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#$Date: 2024-04-05 02:23:14 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715301.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_7715301
loop_
_publ_author_name
'Sanderson, Hugh J.'
'Kociok-Köhn, Gabriele'
'McMullin, Claire L.'
'Hintermair, Ulrich'
_publ_section_title
;
 Twinned versus linked organometallics - bimetallic "half-baguette"
 pentalenide complexes of Rh(I).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5881
_journal_page_last               5899
_journal_paper_doi               10.1039/d3dt04325h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H22 O4 Rh2'
_chemical_formula_sum            'C36 H22 O4 Rh2'
_chemical_formula_weight         724.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-20 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7600(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7037(2)
_cell_length_b                   10.34448(16)
_cell_length_c                   22.6879(4)
_cell_measurement_reflns_used    23287
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6770
_cell_measurement_theta_min      3.7630
_cell_volume                     2895.92(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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-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_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.264
_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.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+2.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6106
_reflns_number_total             6633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04325h2.cif
_cod_data_source_block           s22uh4
_cod_depositor_comments
'Adding full bibliography for 7715294--7715303.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715301
_shelx_shelxl_version_number     2018/3
_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   0.606
_shelx_estimated_absorpt_t_max   0.901
_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
;
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'
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 . . . . .
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'
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_
_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_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_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) . . . . ?
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
