#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:42:38 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707426.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_7707426
loop_
_publ_author_name
'Mészáros, János P'
'Pape, Veronika F. S.'
'Szakács, Gergely'
'Németi, Gábor'
'Dénes, Márk'
'Holczbauer, Tamás'
'May, Nóra V'
'Enyedy, Éva A'
_publ_section_title
;
 Half-sandwich organometallic Ru and Rh complexes of (N,N) donor
 compounds: effect of ligand methylation on solution speciation and
 anticancer activity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8218
_journal_page_last               8231
_journal_paper_doi               10.1039/d1dt00808k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H27 Cl N2 Rh, C F3 O3 S'
_chemical_formula_sum            'C25 H27 Cl F3 N2 O3 Rh S'
_chemical_formula_weight         630.91
_chemical_name_systematic
'Chloro-(η5-pentamethylcyclopentadienyl)-( 2,9-dimethyl-1,10-phenanthroline)- rhodium(III) trifluoromethanesulfonate ''
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.586(7)
_cell_angle_beta                 95.655(7)
_cell_angle_gamma                102.341(7)
_cell_formula_units_Z            4
_cell_length_a                   8.1852(8)
_cell_length_b                   12.2115(11)
_cell_length_c                   26.231(3)
_cell_measurement_reflns_used    39487
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      25.380
_cell_measurement_theta_min      3.085
_cell_volume                     2529.9(5)
_computing_cell_refinement
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      128(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         3.084
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.174
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0854
_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/[σ²(Fo²)+(0.0402P)²+54.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7039
_reflns_number_total             9213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00808k2.cif
_cod_data_source_block           VI_RhCpneoCl_CF3SO3
_cod_depositor_comments
'Adding full bibliography for 7707424--7707429.cif.'
_cod_original_cell_volume        2529.9(4)
_cod_database_code               7707426
_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.
;
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
Rh2 Rh 0.43496(12) 0.76047(8) 0.09618(4) 0.0236(2) Uani 1 1 d . . . . .
Rh1 Rh 0.35598(12) 0.20925(8) 0.39907(4) 0.0251(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6951(4) 0.7474(3) 0.06473(13) 0.0348(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6491(4) 0.2259(3) 0.42510(13) 0.0383(8) Uani 1 1 d . . . . .
S1 S 0.8337(5) 0.8228(3) 0.34169(13) 0.0378(8) Uani 1 1 d . . . . .
S2 S 0.0849(5) 0.3360(3) 0.16978(14) 0.0405(8) Uani 1 1 d . . . . .
N1 N 0.3369(12) 0.3213(8) 0.4642(4) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.5194(12) 0.9349(8) 0.1243(4) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.3590(12) 0.8424(8) 0.0324(4) 0.024(2) Uani 1 1 d . . . . .
F5 F 0.0038(14) 0.4106(8) 0.2593(3) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.4008(13) 0.3687(9) 0.3709(4) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.6624(13) 0.7612(9) 0.3362(4) 0.051(3) Uani 1 1 d . . . . .
O5 O -0.0077(14) 0.2257(9) 0.1772(4) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.4220(15) 0.9970(10) 0.0989(5) 0.027(3) Uani 1 1 d . . . . .
F4 F 0.0614(15) 0.5381(8) 0.2084(4) 0.074(3) Uani 1 1 d . . . . .
O6 O 0.2576(13) 0.3649(10) 0.1907(5) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.3270(17) 0.4412(11) 0.3990(5) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.2961(15) 0.4174(10) 0.4492(4) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.9235(14) 0.8344(9) 0.3918(4) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.3375(16) 0.3068(10) 0.5141(5) 0.029(3) Uani 1 1 d . . . . .
F6 F -0.1719(13) 0.4150(10) 0.1944(5) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.3388(14) 0.9476(10) 0.0498(4) 0.023(2) Uani 1 1 d . . . . .
C19 C 0.1167(16) 0.0938(11) 0.4059(5) 0.033(3) Uani 1 1 d . . . . .
O3 O 0.8614(16) 0.9224(9) 0.3157(4) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.1928(15) 0.6448(11) 0.0915(5) 0.030(3) Uani 1 1 d . . . . .
F3 F 0.8724(16) 0.7134(11) 0.2551(4) 0.085(4) Uani 1 1 d . . . . .
O4 O 0.0483(16) 0.3687(10) 0.1192(4) 0.060(3) Uani 1 1 d . . . . .
F2 F 1.0999(13) 0.7700(12) 0.3078(5) 0.084(4) Uani 1 1 d . . . . .
F1 F 0.9099(16) 0.6283(9) 0.3230(5) 0.085(4) Uani 1 1 d . . . . .
C48 C 0.3674(14) 0.7036(11) 0.1687(5) 0.027(3) Uani 1 1 d . . . . .
C33 C 0.5180(19) 1.1527(11) 0.1647(5) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.514744 1.225770 0.180140 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3048(15) 0.8000(10) -0.0172(4) 0.027(3) Uani 1 1 d . . . . .
C49 C 0.2217(15) 0.7221(10) 0.1371(5) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.1099(16) 0.1410(10) 0.3577(5) 0.031(3) Uani 1 1 d . . . . .
C46 C 0.3262(16) 0.5837(11) 0.0929(5) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.2855(17) 0.3812(11) 0.5497(5) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.286340 0.367642 0.584716 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2530(16) 0.0350(11) 0.4063(5) 0.031(3) Uani 1 1 d . . . . .
C34 C 0.4092(17) 1.1056(11) 0.1192(5) 0.033(3) Uani 1 1 d . . . . .
C44 C 0.336(2) 0.6885(12) -0.0374(5) 0.040(3) Uani 1 1 d . . . . .
H44A H 0.406032 0.698533 -0.065613 0.060 Uiso 1 1 calc R U . . .
H44B H 0.228346 0.636009 -0.050259 0.060 Uiso 1 1 calc R U . . .
H44C H 0.394528 0.657892 -0.009627 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3092(18) 1.1625(11) 0.0902(6) 0.038(3) Uani 1 1 d . . . . .
H35 H 0.293680 1.233407 0.104650 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3937(19) 0.2078(12) 0.5315(5) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.298301 0.155725 0.542327 0.059 Uiso 1 1 calc R U . . .
H13B H 0.482832 0.232853 0.560723 0.059 Uiso 1 1 calc R U . . .
H13C H 0.437329 0.169121 0.503157 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2176(19) 0.6112(11) 0.4139(6) 0.042(4) Uani 1 1 d . . . . .
H6 H 0.181381 0.673097 0.400847 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6302(18) 0.9850(11) 0.1654(5) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.2338(16) 0.4731(12) 0.5343(5) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.194059 0.522055 0.558112 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3413(19) 0.4885(11) 0.0559(6) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.283355 0.417361 0.066848 0.061 Uiso 1 1 calc R U . . .
H51B H 0.460582 0.488458 0.054882 0.061 Uiso 1 1 calc R U . . .
H51C H 0.289845 0.496419 0.021543 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1955(17) 0.5900(11) 0.4626(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.149525 0.639515 0.484289 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4321(16) 0.6216(12) 0.1416(5) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.1950(15) 0.9635(11) -0.0323(5) 0.032(3) Uani 1 1 d . . . . .
H38 H 0.136236 1.003031 -0.054526 0.038 Uiso 1 1 calc R U . . .
C50 C 0.0450(16) 0.6253(12) 0.0511(5) 0.037(3) Uani 1 1 d . . . . .
H50A H 0.067606 0.582385 0.020018 0.056 Uiso 1 1 calc R U . . .
H50B H 0.024933 0.698157 0.042627 0.056 Uiso 1 1 calc R U . . .
H50C H -0.054798 0.582648 0.063966 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2402(14) 0.4947(10) 0.4816(5) 0.029(3) Uani 1 1 d . . . . .
C36 C 0.2328(17) 1.1183(11) 0.0414(5) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.165677 1.158670 0.022373 0.042 Uiso 1 1 calc R U . . .
C54 C 0.1123(18) 0.8000(12) 0.1542(5) 0.038(3) Uani 1 1 d . . . . .
H54A H 0.012183 0.788951 0.128830 0.057 Uiso 1 1 calc R U . . .
H54B H 0.175858 0.878486 0.157126 0.057 Uiso 1 1 calc R U . . .
H54C H 0.077539 0.783181 0.187838 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6250(19) 1.0984(12) 0.1867(5) 0.041(4) Uani 1 1 d . . . . .
H32 H 0.698952 1.133997 0.216770 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2217(16) 0.8615(12) -0.0496(5) 0.035(3) Uani 1 1 d . . . . .
H39 H 0.183531 0.830713 -0.084520 0.042 Uiso 1 1 calc R U . . .
C14 C 0.569(2) 0.3356(14) 0.3012(6) 0.050(4) Uani 1 1 d . . . . .
H14A H 0.587602 0.274555 0.321104 0.076 Uiso 1 1 calc R U . . .
H14B H 0.677958 0.385824 0.298438 0.076 Uiso 1 1 calc R U . . .
H14C H 0.513389 0.303468 0.266538 0.076 Uiso 1 1 calc R U . . .
C55 C 0.9348(19) 0.7294(14) 0.3062(6) 0.046(4) Uani 1 1 d . . . . .
C23 C 0.300(2) -0.0402(12) 0.4449(6) 0.044(4) Uani 1 1 d . . . . .
H23A H 0.249788 -0.025256 0.476605 0.067 Uiso 1 1 calc R U . . .
H23B H 0.422427 -0.024696 0.452708 0.067 Uiso 1 1 calc R U . . .
H23C H 0.256667 -0.119409 0.430449 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4617(18) 0.4007(13) 0.3275(5) 0.042(4) Uani 1 1 d . . . . .
C43 C 0.7577(18) 0.9315(14) 0.1878(5) 0.045(4) Uani 1 1 d . . . . .
H43A H 0.759226 0.862804 0.165381 0.068 Uiso 1 1 calc R U . . .
H43B H 0.731777 0.912011 0.221921 0.068 Uiso 1 1 calc R U . . .
H43C H 0.868370 0.983750 0.191240 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0102(17) 0.1026(12) 0.4473(5) 0.036(3) Uani 1 1 d . . . . .
H24A H -0.008032 0.179471 0.452364 0.055 Uiso 1 1 calc R U . . .
H24B H 0.066124 0.085460 0.479406 0.055 Uiso 1 1 calc R U . . .
H24C H -0.098500 0.048782 0.437870 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2942(17) 0.5418(11) 0.3821(5) 0.033(3) Uani 1 1 d . . . . .
C16 C 0.2278(17) 0.1067(12) 0.3268(5) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.348(2) 0.5675(13) 0.3340(5) 0.043(4) Uani 1 1 d . . . . .
H8 H 0.323330 0.631302 0.319471 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4245(18) 0.7619(13) 0.2230(5) 0.039(3) Uani 1 1 d . . . . .
H53A H 0.349964 0.725751 0.246582 0.058 Uiso 1 1 calc R U . . .
H53B H 0.420321 0.841670 0.224175 0.058 Uiso 1 1 calc R U . . .
H53C H 0.540235 0.755977 0.233597 0.058 Uiso 1 1 calc R U . . .
C52 C 0.580(2) 0.5706(13) 0.1584(6) 0.046(4) Uani 1 1 d . . . . .
H52A H 0.662267 0.625937 0.182813 0.069 Uiso 1 1 calc R U . . .
H52B H 0.632829 0.549741 0.128079 0.069 Uiso 1 1 calc R U . . .
H52C H 0.539132 0.503099 0.174970 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0188(18) 0.2038(13) 0.3407(6) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.028922 0.259345 0.318473 0.061 Uiso 1 1 calc R U . . .
H20B H -0.052665 0.242776 0.370973 0.061 Uiso 1 1 calc R U . . .
H20C H -0.117471 0.150675 0.321408 0.061 Uiso 1 1 calc R U . . .
C21 C 0.238(2) 0.1219(16) 0.2720(6) 0.058(5) Uani 1 1 d . . . . .
H21A H 0.140626 0.071379 0.250682 0.087 Uiso 1 1 calc R U . . .
H21B H 0.341950 0.104069 0.261741 0.087 Uiso 1 1 calc R U . . .
H21C H 0.237209 0.200394 0.267113 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4585(19) -0.0119(14) 0.3401(7) 0.057(5) Uani 1 1 d . . . . .
H22A H 0.410335 -0.090315 0.325188 0.085 Uiso 1 1 calc R U . . .
H22B H 0.540688 -0.010575 0.370133 0.085 Uiso 1 1 calc R U . . .
H22C H 0.514541 0.029975 0.314295 0.085 Uiso 1 1 calc R U . . .
C56 C -0.011(2) 0.4306(14) 0.2095(7) 0.052(4) Uani 1 1 d . . . . .
C17 C 0.3217(16) 0.0414(11) 0.3565(6) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.4343(19) 0.5014(13) 0.3090(5) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.477824 0.522710 0.278242 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2549(15) 1.0102(11) 0.0189(5) 0.029(3) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N3 Rh2 C49 98.7(4) . . ?
N3 Rh2 N4 76.8(4) . . ?
C49 Rh2 N4 106.2(4) . . ?
N3 Rh2 C46 161.1(4) . . ?
C49 Rh2 C46 65.7(5) . . ?
N4 Rh2 C46 116.7(5) . . ?
N3 Rh2 C45 132.1(4) . . ?
C49 Rh2 C45 38.6(5) . . ?
N4 Rh2 C45 93.6(4) . . ?
C46 Rh2 C45 39.3(5) . . ?
N3 Rh2 C47 125.8(5) . . ?
C49 Rh2 C47 65.4(5) . . ?
N4 Rh2 C47 155.8(5) . . ?
C46 Rh2 C47 39.3(5) . . ?
C45 Rh2 C47 65.4(5) . . ?
N3 Rh2 C48 96.7(4) . . ?
C49 Rh2 C48 39.6(4) . . ?
N4 Rh2 C48 144.6(4) . . ?
C46 Rh2 C48 64.5(5) . . ?
C45 Rh2 C48 64.7(5) . . ?
C47 Rh2 C48 37.6(5) . . ?
N3 Rh2 Cl2 93.8(3) . . ?
C49 Rh2 Cl2 159.4(4) . . ?
N4 Rh2 Cl2 92.5(3) . . ?
C46 Rh2 Cl2 98.5(3) . . ?
C45 Rh2 Cl2 133.8(4) . . ?
C47 Rh2 Cl2 94.0(4) . . ?
C48 Rh2 Cl2 122.8(3) . . ?
N2 Rh1 N1 77.1(4) . . ?
N2 Rh1 C15 97.8(4) . . ?
N1 Rh1 C15 109.4(4) . . ?
N2 Rh1 C18 161.8(4) . . ?
N1 Rh1 C18 113.4(5) . . ?
C15 Rh1 C18 65.1(5) . . ?
N2 Rh1 C17 128.9(5) . . ?
N1 Rh1 C17 153.1(5) . . ?
C15 Rh1 C17 64.8(5) . . ?
C18 Rh1 C17 39.7(5) . . ?
N2 Rh1 C19 129.5(4) . . ?
N1 Rh1 C19 93.1(4) . . ?
C15 Rh1 C19 38.8(5) . . ?
C18 Rh1 C19 39.0(5) . . ?
C17 Rh1 C19 65.7(5) . . ?
N2 Rh1 C16 97.7(5) . . ?
N1 Rh1 C16 146.9(5) . . ?
C15 Rh1 C16 38.2(5) . . ?
C18 Rh1 C16 65.3(5) . . ?
C17 Rh1 C16 38.6(5) . . ?
C19 Rh1 C16 64.8(5) . . ?
N2 Rh1 Cl1 92.4(3) . . ?
N1 Rh1 Cl1 91.6(3) . . ?
C15 Rh1 Cl1 158.2(4) . . ?
C18 Rh1 Cl1 101.8(3) . . ?
C17 Rh1 Cl1 93.8(3) . . ?
C19 Rh1 Cl1 137.8(4) . . ?
C16 Rh1 Cl1 121.4(4) . . ?
O2 S1 O1 115.6(7) . . ?
O2 S1 O3 115.6(7) . . ?
O1 S1 O3 114.7(7) . . ?
O2 S1 C55 101.4(7) . . ?
O1 S1 C55 103.1(7) . . ?
O3 S1 C55 103.8(8) . . ?
O6 S2 O5 116.0(7) . . ?
O6 S2 O4 115.4(7) . . ?
O5 S2 O4 114.6(7) . . ?
O6 S2 C56 103.8(8) . . ?
O5 S2 C56 103.0(7) . . ?
O4 S2 C56 101.1(8) . . ?
C1 N1 C12 117.7(10) . . ?
C1 N1 Rh1 130.9(8) . . ?
C12 N1 Rh1 110.8(8) . . ?
C31 N3 C42 119.6(11) . . ?
C31 N3 Rh2 129.5(9) . . ?
C42 N3 Rh2 110.1(8) . . ?
C40 N4 C41 119.0(10) . . ?
C40 N4 Rh2 130.0(8) . . ?
C41 N4 Rh2 110.0(7) . . ?
C10 N2 C11 118.2(12) . . ?
C10 N2 Rh1 130.8(10) . . ?
C11 N2 Rh1 109.9(8) . . ?
N3 C42 C34 123.1(12) . . ?
N3 C42 C41 116.2(11) . . ?
C34 C42 C41 120.7(11) . . ?
N2 C11 C12 117.1(12) . . ?
N2 C11 C7 123.6(12) . . ?
C12 C11 C7 119.1(12) . . ?
N1 C12 C4 123.9(11) . . ?
N1 C12 C11 116.4(11) . . ?
C4 C12 C11 119.5(11) . . ?
N1 C1 C2 122.2(12) . . ?
N1 C1 C13 118.3(11) . . ?
C2 C1 C13 119.5(12) . . ?
N4 C41 C37 122.6(10) . . ?
N4 C41 C42 117.3(10) . . ?
C37 C41 C42 119.8(11) . . ?
C15 C19 C18 106.2(12) . . ?
C15 C19 C24 128.1(12) . . ?
C18 C19 C24 125.7(12) . . ?
C15 C19 Rh1 69.0(7) . . ?
C18 C19 Rh1 69.0(7) . . ?
C24 C19 Rh1 126.4(9) . . ?
C49 C45 C46 107.9(11) . . ?
C49 C45 C50 125.6(12) . . ?
C46 C45 C50 126.4(12) . . ?
C49 C45 Rh2 69.6(7) . . ?
C46 C45 Rh2 69.7(7) . . ?
C50 C45 Rh2 129.1(10) . . ?
C47 C48 C49 108.8(11) . . ?
C47 C48 C53 128.4(11) . . ?
C49 C48 C53 122.6(12) . . ?
C47 C48 Rh2 71.0(7) . . ?
C49 C48 Rh2 68.8(6) . . ?
C53 C48 Rh2 129.1(9) . . ?
C32 C33 C34 122.2(12) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
N4 C40 C39 119.9(12) . . ?
N4 C40 C44 119.5(11) . . ?
C39 C40 C44 120.7(11) . . ?
C45 C49 C48 107.5(11) . . ?
C45 C49 C54 127.5(12) . . ?
C48 C49 C54 124.6(11) . . ?
C45 C49 Rh2 71.8(7) . . ?
C48 C49 Rh2 71.7(7) . . ?
C54 C49 Rh2 127.6(9) . . ?
C16 C15 C19 110.4(11) . . ?
C16 C15 C20 125.4(12) . . ?
C19 C15 C20 123.7(12) . . ?
C16 C15 Rh1 73.0(7) . . ?
C19 C15 Rh1 72.2(7) . . ?
C20 C15 Rh1 127.7(9) . . ?
C47 C46 C45 107.5(11) . . ?
C47 C46 C51 124.6(12) . . ?
C45 C46 C51 127.3(13) . . ?
C47 C46 Rh2 71.2(7) . . ?
C45 C46 Rh2 71.0(7) . . ?
C51 C46 Rh2 129.8(9) . . ?
C3 C2 C1 120.4(13) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C19 C18 C17 108.5(11) . . ?
C19 C18 C23 127.6(13) . . ?
C17 C18 C23 122.9(12) . . ?
C19 C18 Rh1 72.0(7) . . ?
C17 C18 Rh1 71.4(7) . . ?
C23 C18 Rh1 131.3(9) . . ?
C35 C34 C42 118.8(13) . . ?
C35 C34 C33 125.5(13) . . ?
C42 C34 C33 115.2(12) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C35 C34 121.6(12) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 C7 120.5(13) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N3 C31 C43 122.3(12) . . ?
N3 C31 C32 118.3(12) . . ?
C43 C31 C32 119.3(13) . . ?
C2 C3 C4 118.9(12) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C48 C47 C46 108.1(10) . . ?
C48 C47 C52 129.2(13) . . ?
C46 C47 C52 122.6(13) . . ?
C48 C47 Rh2 71.4(7) . . ?
C46 C47 Rh2 69.6(7) . . ?
C52 C47 Rh2 127.3(10) . . ?
C39 C38 C37 119.2(12) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C12 C4 C5 120.4(12) . . ?
C12 C4 C3 116.7(11) . . ?
C5 C4 C3 123.0(12) . . ?
C35 C36 C37 119.8(12) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C33 C32 C31 120.7(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C39 C40 121.5(12) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C55 F1 108.6(13) . . ?
F2 C55 F3 105.4(14) . . ?
F1 C55 F3 107.4(13) . . ?
F2 C55 S1 112.9(11) . . ?
F1 C55 S1 111.7(12) . . ?
F3 C55 S1 110.5(10) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C10 C9 120.3(14) . . ?
N2 C10 C14 120.0(14) . . ?
C9 C10 C14 119.5(13) . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C7 C11 119.4(12) . . ?
C6 C7 C8 124.5(13) . . ?
C11 C7 C8 116.0(13) . . ?
C15 C16 C17 107.8(12) . . ?
C15 C16 C21 126.0(13) . . ?
C17 C16 C21 125.7(14) . . ?
C15 C16 Rh1 68.8(7) . . ?
C17 C16 Rh1 70.1(7) . . ?
C21 C16 Rh1 132.6(11) . . ?
C9 C8 C7 119.9(14) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F6 C56 F4 108.7(15) . . ?
F6 C56 F5 106.5(13) . . ?
F4 C56 F5 107.3(14) . . ?
F6 C56 S2 111.2(12) . . ?
F4 C56 S2 112.0(11) . . ?
F5 C56 S2 110.9(11) . . ?
C16 C17 C18 106.8(11) . . ?
C16 C17 C22 127.2(14) . . ?
C18 C17 C22 126.0(14) . . ?
C16 C17 Rh1 71.4(7) . . ?
C18 C17 Rh1 68.8(7) . . ?
C22 C17 Rh1 125.9(10) . . ?
C8 C9 C10 121.5(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C41 C37 C38 117.7(11) . . ?
C41 C37 C36 118.6(12) . . ?
C38 C37 C36 123.8(12) . . ?
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
Rh2 N3 2.126(10) . ?
Rh2 C49 2.129(12) . ?
Rh2 N4 2.138(9) . ?
Rh2 C46 2.141(13) . ?
Rh2 C45 2.159(13) . ?
Rh2 C47 2.163(13) . ?
Rh2 C48 2.169(12) . ?
Rh2 Cl2 2.388(3) . ?
Rh1 N2 2.121(10) . ?
Rh1 N1 2.122(10) . ?
Rh1 C15 2.146(13) . ?
Rh1 C18 2.149(13) . ?
Rh1 C17 2.185(13) . ?
Rh1 C19 2.189(13) . ?
Rh1 C16 2.202(12) . ?
Rh1 Cl1 2.388(3) . ?
S1 O2 1.420(10) . ?
S1 O1 1.428(11) . ?
S1 O3 1.439(11) . ?
S1 C55 1.789(16) . ?
S2 O6 1.421(11) . ?
S2 O5 1.439(11) . ?
S2 O4 1.444(11) . ?
S2 C56 1.828(17) . ?
N1 C1 1.337(15) . ?
N1 C12 1.368(15) . ?
N3 C31 1.342(16) . ?
N3 C42 1.381(15) . ?
N4 C40 1.348(15) . ?
N4 C41 1.369(15) . ?
F5 C56 1.351(18) . ?
N2 C10 1.346(17) . ?
N2 C11 1.371(17) . ?
C42 C34 1.409(17) . ?
C42 C41 1.411(17) . ?
F4 C56 1.323(18) . ?
C11 C12 1.412(18) . ?
C11 C7 1.416(18) . ?
C12 C4 1.387(17) . ?
C1 C2 1.399(18) . ?
C1 C13 1.479(18) . ?
F6 C56 1.31(2) . ?
C41 C37 1.395(17) . ?
C19 C15 1.441(18) . ?
C19 C18 1.449(18) . ?
C19 C24 1.468(19) . ?
C45 C49 1.417(17) . ?
C45 C46 1.447(17) . ?
C45 C50 1.489(17) . ?
F3 C55 1.368(17) . ?
F2 C55 1.332(18) . ?
F1 C55 1.332(19) . ?
C48 C47 1.396(19) . ?
C48 C49 1.455(17) . ?
C48 C53 1.513(17) . ?
C33 C32 1.33(2) . ?
C33 C34 1.410(19) . ?
C33 H33 0.9500 . ?
C40 C39 1.407(18) . ?
C40 C44 1.495(18) . ?
C49 C54 1.507(17) . ?
C15 C16 1.423(19) . ?
C15 C20 1.489(18) . ?
C46 C47 1.447(19) . ?
C46 C51 1.474(18) . ?
C2 C3 1.363(19) . ?
C2 H2 0.9500 . ?
C18 C17 1.473(19) . ?
C18 C23 1.506(18) . ?
C34 C35 1.397(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 C5 1.35(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C31 C43 1.45(2) . ?
C31 C32 1.45(2) . ?
C3 C4 1.438(18) . ?
C3 H3 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C5 C4 1.413(18) . ?
C5 H5 0.9500 . ?
C47 C52 1.520(18) . ?
C38 C39 1.354(19) . ?
C38 C37 1.404(18) . ?
C38 H38 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 C37 1.447(18) . ?
C36 H36 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C14 C10 1.48(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 C9 1.42(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 C8 1.418(19) . ?
C16 C17 1.449(19) . ?
C16 C21 1.47(2) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C17 1.488(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
