#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:46:41 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574577.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_1574577
loop_
_publ_author_name
'Litle, Elishua D.'
'Bedajna, Shantabh'
'Gabbaï, François P.'
_publ_section_title
;
 L/Z-ligand type amphoterism of an acridinium unit
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10852
_journal_page_last               10856
_journal_paper_doi               10.1039/D5SC00965K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C40 H37 Cl N P Rh), 2(C F3 O3 S), C H2 Cl'
_chemical_formula_sum            'C83 H76 Cl3 F6 N2 O6 P2 Rh2 S2'
_chemical_formula_weight         1749.68
_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_date             2025-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.328(2)
_cell_angle_beta                 91.152(2)
_cell_angle_gamma                102.706(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6732(9)
_cell_length_b                   15.7373(11)
_cell_length_c                   17.8565(12)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    112.00
_cell_measurement_theta_max      27.190
_cell_measurement_theta_min      2.283
_cell_volume                     3746.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      112.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.774
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_correction_T_min  0.3252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.671
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         17210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0610
_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)+(0.0531P)²+11.9098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13420
_reflns_number_total             17210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00965k2.cif
_cod_data_source_block           eli156_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574577--1574579.cif.'
_cod_database_code               1574577
_shelxl_version_number           2013-3
_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_max   0.956
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C34(H34), C38'(H38'), C37(H37), C38(H38), C33(H33), C37'(H37'), C34'(H34'),
 C33'(H33')
1.b Secondary CH2 refined with riding coordinates:
 C39'(H39A,H39B), C35(H35C,H35D), C36(H36C,H36D), C36'(H36A,H36B), C40'(H40A,
 H40B), C39(H39C,H39D), C40(H40C,H40D), C35'(H35A,H35B), C2(H42A,H42B)
1.c Aromatic/amide H refined with riding coordinates:
 C20'(H20'), C32'(H32'), C1'(H1'), C19'(H19'), C41(H1), C20(H20), C17(H17),
 C17'(H17'), C4'(H4'), C4(H4), C8(H8), C1(H2), C5(H5), C8'(H8'), C25'(H25'),
 C28'(H28'), C19(H19), C32(H32), C31'(H31'), C18'(H18'), C24'(H24'), C3'(H3'),
 C5'(H5'), C26'(H26'), C18(H18), C3(H3), C31(H31), C2'(H2'), C30'(H30'),
 C6'(H6'), C28(H28), C7'(H7'), C6(H6), C26(H26), C29'(H29'), C22(H22), C7(H7),
 C29(H29), C24(H24), C30(H30), C22'(H22'), C23'(H23'), C23(H23), C25(H25)
1.d Idealised Me refined as rotating group:
 C14(H14D,H14E,H14F), C14'(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.84799(3) 0.78532(2) 0.39803(2) 0.02659(9) Uani 1 1 d . . . . .
Rh1 Rh 0.64318(3) 1.20365(2) 0.48577(2) 0.02818(10) Uani 1 1 d . . . . .
S1 S 0.79405(8) 0.60262(8) -0.10078(6) 0.0278(2) Uani 1 1 d . . . . .
P1' P 0.89437(8) 0.82469(7) 0.27650(6) 0.0225(2) Uani 1 1 d . . . . .
P1 P 0.62534(8) 1.27645(7) 0.37662(6) 0.0243(2) Uani 1 1 d . . . . .
S1' S 1.31984(9) 0.87117(8) 0.02971(7) 0.0338(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71927(10) 1.10561(8) 0.41698(7) 0.0401(3) Uani 1 1 d . . . . .
Cl1' Cl 0.75644(12) 0.64929(8) 0.35074(7) 0.0485(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86425(17) 0.50075(16) 0.55881(16) 0.0996(7) Uani 1 1 d . . . . .
F1' F 1.3055(2) 0.7120(2) 0.0732(2) 0.0507(8) Uani 1 1 d . . . . .
O2 O 0.8769(2) 0.5724(2) -0.06832(18) 0.0367(8) Uani 1 1 d . . . . .
F2 F 0.8229(2) 0.5338(2) -0.23099(17) 0.0510(8) Uani 1 1 d . . . . .
F3 F 0.6688(2) 0.5343(2) -0.20985(18) 0.0549(9) Uani 1 1 d . . . . .
F1 F 0.7397(2) 0.4430(2) -0.1561(2) 0.0572(9) Uani 1 1 d . . . . .
O3 O 0.7071(2) 0.5908(3) -0.05515(18) 0.0395(8) Uani 1 1 d . . . . .
N1 N 0.8079(2) 1.3483(2) 0.09712(19) 0.0223(7) Uani 1 1 d . . . . .
O1 O 0.8201(3) 0.6850(2) -0.1362(2) 0.0439(9) Uani 1 1 d . . . . .
N1' N 0.6982(3) 0.7980(2) 0.0062(2) 0.0233(7) Uani 1 1 d . . . . .
O3' O 1.3163(3) 0.9500(2) 0.0683(2) 0.0517(10) Uani 1 1 d . . . . .
C9' C 0.8303(3) 0.7353(3) 0.1002(2) 0.0211(8) Uani 1 1 d . . . . .
C16' C 0.9277(3) 0.7331(3) 0.2242(2) 0.0213(8) Uani 1 1 d . . . . .
C15' C 0.9024(3) 0.7025(3) 0.1508(2) 0.0216(8) Uani 1 1 d . . . . .
F2' F 1.3665(4) 0.8090(3) 0.15551(19) 0.0770(12) Uani 1 1 d . . . . .
C15 C 0.5846(3) 1.1884(3) 0.2288(2) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.8346(3) 1.2874(3) 0.1422(2) 0.0232(8) Uani 1 1 d . . . . .
C12' C 0.8675(3) 0.7935(3) 0.0438(2) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.6406(3) 1.3168(3) 0.1461(2) 0.0210(8) Uani 1 1 d . . . . .
F3' F 1.2109(3) 0.7813(3) 0.1300(3) 0.0987(18) Uani 1 1 d . . . . .
C9 C 0.6641(3) 1.2499(3) 0.1884(2) 0.0203(8) Uani 1 1 d . . . . .
C11 C 0.7144(3) 1.3664(3) 0.0995(2) 0.0207(8) Uani 1 1 d . . . . .
C20' C 0.9464(3) 0.6382(3) 0.1199(2) 0.0246(9) Uani 1 1 d . . . . .
H20' H 0.9274 0.6162 0.0705 0.030 Uiso 1 1 calc R U . . .
C32' C 0.8198(3) 0.9267(3) 0.1694(2) 0.0244(9) Uani 1 1 d . . . . .
H32' H 0.8871 0.9460 0.1544 0.029 Uiso 1 1 calc R U . . .
C1' C 0.6861(3) 0.6480(3) 0.1644(3) 0.0255(9) Uani 1 1 d . . . . .
H1' H 0.7301 0.6267 0.1974 0.031 Uiso 1 1 calc R U . . .
C27' C 0.7984(3) 0.8668(3) 0.2263(2) 0.0254(9) Uani 1 1 d . . . . .
C10' C 0.7263(3) 0.7067(3) 0.1077(2) 0.0215(8) Uani 1 1 d . . . . .
C12 C 0.7607(3) 1.2344(3) 0.1872(2) 0.0233(8) Uani 1 1 d . . . . .
C19' C 1.0170(3) 0.6058(3) 0.1599(3) 0.0267(9) Uani 1 1 d . . . . .
H19' H 1.0484 0.5638 0.1373 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5445(3) 1.3374(3) 0.1481(2) 0.0238(9) Uani 1 1 d . . . . .
H1 H 0.4945 1.3052 0.1789 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5286(3) 1.1204(3) 0.1843(3) 0.0265(9) Uani 1 1 d . . . . .
H20 H 0.5418 1.1174 0.1324 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4910(3) 1.1278(3) 0.3351(3) 0.0285(9) Uani 1 1 d . . . . .
H17 H 0.4784 1.1289 0.3872 0.034 Uiso 1 1 calc R U . . .
C13' C 0.7991(3) 0.8257(3) -0.0033(2) 0.0229(8) Uani 1 1 d . . . . .
C17' C 0.9959(3) 0.6964(3) 0.2648(3) 0.0280(9) Uani 1 1 d . . . . .
H17' H 1.0110 0.7142 0.3157 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5657(3) 1.1939(3) 0.3056(2) 0.0234(8) Uani 1 1 d . . . . .
C21' C 1.0069(3) 0.9107(3) 0.2634(2) 0.0243(9) Uani 1 1 d . . . . .
C11' C 0.6599(3) 0.7390(3) 0.0589(2) 0.0234(8) Uani 1 1 d . . . . .
C27 C 0.7411(3) 1.3417(3) 0.3410(2) 0.0271(9) Uani 1 1 d . . . . .
O1' O 1.4126(4) 0.8626(4) 0.0002(3) 0.0897(19) Uani 1 1 d . . . . .
C4' C 0.5551(3) 0.7091(3) 0.0684(3) 0.0302(10) Uani 1 1 d . . . . .
H4' H 0.5090 0.7290 0.0363 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6900(3) 1.4337(3) 0.0571(2) 0.0256(9) Uani 1 1 d . . . . .
H4 H 0.7384 1.4671 0.0258 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9347(3) 1.2752(3) 0.1448(3) 0.0295(10) Uani 1 1 d . . . . .
H8 H 0.9848 1.3105 0.1160 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5230(3) 1.4026(3) 0.1066(3) 0.0283(9) Uani 1 1 d . . . . .
H2 H 0.4584 1.4156 0.1082 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7899(3) 1.1688(3) 0.2300(3) 0.0330(10) Uani 1 1 d . . . . .
H5 H 0.7415 1.1313 0.2586 0.040 Uiso 1 1 calc R U . . .
C8' C 0.8369(3) 0.8869(3) -0.0569(3) 0.0283(9) Uani 1 1 d . . . . .
H8' H 0.7919 0.9095 -0.0879 0.034 Uiso 1 1 calc R U . . .
C25' C 1.0911(3) 1.0622(3) 0.2798(3) 0.0299(10) Uani 1 1 d . . . . .
H25' H 1.0886 1.1196 0.2960 0.036 Uiso 1 1 calc R U . . .
C28' C 0.6986(3) 0.8393(3) 0.2481(3) 0.0295(10) Uani 1 1 d . . . . .
H28' H 0.6824 0.7996 0.2876 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4539(3) 1.0570(3) 0.2142(3) 0.0301(10) Uani 1 1 d . . . . .
H19 H 0.4158 1.0111 0.1832 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5417(3) 1.3534(3) 0.3781(2) 0.0284(9) Uani 1 1 d . . . . .
C32 C 0.7440(3) 1.4141(3) 0.2964(2) 0.0273(9) Uani 1 1 d . . . . .
H32 H 0.6838 1.4321 0.2843 0.033 Uiso 1 1 calc R U . . .
C31' C 0.7446(3) 0.9586(3) 0.1344(3) 0.0292(9) Uani 1 1 d . . . . .
H31' H 0.7604 1.0003 0.0964 0.035 Uiso 1 1 calc R U . . .
C18' C 1.0419(3) 0.6350(3) 0.2329(3) 0.0284(9) Uani 1 1 d . . . . .
H18' H 1.0903 0.6131 0.2609 0.034 Uiso 1 1 calc R U . . .
C24' C 1.1755(3) 1.0464(3) 0.2476(3) 0.0334(10) Uani 1 1 d . . . . .
H24' H 1.2331 1.0923 0.2431 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8819(3) 1.3917(3) 0.0436(3) 0.0317(10) Uani 1 1 d . . . . .
H14D H 0.9333 1.4358 0.0704 0.048 Uiso 1 1 calc R U . . .
H14E H 0.8482 1.4198 0.0056 0.048 Uiso 1 1 calc R U . . .
H14F H 0.9135 1.3485 0.0194 0.048 Uiso 1 1 calc R U . . .
C3' C 0.5205(3) 0.6532(3) 0.1224(3) 0.0352(11) Uani 1 1 d . . . . .
H3' H 0.4501 0.6340 0.1274 0.042 Uiso 1 1 calc R U . . .
C5' C 0.9726(3) 0.8240(3) 0.0329(3) 0.0265(9) Uani 1 1 d . . . . .
H5' H 1.0195 0.8028 0.0632 0.032 Uiso 1 1 calc R U . . .
C26' C 1.0087(3) 0.9937(3) 0.2885(2) 0.0283(9) Uani 1 1 d . . . . .
H26' H 0.9516 1.0050 0.3130 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4357(3) 1.0618(3) 0.2902(3) 0.0329(10) Uani 1 1 d . . . . .
H18 H 0.3846 1.0189 0.3114 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5969(3) 1.4506(3) 0.0612(2) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.5813 1.4962 0.0326 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8341(3) 1.4595(3) 0.2698(3) 0.0316(10) Uani 1 1 d . . . . .
H31 H 0.8359 1.5093 0.2403 0.038 Uiso 1 1 calc R U . . .
C2' C 0.5851(3) 0.6220(3) 0.1718(3) 0.0324(10) Uani 1 1 d . . . . .
H2' H 0.5585 0.5833 0.2100 0.039 Uiso 1 1 calc R U . . .
C30' C 0.6455(4) 0.9291(3) 0.1553(3) 0.0344(11) Uani 1 1 d . . . . .
H30' H 0.5933 0.9496 0.1307 0.041 Uiso 1 1 calc R U . . .
C6' C 1.0058(3) 0.8828(3) -0.0202(3) 0.0321(10) Uani 1 1 d . . . . .
H6' H 1.0758 0.9028 -0.0269 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5405(4) 1.2619(3) 0.5446(3) 0.0371(11) Uani 1 1 d . . . . .
H34 H 0.4983 1.2908 0.5116 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8309(4) 1.3177(3) 0.3600(3) 0.0344(11) Uani 1 1 d . . . . .
H28 H 0.8306 1.2705 0.3922 0.041 Uiso 1 1 calc R U . . .
C7' C 0.9372(4) 0.9143(3) -0.0652(3) 0.0349(11) Uani 1 1 d . . . . .
H7' H 0.9614 0.9555 -0.1023 0.042 Uiso 1 1 calc R U . . .
C41' C 0.7543(3) 0.5248(3) -0.1783(3) 0.0324(10) Uani 1 1 d . . . . .
C6 C 0.8854(4) 1.1590(3) 0.2307(3) 0.0423(13) Uani 1 1 d . . . . .
H6 H 0.9038 1.1152 0.2601 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5768(4) 1.4376(3) 0.4042(3) 0.0359(11) Uani 1 1 d . . . . .
H26 H 0.6450 1.4566 0.4201 0.043 Uiso 1 1 calc R U . . .
C026 C 1.2986(4) 0.7905(3) 0.1000(3) 0.0352(11) Uani 1 1 d . . . . .
C29' C 0.6233(4) 0.8705(3) 0.2112(3) 0.0348(11) Uani 1 1 d . . . . .
H29' H 0.5556 0.8509 0.2252 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4406(4) 1.3258(4) 0.3559(3) 0.0387(12) Uani 1 1 d . . . . .
H22 H 0.4156 1.2680 0.3369 0.046 Uiso 1 1 calc R U . . .
C14' C 0.6303(4) 0.8351(3) -0.0425(3) 0.0378(11) Uani 1 1 d . . . . .
H14A H 0.6498 0.8989 -0.0391 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5612 0.8158 -0.0261 0.057 Uiso 1 1 calc R U . . .
H14C H 0.6350 0.8154 -0.0944 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9580(4) 1.2130(3) 0.1883(3) 0.0398(12) Uani 1 1 d . . . . .
H7 H 1.0252 1.2058 0.1904 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9202(4) 1.3632(3) 0.3315(3) 0.0408(12) Uani 1 1 d . . . . .
H29 H 0.9809 1.3459 0.3436 0.049 Uiso 1 1 calc R U . . .
C38' C 0.7674(4) 0.7602(4) 0.5032(3) 0.0415(12) Uani 1 1 d . . . . .
H38' H 0.7039 0.7143 0.4984 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4133(5) 1.4677(4) 0.3862(3) 0.0524(16) Uani 1 1 d . . . . .
H24 H 0.3698 1.5071 0.3885 0.063 Uiso 1 1 calc R U . . .
C30 C 0.9223(4) 1.4328(3) 0.2861(3) 0.0403(12) Uani 1 1 d . . . . .
H30 H 0.9838 1.4625 0.2659 0.048 Uiso 1 1 calc R U . . .
C22' C 1.0933(3) 0.8962(3) 0.2288(3) 0.0350(11) Uani 1 1 d . . . . .
H22' H 1.0949 0.8396 0.2101 0.042 Uiso 1 1 calc R U . . .
C23' C 1.1764(4) 0.9642(3) 0.2220(3) 0.0412(12) Uani 1 1 d . . . . .
H23' H 1.2348 0.9533 0.1992 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5982(4) 1.1034(3) 0.5693(3) 0.0411(12) Uani 1 1 d . . . . .
H37 H 0.6005 1.0434 0.5507 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6897(5) 1.1523(4) 0.5919(3) 0.0476(14) Uani 1 1 d . . . . .
H38 H 0.7464 1.1218 0.5875 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3770(4) 1.3834(4) 0.3619(3) 0.0484(14) Uani 1 1 d . . . . .
H23 H 0.3078 1.3640 0.3490 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6374(4) 1.3102(4) 0.5574(3) 0.0422(13) Uani 1 1 d . . . . .
H33 H 0.6517 1.3675 0.5321 0.051 Uiso 1 1 calc R U . . .
C39' C 0.7554(5) 0.8428(4) 0.5419(3) 0.0515(15) Uani 1 1 d . . . . .
H39A H 0.6831 0.8391 0.5496 0.062 Uiso 1 1 calc R U . . .
H39B H 0.7888 0.8471 0.5920 0.062 Uiso 1 1 calc R U . . .
C37' C 0.8516(5) 0.7280(4) 0.5083(3) 0.0467(14) Uani 1 1 d . . . . .
H37' H 0.8388 0.6629 0.5070 0.056 Uiso 1 1 calc R U . . .
C34' C 0.9585(4) 0.8857(4) 0.4509(3) 0.0497(15) Uani 1 1 d . . . . .
H34' H 1.0144 0.9133 0.4181 0.060 Uiso 1 1 calc R U . . .
C33' C 0.8706(5) 0.9146(3) 0.4409(3) 0.0443(13) Uani 1 1 d . . . . .
H33' H 0.8743 0.9589 0.4013 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5131(5) 1.4953(4) 0.4074(3) 0.0462(14) Uani 1 1 d . . . . .
H25 H 0.5383 1.5539 0.4242 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4815(5) 1.2025(4) 0.6019(3) 0.0510(15) Uani 1 1 d . . . . .
H35C H 0.5018 1.2272 0.6528 0.061 Uiso 1 1 calc R U . . .
H35D H 0.4092 1.2013 0.5944 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4962(5) 1.1105(4) 0.5974(4) 0.0586(17) Uani 1 1 d . . . . .
H36C H 0.4435 1.0753 0.5637 0.070 Uiso 1 1 calc R U . . .
H36D H 0.4875 1.0854 0.6478 0.070 Uiso 1 1 calc R U . . .
C36' C 0.9492(5) 0.7730(4) 0.5489(4) 0.0619(18) Uani 1 1 d . . . . .
H36A H 0.9374 0.7730 0.6034 0.074 Uiso 1 1 calc R U . . .
H36B H 0.9998 0.7379 0.5396 0.074 Uiso 1 1 calc R U . . .
C40' C 0.7961(7) 0.9225(5) 0.5020(4) 0.081(3) Uani 1 1 d . . . . .
H40A H 0.8296 0.9678 0.5391 0.097 Uiso 1 1 calc R U . . .
H40B H 0.7394 0.9431 0.4789 0.097 Uiso 1 1 calc R U . . .
C39 C 0.7019(6) 1.2194(5) 0.6548(4) 0.072(2) Uani 1 1 d . . . . .
H39C H 0.6466 1.2020 0.6901 0.086 Uiso 1 1 calc R U . . .
H39D H 0.7658 1.2208 0.6824 0.086 Uiso 1 1 calc R U . . .
C40 C 0.7019(6) 1.3084(4) 0.6280(3) 0.069(2) Uani 1 1 d . . . . .
H40C H 0.7718 1.3384 0.6180 0.082 Uiso 1 1 calc R U . . .
H40D H 0.6776 1.3418 0.6686 0.082 Uiso 1 1 calc R U . . .
C35' C 0.9912(6) 0.8622(6) 0.5279(4) 0.085(3) Uani 1 1 d . . . . .
H35A H 1.0652 0.8719 0.5298 0.102 Uiso 1 1 calc R U . . .
H35B H 0.9720 0.9023 0.5656 0.102 Uiso 1 1 calc R U . . .
C42 C 0.9699(10) 0.5289(7) 0.4880(7) 0.132(4) Uani 1 1 d . . . . .
H42A H 0.9447 0.5157 0.4357 0.158 Uiso 1 1 calc R U . . .
H42B H 1.0062 0.5906 0.4931 0.158 Uiso 1 1 calc R U . . .
O2' O 1.2369(4) 0.8417(3) -0.0211(3) 0.092(2) 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'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P1' Rh1' Cl1' 89.56(4) . . ?
C38' Rh1' P1' 164.36(16) . . ?
C38' Rh1' Cl1' 88.61(14) . . ?
C37' Rh1' P1' 159.38(17) . . ?
C37' Rh1' Cl1' 88.75(16) . . ?
C37' Rh1' C38' 36.1(2) . . ?
C34' Rh1' P1' 94.87(15) . . ?
C34' Rh1' Cl1' 163.73(19) . . ?
C34' Rh1' C38' 91.2(2) . . ?
C34' Rh1' C37' 81.6(2) . . ?
C33' Rh1' P1' 95.09(14) . . ?
C33' Rh1' Cl1' 156.89(17) . . ?
C33' Rh1' C38' 80.8(2) . . ?
C33' Rh1' C37' 94.5(2) . . ?
C33' Rh1' C34' 38.2(2) . . ?
P1 Rh1 Cl1 89.74(4) . . ?
C34 Rh1 P1 93.33(14) . . ?
C34 Rh1 Cl1 164.16(15) . . ?
C34 Rh1 C37 81.60(19) . . ?
C34 Rh1 C38 90.1(2) . . ?
C37 Rh1 P1 155.30(16) . . ?
C37 Rh1 Cl1 89.14(15) . . ?
C37 Rh1 C38 36.1(2) . . ?
C38 Rh1 P1 168.59(17) . . ?
C38 Rh1 Cl1 89.96(16) . . ?
C33 Rh1 P1 94.67(14) . . ?
C33 Rh1 Cl1 156.75(17) . . ?
C33 Rh1 C34 38.3(2) . . ?
C33 Rh1 C37 96.0(2) . . ?
C33 Rh1 C38 81.3(2) . . ?
O2 S1 C41' 102.1(2) . . ?
O3 S1 O2 114.5(2) . . ?
O3 S1 C41' 103.4(2) . . ?
O1 S1 O2 115.3(2) . . ?
O1 S1 O3 115.1(2) . . ?
O1 S1 C41' 104.0(2) . . ?
C16' P1' Rh1' 110.87(13) . . ?
C27' P1' Rh1' 112.25(14) . . ?
C27' P1' C16' 111.48(19) . . ?
C27' P1' C21' 101.9(2) . . ?
C21' P1' Rh1' 118.86(14) . . ?
C21' P1' C16' 100.70(19) . . ?
C16 P1 Rh1 107.13(14) . . ?
C16 P1 C21 103.3(2) . . ?
C27 P1 Rh1 115.33(15) . . ?
C27 P1 C16 109.93(19) . . ?
C27 P1 C21 102.8(2) . . ?
C21 P1 Rh1 117.59(14) . . ?
O3' S1' C026 104.7(2) . . ?
O3' S1' O2' 113.1(3) . . ?
O1' S1' O3' 118.0(3) . . ?
O1' S1' C026 102.8(2) . . ?
O1' S1' O2' 113.4(4) . . ?
O2' S1' C026 102.6(3) . . ?
C13 N1 C11 121.5(3) . . ?
C13 N1 C14 117.8(3) . . ?
C11 N1 C14 120.7(4) . . ?
C13' N1' C14' 117.5(4) . . ?
C11' N1' C13' 122.3(4) . . ?
C11' N1' C14' 120.2(4) . . ?
C12' C9' C15' 119.6(3) . . ?
C10' C9' C15' 120.8(4) . . ?
C10' C9' C12' 119.7(4) . . ?
C15' C16' P1' 129.8(3) . . ?
C15' C16' C17' 118.1(4) . . ?
C17' C16' P1' 111.8(3) . . ?
C16' C15' C9' 124.4(4) . . ?
C20' C15' C9' 116.0(4) . . ?
C20' C15' C16' 119.6(4) . . ?
C20 C15 C9 114.7(4) . . ?
C20 C15 C16 120.0(4) . . ?
C16 C15 C9 125.3(4) . . ?
N1 C13 C12 119.7(4) . . ?
N1 C13 C8 121.1(4) . . ?
C8 C13 C12 119.2(4) . . ?
C9' C12' C13' 119.5(4) . . ?
C9' C12' C5' 122.2(4) . . ?
C13' C12' C5' 118.3(4) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 C1 121.8(4) . . ?
C1 C10 C11 118.3(4) . . ?
C10 C9 C15 121.0(3) . . ?
C12 C9 C15 118.9(4) . . ?
C12 C9 C10 119.8(4) . . ?
N1 C11 C10 119.4(4) . . ?
N1 C11 C4 121.2(4) . . ?
C4 C11 C10 119.3(4) . . ?
C15' C20' H20' 119.4 . . ?
C19' C20' C15' 121.2(4) . . ?
C19' C20' H20' 119.4 . . ?
C27' C32' H32' 119.4 . . ?
C31' C32' H32' 119.4 . . ?
C31' C32' C27' 121.1(4) . . ?
C10' C1' H1' 119.8 . . ?
C2' C1' H1' 119.8 . . ?
C2' C1' C10' 120.4(4) . . ?
C32' C27' P1' 123.3(3) . . ?
C32' C27' C28' 118.8(4) . . ?
C28' C27' P1' 117.9(3) . . ?
C9' C10' C1' 121.1(4) . . ?
C9' C10' C11' 119.4(4) . . ?
C1' C10' C11' 119.5(4) . . ?
C9 C12 C13 119.3(4) . . ?
C9 C12 C5 122.6(4) . . ?
C5 C12 C13 118.0(4) . . ?
C20' C19' H19' 120.2 . . ?
C20' C19' C18' 119.6(4) . . ?
C18' C19' H19' 120.2 . . ?
C10 C1 H1 119.5 . . ?
C2 C1 C10 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.3(4) . . ?
C19 C20 H20 119.3 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
N1' C13' C12' 119.4(4) . . ?
N1' C13' C8' 121.4(4) . . ?
C8' C13' C12' 119.1(4) . . ?
C16' C17' H17' 119.1 . . ?
C18' C17' C16' 121.9(4) . . ?
C18' C17' H17' 119.1 . . ?
C15 C16 P1 129.5(3) . . ?
C15 C16 C17 117.6(4) . . ?
C17 C16 P1 112.9(3) . . ?
C26' C21' P1' 119.4(3) . . ?
C26' C21' C22' 117.1(4) . . ?
C22' C21' P1' 123.5(3) . . ?
N1' C11' C10' 119.6(4) . . ?
N1' C11' C4' 122.5(4) . . ?
C4' C11' C10' 117.8(4) . . ?
C32 C27 P1 123.2(3) . . ?
C28 C27 P1 117.7(3) . . ?
C28 C27 C32 119.1(4) . . ?
C11' C4' H4' 119.7 . . ?
C3' C4' C11' 120.6(4) . . ?
C3' C4' H4' 119.7 . . ?
C11 C4 H4 120.1 . . ?
C3 C4 C11 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C13 C8 H8 120.2 . . ?
C7 C8 C13 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C12 C5 H5 119.6 . . ?
C6 C5 C12 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C13' C8' H8' 119.7 . . ?
C7' C8' C13' 120.7(4) . . ?
C7' C8' H8' 119.7 . . ?
C24' C25' H25' 120.2 . . ?
C24' C25' C26' 119.6(4) . . ?
C26' C25' H25' 120.2 . . ?
C27' C28' H28' 120.3 . . ?
C29' C28' C27' 119.5(4) . . ?
C29' C28' H28' 120.3 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C26 C21 P1 120.2(4) . . ?
C26 C21 C22 119.3(4) . . ?
C22 C21 P1 120.4(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C32' C31' H31' 120.2 . . ?
C32' C31' C30' 119.5(4) . . ?
C30' C31' H31' 120.2 . . ?
C19' C18' H18' 120.3 . . ?
C17' C18' C19' 119.5(4) . . ?
C17' C18' H18' 120.3 . . ?
C25' C24' H24' 120.3 . . ?
C23' C24' C25' 119.5(4) . . ?
C23' C24' H24' 120.3 . . ?
N1 C14 H14D 109.5 . . ?
N1 C14 H14E 109.5 . . ?
N1 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C4' C3' H3' 118.9 . . ?
C4' C3' C2' 122.1(4) . . ?
C2' C3' H3' 118.9 . . ?
C12' C5' H5' 119.7 . . ?
C6' C5' C12' 120.5(4) . . ?
C6' C5' H5' 119.7 . . ?
C21' C26' C25' 122.5(4) . . ?
C21' C26' H26' 118.8 . . ?
C25' C26' H26' 118.8 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C1' C2' C3' 119.5(4) . . ?
C1' C2' H2' 120.3 . . ?
C3' C2' H2' 120.3 . . ?
C31' C30' H30' 120.0 . . ?
C29' C30' C31' 120.1(4) . . ?
C29' C30' H30' 120.0 . . ?
C5' C6' H6' 119.9 . . ?
C5' C6' C7' 120.1(4) . . ?
C7' C6' H6' 119.9 . . ?
Rh1 C34 H34 114.0 . . ?
C33 C34 Rh1 70.1(3) . . ?
C33 C34 H34 114.0 . . ?
C33 C34 C35 123.8(5) . . ?
C35 C34 Rh1 113.2(3) . . ?
C35 C34 H34 114.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C8' C7' C6' 121.2(4) . . ?
C8' C7' H7' 119.4 . . ?
C6' C7' H7' 119.4 . . ?
F2 C41' S1 111.4(3) . . ?
F2 C41' F1 106.8(4) . . ?
F3 C41' S1 111.5(3) . . ?
F3 C41' F2 108.0(4) . . ?
F3 C41' F1 107.1(4) . . ?
F1 C41' S1 111.8(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
F1' C026 S1' 112.2(3) . . ?
F2' C026 S1' 111.9(4) . . ?
F2' C026 F1' 105.1(4) . . ?
F3' C026 S1' 113.0(4) . . ?
F3' C026 F1' 107.1(4) . . ?
F3' C026 F2' 107.0(5) . . ?
C28' C29' H29' 119.5 . . ?
C30' C29' C28' 121.0(4) . . ?
C30' C29' H29' 119.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
N1' C14' H14A 109.5 . . ?
N1' C14' H14B 109.5 . . ?
N1' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
Rh1' C38' H38' 113.9 . . ?
C39' C38' Rh1' 112.1(3) . . ?
C39' C38' H38' 113.9 . . ?
C37' C38' Rh1' 71.7(3) . . ?
C37' C38' H38' 113.9 . . ?
C37' C38' C39' 124.1(5) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C21' C22' H22' 119.8 . . ?
C23' C22' C21' 120.4(5) . . ?
C23' C22' H22' 119.8 . . ?
C24' C23' C22' 121.0(5) . . ?
C24' C23' H23' 119.5 . . ?
C22' C23' H23' 119.5 . . ?
Rh1 C37 H37 113.5 . . ?
C38 C37 Rh1 72.8(3) . . ?
C38 C37 H37 113.5 . . ?
C38 C37 C36 127.5(6) . . ?
C36 C37 Rh1 107.9(3) . . ?
C36 C37 H37 113.5 . . ?
Rh1 C38 H38 114.8 . . ?
C37 C38 Rh1 71.2(3) . . ?
C37 C38 H38 114.8 . . ?
C37 C38 C39 122.3(6) . . ?
C39 C38 Rh1 111.4(4) . . ?
C39 C38 H38 114.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
Rh1 C33 H33 113.8 . . ?
C34 C33 Rh1 71.6(3) . . ?
C34 C33 H33 113.8 . . ?
C34 C33 C40 125.7(5) . . ?
C40 C33 Rh1 110.1(4) . . ?
C40 C33 H33 113.8 . . ?
C38' C39' H39A 108.5 . . ?
C38' C39' H39B 108.5 . . ?
H39A C39' H39B 107.5 . . ?
C40' C39' C38' 114.9(5) . . ?
C40' C39' H39A 108.5 . . ?
C40' C39' H39B 108.5 . . ?
Rh1' C37' H37' 114.3 . . ?
C38' C37' Rh1' 72.3(3) . . ?
C38' C37' H37' 114.3 . . ?
C38' C37' C36' 125.4(6) . . ?
C36' C37' Rh1' 108.1(4) . . ?
C36' C37' H37' 114.3 . . ?
Rh1' C34' H34' 114.9 . . ?
C33' C34' Rh1' 70.6(3) . . ?
C33' C34' H34' 114.9 . . ?
C33' C34' C35' 120.8(6) . . ?
C35' C34' Rh1' 113.2(4) . . ?
C35' C34' H34' 114.9 . . ?
Rh1' C33' H33' 113.7 . . ?
C34' C33' Rh1' 71.2(3) . . ?
C34' C33' H33' 113.7 . . ?
C34' C33' C40' 125.6(6) . . ?
C40' C33' Rh1' 111.4(4) . . ?
C40' C33' H33' 113.7 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C34 C35 H35C 108.8 . . ?
C34 C35 H35D 108.8 . . ?
H35C C35 H35D 107.7 . . ?
C36 C35 C34 113.7(5) . . ?
C36 C35 H35C 108.8 . . ?
C36 C35 H35D 108.8 . . ?
C37 C36 H36C 108.8 . . ?
C37 C36 H36D 108.8 . . ?
C35 C36 C37 113.7(5) . . ?
C35 C36 H36C 108.8 . . ?
C35 C36 H36D 108.8 . . ?
H36C C36 H36D 107.7 . . ?
C37' C36' H36A 108.3 . . ?
C37' C36' H36B 108.3 . . ?
H36A C36' H36B 107.4 . . ?
C35' C36' C37' 116.0(5) . . ?
C35' C36' H36A 108.3 . . ?
C35' C36' H36B 108.3 . . ?
C39' C40' C33' 115.9(5) . . ?
C39' C40' H40A 108.3 . . ?
C39' C40' H40B 108.3 . . ?
C33' C40' H40A 108.3 . . ?
C33' C40' H40B 108.3 . . ?
H40A C40' H40B 107.4 . . ?
C38 C39 H39C 109.0 . . ?
C38 C39 H39D 109.0 . . ?
H39C C39 H39D 107.8 . . ?
C40 C39 C38 112.8(5) . . ?
C40 C39 H39C 109.0 . . ?
C40 C39 H39D 109.0 . . ?
C33 C40 H40C 108.6 . . ?
C33 C40 H40D 108.6 . . ?
C39 C40 C33 114.6(5) . . ?
C39 C40 H40C 108.6 . . ?
C39 C40 H40D 108.6 . . ?
H40C C40 H40D 107.6 . . ?
C34' C35' H35A 108.5 . . ?
C34' C35' H35B 108.5 . . ?
C36' C35' C34' 114.9(6) . . ?
C36' C35' H35A 108.5 . . ?
C36' C35' H35B 108.5 . . ?
H35A C35' H35B 107.5 . . ?
Cl2 C42 H42A 112.0 . . ?
Cl2 C42 H42B 112.0 . . ?
C42 C42 Cl2 99.1(12) 2_766 . ?
C42 C42 H42A 112.0 2_766 . ?
C42 C42 H42B 112.0 2_766 . ?
H42A C42 H42B 109.6 . . ?
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' P1' 2.3324(11) . ?
Rh1' Cl1' 2.3575(13) . ?
Rh1' C38' 2.197(5) . ?
Rh1' C37' 2.189(5) . ?
Rh1' C34' 2.120(5) . ?
Rh1' C33' 2.112(5) . ?
Rh1 P1 2.3191(11) . ?
Rh1 Cl1 2.3751(13) . ?
Rh1 C34 2.120(5) . ?
Rh1 C37 2.194(5) . ?
Rh1 C38 2.214(5) . ?
Rh1 C33 2.101(5) . ?
S1 O2 1.439(3) . ?
S1 O3 1.435(3) . ?
S1 O1 1.432(4) . ?
S1 C41' 1.820(5) . ?
P1' C16' 1.844(4) . ?
P1' C27' 1.825(4) . ?
P1' C21' 1.835(4) . ?
P1 C16 1.837(5) . ?
P1 C27 1.822(5) . ?
P1 C21 1.840(5) . ?
S1' O3' 1.416(4) . ?
S1' O1' 1.416(4) . ?
S1' C026 1.789(5) . ?
S1' O2' 1.425(5) . ?
Cl2 C42 1.924(14) . ?
F1' C026 1.338(6) . ?
F2 C41' 1.329(5) . ?
F3 C41' 1.327(5) . ?
F1 C41' 1.330(6) . ?
N1 C13 1.370(5) . ?
N1 C11 1.371(5) . ?
N1 C14 1.473(5) . ?
N1' C13' 1.367(5) . ?
N1' C11' 1.366(5) . ?
N1' C14' 1.480(5) . ?
C9' C15' 1.504(6) . ?
C9' C12' 1.404(6) . ?
C9' C10' 1.403(5) . ?
C16' C15' 1.397(6) . ?
C16' C17' 1.398(6) . ?
C15' C20' 1.395(6) . ?
F2' C026 1.326(6) . ?
C15 C9 1.496(5) . ?
C15 C20 1.393(6) . ?
C15 C16 1.405(6) . ?
C13 C12 1.433(6) . ?
C13 C8 1.424(6) . ?
C12' C13' 1.427(6) . ?
C12' C5' 1.430(6) . ?
C10 C9 1.398(6) . ?
C10 C11 1.429(6) . ?
C10 C1 1.423(6) . ?
F3' C026 1.304(5) . ?
C9 C12 1.395(5) . ?
C11 C4 1.409(6) . ?
C20' H20' 0.9500 . ?
C20' C19' 1.381(6) . ?
C32' H32' 0.9500 . ?
C32' C27' 1.393(6) . ?
C32' C31' 1.384(6) . ?
C1' H1' 0.9500 . ?
C1' C10' 1.424(6) . ?
C1' C2' 1.362(6) . ?
C27' C28' 1.404(6) . ?
C10' C11' 1.426(6) . ?
C12 C5 1.421(6) . ?
C19' H19' 0.9500 . ?
C19' C18' 1.383(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.409(6) . ?
C17 C18 1.373(7) . ?
C13' C8' 1.398(6) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.382(6) . ?
C21' C26' 1.365(6) . ?
C21' C22' 1.403(6) . ?
C11' C4' 1.422(6) . ?
C27 C32 1.400(6) . ?
C27 C28 1.399(6) . ?
C4' H4' 0.9500 . ?
C4' C3' 1.343(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.360(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.351(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.348(6) . ?
C8' H8' 0.9500 . ?
C8' C7' 1.357(6) . ?
C25' H25' 0.9500 . ?
C25' C24' 1.369(7) . ?
C25' C26' 1.391(6) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.395(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(7) . ?
C21 C26 1.373(7) . ?
C21 C22 1.401(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(6) . ?
C31' H31' 0.9500 . ?
C31' C30' 1.393(7) . ?
C18' H18' 0.9500 . ?
C24' H24' 0.9500 . ?
C24' C23' 1.365(7) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C3' H3' 0.9500 . ?
C3' C2' 1.406(7) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.356(6) . ?
C26' H26' 0.9500 . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.388(7) . ?
C2' H2' 0.9500 . ?
C30' H30' 0.9500 . ?
C30' C29' 1.367(7) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.402(7) . ?
C34 H34 1.0000 . ?
C34 C33 1.386(8) . ?
C34 C35 1.524(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(7) . ?
C7' H7' 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.403(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(7) . ?
C29' H29' 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.391(7) . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C7 H7 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.374(7) . ?
C38' H38' 1.0000 . ?
C38' C39' 1.500(8) . ?
C38' C37' 1.358(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.367(9) . ?
C24 C25 1.380(9) . ?
C30 H30 0.9500 . ?
C22' H22' 0.9500 . ?
C22' C23' 1.389(7) . ?
C23' H23' 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.365(8) . ?
C37 C36 1.519(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.504(9) . ?
C23 H23 0.9500 . ?
C33 H33 1.0000 . ?
C33 C40 1.529(8) . ?
C39' H39A 0.9900 . ?
C39' H39B 0.9900 . ?
C39' C40' 1.463(9) . ?
C37' H37' 1.0000 . ?
C37' C36' 1.526(9) . ?
C34' H34' 1.0000 . ?
C34' C33' 1.384(8) . ?
C34' C35' 1.515(8) . ?
C33' H33' 1.0000 . ?
C33' C40' 1.529(8) . ?
C25 H25 0.9500 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.505(8) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36' H36A 0.9900 . ?
C36' H36B 0.9900 . ?
C36' C35' 1.456(10) . ?
C40' H40A 0.9900 . ?
C40' H40B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.491(9) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C42 C42 1.42(2) 2_766 ?
C42 H42A 0.9900 . ?
C42 H42B 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
Rh1' P1' C16' C15' 136.5(4) . . . . ?
Rh1' P1' C16' C17' -49.9(3) . . . . ?
Rh1' P1' C27' C32' 151.8(3) . . . . ?
Rh1' P1' C27' C28' -26.2(4) . . . . ?
Rh1' P1' C21' C26' -64.7(4) . . . . ?
Rh1' P1' C21' C22' 114.8(4) . . . . ?
Rh1' C38' C39' C40' 1.7(8) . . . . ?
Rh1' C38' C37' C36' 100.0(5) . . . . ?
Rh1' C37' C36' C35' 28.0(8) . . . . ?
Rh1' C34' C33' C40' 103.3(6) . . . . ?
Rh1' C34' C35' C36' 5.7(10) . . . . ?
Rh1' C33' C40' C39' 25.1(9) . . . . ?
Rh1 P1 C16 C15 -141.0(4) . . . . ?
Rh1 P1 C16 C17 38.9(3) . . . . ?
Rh1 P1 C27 C32 -154.2(3) . . . . ?
Rh1 P1 C27 C28 25.5(4) . . . . ?
Rh1 P1 C21 C26 84.6(4) . . . . ?
Rh1 P1 C21 C22 -92.5(4) . . . . ?
Rh1 C34 C33 C40 -101.9(6) . . . . ?
Rh1 C34 C35 C36 -8.6(7) . . . . ?
Rh1 C37 C38 C39 103.9(5) . . . . ?
Rh1 C37 C36 C35 -34.7(7) . . . . ?
Rh1 C38 C39 C40 -12.5(8) . . . . ?
Rh1 C33 C40 C39 -35.3(8) . . . . ?
P1' C16' C15' C9' -6.8(6) . . . . ?
P1' C16' C15' C20' 172.3(3) . . . . ?
P1' C16' C17' C18' -171.0(4) . . . . ?
P1' C27' C28' C29' 179.6(4) . . . . ?
P1' C21' C26' C25' -179.3(3) . . . . ?
P1' C21' C22' C23' -178.9(4) . . . . ?
P1 C27 C32 C31 -178.5(3) . . . . ?
P1 C27 C28 C29 177.2(4) . . . . ?
P1 C21 C26 C25 -178.2(4) . . . . ?
P1 C21 C22 C23 176.0(4) . . . . ?
O2 S1 C41' F2 -67.9(4) . . . . ?
O2 S1 C41' F3 171.4(3) . . . . ?
O2 S1 C41' F1 51.6(4) . . . . ?
O3 S1 C41' F2 172.9(3) . . . . ?
O3 S1 C41' F3 52.2(4) . . . . ?
O3 S1 C41' F1 -67.6(4) . . . . ?
N1 C13 C12 C9 -4.5(6) . . . . ?
N1 C13 C12 C5 176.6(4) . . . . ?
N1 C13 C8 C7 -178.3(4) . . . . ?
N1 C11 C4 C3 -179.4(4) . . . . ?
O1 S1 C41' F2 52.4(4) . . . . ?
O1 S1 C41' F3 -68.4(4) . . . . ?
O1 S1 C41' F1 171.8(3) . . . . ?
N1' C13' C8' C7' 179.4(4) . . . . ?
N1' C11' C4' C3' -177.9(4) . . . . ?
O3' S1' C026 F1' -176.3(4) . . . . ?
O3' S1' C026 F2' -58.4(4) . . . . ?
O3' S1' C026 F3' 62.4(5) . . . . ?
C9' C15' C20' C19' 177.2(4) . . . . ?
C9' C12' C13' N1' -1.2(6) . . . . ?
C9' C12' C13' C8' 176.9(4) . . . . ?
C9' C12' C5' C6' -177.4(4) . . . . ?
C9' C10' C11' N1' -0.9(6) . . . . ?
C9' C10' C11' C4' -179.5(4) . . . . ?
C16' P1' C27' C32' -83.2(4) . . . . ?
C16' P1' C27' C28' 98.9(4) . . . . ?
C16' P1' C21' C26' 174.1(4) . . . . ?
C16' P1' C21' C22' -6.4(4) . . . . ?
C16' C15' C20' C19' -2.0(6) . . . . ?
C16' C17' C18' C19' -2.9(7) . . . . ?
C15' C9' C12' C13' -179.0(4) . . . . ?
C15' C9' C12' C5' -0.6(6) . . . . ?
C15' C9' C10' C1' 1.7(6) . . . . ?
C15' C9' C10' C11' -180.0(4) . . . . ?
C15' C16' C17' C18' 3.5(6) . . . . ?
C15' C20' C19' C18' 2.6(6) . . . . ?
C15 C9 C12 C13 173.5(4) . . . . ?
C15 C9 C12 C5 -7.7(6) . . . . ?
C15 C20 C19 C18 -0.5(7) . . . . ?
C13 N1 C11 C10 -4.4(6) . . . . ?
C13 N1 C11 C4 175.1(4) . . . . ?
C13 C12 C5 C6 2.6(7) . . . . ?
C13 C8 C7 C6 0.9(8) . . . . ?
C12' C9' C15' C16' 102.5(5) . . . . ?
C12' C9' C15' C20' -76.7(5) . . . . ?
C12' C9' C10' C1' -179.7(4) . . . . ?
C12' C9' C10' C11' -1.4(6) . . . . ?
C12' C13' C8' C7' 1.3(7) . . . . ?
C12' C5' C6' C7' -0.2(7) . . . . ?
C10 C9 C12 C13 -0.2(6) . . . . ?
C10 C9 C12 C5 178.6(4) . . . . ?
C10 C11 C4 C3 0.1(6) . . . . ?
C10 C1 C2 C3 -0.3(7) . . . . ?
C9 C15 C20 C19 178.4(4) . . . . ?
C9 C15 C16 P1 2.9(6) . . . . ?
C9 C15 C16 C17 -176.9(4) . . . . ?
C9 C10 C11 N1 -0.5(6) . . . . ?
C9 C10 C11 C4 180.0(4) . . . . ?
C9 C10 C1 C2 -179.9(4) . . . . ?
C9 C12 C5 C6 -176.2(5) . . . . ?
C11 N1 C13 C12 6.9(6) . . . . ?
C11 N1 C13 C8 -173.7(4) . . . . ?
C11 C10 C9 C15 -170.9(4) . . . . ?
C11 C10 C9 C12 2.7(6) . . . . ?
C11 C10 C1 C2 0.2(6) . . . . ?
C11 C4 C3 C2 -0.2(7) . . . . ?
C20' C19' C18' C17' -0.2(7) . . . . ?
C32' C27' C28' C29' 1.6(7) . . . . ?
C32' C31' C30' C29' 1.5(7) . . . . ?
C1' C10' C11' N1' 177.5(4) . . . . ?
C1' C10' C11' C4' -1.2(6) . . . . ?
C27' P1' C16' C15' 10.7(4) . . . . ?
C27' P1' C16' C17' -175.7(3) . . . . ?
C27' P1' C21' C26' 59.2(4) . . . . ?
C27' P1' C21' C22' -121.3(4) . . . . ?
C27' C32' C31' C30' -1.3(7) . . . . ?
C27' C28' C29' C30' -1.4(7) . . . . ?
C10' C9' C15' C16' -78.9(5) . . . . ?
C10' C9' C15' C20' 101.9(5) . . . . ?
C10' C9' C12' C13' 2.4(6) . . . . ?
C10' C9' C12' C5' -179.2(4) . . . . ?
C10' C1' C2' C3' 0.6(7) . . . . ?
C10' C11' C4' C3' 0.8(7) . . . . ?
C12 C13 C8 C7 1.1(7) . . . . ?
C12 C5 C6 C7 -0.7(9) . . . . ?
C1 C10 C9 C15 9.2(6) . . . . ?
C1 C10 C9 C12 -177.2(4) . . . . ?
C1 C10 C11 N1 179.4(4) . . . . ?
C1 C10 C11 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C20 C15 C9 C10 81.6(5) . . . . ?
C20 C15 C9 C12 -92.1(5) . . . . ?
C20 C15 C16 P1 -178.7(3) . . . . ?
C20 C15 C16 C17 1.4(6) . . . . ?
C20 C19 C18 C17 -0.3(7) . . . . ?
C13' N1' C11' C10' 2.2(6) . . . . ?
C13' N1' C11' C4' -179.2(4) . . . . ?
C13' C12' C5' C6' 1.0(6) . . . . ?
C13' C8' C7' C6' -0.5(7) . . . . ?
C17' C16' C15' C9' 179.9(4) . . . . ?
C17' C16' C15' C20' -1.0(6) . . . . ?
C16 P1 C27 C32 84.6(4) . . . . ?
C16 P1 C27 C28 -95.7(4) . . . . ?
C16 P1 C21 C26 -157.7(4) . . . . ?
C16 P1 C21 C22 25.2(4) . . . . ?
C16 C15 C9 C10 -100.0(5) . . . . ?
C16 C15 C9 C12 86.4(5) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 1.7(7) . . . . ?
C21' P1' C16' C15' -96.8(4) . . . . ?
C21' P1' C16' C17' 76.8(3) . . . . ?
C21' P1' C27' C32' 23.5(4) . . . . ?
C21' P1' C27' C28' -154.4(3) . . . . ?
C21' C22' C23' C24' -0.9(8) . . . . ?
C11' N1' C13' C12' -1.2(6) . . . . ?
C11' N1' C13' C8' -179.2(4) . . . . ?
C11' C4' C3' C2' 0.4(8) . . . . ?
C27 P1 C16 C15 -15.0(4) . . . . ?
C27 P1 C16 C17 164.9(3) . . . . ?
C27 P1 C21 C26 -43.3(4) . . . . ?
C27 P1 C21 C22 139.6(4) . . . . ?
C27 C32 C31 C30 1.2(7) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
O1' S1' C026 F1' -52.5(5) . . . . ?
O1' S1' C026 F2' 65.4(5) . . . . ?
O1' S1' C026 F3' -173.8(5) . . . . ?
C4' C3' C2' C1' -1.1(8) . . . . ?
C8 C13 C12 C9 176.1(4) . . . . ?
C8 C13 C12 C5 -2.8(6) . . . . ?
C5 C6 C7 C8 -1.2(9) . . . . ?
C25' C24' C23' C22' -0.7(8) . . . . ?
C21 P1 C16 C15 94.2(4) . . . . ?
C21 P1 C16 C17 -85.9(3) . . . . ?
C21 P1 C27 C32 -24.9(4) . . . . ?
C21 P1 C27 C28 154.8(4) . . . . ?
C21 C26 C25 C24 1.7(8) . . . . ?
C21 C22 C23 C24 2.8(8) . . . . ?
C32 C27 C28 C29 -3.1(7) . . . . ?
C32 C31 C30 C29 -2.9(8) . . . . ?
C31' C32' C27' P1' -178.2(3) . . . . ?
C31' C32' C27' C28' -0.3(6) . . . . ?
C31' C30' C29' C28' -0.1(7) . . . . ?
C24' C25' C26' C21' -2.8(7) . . . . ?
C14 N1 C13 C12 -170.9(4) . . . . ?
C14 N1 C13 C8 8.5(6) . . . . ?
C14 N1 C11 C10 173.4(4) . . . . ?
C14 N1 C11 C4 -7.1(6) . . . . ?
C5' C12' C13' N1' -179.6(4) . . . . ?
C5' C12' C13' C8' -1.5(6) . . . . ?
C5' C6' C7' C8' -0.1(8) . . . . ?
C26' C21' C22' C23' 0.7(7) . . . . ?
C26' C25' C24' C23' 2.4(7) . . . . ?
C18 C17 C16 P1 177.9(4) . . . . ?
C18 C17 C16 C15 -2.2(6) . . . . ?
C2' C1' C10' C9' 178.8(4) . . . . ?
C2' C1' C10' C11' 0.5(6) . . . . ?
C34 C33 C40 C39 46.0(10) . . . . ?
C34 C35 C36 C37 29.5(8) . . . . ?
C28 C27 C32 C31 1.8(7) . . . . ?
C28 C29 C30 C31 1.6(9) . . . . ?
C26 C21 C22 C23 -1.2(7) . . . . ?
C22 C21 C26 C25 -1.0(7) . . . . ?
C14' N1' C13' C12' 178.2(4) . . . . ?
C14' N1' C13' C8' 0.1(6) . . . . ?
C14' N1' C11' C10' -177.1(4) . . . . ?
C14' N1' C11' C4' 1.5(6) . . . . ?
C38' C39' C40' C33' -17.6(10) . . . . ?
C38' C37' C36' C35' -52.8(9) . . . . ?
C22' C21' C26' C25' 1.2(7) . . . . ?
C37 C38 C39 C40 -93.1(8) . . . . ?
C38 C37 C36 C35 47.0(8) . . . . ?
C38 C39 C40 C33 31.5(10) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C33 C34 C35 C36 -89.5(7) . . . . ?
C39' C38' C37' Rh1' -104.7(5) . . . . ?
C39' C38' C37' C36' -4.7(9) . . . . ?
C37' C38' C39' C40' 83.9(8) . . . . ?
C37' C36' C35' C34' -23.1(11) . . . . ?
C34' C33' C40' C39' -56.5(10) . . . . ?
C33' C34' C35' C36' 86.2(9) . . . . ?
C25 C24 C23 C22 -2.1(9) . . . . ?
C35 C34 C33 Rh1 105.1(5) . . . . ?
C35 C34 C33 C40 3.2(9) . . . . ?
C36 C37 C38 Rh1 -99.6(5) . . . . ?
C36 C37 C38 C39 4.3(8) . . . . ?
C35' C34' C33' Rh1' -106.0(6) . . . . ?
C35' C34' C33' C40' -2.7(9) . . . . ?
O2' S1' C026 F1' 65.4(4) . . . . ?
O2' S1' C026 F2' -176.8(4) . . . . ?
O2' S1' C026 F3' -55.9(5) . . . . ?
