#------------------------------------------------------------------------------ #$Date: 2020-11-06 13:59:22 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258796 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705218.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_7705218 loop_ _publ_author_name 'Kataoka, Yusuke' 'Kohara, Yoshihiro' 'Yano, Natsumi' 'Kawamoto, Tatsuya' _publ_section_title ; Unique vapochromism of a paddlewheel-type dirhodium complex accompanied by dynamic structural and phase transitions. ; _journal_issue 41 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 14373 _journal_page_last 14377 _journal_paper_doi 10.1039/d0dt02672g _journal_volume 49 _journal_year 2020 _chemical_formula_sum 'C24 H44 O8 Rh2' _chemical_formula_weight 666.41 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-07-23 deposited with the CCDC. 2020-08-19 downloaded from the CCDC. ; _cell_angle_alpha 81.037(4) _cell_angle_beta 84.396(4) _cell_angle_gamma 77.057(4) _cell_formula_units_Z 1 _cell_length_a 5.2013(3) _cell_length_b 8.4703(4) _cell_length_c 16.6563(7) _cell_measurement_reflns_used 5260 _cell_measurement_temperature 150 _cell_measurement_theta_max 31.34 _cell_measurement_theta_min 2.62 _cell_volume 704.94(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'CrystalStructure 4.3 (Rigaku, 2018)' _computing_publication_material 'CrystalStructure 4.3 (Rigaku, 2018)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0179 _diffrn_reflns_av_unetI/netI 0.0221 _diffrn_reflns_Laue_measured_fraction_full 0.962 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 4243 _diffrn_reflns_point_group_measured_fraction_full 0.962 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 24.244 _diffrn_reflns_theta_max 24.244 _diffrn_reflns_theta_min 3.723 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 1.212 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73656 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Green _exptl_crystal_density_diffrn 1.570 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Chip _exptl_crystal_F_000 342 _exptl_crystal_size_max 0.1200 _exptl_crystal_size_mid 0.0400 _exptl_crystal_size_min 0.0100 _refine_diff_density_max 0.484 _refine_diff_density_min -1.285 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 154 _refine_ls_number_reflns 2184 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.184 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0232 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.0757 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2069 _reflns_number_total 2184 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02672g2.cif _cod_data_source_block '[Rh2(HC)4]n' _cod_depositor_comments 'Adding full bibliography for 7705218--7705220.cif.' _cod_database_code 7705218 _shelx_shelxl_version_number 2014/7 _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_res_file ; shelxl.res created by SHELXL-2014/7 TITL xcalibur CELL 0.71075 5.20130 8.47030 16.65630 81.03700 84.39600 77.05700 ZERR 1 0.00030 0.00040 0.00070 0.00400 0.00400 0.00400 LATT 1 SFAC C H O RH UNIT 24 44 8 2 SHEL 7.406989 0.865248 L.S. 15 FMAP 2 PLAN 25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -123.0 ACTA WGHT 0.052700 FVAR 2.07079 RH1 4 0.287303 0.007932 0.033927 11.00000 0.00747 0.02059 = 0.02633 -0.00912 -0.00090 -0.00226 O1 3 0.154873 -0.022445 -0.073062 11.00000 0.00656 0.02253 = 0.03150 -0.00793 -0.00028 -0.00165 O2 3 0.444310 0.038336 0.136964 11.00000 0.01276 0.03389 = 0.02569 -0.01088 0.00070 -0.00544 O3 3 0.214234 0.252153 -0.002736 11.00000 0.01405 0.01880 = 0.03738 -0.00901 0.00004 -0.00172 O4 3 0.383320 -0.238656 0.068846 11.00000 0.01189 0.02119 = 0.03556 -0.00617 -0.00011 -0.00286 C1 1 0.313160 -0.036536 -0.135744 11.00000 0.01391 0.01655 = 0.02838 -0.00765 -0.00228 -0.00169 C2 1 0.194978 -0.046362 -0.212834 11.00000 0.01757 0.03345 = 0.03147 -0.00893 -0.00359 -0.00659 AFIX 23 H2A 2 0.104314 0.062726 -0.234542 11.00000 -1.20000 H2B 2 0.063311 -0.112994 -0.199663 11.00000 -1.20000 AFIX 0 C3 1 0.388554 -0.115959 -0.278493 11.00000 0.02763 0.04306 = 0.03255 -0.01208 -0.00409 -0.00381 AFIX 23 H3A 2 0.483712 -0.223943 -0.256841 11.00000 -1.20000 H3B 2 0.516372 -0.047154 -0.293828 11.00000 -1.20000 AFIX 0 C4 1 0.255801 -0.128457 -0.353871 11.00000 0.03323 0.04481 = 0.03367 -0.01287 -0.00601 -0.00531 AFIX 23 H4A 2 0.116970 -0.188805 -0.337413 11.00000 -1.20000 H4B 2 0.172998 -0.019137 -0.377725 11.00000 -1.20000 AFIX 0 C5 1 0.438973 -0.210445 -0.418176 11.00000 0.04991 0.08466 = 0.03701 -0.02266 -0.00121 -0.00351 AFIX 23 H5A 2 0.580669 -0.152017 -0.433599 11.00000 -1.20000 H5B 2 0.517807 -0.320951 -0.394870 11.00000 -1.20000 AFIX 0 C6 1 0.307071 -0.218009 -0.493704 11.00000 0.07390 0.09633 = 0.03906 -0.02969 -0.00536 -0.00587 AFIX 33 H6A 2 0.435327 -0.271547 -0.531651 11.00000 -1.20000 H6B 2 0.169457 -0.278224 -0.479400 11.00000 -1.20000 H6C 2 0.232398 -0.109074 -0.518178 11.00000 -1.20000 AFIX 0 C7 1 0.385622 0.314492 -0.048166 11.00000 0.01536 0.02700 = 0.02996 -0.01343 -0.00495 -0.00513 C8 1 0.299517 0.491151 -0.082589 11.00000 0.01968 0.02499 = 0.03896 -0.00655 -0.00183 -0.00477 AFIX 23 H8A 2 0.449543 0.531074 -0.110778 11.00000 -1.20000 H8B 2 0.232006 0.555442 -0.038762 11.00000 -1.20000 AFIX 0 C9 1 0.083364 0.510279 -0.142085 11.00000 0.02134 0.02871 = 0.04231 -0.00565 -0.00572 -0.00187 AFIX 23 H9A 2 -0.055505 0.457575 -0.115162 11.00000 -1.20000 H9B 2 0.006607 0.625674 -0.155936 11.00000 -1.20000 AFIX 0 C10 1 0.183848 0.437910 -0.219842 11.00000 0.03375 0.03641 = 0.04192 -0.00629 -0.00570 -0.00193 AFIX 23 H10A 2 0.310903 0.497320 -0.249429 11.00000 -1.20000 H10B 2 0.274554 0.325000 -0.205982 11.00000 -1.20000 AFIX 0 C11 1 -0.035182 0.444200 -0.274291 11.00000 0.05088 0.05465 = 0.05523 -0.01609 -0.01925 0.00000 AFIX 23 H11A 2 -0.136431 0.555696 -0.283646 11.00000 -1.20000 H11B 2 -0.153089 0.376388 -0.246395 11.00000 -1.20000 AFIX 0 C12 1 0.063926 0.386643 -0.356499 11.00000 0.09770 0.07118 = 0.05810 -0.02159 -0.02575 -0.00609 AFIX 33 H12A 2 -0.084080 0.393572 -0.388059 11.00000 -1.20000 H12B 2 0.177390 0.454821 -0.385175 11.00000 -1.20000 H12C 2 0.160720 0.275383 -0.347898 11.00000 -1.20000 AFIX 0 HKLF 4 REM xcalibur REM R1 = 0.0232 for 2069 Fo > 4sig(Fo) and 0.0260 for all 2184 data REM 154 parameters refined using 0 restraints END WGHT 0.0527 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z HTAB C8 O3_$1 REM Highest difference peak 0.484, deepest hole -1.285, 1-sigma level 0.156 Q1 1 0.2770 -0.0594 -0.1740 11.00000 0.05 0.48 Q2 1 0.4086 0.0190 0.1608 11.00000 0.05 0.45 Q3 1 0.1743 -0.1146 -0.1852 11.00000 0.05 0.40 Q4 1 0.4024 0.0695 0.0350 11.00000 0.05 0.39 Q5 1 0.4004 -0.0133 -0.1462 11.00000 0.05 0.38 Q6 1 0.4375 -0.0996 -0.1283 11.00000 0.05 0.35 Q7 1 0.3046 0.1777 -0.1580 11.00000 0.05 0.35 Q8 1 0.6705 -0.1138 -0.5039 11.00000 0.05 0.35 Q9 1 0.1991 0.5043 -0.1172 11.00000 0.05 0.34 Q10 1 -0.1513 0.2993 -0.2049 11.00000 0.05 0.34 Q11 1 0.1045 0.5286 -0.1790 11.00000 0.05 0.33 Q12 1 0.2593 -0.3440 -0.4882 11.00000 0.05 0.32 Q13 1 0.0352 -0.0320 -0.2038 11.00000 0.05 0.32 Q14 1 0.6386 -0.4848 -0.4819 11.00000 0.05 0.32 Q15 1 0.2330 0.1229 -0.1935 11.00000 0.05 0.31 Q16 1 -0.1664 -0.3522 -0.4802 11.00000 0.05 0.31 Q17 1 0.5062 -0.2964 -0.1840 11.00000 0.05 0.31 Q18 1 0.6483 -0.4068 -0.5067 11.00000 0.05 0.31 Q19 1 0.3697 0.3756 -0.2206 11.00000 0.05 0.30 Q20 1 -0.2615 0.7299 -0.1586 11.00000 0.05 0.30 Q21 1 0.4900 0.2995 -0.1650 11.00000 0.05 0.30 Q22 1 -0.1641 0.0764 -0.1620 11.00000 0.05 0.30 Q23 1 0.2687 -0.0368 0.0889 11.00000 0.05 0.29 Q24 1 0.1690 -0.0610 0.0390 11.00000 0.05 0.29 Q25 1 0.5363 0.6200 -0.1363 11.00000 0.05 0.29 ; _shelx_res_checksum 7718 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.28730(4) 0.00793(2) 0.03393(2) 0.01762(13) Uani 1 1 d . . . . . O1 O 0.1549(4) -0.0224(2) -0.07306(13) 0.0200(5) Uani 1 1 d . . . . . O2 O 0.4443(4) 0.0383(3) 0.13696(13) 0.0234(5) Uani 1 1 d . . . . . O3 O 0.2142(4) 0.2522(2) -0.00274(13) 0.0232(5) Uani 1 1 d . . . . . O4 O 0.3833(4) -0.2387(2) 0.06885(13) 0.0228(5) Uani 1 1 d . . . . . C1 C 0.3132(6) -0.0365(3) -0.13574(17) 0.0193(6) Uani 1 1 d . . . . . C2 C 0.1950(6) -0.0464(4) -0.21283(18) 0.0267(7) Uani 1 1 d . . . . . H2A H 0.1043 0.0627 -0.2345 0.032 Uiso 1 1 calc R U . . . H2B H 0.0633 -0.1130 -0.1997 0.032 Uiso 1 1 calc R U . . . C3 C 0.3886(7) -0.1160(4) -0.2785(2) 0.0341(8) Uani 1 1 d . . . . . H3A H 0.4837 -0.2239 -0.2568 0.041 Uiso 1 1 calc R U . . . H3B H 0.5164 -0.0472 -0.2938 0.041 Uiso 1 1 calc R U . . . C4 C 0.2558(7) -0.1285(4) -0.3539(2) 0.0366(8) Uani 1 1 d . . . . . H4A H 0.1170 -0.1888 -0.3374 0.044 Uiso 1 1 calc R U . . . H4B H 0.1730 -0.0191 -0.3777 0.044 Uiso 1 1 calc R U . . . C5 C 0.4390(9) -0.2104(6) -0.4182(2) 0.0575(11) Uani 1 1 d . . . . . H5A H 0.5807 -0.1520 -0.4336 0.069 Uiso 1 1 calc R U . . . H5B H 0.5178 -0.3210 -0.3949 0.069 Uiso 1 1 calc R U . . . C6 C 0.3071(10) -0.2180(6) -0.4937(3) 0.0694(14) Uani 1 1 d . . . . . H6A H 0.4353 -0.2715 -0.5317 0.083 Uiso 1 1 calc R U . . . H6B H 0.1695 -0.2782 -0.4794 0.083 Uiso 1 1 calc R U . . . H6C H 0.2324 -0.1091 -0.5182 0.083 Uiso 1 1 calc R U . . . C7 C 0.3856(6) 0.3145(3) -0.04817(18) 0.0227(6) Uani 1 1 d . . . . . C8 C 0.2995(6) 0.4912(3) -0.0826(2) 0.0276(7) Uani 1 1 d . . . . . H8A H 0.4495 0.5311 -0.1108 0.033 Uiso 1 1 calc R U . . . H8B H 0.2320 0.5554 -0.0388 0.033 Uiso 1 1 calc R U . . . C9 C 0.0834(6) 0.5103(4) -0.1421(2) 0.0310(7) Uani 1 1 d . . . . . H9A H -0.0555 0.4576 -0.1152 0.037 Uiso 1 1 calc R U . . . H9B H 0.0066 0.6257 -0.1559 0.037 Uiso 1 1 calc R U . . . C10 C 0.1838(7) 0.4379(4) -0.2198(2) 0.0379(8) Uani 1 1 d . . . . . H10A H 0.3109 0.4973 -0.2494 0.046 Uiso 1 1 calc R U . . . H10B H 0.2746 0.3250 -0.2060 0.046 Uiso 1 1 calc R U . . . C11 C -0.0352(9) 0.4442(5) -0.2743(2) 0.0534(11) Uani 1 1 d . . . . . H11A H -0.1364 0.5557 -0.2836 0.064 Uiso 1 1 calc R U . . . H11B H -0.1531 0.3764 -0.2464 0.064 Uiso 1 1 calc R U . . . C12 C 0.0639(12) 0.3866(6) -0.3565(3) 0.0748(15) Uani 1 1 d . . . . . H12A H -0.0841 0.3936 -0.3881 0.090 Uiso 1 1 calc R U . . . H12B H 0.1774 0.4548 -0.3852 0.090 Uiso 1 1 calc R U . . . H12C H 0.1607 0.2754 -0.3479 0.090 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.00747(18) 0.02059(18) 0.02633(18) -0.00912(11) -0.00090(11) -0.00226(10) O1 0.0066(10) 0.0225(11) 0.0315(11) -0.0079(9) -0.0003(9) -0.0017(8) O2 0.0128(12) 0.0339(12) 0.0257(11) -0.0109(9) 0.0007(8) -0.0054(9) O3 0.0140(11) 0.0188(10) 0.0374(12) -0.0090(9) 0.0000(9) -0.0017(8) O4 0.0119(11) 0.0212(10) 0.0356(12) -0.0062(9) -0.0001(9) -0.0029(8) C1 0.0139(16) 0.0166(14) 0.0284(16) -0.0077(11) -0.0023(12) -0.0017(11) C2 0.0176(16) 0.0335(17) 0.0315(17) -0.0089(13) -0.0036(13) -0.0066(13) C3 0.0276(18) 0.0431(19) 0.0325(18) -0.0121(15) -0.0041(14) -0.0038(15) C4 0.033(2) 0.045(2) 0.0337(18) -0.0129(15) -0.0060(15) -0.0053(16) C5 0.050(3) 0.085(3) 0.037(2) -0.023(2) -0.0012(19) -0.004(2) C6 0.074(3) 0.096(4) 0.039(2) -0.030(2) -0.005(2) -0.006(3) C7 0.0154(16) 0.0270(15) 0.0300(16) -0.0134(12) -0.0050(12) -0.0051(12) C8 0.0197(16) 0.0250(16) 0.0390(18) -0.0065(13) -0.0018(13) -0.0048(13) C9 0.0213(17) 0.0287(16) 0.0423(19) -0.0057(14) -0.0057(14) -0.0019(13) C10 0.034(2) 0.0364(18) 0.042(2) -0.0063(15) -0.0057(16) -0.0019(15) C11 0.051(3) 0.055(2) 0.055(2) -0.016(2) -0.019(2) 0.0000(19) C12 0.098(4) 0.071(3) 0.058(3) -0.022(2) -0.026(3) -0.006(3) 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_ _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 O3 Rh1 O4 176.70(7) . . ? O3 Rh1 O1 88.92(8) . . ? O4 Rh1 O1 91.64(8) . . ? O3 Rh1 O2 90.73(9) . . ? O4 Rh1 O2 88.49(8) . . ? O1 Rh1 O2 176.13(7) . . ? O3 Rh1 O1 90.42(8) . 2 ? O4 Rh1 O1 92.88(8) . 2 ? O1 Rh1 O1 80.24(9) . 2 ? O2 Rh1 O1 103.62(8) . 2 ? O3 Rh1 Rh1 88.01(6) . 2_655 ? O4 Rh1 Rh1 88.76(6) . 2_655 ? O1 Rh1 Rh1 87.74(6) . 2_655 ? O2 Rh1 Rh1 88.40(6) . 2_655 ? O1 Rh1 Rh1 167.90(6) 2 2_655 ? C1 O1 Rh1 120.02(18) . . ? C1 O1 Rh1 140.16(19) . 2 ? Rh1 O1 Rh1 99.76(9) . 2 ? C1 O2 Rh1 119.52(19) 2_655 . ? C7 O3 Rh1 119.59(19) . . ? C7 O4 Rh1 117.87(19) 2_655 . ? O2 C1 O1 124.3(3) 2_655 . ? O2 C1 C2 119.4(3) 2_655 . ? O1 C1 C2 116.3(3) . . ? C1 C2 C3 115.4(3) . . ? C1 C2 H2A 108.4 . . ? C3 C2 H2A 108.4 . . ? C1 C2 H2B 108.4 . . ? C3 C2 H2B 108.4 . . ? H2A C2 H2B 107.5 . . ? C2 C3 C4 112.9(3) . . ? C2 C3 H3A 109.0 . . ? C4 C3 H3A 109.0 . . ? C2 C3 H3B 109.0 . . ? C4 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? C5 C4 C3 114.6(3) . . ? C5 C4 H4A 108.6 . . ? C3 C4 H4A 108.6 . . ? C5 C4 H4B 108.6 . . ? C3 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? C6 C5 C4 114.2(4) . . ? C6 C5 H5A 108.7 . . ? C4 C5 H5A 108.7 . . ? C6 C5 H5B 108.7 . . ? C4 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O3 C7 O4 125.5(3) . 2_655 ? O3 C7 C8 115.9(3) . . ? O4 C7 C8 118.5(3) 2_655 . ? C7 C8 C9 109.8(2) . . ? C7 C8 H8A 109.7 . . ? C9 C8 H8A 109.7 . . ? C7 C8 H8B 109.7 . . ? C9 C8 H8B 109.7 . . ? H8A C8 H8B 108.2 . . ? C10 C9 C8 113.4(3) . . ? C10 C9 H9A 108.9 . . ? C8 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? C8 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? C11 C10 C9 112.7(3) . . ? C11 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? C11 C10 H10B 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.8 . . ? C10 C11 C12 113.6(4) . . ? C10 C11 H11A 108.9 . . ? C12 C11 H11A 108.9 . . ? C10 C11 H11B 108.9 . . ? C12 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 O3 2.024(2) . ? Rh1 O4 2.040(2) . ? Rh1 O1 2.044(2) . ? Rh1 O2 2.046(2) . ? Rh1 O1 2.310(2) 2 ? Rh1 Rh1 2.3700(4) 2_655 ? O1 C1 1.268(4) . ? O1 Rh1 2.310(2) 2 ? O2 C1 1.256(4) 2_655 ? O3 C7 1.265(4) . ? O4 C7 1.272(4) 2_655 ? C1 O2 1.256(4) 2_655 ? C1 C2 1.498(4) . ? C2 C3 1.509(4) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.519(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.508(5) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.507(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 O4 1.272(4) 2_655 ? C7 C8 1.500(4) . ? C8 C9 1.536(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.516(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.511(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.528(6) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? 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 Rh1 O1 C1 O2 2.3(4) . . . 2_655 ? Rh1 O1 C1 O2 178.90(16) 2 . . 2_655 ? Rh1 O1 C1 C2 -175.80(18) . . . . ? Rh1 O1 C1 C2 0.8(4) 2 . . . ? O2 C1 C2 C3 20.6(4) 2_655 . . . ? O1 C1 C2 C3 -161.2(3) . . . . ? C1 C2 C3 C4 177.9(3) . . . . ? C2 C3 C4 C5 -175.1(3) . . . . ? C3 C4 C5 C6 -178.4(3) . . . . ? Rh1 O3 C7 O4 -6.1(4) . . . 2_655 ? Rh1 O3 C7 C8 171.10(18) . . . . ? O3 C7 C8 C9 -66.3(3) . . . . ? O4 C7 C8 C9 111.1(3) 2_655 . . . ? C7 C8 C9 C10 -69.2(3) . . . . ? C8 C9 C10 C11 174.9(3) . . . . ? C9 C10 C11 C12 174.6(4) . . . . ?