#------------------------------------------------------------------------------
#$Date: 2025-12-10 00:30:17 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304150 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576405.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_1576405
loop_
_publ_author_name
'Yan, Liping'
'Moriyama, Takumi'
'Akita, Yutaro'
'Muratsugu, Satoshi'
'Tada, Mizuki'
'Yamashita, Makoto'
'Morimoto, Yuma'
_publ_section_title
;
 Low-oxidation state dirhodium complex produced by four-electron reduction
 of dirhodium(ii) complex supported by a flexible macrocyclic ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07037F
_journal_year                    2026
_chemical_formula_moiety
'C32 H46 Cl3 N6 Rh2, 1.761(C2 H3 N), C F3 O3 S, 0.239(C4 H10 O)'
_chemical_formula_sum            'C37.5 H53.74 Cl3 F3 N7.75 O3.25 Rh2 S'
_chemical_formula_weight         1066.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-12 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9664(4)
_cell_length_b                   15.6304(3)
_cell_length_c                   16.1234(3)
_cell_measurement_reflns_used    21824
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.8820
_cell_measurement_theta_min      2.0400
_cell_volume                     4473.53(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  67.00   0.50    0.40    --    5.96  37.00  30.00  144
  2  ω     29.00  68.00   0.50    0.40    --   -4.17  53.00 -71.00   78
  3  ω    -14.00  28.00   0.50    0.40    --   -4.17 -99.00-150.00   84
  4  ω    -17.00  38.00   0.50    0.40    --    5.96 -99.00 -90.00  110
  5  ω    -75.00 -37.00   0.50    0.40    --   -4.17 -53.00 144.00   76
  6  ω    -14.00  11.00   0.50    0.40    --   -4.17 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         8796
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+28.4788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8039
_reflns_number_total             8796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07037f2.cif
_cod_data_source_block           088-01-109-3ym
_cod_original_formula_sum        'C37.50 H53.74 Cl3 F3 N7.75 O3.25 Rh2 S'
_cod_database_code               1576405
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-O41
 1.41 with sigma of 0.02
 O41-C42
 1.41 with sigma of 0.02
 C39-C40
 1.54 with sigma of 0.02
 C42-C43
 1.54 with sigma of 0.02
 C18-C16 = C19-C16 = C17-C16
 1.54 with sigma of 0.02
 C18A-C16A = C19A-C16A = C17A-C16A
 1.54 with sigma of 0.02
 F2A-C37A \\sim F2-C37
 with sigma of 0.02
 S1-O2 \\sim S1-O3
 with sigma of 0.02
 S1-C37 \\sim S1A-C37A
 with sigma of 0.02
 F3-C37 \\sim F1A-C37A
 with sigma of 0.02
 S1A-O3A \\sim S1-O1
 with sigma of 0.02
 F3A-C37A \\sim F1-C37
 with sigma of 0.02
 S1A-O1A \\sim S1A-O2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C42 \\sim O41 \\sim C40 \\sim C39: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C19 \\sim C18: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C22 \\sim C21 \\sim C20 \\sim N4 \\sim C24 \\sim C23: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
C18 \\sim C16 \\sim C19 \\sim C17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C18A \\sim C16A \\sim C19A \\sim C17A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C40, C43, C42, O41, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C16, C19, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18A, C16A, C19A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2A)=Sof(O1A)=Sof(S1A)=Sof(O3A)=Sof(F3A)=Sof(C37A)=Sof(F1A)=Sof(F2A)=1-
 FVAR(1)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(F1)=Sof(F3)=Sof(F2)=Sof(C37)=Sof(O3)=FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(O41)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(2)
 Sof(C33)=Sof(N8)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Fixed Sof: C18(0.25) H18A(0.25) H18B(0.25) H18C(0.25) C16(0.25) C19(0.25)
 H19A(0.25) H19B(0.25) H19C(0.25) Cl3(0.7) Cl6(0.3) C17(0.25) H17A(0.25)
 H17B(0.25) H17C(0.25) C19A(0.75) H19D(0.75) H19E(0.75) H19F(0.75) C16A(0.75)
 C18A(0.75) H18D(0.75) H18E(0.75) H18F(0.75) C17A(0.75) H17D(0.75) H17E(0.75)
 H17F(0.75)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B),
 C40(H40A,H40B), C42(H42A,H42B)
6.b Me refined with riding coordinates:
 C39(H39A,H39B,H39C)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C21(H21), C23(H23)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C32(H32A,
 H32B,H32C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C),
 C43(H43A,H43B,H43C), C17(H17A,H17B,H17C), C19A(H19D,H19E,H19F), C18A(H18D,H18E,
 H18F), C17A(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.79691(2) 0.33084(2) 0.19777(2) 0.01572(10) Uani 1 1 d . . . . .
Rh2 Rh 0.88673(2) 0.44151(3) 0.27899(2) 0.02407(12) Uani 1 1 d . . . . .
Cl2 Cl 0.91034(7) 0.37794(10) 0.14938(8) 0.0289(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75154(8) 0.23219(9) 0.08423(8) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.7181(2) 0.3152(3) 0.2623(2) 0.0167(8) Uani 1 1 d . . . . .
N3 N 0.7215(2) 0.4193(3) 0.1437(2) 0.0181(8) Uani 1 1 d . . . . .
N5 N 0.9379(2) 0.3556(3) 0.3650(3) 0.0241(10) Uani 1 1 d . . . . .
N2 N 0.8402(2) 0.2323(3) 0.2733(3) 0.0206(9) Uani 1 1 d . . . . .
N4 N 0.8428(3) 0.4736(3) 0.3749(3) 0.0259(10) Uani 1 1 d . U . . .
N6 N 0.8237(3) 0.5440(3) 0.2323(3) 0.0340(12) Uani 1 1 d . . . . .
C7 C 0.7254(3) 0.2533(3) 0.3216(3) 0.0194(10) Uani 1 1 d . . . . .
C11 C 0.6546(3) 0.3624(3) 0.2451(3) 0.0203(10) Uani 1 1 d . . . . .
C27 C 0.9197(3) 0.3641(4) 0.4393(3) 0.0244(11) Uani 1 1 d . . . . .
C12 C 0.7966(3) 0.2055(3) 0.3251(3) 0.0207(10) Uani 1 1 d . . . . .
C20 C 0.8643(3) 0.4310(3) 0.4474(3) 0.0252(11) Uani 1 1 d . U . . .
C14 C 0.6587(3) 0.4217(3) 0.1733(3) 0.0197(10) Uani 1 1 d . . . . .
C4 C 0.7317(3) 0.4704(3) 0.0692(3) 0.0227(11) Uani 1 1 d . . . . .
H4A H 0.685035 0.466847 0.027701 0.027 Uiso 1 1 calc R U . . .
H4B H 0.773006 0.445072 0.043302 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9112(3) 0.1872(4) 0.2658(3) 0.0286(12) Uani 1 1 d . . . . .
H1A H 0.928389 0.204967 0.212944 0.034 Uiso 1 1 calc R U . . .
H1B H 0.901320 0.124875 0.262341 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9516(3) 0.3145(4) 0.5162(3) 0.0302(12) Uani 1 1 d . . . . .
H28A H 0.910886 0.284693 0.538229 0.045 Uiso 1 1 calc R U . . .
H28B H 0.976800 0.353880 0.558895 0.045 Uiso 1 1 calc R U . . .
H28C H 0.988145 0.272666 0.501710 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6692(3) 0.2402(4) 0.3697(3) 0.0255(12) Uani 1 1 d . . . . .
H8 H 0.675307 0.198285 0.412892 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7861(4) 0.5235(4) 0.5155(3) 0.0334(13) Uani 1 1 d . U . . .
C25 C 0.7880(4) 0.5822(4) 0.2857(4) 0.0397(16) Uani 1 1 d . . . . .
C13 C 0.8112(3) 0.1321(4) 0.3844(4) 0.0309(13) Uani 1 1 d . . . . .
H13A H 0.768751 0.092120 0.374780 0.046 Uiso 1 1 calc R U . . .
H13B H 0.817038 0.153315 0.442297 0.046 Uiso 1 1 calc R U . . .
H13C H 0.857415 0.102719 0.375285 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9736(3) 0.2046(4) 0.3387(4) 0.0345(14) Uani 1 1 d . . . . .
H2A H 0.956275 0.185923 0.391171 0.041 Uiso 1 1 calc R U . . .
H2B H 1.017733 0.168988 0.331350 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7975(4) 0.5412(4) 0.3695(3) 0.0341(13) Uani 1 1 d . U . . .
C9 C 0.6036(3) 0.2885(4) 0.3545(3) 0.0317(13) Uani 1 1 d . . . . .
C10 C 0.5969(3) 0.3503(4) 0.2910(3) 0.0292(13) Uani 1 1 d . . . . .
H10 H 0.552423 0.383930 0.279466 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8350(3) 0.4555(3) 0.5186(3) 0.0275(11) Uani 1 1 d . U . . .
H21 H 0.848718 0.425146 0.569711 0.033 Uiso 1 1 calc R U . . .
C3 C 0.9990(3) 0.2968(4) 0.3491(3) 0.0329(14) Uani 1 1 d . . . . .
H3A H 1.041100 0.300746 0.396418 0.039 Uiso 1 1 calc R U . . .
H3B H 1.018172 0.315456 0.297591 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7495(3) 0.5638(4) 0.0882(3) 0.0320(13) Uani 1 1 d . . . . .
H5A H 0.707570 0.589216 0.113058 0.038 Uiso 1 1 calc R U . . .
H5B H 0.751843 0.593844 0.034566 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7669(4) 0.5675(4) 0.4388(4) 0.0395(14) Uani 1 1 d . U . . .
H23 H 0.733183 0.614654 0.434849 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5909(3) 0.4744(4) 0.1403(4) 0.0329(13) Uani 1 1 d . . . . .
H15A H 0.588599 0.524311 0.176501 0.049 Uiso 1 1 calc R U . . .
H15B H 0.545339 0.439798 0.139551 0.049 Uiso 1 1 calc R U . . .
H15C H 0.594567 0.493426 0.083124 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8230(4) 0.5801(4) 0.1474(3) 0.0381(15) Uani 1 1 d . . . . .
H6A H 0.865208 0.555028 0.122742 0.046 Uiso 1 1 calc R U . . .
H6B H 0.831575 0.642612 0.152390 0.046 Uiso 1 1 calc R U . . .
C18 C 0.469(2) 0.277(2) 0.359(3) 0.023(8) Uiso 0.25 1 d D U P A 1
H18A H 0.428426 0.275510 0.392784 0.035 Uiso 0.25 1 calc R U P A 1
H18B H 0.473013 0.220525 0.332625 0.035 Uiso 0.25 1 calc R U P A 1
H18C H 0.457775 0.320174 0.314568 0.035 Uiso 0.25 1 calc R U P A 1
N7 N 0.5756(5) 0.5734(5) 0.3390(5) 0.074(2) Uani 1 1 d . . . . .
C29 C 0.7507(4) 0.5533(4) 0.5919(4) 0.0382(15) Uani 1 1 d . . . . .
C16 C 0.5438(18) 0.2986(14) 0.4144(18) 0.019(7) Uiso 0.25 1 d D U P A 1
C31 C 0.7719(5) 0.6474(5) 0.6118(4) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.826863 0.653067 0.622476 0.086 Uiso 1 1 calc R U . . .
H31B H 0.750942 0.665576 0.661552 0.086 Uiso 1 1 calc R U . . .
H31C H 0.751368 0.683378 0.563883 0.086 Uiso 1 1 calc R U . . .
C36 C 0.4367(5) 0.6243(6) 0.3118(5) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.414488 0.608696 0.254395 0.089 Uiso 1 1 calc R U . . .
H36B H 0.435247 0.686590 0.318191 0.089 Uiso 1 1 calc R U . . .
H36C H 0.408084 0.597247 0.351674 0.089 Uiso 1 1 calc R U . . .
C26 C 0.7418(6) 0.6615(4) 0.2722(4) 0.066(3) Uani 1 1 d . . . . .
H26A H 0.748153 0.687270 0.218348 0.099 Uiso 1 1 calc R U . . .
H26B H 0.758306 0.702117 0.317662 0.099 Uiso 1 1 calc R U . . .
H26C H 0.688637 0.647320 0.271816 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7771(6) 0.4978(5) 0.6684(4) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.765020 0.437795 0.654756 0.101 Uiso 1 1 calc R U . . .
H32B H 0.751617 0.515824 0.714996 0.101 Uiso 1 1 calc R U . . .
H32C H 0.831686 0.504064 0.684599 0.101 Uiso 1 1 calc R U . . .
C35 C 0.5144(5) 0.5952(6) 0.3281(5) 0.057(2) Uani 1 1 d . . . . .
C30 C 0.6661(5) 0.5451(7) 0.5711(5) 0.071(3) Uani 1 1 d . . . . .
H30A H 0.647705 0.580612 0.522133 0.106 Uiso 1 1 calc R U . . .
H30B H 0.642992 0.564149 0.619149 0.106 Uiso 1 1 calc R U . . .
H30C H 0.652725 0.485190 0.558551 0.106 Uiso 1 1 calc R U . . .
C19 C 0.537(2) 0.3855(17) 0.456(2) 0.041(9) Uiso 0.25 1 d D U P A 1
H19A H 0.511786 0.425843 0.414038 0.062 Uiso 0.25 1 calc R U P A 1
H19B H 0.587145 0.406940 0.478307 0.062 Uiso 0.25 1 calc R U P A 1
H19C H 0.507085 0.379341 0.501506 0.062 Uiso 0.25 1 calc R U P A 1
S1 S 0.35112(15) 0.40869(18) 0.16961(17) 0.0248(8) Uani 0.560(5) 1 d D . P B 1
O1 O 0.3036(11) 0.4703(18) 0.1190(17) 0.034(6) Uani 0.560(5) 1 d D . P B 1
O2 O 0.4230(13) 0.440(3) 0.2104(15) 0.037(6) Uani 0.560(5) 1 d D . P B 1
F1 F 0.4329(8) 0.2827(11) 0.1262(12) 0.054(4) Uani 0.560(5) 1 d D . P B 1
F3 F 0.4070(4) 0.3804(5) 0.0316(4) 0.0422(19) Uani 0.560(5) 1 d D . P B 1
F2 F 0.3221(5) 0.2908(6) 0.0545(6) 0.042(2) Uani 0.560(5) 1 d D . P B 1
C37 C 0.3801(8) 0.3370(8) 0.0918(9) 0.018(3) Uani 0.560(5) 1 d D . P B 1
O3 O 0.3136(4) 0.3528(5) 0.2204(4) 0.0328(18) Uani 0.560(5) 1 d D . P B 1
O2A O 0.4154(19) 0.454(3) 0.2227(17) 0.040(8) Uani 0.440(5) 1 d D . P B 2
O1A O 0.4150(5) 0.4792(7) 0.0741(6) 0.046(3) Uani 0.440(5) 1 d D . P B 2
S1A S 0.37911(19) 0.4427(2) 0.1382(2) 0.0236(10) Uani 0.440(5) 1 d D . P B 2
O3A O 0.2984(12) 0.454(2) 0.131(2) 0.036(7) Uani 0.440(5) 1 d D . P B 2
F3A F 0.4582(10) 0.3037(14) 0.1357(18) 0.048(5) Uani 0.440(5) 1 d D . P B 2
C37A C 0.3872(13) 0.3300(10) 0.1209(12) 0.037(6) Uani 0.440(5) 1 d D . P B 2
F1A F 0.3524(6) 0.2845(7) 0.1734(8) 0.080(4) Uani 0.440(5) 1 d D . P B 2
F2A F 0.3605(8) 0.3064(12) 0.0436(11) 0.074(5) Uani 0.440(5) 1 d D . P B 2
C33 C 0.8749(7) 0.8386(9) 0.4248(8) 0.057(3) Uani 0.761(10) 1 d . . P C 1
Cl3 Cl 1.0025(2) 0.5242(3) 0.3098(3) 0.0383(9) Uani 0.7 1 d . . P D 1
N8 N 0.8721(6) 0.7966(9) 0.4864(7) 0.084(4) Uani 0.761(10) 1 d . . P C 1
C34 C 0.8763(7) 0.8866(12) 0.3489(9) 0.103(6) Uani 0.761(10) 1 d . . P C 1
H34A H 0.830283 0.920836 0.336408 0.154 Uiso 0.761(10) 1 calc R U P C 1
H34B H 0.879387 0.846995 0.302372 0.154 Uiso 0.761(10) 1 calc R U P C 1
H34C H 0.920298 0.924462 0.356132 0.154 Uiso 0.761(10) 1 calc R U P C 1
Cl6 Cl 0.9802(5) 0.5512(6) 0.3178(7) 0.037(2) Uani 0.3 1 d . . P D 2
C43 C 0.8914(18) 0.791(3) 0.3350(17) 0.062(8) Uani 0.239(10) 1 d D U P C -1
H43A H 0.848222 0.766953 0.297930 0.093 Uiso 0.239(10) 1 calc R U P C -1
H43B H 0.935417 0.754378 0.335009 0.093 Uiso 0.239(10) 1 calc R U P C -1
H43C H 0.902348 0.848454 0.314874 0.093 Uiso 0.239(10) 1 calc R U P C -1
O41 O 0.9193(15) 0.8566(19) 0.4777(15) 0.078(7) Uani 0.239(10) 1 d D U P C -1
C40 C 0.9312(19) 0.943(2) 0.456(2) 0.079(8) Uani 0.239(10) 1 d D U P C -1
H40A H 0.882641 0.970670 0.461494 0.095 Uiso 0.239(10) 1 calc R U P C -1
H40B H 0.932745 0.940107 0.395278 0.095 Uiso 0.239(10) 1 calc R U P C -1
C42 C 0.873(2) 0.798(3) 0.4254(18) 0.068(8) Uani 0.239(10) 1 d D U P C -1
H42A H 0.819396 0.816219 0.422376 0.081 Uiso 0.239(10) 1 calc R U P C -1
H42B H 0.877572 0.740750 0.451676 0.081 Uiso 0.239(10) 1 calc R U P C -1
C39 C 0.990(2) 1.012(3) 0.488(4) 0.086(11) Uani 0.239(10) 1 d D U P C -1
H39A H 0.977967 1.064558 0.455603 0.129 Uiso 0.239(10) 1 calc R U P C -1
H39B H 0.989180 1.022867 0.547342 0.129 Uiso 0.239(10) 1 calc R U P C -1
H39C H 1.040147 0.991778 0.479986 0.129 Uiso 0.239(10) 1 calc R U P C -1
C17 C 0.5620(15) 0.2317(14) 0.4833(15) 0.021(5) Uiso 0.25 1 d D U P A 1
H17A H 0.517129 0.220731 0.509226 0.032 Uiso 0.25 1 calc R U P A 1
H17B H 0.602718 0.252837 0.525903 0.032 Uiso 0.25 1 calc R U P A 1
H17C H 0.578016 0.178580 0.458966 0.032 Uiso 0.25 1 calc R U P A 1
C19A C 0.5328(8) 0.3499(10) 0.4567(8) 0.069(4) Uani 0.75 1 d D U P A 2
H19D H 0.580817 0.360739 0.493026 0.104 Uiso 0.75 1 calc R U P A 2
H19E H 0.492943 0.342522 0.491331 0.104 Uiso 0.75 1 calc R U P A 2
H19F H 0.520440 0.398497 0.418662 0.104 Uiso 0.75 1 calc R U P A 2
C16A C 0.5392(5) 0.2691(8) 0.4057(5) 0.031(2) Uani 0.75 1 d D U P A 2
C18A C 0.4648(6) 0.2519(10) 0.3479(9) 0.039(3) Uani 0.75 1 d D U P A 2
H18D H 0.452256 0.300989 0.310484 0.059 Uiso 0.75 1 calc R U P A 2
H18E H 0.424631 0.243258 0.381854 0.059 Uiso 0.75 1 calc R U P A 2
H18F H 0.469787 0.200561 0.314344 0.059 Uiso 0.75 1 calc R U P A 2
C17A C 0.5549(5) 0.1910(9) 0.4633(7) 0.058(3) Uani 0.75 1 d D U P A 2
H17D H 0.563347 0.140720 0.429634 0.087 Uiso 0.75 1 calc R U P A 2
H17E H 0.511670 0.180756 0.492218 0.087 Uiso 0.75 1 calc R U P A 2
H17F H 0.599880 0.201726 0.504738 0.087 Uiso 0.75 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
Cl2 Rh1 Rh2 57.66(4) . . ?
Cl2 Rh1 Cl1 98.73(5) . . ?
Cl1 Rh1 Rh2 156.39(4) . . ?
N1 Rh1 Rh2 105.59(12) . . ?
N1 Rh1 Cl2 163.24(13) . . ?
N1 Rh1 Cl1 98.02(13) . . ?
N1 Rh1 N3 79.58(17) . . ?
N1 Rh1 N2 79.82(17) . . ?
N3 Rh1 Rh2 94.87(12) . . ?
N3 Rh1 Cl2 101.19(12) . . ?
N3 Rh1 Cl1 89.11(12) . . ?
N3 Rh1 N2 159.25(16) . . ?
N2 Rh1 Rh2 93.00(12) . . ?
N2 Rh1 Cl2 99.24(12) . . ?
N2 Rh1 Cl1 91.33(12) . . ?
Cl2 Rh2 Rh1 57.56(3) . . ?
Cl2 Rh2 Cl3 97.86(10) . . ?
Cl2 Rh2 Cl6 108.0(2) . . ?
N5 Rh2 Rh1 94.82(13) . . ?
N5 Rh2 Cl2 101.33(13) . . ?
N5 Rh2 Cl3 85.97(15) . . ?
N5 Rh2 Cl6 94.0(3) . . ?
N4 Rh2 Rh1 106.43(13) . . ?
N4 Rh2 Cl2 163.96(13) . . ?
N4 Rh2 N5 79.73(19) . . ?
N4 Rh2 N6 79.4(2) . . ?
N4 Rh2 Cl3 98.18(16) . . ?
N4 Rh2 Cl6 87.8(3) . . ?
N6 Rh2 Rh1 94.06(13) . . ?
N6 Rh2 Cl2 99.56(14) . . ?
N6 Rh2 N5 158.94(19) . . ?
N6 Rh2 Cl3 93.87(17) . . ?
N6 Rh2 Cl6 82.1(3) . . ?
Cl3 Rh2 Rh1 155.14(10) . . ?
Cl6 Rh2 Rh1 164.4(3) . . ?
Rh1 Cl2 Rh2 64.78(3) . . ?
C7 N1 Rh1 118.7(3) . . ?
C11 N1 Rh1 119.7(3) . . ?
C11 N1 C7 121.5(4) . . ?
C14 N3 Rh1 115.0(3) . . ?
C14 N3 C4 120.6(4) . . ?
C4 N3 Rh1 124.0(3) . . ?
C27 N5 Rh2 114.1(4) . . ?
C27 N5 C3 121.5(5) . . ?
C3 N5 Rh2 123.8(3) . . ?
C12 N2 Rh1 114.5(3) . . ?
C12 N2 C1 120.8(5) . . ?
C1 N2 Rh1 124.4(3) . . ?
C20 N4 Rh2 118.3(4) . . ?
C24 N4 Rh2 118.8(4) . . ?
C24 N4 C20 122.7(5) . . ?
C25 N6 Rh2 114.9(4) . . ?
C25 N6 C6 120.3(5) . . ?
C6 N6 Rh2 124.5(4) . . ?
N1 C7 C12 112.3(4) . . ?
N1 C7 C8 120.3(5) . . ?
C8 C7 C12 127.5(5) . . ?
N1 C11 C14 110.9(4) . . ?
N1 C11 C10 119.8(5) . . ?
C10 C11 C14 129.2(5) . . ?
N5 C27 C20 115.3(5) . . ?
N5 C27 C28 126.3(5) . . ?
C20 C27 C28 118.4(5) . . ?
N2 C12 C7 114.7(4) . . ?
N2 C12 C13 126.6(5) . . ?
C7 C12 C13 118.7(5) . . ?
N4 C20 C27 112.6(5) . . ?
N4 C20 C21 119.1(5) . . ?
C21 C20 C27 128.3(5) . . ?
N3 C14 C11 114.7(4) . . ?
N3 C14 C15 126.3(5) . . ?
C11 C14 C15 118.9(4) . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
N3 C4 C5 114.0(4) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
N2 C1 C2 113.2(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 C29 123.0(5) . . ?
C23 C22 C29 118.5(5) . . ?
N6 C25 C24 114.1(5) . . ?
N6 C25 C26 127.5(6) . . ?
C24 C25 C26 118.4(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.5(5) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
N4 C24 C25 112.8(5) . . ?
N4 C24 C23 119.9(5) . . ?
C23 C24 C25 127.3(6) . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 C16 126.3(10) . . ?
C8 C9 C16A 118.8(6) . . ?
C10 C9 C16 113.2(10) . . ?
C10 C9 C16A 122.5(6) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
N5 C3 C2 112.9(4) . . ?
N5 C3 H3A 109.0 . . ?
N5 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C4 C5 C6 115.0(5) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23 120.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C6 C5 113.4(5) . . ?
N6 C6 H6A 108.9 . . ?
N6 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C31 C29 C22 109.6(6) . . ?
C32 C29 C22 111.0(5) . . ?
C32 C29 C31 109.8(6) . . ?
C30 C29 C22 108.8(5) . . ?
C30 C29 C31 109.6(6) . . ?
C30 C29 C32 108.0(7) . . ?
C18 C16 C9 104(2) . . ?
C19 C16 C9 118(2) . . ?
C19 C16 C18 109(2) . . ?
C17 C16 C9 107(2) . . ?
C17 C16 C18 110(3) . . ?
C17 C16 C19 108(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C35 C36 178.3(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 S1 C37 103.2(11) . . ?
O2 S1 O1 116(2) . . ?
O2 S1 C37 101.2(13) . . ?
O3 S1 O1 115.9(12) . . ?
O3 S1 O2 114.5(14) . . ?
O3 S1 C37 103.2(6) . . ?
F1 C37 S1 111.6(12) . . ?
F1 C37 F3 108.3(13) . . ?
F1 C37 F2 107.5(12) . . ?
F3 C37 S1 111.3(8) . . ?
F2 C37 S1 111.0(10) . . ?
F2 C37 F3 107.1(11) . . ?
O2A S1A O3A 111(2) . . ?
O2A S1A C37A 103(2) . . ?
O1A S1A O2A 117.0(19) . . ?
O1A S1A O3A 117.1(15) . . ?
O1A S1A C37A 103.0(9) . . ?
O3A S1A C37A 102.4(18) . . ?
F3A C37A S1A 112.1(18) . . ?
F3A C37A F1A 104.6(18) . . ?
F1A C37A S1A 111.6(13) . . ?
F2A C37A S1A 113.4(14) . . ?
F2A C37A F3A 106.4(18) . . ?
F2A C37A F1A 108.2(19) . . ?
N8 C33 C34 177.7(18) . . ?
N8 C33 C43 120.3(18) . . ?
N8 C33 C40 109.2(15) . . ?
C34 C33 C43 58.0(15) . . ?
C34 C33 C40 73.1(14) . . ?
C43 C33 C40 115.9(19) . . ?
O41 C33 N8 67.6(16) . . ?
O41 C33 C34 115(2) . . ?
O41 C33 C43 124.6(19) . . ?
O41 C33 C40 45.8(16) . . ?
C42 C33 N8 55(3) . . ?
C42 C33 C34 123(4) . . ?
C42 C33 C43 66(3) . . ?
C42 C33 O41 106(3) . . ?
C42 C33 C40 150(4) . . ?
C33 N8 O41 53.0(13) . . ?
C42 N8 C33 32(2) . . ?
C42 N8 O41 77(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 C43 69.3(14) . . ?
C33 C34 C42 16.7(11) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C43 C34 H34A 131.5 . . ?
C43 C34 H34B 41.0 . . ?
C43 C34 H34C 116.5 . . ?
C43 C34 C42 53.3(11) . . ?
C42 C34 H34A 115.2 . . ?
C42 C34 H34B 92.9 . . ?
C42 C34 H34C 118.8 . . ?
C33 C43 H43A 117.7 . . ?
C33 C43 H43B 120.3 . . ?
C33 C43 H43C 87.5 . . ?
C34 C43 C33 52.7(13) . . ?
C34 C43 H43A 109.0 . . ?
C34 C43 H43B 137.1 . . ?
C34 C43 H43C 38.2 . . ?
C34 C43 C42 74(2) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 C33 22.0(16) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C33 O41 N8 59.4(17) . . ?
C33 O41 C40 100(3) . . ?
C33 O41 C42 25.3(19) . . ?
N8 O41 C40 148(3) . . ?
N8 O41 C42 42.2(15) . . ?
C40 O41 C42 124(3) . . ?
C33 C40 H40A 87.8 . . ?
C33 C40 H40B 78.4 . . ?
O41 C40 C33 34.3(13) . . ?
O41 C40 H40A 103.4 . . ?
O41 C40 H40B 103.4 . . ?
O41 C40 C39 135(3) . . ?
H40A C40 H40B 105.2 . . ?
C39 C40 C33 168(3) . . ?
C39 C40 H40A 103.4 . . ?
C39 C40 H40B 103.4 . . ?
C33 C42 N8 93(4) . . ?
C33 C42 C34 41(3) . . ?
C33 C42 C43 92(4) . . ?
C33 C42 O41 48(3) . . ?
C33 C42 H42A 77.2 . . ?
C33 C42 H42B 155.3 . . ?
N8 C42 C34 133(3) . . ?
N8 C42 C43 167(4) . . ?
N8 C42 O41 61(2) . . ?
N8 C42 H42A 84.3 . . ?
N8 C42 H42B 64.3 . . ?
C34 C42 H42A 83.6 . . ?
C34 C42 H42B 161.1 . . ?
C43 C42 C34 53(2) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
O41 C42 C34 81(2) . . ?
O41 C42 C43 114(3) . . ?
O41 C42 H42A 108.8 . . ?
O41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
C19A C16A C9 104.5(8) . . ?
C19A C16A C18A 110.0(10) . . ?
C19A C16A C17A 110.8(9) . . ?
C18A C16A C9 111.3(8) . . ?
C18A C16A C17A 106.9(10) . . ?
C17A C16A C9 113.3(7) . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 Rh2 2.5804(5) . ?
Rh1 Cl2 2.4073(13) . ?
Rh1 Cl1 2.4357(13) . ?
Rh1 N1 1.897(4) . ?
Rh1 N3 2.036(4) . ?
Rh1 N2 2.041(4) . ?
Rh2 Cl2 2.4100(14) . ?
Rh2 N5 2.044(4) . ?
Rh2 N4 1.908(5) . ?
Rh2 N6 2.037(5) . ?
Rh2 Cl3 2.434(4) . ?
Rh2 Cl6 2.413(11) . ?
N1 C7 1.352(6) . ?
N1 C11 1.351(6) . ?
N3 C14 1.293(6) . ?
N3 C4 1.476(6) . ?
N5 C27 1.297(7) . ?
N5 C3 1.485(7) . ?
N2 C12 1.299(7) . ?
N2 C1 1.479(6) . ?
N4 C20 1.348(7) . ?
N4 C24 1.329(8) . ?
N6 C25 1.296(8) . ?
N6 C6 1.479(7) . ?
C7 C12 1.474(7) . ?
C7 C8 1.381(7) . ?
C11 C14 1.494(7) . ?
C11 C10 1.377(7) . ?
C27 C20 1.463(8) . ?
C27 C28 1.498(7) . ?
C12 C13 1.491(7) . ?
C20 C21 1.390(8) . ?
C14 C15 1.497(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(8) . ?
C22 C21 1.373(8) . ?
C22 C23 1.411(8) . ?
C22 C29 1.543(8) . ?
C25 C24 1.481(8) . ?
C25 C26 1.489(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(9) . ?
C24 C23 1.382(9) . ?
C9 C10 1.399(8) . ?
C9 C16 1.56(3) . ?
C9 C16A 1.552(10) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(8) . ?
C23 H23 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.537(19) . ?
N7 C35 1.139(11) . ?
C29 C31 1.540(9) . ?
C29 C32 1.522(9) . ?
C29 C30 1.510(11) . ?
C16 C19 1.527(18) . ?
C16 C17 1.523(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.453(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S1 O1 1.451(18) . ?
S1 O2 1.443(18) . ?
S1 C37 1.818(11) . ?
S1 O3 1.435(7) . ?
F1 C37 1.329(14) . ?
F3 C37 1.334(17) . ?
F2 C37 1.333(15) . ?
O2A S1A 1.43(2) . ?
O1A S1A 1.419(10) . ?
S1A O3A 1.448(19) . ?
S1A C37A 1.793(16) . ?
F3A C37A 1.327(18) . ?
C37A F1A 1.33(2) . ?
C37A F2A 1.317(16) . ?
C33 N8 1.197(15) . ?
C33 C34 1.439(17) . ?
C33 C43 1.69(4) . ?
C33 O41 1.11(3) . ?
C33 C40 1.94(4) . ?
C33 C42 0.63(4) . ?
N8 O41 1.29(3) . ?
N8 C42 0.98(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C43 1.53(4) . ?
C34 C42 1.86(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.550(19) . ?
O41 C40 1.414(19) . ?
O41 C42 1.43(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.54(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C16A 1.522(13) . ?
C16A C18A 1.531(11) . ?
C16A C17A 1.533(12) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
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 N1 C7 C12 -0.8(5) . . . . ?
Rh1 N1 C7 C8 -180.0(4) . . . . ?
Rh1 N1 C11 C14 0.3(6) . . . . ?
Rh1 N1 C11 C10 179.0(4) . . . . ?
Rh1 N3 C14 C11 3.3(6) . . . . ?
Rh1 N3 C14 C15 -174.0(4) . . . . ?
Rh1 N3 C4 C5 -108.0(5) . . . . ?
Rh1 N2 C12 C7 -2.1(6) . . . . ?
Rh1 N2 C12 C13 176.7(4) . . . . ?
Rh1 N2 C1 C2 111.0(5) . . . . ?
Rh2 Rh1 N1 C7 -90.5(4) . . . . ?
Rh2 Rh1 N1 C11 93.2(4) . . . . ?
Rh2 N5 C27 C20 2.1(6) . . . . ?
Rh2 N5 C27 C28 -175.7(4) . . . . ?
Rh2 N5 C3 C2 -108.1(5) . . . . ?
Rh2 N4 C20 C27 -0.6(6) . . . . ?
Rh2 N4 C20 C21 177.7(4) . . . . ?
Rh2 N4 C24 C25 0.2(7) . . . . ?
Rh2 N4 C24 C23 -177.9(5) . . . . ?
Rh2 N6 C25 C24 -2.6(7) . . . . ?
Rh2 N6 C25 C26 175.7(6) . . . . ?
Rh2 N6 C6 C5 109.5(6) . . . . ?
Cl2 Rh1 N1 C7 -88.5(6) . . . . ?
Cl2 Rh1 N1 C11 95.3(5) . . . . ?
Cl1 Rh1 N1 C7 89.7(4) . . . . ?
Cl1 Rh1 N1 C11 -86.6(4) . . . . ?
N1 C7 C12 N2 1.9(6) . . . . ?
N1 C7 C12 C13 -177.0(4) . . . . ?
N1 C7 C8 C9 2.7(8) . . . . ?
N1 C11 C14 N3 -2.4(6) . . . . ?
N1 C11 C14 C15 175.1(5) . . . . ?
N1 C11 C10 C9 -0.8(8) . . . . ?
N3 Rh1 N1 C7 177.3(4) . . . . ?
N3 Rh1 N1 C11 1.0(4) . . . . ?
N3 C4 C5 C6 62.2(6) . . . . ?
N5 C27 C20 N4 -1.1(7) . . . . ?
N5 C27 C20 C21 -179.1(5) . . . . ?
N2 Rh1 N1 C7 -0.2(4) . . . . ?
N2 Rh1 N1 C11 -176.5(4) . . . . ?
N2 C1 C2 C3 -62.4(6) . . . . ?
N4 C20 C21 C22 -1.6(8) . . . . ?
N4 C24 C23 C22 2.0(10) . . . . ?
N6 C25 C24 N4 1.6(8) . . . . ?
N6 C25 C24 C23 179.6(6) . . . . ?
C7 N1 C11 C14 -175.8(4) . . . . ?
C7 N1 C11 C10 2.8(8) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C7 C8 C9 C16 -164.1(12) . . . . ?
C7 C8 C9 C16A 176.5(6) . . . . ?
C11 N1 C7 C12 175.4(4) . . . . ?
C11 N1 C7 C8 -3.8(7) . . . . ?
C27 N5 C3 C2 81.3(6) . . . . ?
C27 C20 C21 C22 176.4(5) . . . . ?
C12 N2 C1 C2 -75.7(7) . . . . ?
C12 C7 C8 C9 -176.3(5) . . . . ?
C20 N4 C24 C25 174.3(5) . . . . ?
C20 N4 C24 C23 -3.9(9) . . . . ?
C14 N3 C4 C5 79.8(6) . . . . ?
C14 C11 C10 C9 177.6(5) . . . . ?
C4 N3 C14 C11 176.1(4) . . . . ?
C4 N3 C14 C15 -1.1(8) . . . . ?
C4 C5 C6 N6 -62.9(7) . . . . ?
C1 N2 C12 C7 -176.0(4) . . . . ?
C1 N2 C12 C13 2.7(8) . . . . ?
C1 C2 C3 N5 61.2(6) . . . . ?
C28 C27 C20 N4 176.9(5) . . . . ?
C28 C27 C20 C21 -1.2(8) . . . . ?
C8 C7 C12 N2 -179.0(5) . . . . ?
C8 C7 C12 C13 2.1(8) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C8 C9 C16 C18 -128.1(18) . . . . ?
C8 C9 C16 C19 111(2) . . . . ?
C8 C9 C16 C17 -12(2) . . . . ?
C8 C9 C16A C19A 115.7(9) . . . . ?
C8 C9 C16A C18A -125.5(9) . . . . ?
C8 C9 C16A C17A -5.0(11) . . . . ?
C25 N6 C6 C5 -77.1(7) . . . . ?
C25 C24 C23 C22 -175.9(6) . . . . ?
C24 N4 C20 C27 -174.6(5) . . . . ?
C24 N4 C20 C21 3.7(8) . . . . ?
C10 C11 C14 N3 179.1(5) . . . . ?
C10 C11 C14 C15 -3.4(9) . . . . ?
C10 C9 C16 C18 68(2) . . . . ?
C10 C9 C16 C19 -53(2) . . . . ?
C10 C9 C16 C17 -175.8(13) . . . . ?
C10 C9 C16A C19A -67.2(10) . . . . ?
C10 C9 C16A C18A 51.6(12) . . . . ?
C10 C9 C16A C17A 172.1(8) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C21 C22 C29 C31 121.4(7) . . . . ?
C21 C22 C29 C32 -0.1(9) . . . . ?
C21 C22 C29 C30 -118.8(7) . . . . ?
C3 N5 C27 C20 173.5(5) . . . . ?
C3 N5 C27 C28 -4.3(8) . . . . ?
C23 C22 C21 C20 -0.1(9) . . . . ?
C23 C22 C29 C31 -59.3(8) . . . . ?
C23 C22 C29 C32 179.2(7) . . . . ?
C23 C22 C29 C30 60.6(8) . . . . ?
C6 N6 C25 C24 -176.6(5) . . . . ?
C6 N6 C25 C26 1.7(11) . . . . ?
C29 C22 C21 C20 179.2(6) . . . . ?
C29 C22 C23 C24 -179.4(6) . . . . ?
C16 C9 C10 C11 165.3(11) . . . . ?
C26 C25 C24 N4 -176.8(6) . . . . ?
C26 C25 C24 C23 1.2(11) . . . . ?
O1 S1 C37 F1 171.2(17) . . . . ?
O1 S1 C37 F3 50.1(15) . . . . ?
O1 S1 C37 F2 -69.0(16) . . . . ?
O2 S1 C37 F1 51(2) . . . . ?
O2 S1 C37 F3 -70.1(18) . . . . ?
O2 S1 C37 F2 170.8(18) . . . . ?
O3 S1 C37 F1 -67.7(14) . . . . ?
O3 S1 C37 F3 171.2(8) . . . . ?
O3 S1 C37 F2 52.1(10) . . . . ?
O2A S1A C37A F3A -56(3) . . . . ?
O2A S1A C37A F1A 61(2) . . . . ?
O2A S1A C37A F2A -176(2) . . . . ?
O1A S1A C37A F3A 66.4(19) . . . . ?
O1A S1A C37A F1A -176.6(13) . . . . ?
O1A S1A C37A F2A -54.1(19) . . . . ?
O3A S1A C37A F3A -172(2) . . . . ?
O3A S1A C37A F1A -55(2) . . . . ?
O3A S1A C37A F2A 68(2) . . . . ?
C33 N8 O41 C40 55(5) . . . . ?
C33 N8 O41 C42 -24(3) . . . . ?
C33 N8 C42 C34 -1.3(13) . . . . ?
C33 N8 C42 C43 110(20) . . . . ?
C33 N8 C42 O41 38(4) . . . . ?
C33 C34 C43 C42 5.3(18) . . . . ?
C33 C34 C42 N8 2(2) . . . . ?
C33 C34 C42 C43 -163(6) . . . . ?
C33 C34 C42 O41 -32(4) . . . . ?
C33 C43 C42 N8 -110(20) . . . . ?
C33 C43 C42 C34 11(4) . . . . ?
C33 C43 C42 O41 -44(3) . . . . ?
C33 O41 C40 C39 -170(5) . . . . ?
C33 O41 C42 N8 -124(5) . . . . ?
C33 O41 C42 C34 28(3) . . . . ?
C33 O41 C42 C43 69(4) . . . . ?
N8 C33 C43 C34 178.1(17) . . . . ?
N8 C33 C43 C42 12(4) . . . . ?
N8 C33 O41 C40 -154(2) . . . . ?
N8 C33 O41 C42 40(4) . . . . ?
N8 C33 C42 C34 178.6(15) . . . . ?
N8 C33 C42 C43 -168(4) . . . . ?
N8 C33 C42 O41 -47(4) . . . . ?
N8 O41 C40 C33 -46(4) . . . . ?
N8 O41 C40 C39 144(5) . . . . ?
N8 O41 C42 C33 124(5) . . . . ?
N8 O41 C42 C34 152(3) . . . . ?
N8 O41 C42 C43 -166(5) . . . . ?
C34 C33 C43 C42 -166(5) . . . . ?
C34 C33 O41 N8 -179.2(15) . . . . ?
C34 C33 O41 C40 27(3) . . . . ?
C34 C33 O41 C42 -139(5) . . . . ?
C34 C33 C42 N8 -178.6(15) . . . . ?
C34 C33 C42 C43 14(5) . . . . ?
C34 C33 C42 O41 135(5) . . . . ?
C34 C43 C42 C33 -11(4) . . . . ?
C34 C43 C42 N8 -121(19) . . . . ?
C34 C43 C42 O41 -56(3) . . . . ?
C43 C33 N8 O41 118(2) . . . . ?
C43 C33 N8 C42 -13(4) . . . . ?
C43 C33 C34 C42 15(5) . . . . ?
C43 C33 O41 N8 -112(2) . . . . ?
C43 C33 O41 C40 94(3) . . . . ?
C43 C33 O41 C42 -72(4) . . . . ?
C43 C33 C42 N8 168(4) . . . . ?
C43 C33 C42 C34 -14(5) . . . . ?
C43 C33 C42 O41 121(2) . . . . ?
C43 C34 C42 C33 163(6) . . . . ?
C43 C34 C42 N8 165(5) . . . . ?
C43 C34 C42 O41 130(3) . . . . ?
O41 C33 N8 C42 -131(5) . . . . ?
O41 C33 C34 C43 117(2) . . . . ?
O41 C33 C34 C42 132(5) . . . . ?
O41 C33 C43 C34 -100(3) . . . . ?
O41 C33 C43 C42 94(4) . . . . ?
O41 C33 C42 N8 47(4) . . . . ?
O41 C33 C42 C34 -135(5) . . . . ?
O41 C33 C42 C43 -121(2) . . . . ?
O41 N8 C42 C33 -38(4) . . . . ?
O41 N8 C42 C34 -39(3) . . . . ?
O41 N8 C42 C43 72(18) . . . . ?
C40 C33 N8 O41 -19.7(18) . . . . ?
C40 C33 N8 C42 -151(5) . . . . ?
C40 C33 C34 C43 136.7(18) . . . . ?
C40 C33 C34 C42 152(5) . . . . ?
C40 C33 C43 C34 -46.8(17) . . . . ?
C40 C33 C43 C42 147(5) . . . . ?
C40 C33 O41 N8 154(2) . . . . ?
C40 C33 O41 C42 -166(4) . . . . ?
C40 C33 C42 N8 67(8) . . . . ?
C40 C33 C42 C34 -115(9) . . . . ?
C40 C33 C42 C43 -101(6) . . . . ?
C40 C33 C42 O41 20(6) . . . . ?
C40 O41 C42 C33 -17(5) . . . . ?
C40 O41 C42 N8 -141(3) . . . . ?
C40 O41 C42 C34 11(3) . . . . ?
C40 O41 C42 C43 53(4) . . . . ?
C42 C33 N8 O41 131(5) . . . . ?
C42 C33 C34 C43 -15(5) . . . . ?
C42 C33 C43 C34 166(5) . . . . ?
C42 C33 O41 N8 -40(4) . . . . ?
C42 C33 O41 C40 166(4) . . . . ?
C42 N8 O41 C33 24(3) . . . . ?
C42 N8 O41 C40 80(6) . . . . ?
C42 C34 C43 C33 -5.3(18) . . . . ?
C42 O41 C40 C33 7(2) . . . . ?
C42 O41 C40 C39 -162(5) . . . . ?
C16A C9 C10 C11 -177.3(7) . . . . ?
