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#$Date: 2024-09-06 02:45:26 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572107
loop_
_publ_author_name
'Jenek, Niko A.'
'Helbig, Andreas'
'Boyt, Stuart M.'
'Kaur, Mandeep'
'Sanderson, Hugh J.'
'Reeksting, Shaun B.'
'Kociok-Köhn, Gabriele'
'Helten, Holger'
'Hintermair, Ulrich'
_publ_section_title
;
 Understanding and tuning the electronic structure of pentalenides.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              12765
_journal_page_last               12779
_journal_paper_doi               10.1039/d3sc04622b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H42 O2 Rh2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H58 O4 Rh2'
_chemical_formula_weight         1000.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-15 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8567(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.36315(7)
_cell_length_b                   23.53932(17)
_cell_length_c                   18.81353(15)
_cell_measurement_reflns_used    22717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7480
_cell_measurement_theta_min      4.7300
_cell_volume                     4507.26(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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
;
_computing_structure_refinement
;
 SHELXL-2019/2 (Sheldrick, 2019)
 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_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.853
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+5.2308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8364
_reflns_number_total             8939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04622b2.cif
_cod_data_source_block           s24uh10
_cod_depositor_comments
'Adding full bibliography for 1572104--1572108.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572107
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.834
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.419
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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 0.30997(2) 0.29873(2) 0.74350(2) 0.01703(6) Uani 1 1 d . . . . .
Rh2 Rh 0.56409(2) 0.36519(2) 0.59138(2) 0.01647(6) Uani 1 1 d . . . . .
O1 O -0.1207(2) 0.52956(10) 0.60179(14) 0.0393(5) Uani 1 1 d . . . . .
O2 O 0.3333(3) 0.04259(11) 0.53253(18) 0.0577(7) Uani 1 1 d . . . . .
C1 C 0.6375(2) 0.36347(11) 0.70932(13) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.726855 0.376466 0.733597 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5231(2) 0.39866(11) 0.69625(13) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.5246(3) 0.45874(11) 0.72028(14) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.6243(3) 0.49526(12) 0.70910(16) 0.0261(6) Uani 1 1 d . . . . .
H4 H 0.689711 0.482173 0.683832 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6289(3) 0.55092(12) 0.73467(17) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.697505 0.575480 0.726647 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5349(3) 0.57065(12) 0.77150(17) 0.0356(7) Uani 1 1 d . . . . .
H6 H 0.537637 0.608748 0.788389 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4366(3) 0.53433(13) 0.78352(17) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.372410 0.547504 0.809569 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4303(3) 0.47875(12) 0.75807(15) 0.0272(6) Uani 1 1 d . . . . .
H8 H 0.361612 0.454387 0.766430 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4120(2) 0.36101(10) 0.67160(13) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.2691(2) 0.35877(11) 0.64949(14) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.1732(2) 0.40552(11) 0.63851(14) 0.0198(5) Uani 1 1 d . . . . .
C12 C 0.2036(3) 0.46020(12) 0.61926(15) 0.0235(5) Uani 1 1 d . . . . .
H12 H 0.291119 0.468717 0.614371 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1081(3) 0.50311(12) 0.60687(16) 0.0270(6) Uani 1 1 d . . . . .
H13 H 0.131430 0.540393 0.594628 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0204(3) 0.49086(12) 0.61258(16) 0.0278(6) Uani 1 1 d . . . . .
C15 C -0.0926(3) 0.58526(14) 0.5794(2) 0.0480(9) Uani 1 1 d . . . . .
H15A H -0.063577 0.583186 0.532787 0.072 Uiso 1 1 calc R U . . .
H15B H -0.022974 0.602213 0.615654 0.072 Uiso 1 1 calc R U . . .
H15C H -0.171958 0.608719 0.574244 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0530(3) 0.43612(12) 0.63086(16) 0.0274(6) Uani 1 1 d . . . . .
H16 H -0.141094 0.427262 0.634211 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0430(3) 0.39462(11) 0.64414(15) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.019743 0.357616 0.657484 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2382(2) 0.30218(11) 0.62506(13) 0.0183(5) Uani 1 1 d . . . . .
H18 H 0.149160 0.289329 0.600198 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3522(2) 0.26688(11) 0.63801(13) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.3523(2) 0.20748(10) 0.61297(13) 0.0181(5) Uani 1 1 d . . . . .
C21 C 0.2417(3) 0.17297(11) 0.61341(15) 0.0228(5) Uani 1 1 d . . . . .
H21 H 0.170600 0.187437 0.633275 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2341(3) 0.11840(12) 0.58557(17) 0.0293(6) Uani 1 1 d . . . . .
H22 H 0.158120 0.095874 0.585711 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3387(3) 0.09690(12) 0.55744(17) 0.0303(6) Uani 1 1 d . . . . .
C24 C 0.2638(10) 0.0012(3) 0.5565(6) 0.064(2) Uani 0.5 1 d . . P A 1
H24A H 0.170631 0.005709 0.535018 0.095 Uiso 0.5 1 calc R U P A 1
H24B H 0.275236 0.003386 0.609313 0.095 Uiso 0.5 1 calc R U P A 1
H24C H 0.294791 -0.035794 0.542635 0.095 Uiso 0.5 1 calc R U P A 1
C24A C 0.4277(8) 0.0147(3) 0.5117(6) 0.062(3) Uani 0.5 1 d . . P A 2
H24D H 0.400015 -0.024652 0.500799 0.093 Uiso 0.5 1 calc R U P A 2
H24E H 0.505694 0.015138 0.550347 0.093 Uiso 0.5 1 calc R U P A 2
H24F H 0.448724 0.032560 0.468209 0.093 Uiso 0.5 1 calc R U P A 2
C25 C 0.4480(3) 0.13037(12) 0.55527(16) 0.0276(6) Uani 1 1 d . . . . .
H25 H 0.518741 0.115846 0.535115 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4534(3) 0.18520(11) 0.58273(14) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.528274 0.208028 0.580755 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4631(2) 0.30430(10) 0.66499(13) 0.0171(5) Uani 1 1 d . . . . .
C28 C 0.6054(2) 0.30664(10) 0.68651(13) 0.0168(5) Uani 1 1 d . . . . .
C29 C 0.7026(2) 0.25998(11) 0.69905(13) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.6739(3) 0.20713(11) 0.72503(15) 0.0228(5) Uani 1 1 d . . . . .
H30 H 0.587612 0.199324 0.732684 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7711(3) 0.16535(12) 0.73999(17) 0.0299(6) Uani 1 1 d . . . . .
H31 H 0.750520 0.129392 0.757910 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8968(3) 0.17603(13) 0.72886(18) 0.0327(6) Uani 1 1 d . . . . .
H32 H 0.962385 0.147405 0.738624 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9269(3) 0.22882(13) 0.70334(16) 0.0289(6) Uani 1 1 d . . . . .
H33 H 1.013517 0.236547 0.696103 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8307(3) 0.27011(12) 0.68848(15) 0.0233(5) Uani 1 1 d . . . . .
H34 H 0.851965 0.306037 0.670757 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3946(3) 0.24838(12) 0.83433(14) 0.0258(6) Uani 1 1 d . . . . .
H35 H 0.476877 0.225801 0.836104 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3763(3) 0.29058(13) 0.89358(15) 0.0283(6) Uani 1 1 d . . . . .
H36 H 0.456060 0.301237 0.929849 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3063(3) 0.33804(13) 0.84537(15) 0.0285(6) Uani 1 1 d . . . . .
H37 H 0.324903 0.379300 0.854969 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1803(3) 0.31682(13) 0.81602(15) 0.0286(6) Uani 1 1 d . . . . .
H38 H 0.101162 0.341690 0.802880 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2701(3) 0.22729(12) 0.80477(15) 0.0266(6) Uani 1 1 d . . . . .
H39 H 0.255217 0.188255 0.783866 0.032 Uiso 1 1 calc R U . . .
C40 C 0.1746(3) 0.25651(14) 0.84686(16) 0.0302(6) Uani 1 1 d . . . . .
H40 H 0.085924 0.238960 0.843976 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2608(3) 0.26342(14) 0.92256(15) 0.0317(6) Uani 1 1 d . . . . .
H41A H 0.284190 0.226681 0.947240 0.038 Uiso 1 1 calc R U . . .
H41B H 0.221694 0.289306 0.954193 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4829(3) 0.41567(12) 0.49937(15) 0.0274(6) Uani 1 1 d . . . . .
H42 H 0.403034 0.439920 0.497098 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6104(3) 0.43433(12) 0.52888(16) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.629562 0.473321 0.549239 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7025(3) 0.40270(17) 0.48821(17) 0.0404(8) Uani 1 1 d . . . . .
H44 H 0.793080 0.418432 0.491340 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6905(3) 0.34290(15) 0.51968(16) 0.0330(7) Uani 1 1 d . . . . .
H45 H 0.766827 0.316537 0.533193 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5637(3) 0.32434(12) 0.49024(15) 0.0278(6) Uani 1 1 d . . . . .
H46 H 0.540670 0.283374 0.481319 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4986(3) 0.37244(12) 0.44090(15) 0.0275(6) Uani 1 1 d . . . . .
H47 H 0.418338 0.362690 0.404439 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6169(3) 0.39670(16) 0.41219(16) 0.0384(7) Uani 1 1 d . . . . .
H48A H 0.597646 0.433593 0.387163 0.046 Uiso 1 1 calc R U . . .
H48B H 0.653655 0.369631 0.381000 0.046 Uiso 1 1 calc R U . . .
O3 O 0.7030(4) 0.1474(2) 0.46700(19) 0.0936(14) Uani 1 1 d . . . . .
C51 C 0.7192(5) 0.1552(3) 0.3956(3) 0.0796(17) Uani 1 1 d . . . . .
H51A H 0.634987 0.166387 0.364490 0.095 Uiso 1 1 calc R U . . .
H51B H 0.750506 0.119724 0.376186 0.095 Uiso 1 1 calc R U . . .
C52 C 0.8178(8) 0.2009(4) 0.3978(4) 0.127(3) Uani 1 1 d . . . . .
H52A H 0.875999 0.193006 0.362858 0.153 Uiso 1 1 calc R U . . .
H52B H 0.773959 0.237902 0.385514 0.153 Uiso 1 1 calc R U . . .
C53 C 0.8933(5) 0.2019(3) 0.4714(4) 0.0916(19) Uani 1 1 d . . . . .
H53A H 0.909740 0.241346 0.488812 0.110 Uiso 1 1 calc R U . . .
H53B H 0.978487 0.182155 0.474221 0.110 Uiso 1 1 calc R U . . .
C54 C 0.8083(6) 0.1713(3) 0.5140(3) 0.0789(15) Uani 1 1 d . . . . .
H54A H 0.859429 0.141195 0.543480 0.095 Uiso 1 1 calc R U . . .
H54B H 0.775756 0.198122 0.547215 0.095 Uiso 1 1 calc R U . . .
O4 O -0.0243(8) 0.0510(3) 0.6398(5) 0.075(2) Uani 0.529(9) 1 d . . P B 1
C55 C -0.0022(14) 0.0192(5) 0.7017(5) 0.077(3) Uani 0.529(9) 1 d . . P B 1
H55A H -0.075419 0.023930 0.728174 0.093 Uiso 0.529(9) 1 calc R U P B 1
H55B H 0.080255 0.031379 0.733634 0.093 Uiso 0.529(9) 1 calc R U P B 1
C56 C 0.008(2) -0.0410(7) 0.6803(9) 0.102(8) Uani 0.529(9) 1 d . . P B 1
H56A H -0.033225 -0.066474 0.711477 0.122 Uiso 0.529(9) 1 calc R U P B 1
H56B H 0.100898 -0.052268 0.683425 0.122 Uiso 0.529(9) 1 calc R U P B 1
C57 C -0.0673(13) -0.0427(5) 0.6012(5) 0.082(4) Uani 0.529(9) 1 d . . P B 1
H57A H -0.138628 -0.071271 0.594195 0.098 Uiso 0.529(9) 1 calc R U P B 1
H57B H -0.008046 -0.049860 0.566603 0.098 Uiso 0.529(9) 1 calc R U P B 1
C58 C -0.1220(12) 0.0193(7) 0.5952(9) 0.095(5) Uani 0.529(9) 1 d . . P B 1
H58A H -0.135523 0.032946 0.544553 0.114 Uiso 0.529(9) 1 calc R U P B 1
H58B H -0.206385 0.021513 0.612453 0.114 Uiso 0.529(9) 1 calc R U P B 1
O4A O -0.0317(11) 0.0291(4) 0.5884(6) 0.089(3) Uani 0.471(9) 1 d . . P B 2
C55A C -0.116(3) 0.0305(9) 0.6490(18) 0.169(14) Uani 0.471(9) 1 d . . P B 2
H55C H -0.077878 0.057079 0.688200 0.202 Uiso 0.471(9) 1 calc R U P B 2
H55D H -0.207443 0.042084 0.629212 0.202 Uiso 0.471(9) 1 calc R U P B 2
C56A C -0.1115(17) -0.0213(9) 0.6725(12) 0.149(11) Uani 0.471(9) 1 d . . P B 2
H56C H -0.182187 -0.044413 0.643533 0.178 Uiso 0.471(9) 1 calc R U P B 2
H56D H -0.120901 -0.022439 0.723882 0.178 Uiso 0.471(9) 1 calc R U P B 2
C57A C 0.022(2) -0.0427(14) 0.6640(14) 0.144(14) Uani 0.471(9) 1 d . . P B 2
H57C H 0.087054 -0.035202 0.708668 0.173 Uiso 0.471(9) 1 calc R U P B 2
H57D H 0.018376 -0.084233 0.655294 0.173 Uiso 0.471(9) 1 calc R U P B 2
C58A C 0.0553(15) -0.0173(6) 0.6108(9) 0.103(6) Uani 0.471(9) 1 d . . P B 2
H58C H 0.052483 -0.044247 0.570103 0.123 Uiso 0.471(9) 1 calc R U P B 2
H58D H 0.146368 -0.003081 0.624918 0.123 Uiso 0.471(9) 1 calc R U P B 2
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'
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
C39 Rh1 C35 38.35(11) . . ?
C39 Rh1 C38 66.42(11) . . ?
C35 Rh1 C38 79.12(11) . . ?
C39 Rh1 C37 79.49(11) . . ?
C35 Rh1 C37 66.10(11) . . ?
C38 Rh1 C37 38.60(12) . . ?
C39 Rh1 C18 120.86(10) . . ?
C35 Rh1 C18 146.95(10) . . ?
C38 Rh1 C18 120.30(10) . . ?
C37 Rh1 C18 145.92(10) . . ?
C39 Rh1 C19 107.84(10) . . ?
C35 Rh1 C19 113.92(10) . . ?
C38 Rh1 C19 152.39(10) . . ?
C37 Rh1 C19 168.44(10) . . ?
C18 Rh1 C19 37.36(9) . . ?
C39 Rh1 C10 154.28(10) . . ?
C35 Rh1 C10 166.62(10) . . ?
C38 Rh1 C10 109.34(10) . . ?
C37 Rh1 C10 113.73(10) . . ?
C18 Rh1 C10 37.32(9) . . ?
C19 Rh1 C10 63.34(9) . . ?
C39 Rh1 C27 127.22(10) . . ?
C35 Rh1 C27 107.99(10) . . ?
C38 Rh1 C27 165.14(11) . . ?
C37 Rh1 C27 131.58(10) . . ?
C18 Rh1 C27 60.47(9) . . ?
C19 Rh1 C27 36.86(8) . . ?
C10 Rh1 C27 61.42(9) . . ?
C39 Rh1 C9 162.11(10) . . ?
C35 Rh1 C9 129.86(10) . . ?
C38 Rh1 C9 130.07(10) . . ?
C37 Rh1 C9 109.21(10) . . ?
C18 Rh1 C9 60.32(9) . . ?
C19 Rh1 C9 61.29(9) . . ?
C10 Rh1 C9 36.78(8) . . ?
C27 Rh1 C9 35.61(8) . . ?
C43 Rh2 C45 66.65(13) . . ?
C43 Rh2 C46 79.24(12) . . ?
C45 Rh2 C46 38.39(12) . . ?
C43 Rh2 C42 38.55(11) . . ?
C45 Rh2 C42 79.51(12) . . ?
C46 Rh2 C42 66.01(11) . . ?
C43 Rh2 C1 120.12(10) . . ?
C45 Rh2 C1 119.94(11) . . ?
C46 Rh2 C1 146.30(10) . . ?
C42 Rh2 C1 146.44(10) . . ?
C43 Rh2 C28 152.88(10) . . ?
C45 Rh2 C28 108.01(11) . . ?
C46 Rh2 C28 113.86(10) . . ?
C42 Rh2 C28 167.99(10) . . ?
C1 Rh2 C28 37.42(9) . . ?
C43 Rh2 C2 108.65(11) . . ?
C45 Rh2 C2 153.18(11) . . ?
C46 Rh2 C2 167.70(11) . . ?
C42 Rh2 C2 114.03(10) . . ?
C1 Rh2 C2 37.51(9) . . ?
C28 Rh2 C2 63.32(9) . . ?
C43 Rh2 C27 164.12(11) . . ?
C45 Rh2 C27 128.12(11) . . ?
C46 Rh2 C27 108.79(10) . . ?
C42 Rh2 C27 131.30(10) . . ?
C1 Rh2 C27 60.51(9) . . ?
C28 Rh2 C27 36.71(8) . . ?
C2 Rh2 C27 61.29(9) . . ?
C43 Rh2 C9 129.12(11) . . ?
C45 Rh2 C9 163.18(11) . . ?
C46 Rh2 C9 131.08(10) . . ?
C42 Rh2 C9 109.27(10) . . ?
C1 Rh2 C9 60.38(9) . . ?
C28 Rh2 C9 61.11(9) . . ?
C2 Rh2 C9 36.63(9) . . ?
C27 Rh2 C9 35.54(8) . . ?
C14 O1 C15 117.7(2) . . ?
C24A O2 C23 126.5(5) . . ?
C24 O2 C23 123.9(5) . . ?
C28 C1 C2 110.7(2) . . ?
C28 C1 Rh2 72.40(14) . . ?
C2 C1 Rh2 72.46(14) . . ?
C28 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
Rh2 C1 H1 124.6 . . ?
C1 C2 C9 106.4(2) . . ?
C1 C2 C3 122.6(2) . . ?
C9 C2 C3 129.7(2) . . ?
C1 C2 Rh2 70.03(14) . . ?
C9 C2 Rh2 77.00(14) . . ?
C3 C2 Rh2 127.68(18) . . ?
C4 C3 C8 118.7(2) . . ?
C4 C3 C2 120.6(2) . . ?
C8 C3 C2 120.6(2) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C27 C9 C2 107.9(2) . . ?
C27 C9 C10 108.0(2) . . ?
C2 C9 C10 144.0(2) . . ?
C27 C9 Rh1 71.90(14) . . ?
C2 C9 Rh1 127.16(17) . . ?
C10 C9 Rh1 66.65(13) . . ?
C27 C9 Rh2 71.81(14) . . ?
C2 C9 Rh2 66.37(13) . . ?
C10 C9 Rh2 125.26(17) . . ?
Rh1 C9 Rh2 143.70(11) . . ?
C18 C10 C9 106.2(2) . . ?
C18 C10 C11 123.3(2) . . ?
C9 C10 C11 129.4(2) . . ?
C18 C10 Rh1 70.30(14) . . ?
C9 C10 Rh1 76.56(14) . . ?
C11 C10 Rh1 127.21(18) . . ?
C12 C11 C17 117.4(2) . . ?
C12 C11 C10 123.3(2) . . ?
C17 C11 C10 119.2(2) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O1 C14 C13 124.3(3) . . ?
O1 C14 C16 116.1(3) . . ?
C13 C14 C16 119.5(3) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C14 C16 H16 120.0 . . ?
C16 C17 C11 121.9(2) . . ?
C16 C17 H17 119.0 . . ?
C11 C17 H17 119.0 . . ?
C10 C18 C19 111.1(2) . . ?
C10 C18 Rh1 72.38(14) . . ?
C19 C18 Rh1 72.33(14) . . ?
C10 C18 H18 124.4 . . ?
C19 C18 H18 124.4 . . ?
Rh1 C18 H18 124.4 . . ?
C18 C19 C27 106.2(2) . . ?
C18 C19 C20 123.2(2) . . ?
C27 C19 C20 129.3(2) . . ?
C18 C19 Rh1 70.32(14) . . ?
C27 C19 Rh1 76.27(14) . . ?
C20 C19 Rh1 127.74(17) . . ?
C26 C20 C21 117.6(2) . . ?
C26 C20 C19 122.4(2) . . ?
C21 C20 C19 119.7(2) . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
O2 C23 C25 120.3(3) . . ?
O2 C23 C22 119.3(3) . . ?
C25 C23 C22 120.3(3) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C24A H24D 109.5 . . ?
O2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
O2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 C26 119.6(3) . . ?
C23 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C20 C26 C25 121.6(3) . . ?
C20 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C9 C27 C28 108.0(2) . . ?
C9 C27 C19 108.0(2) . . ?
C28 C27 C19 144.0(2) . . ?
C9 C27 Rh1 72.49(14) . . ?
C28 C27 Rh1 126.31(17) . . ?
C19 C27 Rh1 66.87(13) . . ?
C9 C27 Rh2 72.65(14) . . ?
C28 C27 Rh2 66.64(13) . . ?
C19 C27 Rh2 124.54(17) . . ?
Rh1 C27 Rh2 145.12(11) . . ?
C1 C28 C27 106.6(2) . . ?
C1 C28 C29 122.4(2) . . ?
C27 C28 C29 129.8(2) . . ?
C1 C28 Rh2 70.18(14) . . ?
C27 C28 Rh2 76.66(14) . . ?
C29 C28 Rh2 127.44(17) . . ?
C30 C29 C34 118.3(2) . . ?
C30 C29 C28 122.5(2) . . ?
C34 C29 C28 119.1(2) . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C39 C35 C36 106.8(2) . . ?
C39 C35 Rh1 70.61(15) . . ?
C36 C35 Rh1 97.72(17) . . ?
C39 C35 H35 122.9 . . ?
C36 C35 H35 122.9 . . ?
Rh1 C35 H35 122.9 . . ?
C35 C36 C37 98.7(2) . . ?
C35 C36 C41 101.5(2) . . ?
C37 C36 C41 101.5(2) . . ?
C35 C36 H36 117.3 . . ?
C37 C36 H36 117.3 . . ?
C41 C36 H36 117.3 . . ?
C38 C37 C36 105.9(3) . . ?
C38 C37 Rh1 70.53(16) . . ?
C36 C37 Rh1 97.40(18) . . ?
C38 C37 H37 123.2 . . ?
C36 C37 H37 123.2 . . ?
Rh1 C37 H37 123.2 . . ?
C37 C38 C40 106.1(2) . . ?
C37 C38 Rh1 70.87(16) . . ?
C40 C38 Rh1 97.49(18) . . ?
C37 C38 H38 123.1 . . ?
C40 C38 H38 123.1 . . ?
Rh1 C38 H38 123.1 . . ?
C35 C39 C40 105.7(2) . . ?
C35 C39 Rh1 71.04(15) . . ?
C40 C39 Rh1 97.76(18) . . ?
C35 C39 H39 123.1 . . ?
C40 C39 H39 123.1 . . ?
Rh1 C39 H39 123.1 . . ?
C38 C40 C41 101.2(2) . . ?
C38 C40 C39 98.3(2) . . ?
C41 C40 C39 101.9(2) . . ?
C38 C40 H40 117.4 . . ?
C41 C40 H40 117.4 . . ?
C39 C40 H40 117.4 . . ?
C40 C41 C36 94.0(2) . . ?
C40 C41 H41A 112.9 . . ?
C36 C41 H41A 112.9 . . ?
C40 C41 H41B 112.9 . . ?
C36 C41 H41B 112.9 . . ?
H41A C41 H41B 110.3 . . ?
C43 C42 C47 105.9(3) . . ?
C43 C42 Rh2 69.88(16) . . ?
C47 C42 Rh2 97.69(17) . . ?
C43 C42 H42 123.3 . . ?
C47 C42 H42 123.3 . . ?
Rh2 C42 H42 123.3 . . ?
C42 C43 C44 106.3(3) . . ?
C42 C43 Rh2 71.57(16) . . ?
C44 C43 Rh2 97.61(19) . . ?
C42 C43 H43 122.9 . . ?
C44 C43 H43 122.9 . . ?
Rh2 C43 H43 122.9 . . ?
C43 C44 C45 98.6(2) . . ?
C43 C44 C48 101.8(3) . . ?
C45 C44 C48 101.5(3) . . ?
C43 C44 H44 117.3 . . ?
C45 C44 H44 117.3 . . ?
C48 C44 H44 117.3 . . ?
C46 C45 C44 105.8(3) . . ?
C46 C45 Rh2 71.41(16) . . ?
C44 C45 Rh2 97.1(2) . . ?
C46 C45 H45 123.2 . . ?
C44 C45 H45 123.2 . . ?
Rh2 C45 H45 123.2 . . ?
C45 C46 C47 106.4(3) . . ?
C45 C46 Rh2 70.20(17) . . ?
C47 C46 Rh2 97.68(17) . . ?
C45 C46 H46 123.0 . . ?
C47 C46 H46 123.0 . . ?
Rh2 C46 H46 123.0 . . ?
C42 C47 C46 98.6(2) . . ?
C42 C47 C48 101.8(2) . . ?
C46 C47 C48 101.4(2) . . ?
C42 C47 H47 117.3 . . ?
C46 C47 H47 117.3 . . ?
C48 C47 H47 117.3 . . ?
C47 C48 C44 93.8(2) . . ?
C47 C48 H48A 113.0 . . ?
C44 C48 H48A 113.0 . . ?
C47 C48 H48B 113.0 . . ?
C44 C48 H48B 113.0 . . ?
H48A C48 H48B 110.4 . . ?
C54 O3 C51 109.8(4) . . ?
O3 C51 C52 105.9(5) . . ?
O3 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O3 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C53 C52 C51 106.5(5) . . ?
C53 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 103.9(5) . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O3 C54 C53 109.0(4) . . ?
O3 C54 H54A 109.9 . . ?
C53 C54 H54A 109.9 . . ?
O3 C54 H54B 109.9 . . ?
C53 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C55 O4 C58 101.7(9) . . ?
O4 C55 C56 107.6(10) . . ?
O4 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O4 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C55 C56 C57 103.7(13) . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
C57 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C56 C57 C58 99.0(11) . . ?
C56 C57 H57A 112.0 . . ?
C58 C57 H57A 112.0 . . ?
C56 C57 H57B 112.0 . . ?
C58 C57 H57B 112.0 . . ?
H57A C57 H57B 109.7 . . ?
O4 C58 C57 104.1(9) . . ?
O4 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O4 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 109.0 . . ?
C58A O4A C55A 102.1(12) . . ?
C56A C55A O4A 103.9(13) . . ?
C56A C55A H55C 111.0 . . ?
O4A C55A H55C 111.0 . . ?
C56A C55A H55D 111.0 . . ?
O4A C55A H55D 111.0 . . ?
H55C C55A H55D 109.0 . . ?
C55A C56A C57A 104.7(17) . . ?
C55A C56A H56C 110.8 . . ?
C57A C56A H56C 110.8 . . ?
C55A C56A H56D 110.8 . . ?
C57A C56A H56D 110.8 . . ?
H56C C56A H56D 108.9 . . ?
C58A C57A C56A 108.5(18) . . ?
C58A C57A H57C 110.0 . . ?
C56A C57A H57C 110.0 . . ?
C58A C57A H57D 110.0 . . ?
C56A C57A H57D 110.0 . . ?
H57C C57A H57D 108.4 . . ?
C57A C58A O4A 110.0(14) . . ?
C57A C58A H58C 109.7 . . ?
O4A C58A H58C 109.7 . . ?
C57A C58A H58D 109.7 . . ?
O4A C58A H58D 109.7 . . ?
H58C C58A H58D 108.2 . . ?
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 C39 2.123(3) . ?
Rh1 C35 2.128(3) . ?
Rh1 C38 2.131(3) . ?
Rh1 C37 2.135(3) . ?
Rh1 C18 2.214(2) . ?
Rh1 C19 2.240(2) . ?
Rh1 C10 2.241(2) . ?
Rh1 C27 2.366(2) . ?
Rh1 C9 2.374(2) . ?
Rh2 C43 2.115(3) . ?
Rh2 C45 2.116(3) . ?
Rh2 C46 2.131(3) . ?
Rh2 C42 2.137(3) . ?
Rh2 C1 2.206(2) . ?
Rh2 C28 2.235(2) . ?
Rh2 C2 2.238(2) . ?
Rh2 C27 2.369(2) . ?
Rh2 C9 2.380(2) . ?
O1 C14 1.368(3) . ?
O1 C15 1.424(4) . ?
O2 C24A 1.298(8) . ?
O2 C24 1.339(8) . ?
O2 C23 1.359(4) . ?
C1 C28 1.425(3) . ?
C1 C2 1.429(4) . ?
C1 H1 1.0000 . ?
C2 C9 1.458(3) . ?
C2 C3 1.484(3) . ?
C3 C4 1.390(4) . ?
C3 C8 1.394(4) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C27 1.450(3) . ?
C9 C10 1.462(3) . ?
C10 C18 1.426(3) . ?
C10 C11 1.471(3) . ?
C11 C12 1.389(4) . ?
C11 C17 1.397(4) . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.391(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.427(3) . ?
C18 H18 1.0000 . ?
C19 C27 1.461(3) . ?
C19 C20 1.476(3) . ?
C20 C26 1.386(4) . ?
C20 C21 1.406(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.386(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.455(3) . ?
C28 C29 1.479(3) . ?
C29 C30 1.389(4) . ?
C29 C34 1.399(4) . ?
C30 C31 1.398(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.396(4) . ?
C35 C36 1.531(4) . ?
C35 H35 1.0000 . ?
C36 C37 1.532(4) . ?
C36 C41 1.544(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.410(4) . ?
C37 H37 1.0000 . ?
C38 C40 1.539(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.541(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.540(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.404(4) . ?
C42 C47 1.529(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.525(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.541(5) . ?
C44 C48 1.541(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.396(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.537(4) . ?
C46 H46 1.0000 . ?
C47 C48 1.539(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O3 C54 1.388(6) . ?
O3 C51 1.397(6) . ?
C51 C52 1.479(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.456(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.484(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C55 1.367(13) . ?
O4 C58 1.403(16) . ?
C55 C56 1.48(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.546(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.560(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O4A C58A 1.429(15) . ?
O4A C55A 1.56(2) . ?
C55A C56A 1.29(2) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.51(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.27(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
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
C28 C1 C2 C9 6.4(3) . . . . ?
Rh2 C1 C2 C9 69.13(17) . . . . ?
C28 C1 C2 C3 174.6(2) . . . . ?
Rh2 C1 C2 C3 -122.7(2) . . . . ?
C28 C1 C2 Rh2 -62.72(18) . . . . ?
C1 C2 C3 C4 45.8(4) . . . . ?
C9 C2 C3 C4 -149.0(3) . . . . ?
Rh2 C2 C3 C4 -43.2(3) . . . . ?
C1 C2 C3 C8 -130.6(3) . . . . ?
C9 C2 C3 C8 34.6(4) . . . . ?
Rh2 C2 C3 C8 140.4(2) . . . . ?
C8 C3 C4 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C4 C3 C8 C7 0.3(4) . . . . ?
C2 C3 C8 C7 176.7(3) . . . . ?
C1 C2 C9 C27 -4.3(3) . . . . ?
C3 C2 C9 C27 -171.4(2) . . . . ?
Rh2 C2 C9 C27 60.01(17) . . . . ?
C1 C2 C9 C10 177.6(3) . . . . ?
C3 C2 C9 C10 10.6(5) . . . . ?
Rh2 C2 C9 C10 -118.0(4) . . . . ?
C1 C2 C9 Rh1 76.2(2) . . . . ?
C3 C2 C9 Rh1 -90.9(3) . . . . ?
Rh2 C2 C9 Rh1 140.55(17) . . . . ?
C1 C2 C9 Rh2 -64.33(16) . . . . ?
C3 C2 C9 Rh2 128.6(3) . . . . ?
C27 C9 C10 C18 -4.2(3) . . . . ?
C2 C9 C10 C18 173.8(3) . . . . ?
Rh1 C9 C10 C18 -64.50(16) . . . . ?
Rh2 C9 C10 C18 75.8(2) . . . . ?
C27 C9 C10 C11 -172.3(2) . . . . ?
C2 C9 C10 C11 5.8(5) . . . . ?
Rh1 C9 C10 C11 127.5(3) . . . . ?
Rh2 C9 C10 C11 -92.2(3) . . . . ?
C27 C9 C10 Rh1 60.26(17) . . . . ?
C2 C9 C10 Rh1 -121.7(4) . . . . ?
Rh2 C9 C10 Rh1 140.34(16) . . . . ?
C18 C10 C11 C12 -139.1(3) . . . . ?
C9 C10 C11 C12 27.1(4) . . . . ?
Rh1 C10 C11 C12 131.3(2) . . . . ?
C18 C10 C11 C17 37.7(4) . . . . ?
C9 C10 C11 C17 -156.0(3) . . . . ?
Rh1 C10 C11 C17 -51.8(3) . . . . ?
C17 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C15 O1 C14 C13 3.6(5) . . . . ?
C15 O1 C14 C16 -176.8(3) . . . . ?
C12 C13 C14 O1 179.8(3) . . . . ?
C12 C13 C14 C16 0.3(5) . . . . ?
O1 C14 C16 C17 -178.7(3) . . . . ?
C13 C14 C16 C17 0.9(5) . . . . ?
C14 C16 C17 C11 -1.2(5) . . . . ?
C12 C11 C17 C16 0.3(4) . . . . ?
C10 C11 C17 C16 -176.7(3) . . . . ?
C9 C10 C18 C19 6.5(3) . . . . ?
C11 C10 C18 C19 175.4(2) . . . . ?
Rh1 C10 C18 C19 -62.33(18) . . . . ?
C9 C10 C18 Rh1 68.82(17) . . . . ?
C11 C10 C18 Rh1 -122.2(2) . . . . ?
C10 C18 C19 C27 -6.1(3) . . . . ?
Rh1 C18 C19 C27 -68.48(16) . . . . ?
C10 C18 C19 C20 -174.8(2) . . . . ?
Rh1 C18 C19 C20 122.9(2) . . . . ?
C10 C18 C19 Rh1 62.36(18) . . . . ?
C18 C19 C20 C26 137.6(3) . . . . ?
C27 C19 C20 C26 -28.2(4) . . . . ?
Rh1 C19 C20 C26 -132.5(2) . . . . ?
C18 C19 C20 C21 -36.6(4) . . . . ?
C27 C19 C20 C21 157.6(2) . . . . ?
Rh1 C19 C20 C21 53.3(3) . . . . ?
C26 C20 C21 C22 0.8(4) . . . . ?
C19 C20 C21 C22 175.3(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C24A O2 C23 C25 7.0(8) . . . . ?
C24 O2 C23 C25 152.5(6) . . . . ?
C24A O2 C23 C22 -172.5(7) . . . . ?
C24 O2 C23 C22 -27.0(8) . . . . ?
C21 C22 C23 O2 177.6(3) . . . . ?
C21 C22 C23 C25 -1.9(5) . . . . ?
O2 C23 C25 C26 -178.3(3) . . . . ?
C22 C23 C25 C26 1.3(4) . . . . ?
C21 C20 C26 C25 -1.5(4) . . . . ?
C19 C20 C26 C25 -175.8(2) . . . . ?
C23 C25 C26 C20 0.5(4) . . . . ?
C2 C9 C27 C28 0.8(3) . . . . ?
C10 C9 C27 C28 179.6(2) . . . . ?
Rh1 C9 C27 C28 -123.40(18) . . . . ?
Rh2 C9 C27 C28 57.44(17) . . . . ?
C2 C9 C27 C19 -178.18(19) . . . . ?
C10 C9 C27 C19 0.6(3) . . . . ?
Rh1 C9 C27 C19 57.62(16) . . . . ?
Rh2 C9 C27 C19 -121.54(18) . . . . ?
C2 C9 C27 Rh1 124.21(18) . . . . ?
C10 C9 C27 Rh1 -57.01(17) . . . . ?
Rh2 C9 C27 Rh1 -179.16(9) . . . . ?
C2 C9 C27 Rh2 -56.64(17) . . . . ?
C10 C9 C27 Rh2 122.15(18) . . . . ?
Rh1 C9 C27 Rh2 179.16(9) . . . . ?
C18 C19 C27 C9 3.2(3) . . . . ?
C20 C19 C27 C9 170.9(2) . . . . ?
Rh1 C19 C27 C9 -61.14(17) . . . . ?
C18 C19 C27 C28 -175.1(3) . . . . ?
C20 C19 C27 C28 -7.4(5) . . . . ?
Rh1 C19 C27 C28 120.5(4) . . . . ?
C18 C19 C27 Rh1 64.39(16) . . . . ?
C20 C19 C27 Rh1 -127.9(3) . . . . ?
C18 C19 C27 Rh2 -77.7(2) . . . . ?
C20 C19 C27 Rh2 90.0(3) . . . . ?
Rh1 C19 C27 Rh2 -142.09(16) . . . . ?
C2 C1 C28 C27 -5.9(3) . . . . ?
Rh2 C1 C28 C27 -68.68(17) . . . . ?
C2 C1 C28 C29 -174.8(2) . . . . ?
Rh2 C1 C28 C29 122.5(2) . . . . ?
C2 C1 C28 Rh2 62.75(18) . . . . ?
C9 C27 C28 C1 3.0(3) . . . . ?
C19 C27 C28 C1 -178.6(3) . . . . ?
Rh1 C27 C28 C1 -78.1(2) . . . . ?
Rh2 C27 C28 C1 64.25(16) . . . . ?
C9 C27 C28 C29 170.8(2) . . . . ?
C19 C27 C28 C29 -10.9(5) . . . . ?
Rh1 C27 C28 C29 89.7(3) . . . . ?
Rh2 C27 C28 C29 -128.0(3) . . . . ?
C9 C27 C28 Rh2 -61.21(17) . . . . ?
C19 C27 C28 Rh2 117.1(4) . . . . ?
Rh1 C27 C28 Rh2 -142.33(17) . . . . ?
C1 C28 C29 C30 134.6(3) . . . . ?
C27 C28 C29 C30 -31.4(4) . . . . ?
Rh2 C28 C29 C30 -136.5(2) . . . . ?
C1 C28 C29 C34 -41.6(4) . . . . ?
C27 C28 C29 C34 152.3(3) . . . . ?
Rh2 C28 C29 C34 47.3(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C28 C29 C30 C31 -176.3(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C30 C29 C34 C33 0.0(4) . . . . ?
C28 C29 C34 C33 176.4(2) . . . . ?
C39 C35 C36 C37 -70.3(3) . . . . ?
Rh1 C35 C36 C37 1.7(2) . . . . ?
C39 C35 C36 C41 33.4(3) . . . . ?
Rh1 C35 C36 C41 105.4(2) . . . . ?
C35 C36 C37 C38 70.1(3) . . . . ?
C41 C36 C37 C38 -33.6(3) . . . . ?
C35 C36 C37 Rh1 -1.7(2) . . . . ?
C41 C36 C37 Rh1 -105.4(2) . . . . ?
C36 C37 C38 C40 0.1(3) . . . . ?
Rh1 C37 C38 C40 92.49(19) . . . . ?
C36 C37 C38 Rh1 -92.38(19) . . . . ?
C36 C35 C39 C40 -0.5(3) . . . . ?
Rh1 C35 C39 C40 -92.96(19) . . . . ?
C36 C35 C39 Rh1 92.44(19) . . . . ?
C37 C38 C40 C41 33.5(3) . . . . ?
Rh1 C38 C40 C41 105.7(2) . . . . ?
C37 C38 C40 C39 -70.5(3) . . . . ?
Rh1 C38 C40 C39 1.7(2) . . . . ?
C35 C39 C40 C38 70.7(3) . . . . ?
Rh1 C39 C40 C38 -1.7(2) . . . . ?
C35 C39 C40 C41 -32.7(3) . . . . ?
Rh1 C39 C40 C41 -105.1(2) . . . . ?
C38 C40 C41 C36 -51.0(3) . . . . ?
C39 C40 C41 C36 50.1(3) . . . . ?
C35 C36 C41 C40 -50.2(3) . . . . ?
C37 C36 C41 C40 51.3(3) . . . . ?
C47 C42 C43 C44 0.2(3) . . . . ?
Rh2 C42 C43 C44 92.8(2) . . . . ?
C47 C42 C43 Rh2 -92.53(19) . . . . ?
C42 C43 C44 C45 -70.7(3) . . . . ?
Rh2 C43 C44 C45 2.3(2) . . . . ?
C42 C43 C44 C48 33.0(3) . . . . ?
Rh2 C43 C44 C48 106.0(2) . . . . ?
C43 C44 C45 C46 70.3(3) . . . . ?
C48 C44 C45 C46 -33.6(3) . . . . ?
C43 C44 C45 Rh2 -2.3(2) . . . . ?
C48 C44 C45 Rh2 -106.3(2) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
Rh2 C45 C46 C47 92.4(2) . . . . ?
C44 C45 C46 Rh2 -92.3(2) . . . . ?
C43 C42 C47 C46 70.2(3) . . . . ?
Rh2 C42 C47 C46 -1.0(2) . . . . ?
C43 C42 C47 C48 -33.4(3) . . . . ?
Rh2 C42 C47 C48 -104.6(2) . . . . ?
C45 C46 C47 C42 -70.5(3) . . . . ?
Rh2 C46 C47 C42 1.0(2) . . . . ?
C45 C46 C47 C48 33.5(3) . . . . ?
Rh2 C46 C47 C48 105.0(2) . . . . ?
C42 C47 C48 C44 50.5(3) . . . . ?
C46 C47 C48 C44 -50.9(3) . . . . ?
C43 C44 C48 C47 -50.3(3) . . . . ?
C45 C44 C48 C47 51.1(3) . . . . ?
C54 O3 C51 C52 -17.7(8) . . . . ?
O3 C51 C52 C53 22.8(8) . . . . ?
C51 C52 C53 C54 -18.7(9) . . . . ?
C51 O3 C54 C53 5.9(8) . . . . ?
C52 C53 C54 O3 8.5(8) . . . . ?
C58 O4 C55 C56 45.6(17) . . . . ?
O4 C55 C56 C57 -23.2(19) . . . . ?
C55 C56 C57 C58 -6.2(17) . . . . ?
C55 O4 C58 C57 -48.9(14) . . . . ?
C56 C57 C58 O4 32.9(16) . . . . ?
C58A O4A C55A C56A -26(3) . . . . ?
O4A C55A C56A C57A 32(3) . . . . ?
C55A C56A C57A C58A -30(4) . . . . ?
C56A C57A C58A O4A 11(3) . . . . ?
C55A O4A C58A C57A 8(3) . . . . ?
