) 0.48325(14) 0.0504(7) Uani 1 1 d . . . . .
H42A H 0.482731 0.794201 0.477013 0.060 Uiso 0.753(16) 1 calc R U P A 1
H42B H 0.548024 0.720603 0.476506 0.060 Uiso 0.753(16) 1 calc R U P A 1
H42C H 0.484737 0.769800 0.481766 0.060 Uiso 0.247(16) 1 calc R U P A 2
H42D H 0.562996 0.732477 0.469130 0.060 Uiso 0.247(16) 1 calc R U P A 2
O5 O 0.48993(9) 0.66686(11) 0.58950(8) 0.0314(3) Uani 1 1 d . . . . .
C43 C 0.43789(14) 0.65950(19) 0.63193(14) 0.0406(6) Uani 1 1 d . . . . .
H43A H 0.412619 0.718605 0.634774 0.049 Uiso 1 1 calc R U . . .
H43B H 0.465431 0.640745 0.675212 0.049 Uiso 1 1 calc R U . . .
C44 C 0.38173(17) 0.5887(2) 0.60240(17) 0.0553(8) Uani 1 1 d . . . . .
H44A H 0.339360 0.615902 0.570352 0.066 Uiso 1 1 calc R U . . .
H44B H 0.361421 0.556629 0.634945 0.066 Uiso 1 1 calc R U . . .
C45 C 0.42757(17) 0.52514(19) 0.57169(16) 0.0487(7) Uani 1 1 d . . . . .
H45A H 0.458025 0.482638 0.603196 0.058 Uiso 1 1 calc R U . . .
H45B H 0.394816 0.489540 0.536913 0.058 Uiso 1 1 calc R U . . .
C46 C 0.47650(18) 0.5896(2) 0.54673(15) 0.0554(9) Uani 1 1 d . . . . .
H46A H 0.524837 0.559967 0.545342 0.067 Uiso 1 1 calc R U . . .
H46B H 0.451019 0.609571 0.503176 0.067 Uiso 1 1 calc R U . . .
O6 O 0.75685(9) 0.47741(10) 0.67998(8) 0.0299(3) Uani 1 1 d . . . . .
C47 C 0.78456(15) 0.43999(16) 0.62732(13) 0.0372(5) Uani 1 1 d . . . . .
H47A H 0.835464 0.413286 0.643176 0.045 Uiso 1 1 calc R U . . .
H47B H 0.787530 0.488399 0.596126 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7290(2) 0.3675(3) 0.5970(2) 0.0707(11) Uani 1 1 d . . . . .
H48A H 0.753291 0.306632 0.601473 0.085 Uiso 1 1 calc R U . . .
H48B H 0.708594 0.380365 0.551182 0.085 Uiso 1 1 calc R U . . .
C49 C 0.66666(16) 0.37103(18) 0.63246(15) 0.0455(7) Uani 1 1 d . . . . .
H49A H 0.625250 0.412143 0.611090 0.055 Uiso 1 1 calc R U . . .
H49B H 0.645825 0.309567 0.636582 0.055 Uiso 1 1 calc R U . . .
C50 C 0.70770(15) 0.40816(16) 0.69610(13) 0.0377(5) Uani 1 1 d . . . . .
H50A H 0.671958 0.435150 0.718927 0.045 Uiso 1 1 calc R U . . .
H50B H 0.737339 0.359813 0.722874 0.045 Uiso 1 1 calc R U . . .
O7 O 0.84811(9) 0.63661(11) 0.66552(8) 0.0310(3) Uani 1 1 d . . . . .
C51 C 0.92032(14) 0.5989(2) 0.69839(14) 0.0427(6) Uani 1 1 d . . . . .
H51A H 0.914625 0.535000 0.711254 0.051 Uiso 1 1 calc R U . . .
H51B H 0.942958 0.635230 0.736793 0.051 Uiso 1 1 calc R U . . .
C52 C 0.96789(17) 0.6037(2) 0.65137(18) 0.0560(8) Uani 1 1 d . . . . .
H52A H 0.962264 0.547711 0.625104 0.067 Uiso 1 1 calc R U . . .
H52B H 1.021814 0.611660 0.673076 0.067 Uiso 1 1 calc R U . . .
C53 C 0.93855(19) 0.6856(3) 0.6112(2) 0.0679(10) Uani 1 1 d . . . . .
H53A H 0.971430 0.739135 0.625152 0.082 Uiso 1 1 calc R U . . .
H53B H 0.936620 0.673287 0.565905 0.082 Uiso 1 1 calc R U . . .
C54 C 0.86300(16) 0.7021(2) 0.62011(17) 0.0571(9) Uani 1 1 d . . . . .
H54A H 0.859549 0.764875 0.636050 0.069 Uiso 1 1 calc R U . . .
H54B H 0.825238 0.695494 0.579058 0.069 Uiso 1 1 calc R U . . .
O8 O 0.79937(10) 0.61978(11) 0.78216(8) 0.0331(4) Uani 1 1 d . . . . .
C55 C 0.7862(2) 0.55224(19) 0.82699(13) 0.0507(8) Uani 1 1 d . . . . .
H55A H 0.826612 0.505578 0.835187 0.061 Uiso 1 1 calc R U . . .
H55B H 0.736916 0.521633 0.810875 0.061 Uiso 1 1 calc R U . . .
C56 C 0.7866(3) 0.6058(3) 0.88621(15) 0.0719(11) Uani 1 1 d . . . . .
H56A H 0.801885 0.567038 0.924632 0.086 Uiso 1 1 calc R U . . .
H56B H 0.736364 0.632457 0.884604 0.086 Uiso 1 1 calc R U . . .
C57 C 0.8446(2) 0.6794(2) 0.88552(14) 0.0550(8) Uani 1 1 d . . . . .
H57A H 0.836144 0.733442 0.910383 0.066 Uiso 1 1 calc R U . . .
H57B H 0.896639 0.656570 0.902508 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8306(2) 0.7008(2) 0.81703(14) 0.0547(8) Uani 1 1 d . . . . .
H58A H 0.794691 0.752288 0.806163 0.066 Uiso 1 1 calc R U . . .
H58B H 0.878404 0.718235 0.806057 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh C33 1.849(3) . ?
Rh C34 1.855(3) . ?
Rh C1 2.210(2) . ?
Rh C26 2.237(2) . ?
Rh C2 2.257(2) . ?
Rh C25 2.418(2) . ?
Rh C9 2.478(2) . ?
C1 C26 1.431(3) . ?
C1 C2 1.438(3) . ?
C1 H1 1.0000 . ?
C2 C9 1.456(3) . ?
C2 C3 1.477(3) . ?
C3 C8 1.397(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.427(3) . ?
C9 C25 1.448(3) . ?
C10 C17 1.411(3) . ?
C10 C11 1.465(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.405(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.411(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.422(3) . ?
C18 C19 1.462(3) . ?
C19 C24 1.394(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.460(3) . ?
C26 C27 1.479(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.398(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O1 1.146(3) . ?
C34 O2 1.147(3) . ?
Mg1 O3 2.0805(17) . ?
Mg1 O5 2.0909(17) . ?
Mg1 O4 2.0993(18) . ?
Mg1 Cl3 2.4647(8) . ?
Mg1 Cl2 2.4938(8) . ?
Mg1 Cl1 2.5096(9) . ?
Mg1 Mg2 3.1604(10) . ?
Mg2 O7 2.0634(17) . ?
Mg2 O8 2.0646(18) . ?
Mg2 O6 2.0962(17) . ?
Mg2 Cl1 2.4983(9) . ?
Mg2 Cl2 2.5250(9) . ?
Mg2 Cl3 2.5295(8) . ?
O3 C35 1.436(3) . ?
O3 C38 1.460(3) . ?
C35 C36 1.508(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.487(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.456(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O4 C39A 1.429(18) . ?
O4 C42 1.453(3) . ?
O4 C39 1.474(5) . ?
C39 C40 1.505(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.482(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.532(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39A C40A 1.55(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.72(4) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42 1.52(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
O5 C46 1.446(3) . ?
O5 C43 1.475(3) . ?
C43 C44 1.490(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.509(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.488(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O6 C50 1.451(3) . ?
O6 C47 1.460(3) . ?
C47 C48 1.507(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.518(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.503(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O7 C54 1.445(3) . ?
O7 C51 1.448(3) . ?
C51 C52 1.489(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.502(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O8 C55 1.446(3) . ?
O8 C58 1.449(3) . ?
C55 C56 1.501(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.514(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.477(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 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
C33 Rh C34 90.98(11) . . ?
C33 Rh C1 127.97(10) . . ?
C34 Rh C1 127.69(9) . . ?
C33 Rh C26 101.86(9) . . ?
C34 Rh C26 165.08(9) . . ?
C1 Rh C26 37.55(7) . . ?
C33 Rh C2 164.20(10) . . ?
C34 Rh C2 104.10(9) . . ?
C1 Rh C2 37.55(7) . . ?
C26 Rh C2 62.57(7) . . ?
C33 Rh C25 109.77(10) . . ?
C34 Rh C25 144.59(9) . . ?
C1 Rh C25 60.27(7) . . ?
C26 Rh C25 36.30(7) . . ?
C2 Rh C25 59.87(7) . . ?
C33 Rh C9 140.61(10) . . ?
C34 Rh C9 114.05(9) . . ?
C1 Rh C9 59.52(7) . . ?
C26 Rh C9 59.65(7) . . ?
C2 Rh C9 35.43(7) . . ?
C25 Rh C9 34.37(6) . . ?
C26 C1 C2 108.83(17) . . ?
C26 C1 Rh 72.25(11) . . ?
C2 C1 Rh 73.01(12) . . ?
C26 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
Rh C1 H1 125.5 . . ?
C1 C2 C9 107.80(17) . . ?
C1 C2 C3 119.75(17) . . ?
C9 C2 C3 129.93(18) . . ?
C1 C2 Rh 69.45(11) . . ?
C9 C2 Rh 80.61(12) . . ?
C3 C2 Rh 128.90(14) . . ?
C8 C3 C4 118.58(18) . . ?
C8 C3 C2 120.70(18) . . ?
C4 C3 C2 120.36(18) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.66(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C10 C9 C25 108.07(17) . . ?
C10 C9 C2 144.47(19) . . ?
C25 C9 C2 107.18(17) . . ?
C10 C9 Rh 133.88(15) . . ?
C25 C9 Rh 70.52(11) . . ?
C2 C9 Rh 63.96(11) . . ?
C17 C10 C9 105.65(18) . . ?
C17 C10 C11 123.99(18) . . ?
C9 C10 C11 130.25(19) . . ?
C12 C11 C16 117.1(2) . . ?
C12 C11 C10 122.54(19) . . ?
C16 C11 C10 120.3(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C10 112.12(18) . . ?
C18 C17 H17 123.9 . . ?
C10 C17 H17 123.9 . . ?
C17 C18 C25 105.61(17) . . ?
C17 C18 C19 124.42(18) . . ?
C25 C18 C19 129.77(19) . . ?
C24 C19 C20 117.1(2) . . ?
C24 C19 C18 123.21(19) . . ?
C20 C19 C18 119.71(19) . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C18 C25 C9 108.48(17) . . ?
C18 C25 C26 142.86(19) . . ?
C9 C25 C26 108.14(17) . . ?
C18 C25 Rh 131.51(15) . . ?
C9 C25 Rh 75.11(12) . . ?
C26 C25 Rh 65.09(11) . . ?
C1 C26 C25 107.39(17) . . ?
C1 C26 C27 120.98(18) . . ?
C25 C26 C27 128.91(18) . . ?
C1 C26 Rh 70.20(12) . . ?
C25 C26 Rh 78.61(12) . . ?
C27 C26 Rh 130.92(15) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 C26 120.4(2) . . ?
C32 C27 C26 120.4(2) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O1 C33 Rh 176.8(3) . . ?
O2 C34 Rh 175.3(2) . . ?
O3 Mg1 O5 87.62(7) . . ?
O3 Mg1 O4 89.30(7) . . ?
O5 Mg1 O4 90.04(7) . . ?
O3 Mg1 Cl3 91.37(5) . . ?
O5 Mg1 Cl3 173.12(6) . . ?
O4 Mg1 Cl3 96.76(5) . . ?
O3 Mg1 Cl2 175.15(6) . . ?
O5 Mg1 Cl2 96.85(5) . . ?
O4 Mg1 Cl2 88.81(5) . . ?
Cl3 Mg1 Cl2 84.42(3) . . ?
O3 Mg1 Cl1 96.22(6) . . ?
O5 Mg1 Cl1 88.65(5) . . ?
O4 Mg1 Cl1 174.27(6) . . ?
Cl3 Mg1 Cl1 84.69(3) . . ?
Cl2 Mg1 Cl1 85.81(3) . . ?
O3 Mg1 Mg2 127.09(6) . . ?
O5 Mg1 Mg2 124.40(5) . . ?
O4 Mg1 Mg2 126.41(5) . . ?
Cl3 Mg1 Mg2 51.66(2) . . ?
Cl2 Mg1 Mg2 51.41(2) . . ?
Cl1 Mg1 Mg2 50.71(2) . . ?
O7 Mg2 O8 88.55(7) . . ?
O7 Mg2 O6 89.41(7) . . ?
O8 Mg2 O6 92.45(7) . . ?
O7 Mg2 Cl1 175.27(6) . . ?
O8 Mg2 Cl1 90.94(6) . . ?
O6 Mg2 Cl1 95.31(5) . . ?
O7 Mg2 Cl2 94.92(6) . . ?
O8 Mg2 Cl2 175.59(6) . . ?
O6 Mg2 Cl2 90.31(5) . . ?
Cl1 Mg2 Cl2 85.38(3) . . ?
O7 Mg2 Cl3 91.77(5) . . ?
O8 Mg2 Cl3 94.73(5) . . ?
O6 Mg2 Cl3 172.76(6) . . ?
Cl1 Mg2 Cl3 83.59(3) . . ?
Cl2 Mg2 Cl3 82.46(3) . . ?
O7 Mg2 Mg1 126.02(5) . . ?
O8 Mg2 Mg1 125.10(6) . . ?
O6 Mg2 Mg1 124.38(5) . . ?
Cl1 Mg2 Mg1 51.03(2) . . ?
Cl2 Mg2 Mg1 50.53(2) . . ?
Cl3 Mg2 Mg1 49.84(2) . . ?
Mg2 Cl1 Mg1 78.26(3) . . ?
Mg1 Cl2 Mg2 78.06(3) . . ?
Mg1 Cl3 Mg2 78.51(3) . . ?
C35 O3 C38 108.8(2) . . ?
C35 O3 Mg1 126.72(18) . . ?
C38 O3 Mg1 124.03(18) . . ?
O3 C35 C36 105.6(3) . . ?
O3 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 102.4(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C38 C37 C36 107.7(3) . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 O3 106.3(3) . . ?
C37 C38 H38A 110.5 . . ?
O3 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
O3 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39A O4 C42 112.0(8) . . ?
C42 O4 C39 106.1(3) . . ?
C39A O4 Mg1 124.3(8) . . ?
C42 O4 Mg1 122.94(16) . . ?
C39 O4 Mg1 121.1(2) . . ?
O4 C39 C40 104.0(4) . . ?
O4 C39 H39A 111.0 . . ?
C40 C39 H39A 111.0 . . ?
O4 C39 H39B 111.0 . . ?
C40 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C41 C40 C39 100.5(7) . . ?
C41 C40 H40A 111.7 . . ?
C39 C40 H40A 111.7 . . ?
C41 C40 H40B 111.7 . . ?
C39 C40 H40B 111.7 . . ?
H40A C40 H40B 109.4 . . ?
C40 C41 C42 104.2(6) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
O4 C39A C40A 97.7(16) . . ?
O4 C39A H39C 112.2 . . ?
C40A C39A H39C 112.2 . . ?
O4 C39A H39D 112.2 . . ?
C40A C39A H39D 112.2 . . ?
H39C C39A H39D 109.8 . . ?
C39A C40A C41A 92(2) . . ?
C39A C40A H40C 113.2 . . ?
C41A C40A H40C 113.2 . . ?
C39A C40A H40D 113.2 . . ?
C41A C40A H40D 113.2 . . ?
H40C C40A H40D 110.6 . . ?
C42 C41A C40A 92.5(15) . . ?
C42 C41A H41C 113.2 . . ?
C40A C41A H41C 113.2 . . ?
C42 C41A H41D 113.2 . . ?
C40A C41A H41D 113.2 . . ?
H41C C41A H41D 110.6 . . ?
O4 C42 C41A 103.7(10) . . ?
O4 C42 C41 106.1(4) . . ?
O4 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
O4 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O4 C42 H42C 111.0 . . ?
C41A C42 H42C 111.0 . . ?
O4 C42 H42D 111.0 . . ?
C41A C42 H42D 111.0 . . ?
H42C C42 H42D 109.0 . . ?
C46 O5 C43 107.84(18) . . ?
C46 O5 Mg1 125.16(16) . . ?
C43 O5 Mg1 117.63(14) . . ?
O5 C43 C44 105.2(2) . . ?
O5 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O5 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 102.9(2) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C46 C45 C44 102.2(2) . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
O5 C46 C45 106.8(2) . . ?
O5 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O5 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C50 O6 C47 105.93(18) . . ?
C50 O6 Mg2 126.38(15) . . ?
C47 O6 Mg2 119.34(13) . . ?
O6 C47 C48 106.4(2) . . ?
O6 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O6 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 105.2(2) . . ?
C47 C48 H48A 110.7 . . ?
C49 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C49 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C50 C49 C48 102.0(2) . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C48 C49 H49B 111.4 . . ?
H49A C49 H49B 109.2 . . ?
O6 C50 C49 103.5(2) . . ?
O6 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
O6 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
C54 O7 C51 106.88(19) . . ?
C54 O7 Mg2 124.51(15) . . ?
C51 O7 Mg2 127.94(15) . . ?
O7 C51 C52 104.9(2) . . ?
O7 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O7 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 C53 104.4(2) . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 105.9(3) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
O7 C54 C53 108.5(2) . . ?
O7 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
O7 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C55 O8 C58 108.6(2) . . ?
C55 O8 Mg2 123.26(15) . . ?
C58 O8 Mg2 124.09(16) . . ?
O8 C55 C56 104.3(2) . . ?
O8 C55 H55A 110.9 . . ?
C56 C55 H55A 110.9 . . ?
O8 C55 H55B 110.9 . . ?
C56 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C55 C56 C57 103.0(3) . . ?
C55 C56 H56A 111.2 . . ?
C57 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C57 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 102.0(2) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.2 . . ?
O8 C58 C57 107.5(2) . . ?
O8 C58 H58A 110.2 . . ?
C57 C58 H58A 110.2 . . ?
O8 C58 H58B 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?

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
C26 C1 C2 C9 -8.5(2) . . . . ?
Rh C1 C2 C9 -72.34(14) . . . . ?
C26 C1 C2 C3 -172.24(18) . . . . ?
Rh C1 C2 C3 123.93(18) . . . . ?
C26 C1 C2 Rh 63.83(14) . . . . ?
C1 C2 C3 C8 126.5(2) . . . . ?
C9 C2 C3 C8 -33.2(3) . . . . ?
Rh C2 C3 C8 -146.90(16) . . . . ?
C1 C2 C3 C4 -46.5(3) . . . . ?
C9 C2 C3 C4 153.8(2) . . . . ?
Rh C2 C3 C4 40.1(3) . . . . ?
C8 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 172.38(19) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C2 C3 C8 C7 -172.33(19) . . . . ?
C1 C2 C9 C10 -165.2(3) . . . . ?
C3 C2 C9 C10 -3.7(5) . . . . ?
Rh C2 C9 C10 130.0(3) . . . . ?
C1 C2 C9 C25 7.4(2) . . . . ?
C3 C2 C9 C25 168.9(2) . . . . ?
Rh C2 C9 C25 -57.35(14) . . . . ?
C1 C2 C9 Rh 64.73(14) . . . . ?
C3 C2 C9 Rh -133.8(2) . . . . ?
C25 C9 C10 C17 0.4(2) . . . . ?
C2 C9 C10 C17 172.9(3) . . . . ?
Rh C9 C10 C17 -79.7(2) . . . . ?
C25 C9 C10 C11 176.7(2) . . . . ?
C2 C9 C10 C11 -10.7(5) . . . . ?
Rh C9 C10 C11 96.6(3) . . . . ?
C17 C10 C11 C12 143.9(2) . . . . ?
C9 C10 C11 C12 -31.9(3) . . . . ?
C17 C10 C11 C16 -33.6(3) . . . . ?
C9 C10 C11 C16 150.7(2) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 -177.0(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C10 C11 C16 C15 177.3(2) . . . . ?
C9 C10 C17 C18 1.2(2) . . . . ?
C11 C10 C17 C18 -175.39(19) . . . . ?
C10 C17 C18 C25 -2.3(2) . . . . ?
C10 C17 C18 C19 173.07(19) . . . . ?
C17 C18 C19 C24 -141.1(2) . . . . ?
C25 C18 C19 C24 33.1(4) . . . . ?
C17 C18 C19 C20 37.7(3) . . . . ?
C25 C18 C19 C20 -148.1(2) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C18 C19 C20 C21 -177.9(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C18 C19 C24 C23 178.0(2) . . . . ?
C17 C18 C25 C9 2.5(2) . . . . ?
C19 C18 C25 C9 -172.6(2) . . . . ?
C17 C18 C25 C26 -167.6(3) . . . . ?
C19 C18 C25 C26 17.3(5) . . . . ?
C17 C18 C25 Rh 88.7(2) . . . . ?
C19 C18 C25 Rh -86.4(3) . . . . ?
C10 C9 C25 C18 -1.8(2) . . . . ?
C2 C9 C25 C18 -177.28(17) . . . . ?
Rh C9 C25 C18 129.36(16) . . . . ?
C10 C9 C25 C26 171.93(17) . . . . ?
C2 C9 C25 C26 -3.6(2) . . . . ?
Rh C9 C25 C26 -56.93(14) . . . . ?
C10 C9 C25 Rh -131.15(16) . . . . ?
C2 C9 C25 Rh 53.36(14) . . . . ?
C2 C1 C26 C25 6.3(2) . . . . ?
Rh C1 C26 C25 70.57(14) . . . . ?
C2 C1 C26 C27 169.12(19) . . . . ?
Rh C1 C26 C27 -126.57(19) . . . . ?
C2 C1 C26 Rh -64.32(14) . . . . ?
C18 C25 C26 C1 168.5(3) . . . . ?
C9 C25 C26 C1 -1.6(2) . . . . ?
Rh C25 C26 C1 -64.84(14) . . . . ?
C18 C25 C26 C27 7.4(4) . . . . ?
C9 C25 C26 C27 -162.7(2) . . . . ?
Rh C25 C26 C27 134.1(2) . . . . ?
C18 C25 C26 Rh -126.7(3) . . . . ?
C9 C25 C26 Rh 63.24(15) . . . . ?
C1 C26 C27 C28 -133.0(2) . . . . ?
C25 C26 C27 C28 25.8(3) . . . . ?
Rh C26 C27 C28 137.17(19) . . . . ?
C1 C26 C27 C32 39.1(3) . . . . ?
C25 C26 C27 C32 -162.1(2) . . . . ?
Rh C26 C27 C32 -50.8(3) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
C26 C27 C28 C29 173.3(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C28 C27 C32 C31 -1.0(3) . . . . ?
C26 C27 C32 C31 -173.2(2) . . . . ?
C38 O3 C35 C36 -21.9(4) . . . . ?
Mg1 O3 C35 C36 165.3(3) . . . . ?
O3 C35 C36 C37 29.8(5) . . . . ?
C35 C36 C37 C38 -27.3(6) . . . . ?
C36 C37 C38 O3 14.8(6) . . . . ?
C35 O3 C38 C37 4.7(5) . . . . ?
Mg1 O3 C38 C37 177.7(3) . . . . ?
C42 O4 C39 C40 32.3(7) . . . . ?
Mg1 O4 C39 C40 178.9(5) . . . . ?
O4 C39 C40 C41 -43.5(11) . . . . ?
C39 C40 C41 C42 37.9(11) . . . . ?
C42 O4 C39A C40A -34(2) . . . . ?
Mg1 O4 C39A C40A 135.5(13) . . . . ?
O4 C39A C40A C41A 55(2) . . . . ?
C39A C40A C41A C42 -59(2) . . . . ?
C39A O4 C42 C41A -7.6(12) . . . . ?
Mg1 O4 C42 C41A -177.6(11) . . . . ?
C39 O4 C42 C41 -8.1(5) . . . . ?
Mg1 O4 C42 C41 -153.9(5) . . . . ?
C40A C41A C42 O4 40.6(17) . . . . ?
C40 C41 C42 O4 -19.3(10) . . . . ?
C46 O5 C43 C44 -13.3(3) . . . . ?
Mg1 O5 C43 C44 -161.6(2) . . . . ?
O5 C43 C44 C45 32.3(3) . . . . ?
C43 C44 C45 C46 -38.6(4) . . . . ?
C43 O5 C46 C45 -11.5(3) . . . . ?
Mg1 O5 C46 C45 133.8(2) . . . . ?
C44 C45 C46 O5 31.2(4) . . . . ?
C50 O6 C47 C48 21.8(3) . . . . ?
Mg2 O6 C47 C48 -128.4(2) . . . . ?
O6 C47 C48 C49 3.7(4) . . . . ?
C47 C48 C49 C50 -26.5(4) . . . . ?
C47 O6 C50 C49 -39.1(2) . . . . ?
Mg2 O6 C50 C49 108.4(2) . . . . ?
C48 C49 C50 O6 40.2(3) . . . . ?
C54 O7 C51 C52 -29.4(3) . . . . ?
Mg2 O7 C51 C52 159.79(19) . . . . ?
O7 C51 C52 C53 30.3(3) . . . . ?
C51 C52 C53 C54 -20.1(4) . . . . ?
C51 O7 C54 C53 16.8(4) . . . . ?
Mg2 O7 C54 C53 -171.9(2) . . . . ?
C52 C53 C54 O7 2.5(5) . . . . ?
C58 O8 C55 C56 18.0(4) . . . . ?
Mg2 O8 C55 C56 -140.2(2) . . . . ?
O8 C55 C56 C57 -34.3(4) . . . . ?
C55 C56 C57 C58 37.3(4) . . . . ?
C55 O8 C58 C57 6.0(4) . . . . ?
Mg2 O8 C58 C57 164.0(2) . . . . ?
C56 C57 C58 O8 -27.0(4) . . . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.056

