# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_088-01-109-3ym
_database_code_depnum_ccdc_archive 'CCDC 2464500'
loop_
_audit_author_name
_audit_author_address
'Liping Yan'
;Institute of Science Tokyo
China
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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            'C37.50 H53.74 Cl3 F3 N7.75 O3.25 Rh2 S'
_chemical_formula_weight         1066.32
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.9664(4)
_cell_length_b                   15.6304(3)
_cell_length_c                   16.1234(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.880(2)
_cell_angle_gamma                90
_cell_volume                     4473.53(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21824
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.8820
_cell_measurement_theta_min      2.0400
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.588
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8039
_reflns_number_total             8796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.267
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_088-02-complex2-0220
_database_code_depnum_ccdc_archive 'CCDC 2464501'
loop_
_audit_author_name
_audit_author_address
'Liping Yan'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 N10 Rh2, 4(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H64 F12 N12 O12 Rh2 S4'
_chemical_formula_weight         1563.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHRhOSF
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5880(3)
_cell_length_b                   20.6879(7)
_cell_length_c                   27.0490(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.188(3)
_cell_angle_gamma                90
_cell_volume                     6338.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24515
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.8760
_cell_measurement_theta_min      2.0410
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98430
_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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37817
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  25.22   0.38    4.26    --    5.96  37.00   0.00   69
  2  ω     50.00  76.22   0.38    4.26    --    5.96  37.00   0.00   69
  3  ω    -16.00  20.10   0.38    4.26    --   -4.17 -99.00 150.00   95
  4  ω    -68.00 -34.94   0.38    4.26    --    5.96 -24.00-161.00   87
  5  ω    -32.00  17.02   0.38    4.26    --    5.96 -24.00-161.00  129
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096051000
_diffrn_orient_matrix_UB_12      0.0026064000
_diffrn_orient_matrix_UB_13      -0.0267140000
_diffrn_orient_matrix_UB_21      -0.0204014000
_diffrn_orient_matrix_UB_22      -0.0324046000
_diffrn_orient_matrix_UB_23      -0.0024380000
_diffrn_orient_matrix_UB_31      -0.0584109000
_diffrn_orient_matrix_UB_32      0.0108806000
_diffrn_orient_matrix_UB_33      -0.0008350000
_diffrn_oxdiff_ac3_digest_frames 
;
01977ce6d7d1f228754fa6d59637e8b763000293cea
;
_diffrn_oxdiff_ac3_digest_hkl    41f8eeb5af1b51bc76d0b8116cc6f7a11464d3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12117
_reflns_number_total             14926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         14926
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.129
_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)+(0.0263P)²+36.2879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3B-S1B = O2B-S1B = O1B-S1B
 1.44 with sigma of 0.01
 C1B-S1B
 1.83 with sigma of 0.01
 C1B-F3B = C1B-F2B = C1B-F1B
 1.34 with sigma of 0.01
 O3A-S1A = O2A-S1A = C1A-S1A
 1.44 with sigma of 0.01
 C1A-F3A = C1A-F2A = C1A-F1A
 1.34 with sigma of 0.01
 N12-C42
 1.14 with sigma of 0.02
 C41-C42
 1.47 with sigma of 0.02
 C22-C23 = C22-C24 = C22-C25
 1.54 with sigma of 0.01
 C22-C23A = C22-C24A = C22-C25A
 1.54 with sigma of 0.01
 O3B-O2B = O3B-O1B = O2B-O1B
 2.43 with sigma of 0.04
 O3A-O2A = O3A-O1A = O2A-O1A
 2.43 with sigma of 0.04
 F3B-F2B = F2B-F1B = F3B-F1B
 2.14 with sigma of 0.04
 F3A-F2A = F2A-F1A = F3A-F1A
 2.14 with sigma of 0.04
 F3B-S1B = F2B-S1B = F1B-S1B
 2.63 with sigma of 0.04
 F3A-S1A = F2A-S1A = F1A-S1A
 2.63 with sigma of 0.04
 C1B-O3B = C1B-O2B = C1B-O1B
 2.54 with sigma of 0.02
 C1A-O3A = C1A-O2A = C1A-O1A
 2.54 with sigma of 0.02
 O3A-O2A = O2A-C1A = C1A-O3A
 2.43 with sigma of 0.04
 N12-C42 \\sim N12A-C42A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 N12-C41 \\sim N12A-C41A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
S1B \\sim O2B \\sim O1B \\sim O3B \\sim F3B \\sim F1B \\sim F2B \\sim C1B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N12 \\sim C42 \\sim C41: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
S1A \\sim O1A \\sim O2A \\sim O3A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1A \\sim F1A \\sim F2A \\sim F3A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 S1B, O2B, O1B, O3B, F3B, F1B, F2B, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N12, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, O1A, O2A, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(N12A)=Sof(C42A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(2)
 Sof(N12)=Sof(C42)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Fixed Sof: S1B(0.45) O2B(0.45) O1B(0.45) O3B(0.45) F3B(0.45) F1B(0.45)
 F2B(0.45) C1B(0.45) S1A(0.55) O3A(0.55) O2A(0.55) C1A(0.55) F3A(0.55)
 F2A(0.55) F1A(0.55) O1A(0.55)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C35(H35A,H35B), C31(H31A,H31B), C30(H30A,H30B), C16(H16A,
 H16B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C26(H26), C10(H10)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C01K(H01A,H01B,
 H01C), C01R(H01D,H01E,H01F), C11(H11A,H11B,H11C), C01V(H01G,H01H,H01I),
 C020(H02A,H02B,H02C), C8(H8A,H8B,H8C), C34(H34A,H34B,H34C), C25(H25A,H25B,
 H25C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46471(3) 0.54323(2) 0.32363(2) 0.01340(8) Uani 1 1 d . . . . .
Rh2 Rh 0.67575(3) 0.53694(2) 0.29640(2) 0.01520(8) Uani 1 1 d . . . . .
S003 S 1.04323(9) 0.69509(5) 0.26950(5) 0.0231(2) Uani 1 1 d . . . . .
S004 S 0.90652(10) 0.38640(6) 0.14422(4) 0.0239(2) Uani 1 1 d . . . . .
S005 S 0.85736(12) 0.84312(6) 0.00284(5) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.5405(3) 0.53143(17) 0.39893(13) 0.0180(7) Uani 1 1 d . . . . .
N6 N 0.6340(3) 0.44537(17) 0.26664(14) 0.0179(7) Uani 1 1 d . . . . .
N1 N 0.3816(3) 0.55568(16) 0.25502(13) 0.0152(7) Uani 1 1 d . . . . .
N8 N 0.6234(3) 0.55783(16) 0.22558(13) 0.0156(7) Uani 1 1 d . . . . .
F9 F 0.8945(3) 0.72265(18) 0.18460(13) 0.0481(9) Uani 1 1 d . . . . .
N7 N 0.6976(3) 0.63640(18) 0.29846(14) 0.0202(7) Uani 1 1 d . . . . .
N9 N 0.7597(3) 0.51224(18) 0.36824(14) 0.0208(7) Uani 1 1 d . . . . .
F3 F 0.8913(4) 0.4211(2) 0.04997(13) 0.0632(11) Uani 1 1 d . . . . .
F1 F 0.9028(4) 0.31899(19) 0.06177(13) 0.0552(10) Uani 1 1 d . . . . .
N2 N 0.4713(3) 0.64242(16) 0.31797(13) 0.0167(7) Uani 1 1 d . . . . .
O7 O 1.1514(3) 0.6600(2) 0.27954(16) 0.0465(11) Uani 1 1 d . . . . .
O4 O 0.8656(4) 0.32840(18) 0.16459(15) 0.0441(10) Uani 1 1 d . . . . .
N3 N 0.4209(3) 0.44854(16) 0.30246(13) 0.0170(7) Uani 1 1 d . . . . .
N10 N 0.8459(3) 0.52332(18) 0.27839(14) 0.0223(8) Uani 1 1 d . . . . .
F2 F 0.7414(3) 0.3694(2) 0.06283(15) 0.0614(11) Uani 1 1 d . . . . .
O6 O 0.8465(3) 0.44454(16) 0.15344(14) 0.0336(8) Uani 1 1 d . . . . .
F6 F 0.9192(4) 0.72133(17) 0.00163(15) 0.0634(11) Uani 1 1 d . . . . .
O3 O 0.8961(4) 0.89393(19) 0.03828(15) 0.0438(10) Uani 1 1 d . . . . .
O8 O 0.9515(3) 0.6657(3) 0.28889(19) 0.0623(15) Uani 1 1 d . . . . .
O5 O 1.0323(3) 0.3915(2) 0.15071(15) 0.0439(10) Uani 1 1 d . . . . .
C19 C 0.6416(4) 0.6187(2) 0.21109(16) 0.0194(8) Uani 1 1 d . . . . .
C28 C 0.6093(4) 0.4445(2) 0.21750(16) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.3298(3) 0.5036(2) 0.22875(16) 0.0168(8) Uani 1 1 d . . . . .
F8 F 1.0734(4) 0.7126(3) 0.17788(15) 0.0838(17) Uani 1 1 d . . . . .
C3 C 0.3647(4) 0.6152(2) 0.23681(16) 0.0177(8) Uani 1 1 d . . . . .
N5 N 0.3030(3) 0.55097(19) 0.35060(14) 0.0219(8) Uani 1 1 d . . . . .
C27 C 0.6080(3) 0.5086(2) 0.19271(16) 0.0185(8) Uani 1 1 d . . . . .
C1 C 0.3510(4) 0.4431(2) 0.25881(17) 0.0191(8) Uani 1 1 d . . . . .
F5 F 0.9547(6) 0.7627(2) 0.07410(15) 0.098(2) Uani 1 1 d . . . . .
O9 O 1.0540(5) 0.76296(19) 0.27665(18) 0.0579(13) Uani 1 1 d . . . . .
C011 C 0.5755(4) 0.5345(2) 0.44123(18) 0.0243(9) Uani 1 1 d . . . . .
C20 C 0.6394(4) 0.6320(2) 0.16051(17) 0.0243(9) Uani 1 1 d . . . . .
H20 H 0.648134 0.675284 0.150068 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5258(4) 0.6842(2) 0.36091(17) 0.0221(9) Uani 1 1 d . . . . .
H14A H 0.481941 0.679354 0.388386 0.027 Uiso 1 1 calc R U . . .
H14B H 0.519718 0.729871 0.349847 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4154(4) 0.6657(2) 0.27523(16) 0.0181(8) Uani 1 1 d . . . . .
C35 C 0.6554(4) 0.6672(2) 0.38117(17) 0.0228(9) Uani 1 1 d . . . . .
H35A H 0.659788 0.621753 0.392791 0.027 Uiso 1 1 calc R U . . .
H35B H 0.685515 0.694634 0.411116 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6767(4) 0.6638(2) 0.25420(17) 0.0212(9) Uani 1 1 d . . . . .
C12 C 0.2671(4) 0.5113(2) 0.18010(17) 0.0249(10) Uani 1 1 d . . . . .
H12 H 0.229616 0.475077 0.161941 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5961(4) 0.3876(2) 0.34321(17) 0.0250(9) Uani 1 1 d . . . . .
H31A H 0.630228 0.425339 0.363661 0.030 Uiso 1 1 calc R U . . .
H31B H 0.620947 0.348377 0.363676 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6070(4) 0.5195(2) 0.14209(17) 0.0239(9) Uani 1 1 d . . . . .
H26 H 0.594492 0.484470 0.118839 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6484(4) 0.3847(2) 0.29639(18) 0.0269(10) Uani 1 1 d . . . . .
H30A H 0.733671 0.374699 0.306753 0.032 Uiso 1 1 calc R U . . .
H30B H 0.610476 0.348989 0.274507 0.032 Uiso 1 1 calc R U . . .
O2 O 0.8848(6) 0.8524(2) -0.04499(18) 0.0748(17) Uani 1 1 d . . . . .
C16 C 0.7373(4) 0.6752(2) 0.34420(17) 0.0238(9) Uani 1 1 d . . . . .
H16A H 0.740004 0.721333 0.334737 0.029 Uiso 1 1 calc R U . . .
H16B H 0.818237 0.661869 0.360902 0.029 Uiso 1 1 calc R U . . .
C01D C 0.9317(4) 0.5127(2) 0.26616(17) 0.0211(9) Uani 1 1 d . . . . .
C18 C 0.6894(5) 0.7345(2) 0.2449(2) 0.0294(10) Uani 1 1 d . . . . .
H18A H 0.773258 0.746176 0.252509 0.044 Uiso 1 1 calc R U . . .
H18B H 0.648016 0.759380 0.266636 0.044 Uiso 1 1 calc R U . . .
H18C H 0.655239 0.744300 0.209339 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6368(4) 0.5955(2) 0.07080(17) 0.0311(11) Uani 1 1 d D . . . .
C29 C 0.5904(5) 0.3847(2) 0.18500(19) 0.0288(10) Uani 1 1 d . . . . .
H29A H 0.666655 0.368976 0.179764 0.043 Uiso 1 1 calc R U . . .
H29B H 0.539283 0.395109 0.152242 0.043 Uiso 1 1 calc R U . . .
H29C H 0.552945 0.351227 0.201864 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3927(4) 0.7349(2) 0.26094(19) 0.0275(10) Uani 1 1 d . . . . .
H13A H 0.418206 0.743539 0.229265 0.041 Uiso 1 1 calc R U . . .
H13B H 0.436916 0.762568 0.287766 0.041 Uiso 1 1 calc R U . . .
H13C H 0.308133 0.743922 0.256401 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6243(4) 0.5821(2) 0.12506(17) 0.0252(10) Uani 1 1 d . . . . .
C01J C 0.8164(4) 0.4903(3) 0.40344(18) 0.0277(10) Uani 1 1 d . . . . .
C01K C 1.0429(4) 0.5007(2) 0.2510(2) 0.0301(11) Uani 1 1 d . . . . .
H01A H 1.028082 0.493715 0.214367 0.045 Uiso 1 1 calc R U . . .
H01B H 1.080476 0.462130 0.268457 0.045 Uiso 1 1 calc R U . . .
H01C H 1.095195 0.537990 0.259984 0.045 Uiso 1 1 calc R U . . .
C01L C 0.2218(4) 0.5618(2) 0.36658(17) 0.0247(9) Uani 1 1 d . . . . .
C10 C 0.3042(4) 0.6250(2) 0.18684(17) 0.0243(9) Uani 1 1 d . . . . .
H10 H 0.294796 0.667542 0.173314 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2577(4) 0.5724(2) 0.15687(17) 0.0265(10) Uani 1 1 d . . . . .
C32 C 0.4625(4) 0.3925(2) 0.33385(18) 0.0256(10) Uani 1 1 d . . . . .
H32A H 0.426733 0.352728 0.316788 0.031 Uiso 1 1 calc R U . . .
H32B H 0.437702 0.396265 0.366581 0.031 Uiso 1 1 calc R U . . .
F4 F 1.0632(4) 0.7883(3) 0.0251(3) 0.115(2) Uani 1 1 d . . . . .
C39 C 0.9932(6) 0.6888(3) 0.2017(2) 0.0441(14) Uani 1 1 d . . . . .
C01R C 0.1176(5) 0.5756(3) 0.3870(2) 0.0440(14) Uani 1 1 d . . . . .
H01D H 0.060893 0.600535 0.362224 0.066 Uiso 1 1 calc R U . . .
H01E H 0.140676 0.600675 0.418268 0.066 Uiso 1 1 calc R U . . .
H01F H 0.081090 0.534915 0.394217 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2980(5) 0.3304(3) 0.0974(2) 0.0440(14) Uani 1 1 d . . . . .
C11 C 0.2887(4) 0.3825(2) 0.2369(2) 0.0285(10) Uani 1 1 d . . . . .
H11A H 0.222167 0.393872 0.209425 0.043 Uiso 1 1 calc R U . . .
H11B H 0.259531 0.359145 0.263304 0.043 Uiso 1 1 calc R U . . .
H11C H 0.343982 0.354904 0.223621 0.043 Uiso 1 1 calc R U . . .
F7 F 0.9708(6) 0.6289(2) 0.18727(18) 0.122(3) Uani 1 1 d . . . . .
C01V C 0.6283(4) 0.5415(3) 0.49479(17) 0.0305(10) Uani 1 1 d . . . . .
H01G H 0.701237 0.566676 0.498766 0.046 Uiso 1 1 calc R U . . .
H01H H 0.646224 0.498609 0.509898 0.046 Uiso 1 1 calc R U . . .
H01I H 0.572845 0.563776 0.511748 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8575(5) 0.3731(3) 0.0764(2) 0.0368(12) Uani 1 1 d . . . . .
C6 C 0.1990(5) 0.5785(3) 0.1008(2) 0.0406(14) Uani 1 1 d . . . . .
O1 O 0.7414(5) 0.8206(3) 0.0017(3) 0.109(3) Uani 1 1 d . . . . .
N11 N 0.3562(6) 0.3671(3) 0.0832(2) 0.0649(17) Uani 1 1 d . . . . .
C020 C 0.8823(5) 0.4587(3) 0.4490(2) 0.0417(14) Uani 1 1 d . . . . .
H02A H 0.963435 0.450607 0.445397 0.063 Uiso 1 1 calc R U . . .
H02B H 0.844292 0.417494 0.453854 0.063 Uiso 1 1 calc R U . . .
H02C H 0.883288 0.486608 0.478346 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2036(6) 0.6473(3) 0.0814(2) 0.0534(18) Uani 1 1 d . . . . .
H8A H 0.166978 0.648833 0.045279 0.080 Uiso 1 1 calc R U . . .
H8B H 0.286041 0.661373 0.086423 0.080 Uiso 1 1 calc R U . . .
H8C H 0.160767 0.676120 0.100018 0.080 Uiso 1 1 calc R U . . .
C37 C 0.9496(7) 0.7749(3) 0.0278(3) 0.0550(18) Uani 1 1 d . . . . .
C34 C 0.2238(5) 0.2829(3) 0.1159(2) 0.0416(13) Uani 1 1 d . . . . .
H34A H 0.203635 0.248012 0.091120 0.062 Uiso 1 1 calc R U . . .
H34B H 0.151289 0.303920 0.120904 0.062 Uiso 1 1 calc R U . . .
H34C H 0.266677 0.265058 0.148140 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6000(9) 0.5336(4) 0.0370(3) 0.034(3) Uani 0.546(11) 1 d D . P A 1
H25A H 0.647577 0.496614 0.051972 0.051 Uiso 0.546(11) 1 calc R U P A 1
H25B H 0.613276 0.541483 0.002865 0.051 Uiso 0.546(11) 1 calc R U P A 1
H25C H 0.516212 0.524309 0.035022 0.051 Uiso 0.546(11) 1 calc R U P A 1
C7 C 0.0708(7) 0.5564(4) 0.0928(3) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.030060 0.581565 0.114603 0.107 Uiso 1 1 calc R U . . .
H7B H 0.068304 0.510413 0.101257 0.107 Uiso 1 1 calc R U . . .
H7C H 0.031558 0.562941 0.057318 0.107 Uiso 1 1 calc R U . . .
C9 C 0.2682(9) 0.5346(5) 0.0711(2) 0.096(4) Uani 1 1 d . . . . .
H9A H 0.239570 0.541465 0.034700 0.144 Uiso 1 1 calc R U . . .
H9B H 0.256466 0.489221 0.079284 0.144 Uiso 1 1 calc R U . . .
H9C H 0.352443 0.545119 0.080385 0.144 Uiso 1 1 calc R U . . .
C24 C 0.5607(14) 0.6506(6) 0.0473(4) 0.054(4) Uani 0.546(11) 1 d D . P A 1
H24A H 0.477383 0.638698 0.043463 0.081 Uiso 0.546(11) 1 calc R U P A 1
H24B H 0.577233 0.660256 0.014020 0.081 Uiso 0.546(11) 1 calc R U P A 1
H24C H 0.577584 0.688774 0.069048 0.081 Uiso 0.546(11) 1 calc R U P A 1
C23 C 0.7701(7) 0.6000(6) 0.0728(4) 0.047(3) Uani 0.546(11) 1 d D . P A 1
H23A H 0.801013 0.640181 0.089744 0.070 Uiso 0.546(11) 1 calc R U P A 1
H23B H 0.784109 0.599626 0.038333 0.070 Uiso 0.546(11) 1 calc R U P A 1
H23C H 0.810084 0.562997 0.091646 0.070 Uiso 0.546(11) 1 calc R U P A 1
C23A C 0.7122(13) 0.6584(6) 0.0685(5) 0.050(4) Uani 0.454(11) 1 d D . P A 2
H23D H 0.672204 0.695598 0.079870 0.075 Uiso 0.454(11) 1 calc R U P A 2
H23E H 0.720992 0.665596 0.033720 0.075 Uiso 0.454(11) 1 calc R U P A 2
H23F H 0.790334 0.653163 0.090656 0.075 Uiso 0.454(11) 1 calc R U P A 2
C24A C 0.5150(9) 0.6142(8) 0.0391(4) 0.037(3) Uani 0.454(11) 1 d D . P A 2
H24D H 0.459532 0.578537 0.039322 0.055 Uiso 0.454(11) 1 calc R U P A 2
H24E H 0.521789 0.623138 0.004245 0.055 Uiso 0.454(11) 1 calc R U P A 2
H24F H 0.486174 0.652917 0.053552 0.055 Uiso 0.454(11) 1 calc R U P A 2
C25A C 0.6940(14) 0.5414(6) 0.0486(4) 0.047(4) Uani 0.454(11) 1 d D . P A 2
H25D H 0.769296 0.530572 0.071269 0.070 Uiso 0.454(11) 1 calc R U P A 2
H25E H 0.708271 0.554505 0.015626 0.070 Uiso 0.454(11) 1 calc R U P A 2
H25F H 0.642096 0.503507 0.044443 0.070 Uiso 0.454(11) 1 calc R U P A 2
S1B S 0.4246(7) 0.8761(3) 0.1388(3) 0.098(2) Uiso 0.45 1 d D U P B 1
O2B O 0.3671(18) 0.8714(10) 0.1818(6) 0.145(8) Uiso 0.45 1 d D U P B 1
O1B O 0.5484(11) 0.8651(12) 0.1541(9) 0.170(11) Uiso 0.45 1 d D U P B 1
O3B O 0.3828(15) 0.9262(6) 0.1044(5) 0.103(5) Uiso 0.45 1 d D U P B 1
F3B F 0.2516(15) 0.8070(16) 0.1038(13) 0.27(2) Uiso 0.45 1 d D U P B 1
F1B F 0.4189(8) 0.7486(4) 0.1310(3) 0.051(2) Uiso 0.45 1 d D U P B 1
F2B F 0.3771(12) 0.8033(6) 0.0613(4) 0.089(4) Uiso 0.45 1 d D U P B 1
C1B C 0.3696(13) 0.8010(4) 0.1089(4) 0.075(5) Uiso 0.45 1 d D U P B 1
N12 N 0.914(2) 0.6183(9) 0.4631(12) 0.060(5) Uani 0.67(3) 1 d D U P C 1
C42 C 0.9468(13) 0.6680(7) 0.4576(6) 0.044(3) Uani 0.67(3) 1 d D U P C 1
C41 C 0.9841(13) 0.7340(6) 0.4496(10) 0.090(8) Uani 0.67(3) 1 d D U P C 1
H41A H 0.997814 0.738085 0.415158 0.135 Uiso 0.67(3) 1 calc R U P C 1
H41B H 1.057167 0.743854 0.474036 0.135 Uiso 0.67(3) 1 calc R U P C 1
H41C H 0.922208 0.764380 0.454076 0.135 Uiso 0.67(3) 1 calc R U P C 1
N12A N 0.408(3) 0.8939(11) -0.037(2) 0.047(10) Uani 0.33(3) 1 d D . P C 2
C42A C 0.438(2) 0.8446(11) -0.0233(11) 0.033(5) Uani 0.33(3) 1 d D . P C 2
C41A C 0.481(2) 0.7795(12) -0.0076(15) 0.064(10) Uani 0.33(3) 1 d D . P C 2
H41D H 0.541958 0.767022 -0.025661 0.097 Uiso 0.33(3) 1 calc R U P C 2
H41E H 0.414836 0.748771 -0.015437 0.097 Uiso 0.33(3) 1 calc R U P C 2
H41F H 0.513302 0.779248 0.028922 0.097 Uiso 0.33(3) 1 calc R U P C 2
S1A S 0.4691(3) 0.8480(2) 0.14774(11) 0.0663(11) Uani 0.55 1 d D U P D 2
O3A O 0.5554(10) 0.8698(9) 0.1248(5) 0.159(6) Uani 0.55 1 d D U P D 2
O2A O 0.4645(9) 0.8574(4) 0.1989(2) 0.061(2) Uani 0.55 1 d D U P D 2
C1A C 0.3387(7) 0.8465(5) 0.1144(4) 0.075(3) Uani 0.55 1 d D U P D 2
F3A F 0.2776(13) 0.9029(5) 0.1098(7) 0.184(7) Uani 0.55 1 d D U P D 2
F2A F 0.3133(10) 0.8247(6) 0.0653(3) 0.105(4) Uani 0.55 1 d D U P D 2
F1A F 0.2567(7) 0.8070(5) 0.1295(5) 0.089(3) Uani 0.55 1 d D U P D 2
O1A O 0.4928(11) 0.7687(6) 0.1425(5) 0.104(4) Uani 0.55 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7019(4) . ?
Rh1 N4 2.055(4) . ?
Rh1 N1 1.919(3) . ?
Rh1 N2 2.060(3) . ?
Rh1 N3 2.074(3) . ?
Rh1 N5 2.156(4) . ?
Rh2 N6 2.075(4) . ?
Rh2 N8 1.932(3) . ?
Rh2 N7 2.072(4) . ?
Rh2 N9 2.046(4) . ?
Rh2 N10 2.148(4) . ?
S003 O7 1.424(4) . ?
S003 O8 1.418(4) . ?
S003 O9 1.419(4) . ?
S003 C39 1.808(6) . ?
S004 O4 1.442(4) . ?
S004 O6 1.437(3) . ?
S004 O5 1.435(4) . ?
S004 C38 1.824(5) . ?
S005 O3 1.430(4) . ?
S005 O2 1.409(5) . ?
S005 O1 1.416(6) . ?
S005 C37 1.813(7) . ?
N4 C011 1.132(6) . ?
N6 C28 1.299(6) . ?
N6 C30 1.481(6) . ?
N1 C2 1.359(5) . ?
N1 C3 1.326(5) . ?
N8 C19 1.348(5) . ?
N8 C27 1.339(5) . ?
F9 C39 1.337(7) . ?
N7 C17 1.301(6) . ?
N7 C16 1.465(5) . ?
N9 C01J 1.131(6) . ?
F3 C38 1.329(7) . ?
F1 C38 1.331(7) . ?
N2 C14 1.478(5) . ?
N2 C4 1.293(5) . ?
N3 C1 1.288(6) . ?
N3 C32 1.458(6) . ?
N10 C01D 1.133(6) . ?
F2 C38 1.320(6) . ?
F6 C37 1.321(7) . ?
C19 C20 1.391(6) . ?
C19 C17 1.482(6) . ?
C28 C27 1.484(6) . ?
C28 C29 1.507(6) . ?
C2 C1 1.485(6) . ?
C2 C12 1.372(6) . ?
F8 C39 1.332(8) . ?
C3 C4 1.503(6) . ?
C3 C10 1.400(6) . ?
N5 C01L 1.137(6) . ?
C27 C26 1.385(6) . ?
C1 C11 1.505(6) . ?
F5 C37 1.267(8) . ?
C011 C01V 1.456(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C35 1.526(6) . ?
C4 C13 1.491(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C16 1.527(6) . ?
C17 C18 1.497(6) . ?
C12 H12 0.9500 . ?
C12 C5 1.405(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.517(6) . ?
C31 C32 1.518(7) . ?
C26 H26 0.9500 . ?
C26 C21 1.403(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C01D C01K 1.454(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C21 1.530(6) . ?
C22 C25 1.580(8) . ?
C22 C24 1.497(8) . ?
C22 C23 1.536(8) . ?
C22 C23A 1.575(8) . ?
C22 C24A 1.538(8) . ?
C22 C25A 1.490(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C01J C020 1.461(7) . ?
C01K H01A 0.9800 . ?
C01K H01B 0.9800 . ?
C01K H01C 0.9800 . ?
C01L C01R 1.459(6) . ?
C10 H10 0.9500 . ?
C10 C5 1.395(7) . ?
C5 C6 1.531(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
F4 C37 1.362(9) . ?
C39 F7 1.309(7) . ?
C01R H01D 0.9800 . ?
C01R H01E 0.9800 . ?
C01R H01F 0.9800 . ?
C33 N11 1.135(8) . ?
C33 C34 1.461(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C01V H01G 0.9800 . ?
C01V H01H 0.9800 . ?
C01V H01I 0.9800 . ?
C6 C8 1.522(9) . ?
C6 C7 1.526(10) . ?
C6 C9 1.545(8) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
S1B O2B 1.460(9) . ?
S1B O1B 1.424(9) . ?
S1B O3B 1.409(8) . ?
S1B C1B 1.805(8) . ?
F3B C1B 1.350(10) . ?
F1B C1B 1.311(9) . ?
F2B C1B 1.310(9) . ?
N12 C42 1.117(14) . ?
C42 C41 1.463(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N12A C42A 1.11(2) . ?
C42A C41A 1.467(18) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
S1A O3A 1.361(8) . ?
S1A O2A 1.409(6) . ?
S1A C1A 1.588(7) . ?
S1A O1A 1.675(12) . ?
C1A F3A 1.356(9) . ?
C1A F2A 1.376(8) . ?
C1A F1A 1.379(9) . ?

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
N4 Rh1 Rh2 92.42(10) . . ?
N4 Rh1 N2 100.20(14) . . ?
N4 Rh1 N3 100.95(14) . . ?
N4 Rh1 N5 83.89(14) . . ?
N1 Rh1 Rh2 92.36(10) . . ?
N1 Rh1 N4 175.17(13) . . ?
N1 Rh1 N2 79.24(14) . . ?
N1 Rh1 N3 79.41(14) . . ?
N1 Rh1 N5 91.30(14) . . ?
N2 Rh1 Rh2 88.74(9) . . ?
N2 Rh1 N3 158.60(14) . . ?
N2 Rh1 N5 89.97(14) . . ?
N3 Rh1 Rh2 93.58(9) . . ?
N3 Rh1 N5 89.07(14) . . ?
N5 Rh1 Rh2 175.82(10) . . ?
N6 Rh2 Rh1 89.97(9) . . ?
N6 Rh2 N10 86.68(14) . . ?
N8 Rh2 Rh1 98.42(10) . . ?
N8 Rh2 N6 79.67(14) . . ?
N8 Rh2 N7 79.37(14) . . ?
N8 Rh2 N9 169.86(14) . . ?
N8 Rh2 N10 85.17(14) . . ?
N7 Rh2 Rh1 93.28(10) . . ?
N7 Rh2 N6 159.05(14) . . ?
N7 Rh2 N10 91.36(14) . . ?
N9 Rh2 Rh1 91.69(10) . . ?
N9 Rh2 N6 99.54(15) . . ?
N9 Rh2 N7 101.05(15) . . ?
N9 Rh2 N10 84.69(14) . . ?
N10 Rh2 Rh1 174.59(10) . . ?
O7 S003 C39 103.8(3) . . ?
O8 S003 O7 114.2(3) . . ?
O8 S003 O9 115.1(3) . . ?
O8 S003 C39 103.9(3) . . ?
O9 S003 O7 115.5(3) . . ?
O9 S003 C39 102.1(3) . . ?
O4 S004 C38 101.6(3) . . ?
O6 S004 O4 114.8(2) . . ?
O6 S004 C38 104.0(2) . . ?
O5 S004 O4 114.9(3) . . ?
O5 S004 O6 115.7(2) . . ?
O5 S004 C38 103.1(2) . . ?
O3 S005 C37 104.2(3) . . ?
O2 S005 O3 114.6(3) . . ?
O2 S005 O1 114.9(5) . . ?
O2 S005 C37 102.6(3) . . ?
O1 S005 O3 114.8(3) . . ?
O1 S005 C37 103.5(4) . . ?
C011 N4 Rh1 169.0(4) . . ?
C28 N6 Rh2 113.1(3) . . ?
C28 N6 C30 121.3(4) . . ?
C30 N6 Rh2 124.9(3) . . ?
C2 N1 Rh1 118.4(3) . . ?
C3 N1 Rh1 119.2(3) . . ?
C3 N1 C2 121.9(4) . . ?
C19 N8 Rh2 117.5(3) . . ?
C27 N8 Rh2 117.3(3) . . ?
C27 N8 C19 121.6(4) . . ?
C17 N7 Rh2 114.2(3) . . ?
C17 N7 C16 120.2(4) . . ?
C16 N7 Rh2 125.6(3) . . ?
C01J N9 Rh2 167.1(4) . . ?
C14 N2 Rh1 122.7(3) . . ?
C4 N2 Rh1 114.7(3) . . ?
C4 N2 C14 122.4(4) . . ?
C1 N3 Rh1 114.0(3) . . ?
C1 N3 C32 122.0(4) . . ?
C32 N3 Rh1 124.0(3) . . ?
C01D N10 Rh2 174.6(4) . . ?
N8 C19 C20 120.0(4) . . ?
N8 C19 C17 113.2(4) . . ?
C20 C19 C17 126.4(4) . . ?
N6 C28 C27 115.4(4) . . ?
N6 C28 C29 125.5(4) . . ?
C27 C28 C29 118.9(4) . . ?
N1 C2 C1 112.2(4) . . ?
N1 C2 C12 119.7(4) . . ?
C12 C2 C1 128.1(4) . . ?
N1 C3 C4 112.5(4) . . ?
N1 C3 C10 119.8(4) . . ?
C10 C3 C4 127.6(4) . . ?
C01L N5 Rh1 172.4(4) . . ?
N8 C27 C28 113.1(4) . . ?
N8 C27 C26 120.3(4) . . ?
C26 C27 C28 126.1(4) . . ?
N3 C1 C2 115.3(4) . . ?
N3 C1 C11 126.2(4) . . ?
C2 C1 C11 118.5(4) . . ?
N4 C011 C01V 175.5(5) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
N2 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
N2 C14 C35 111.9(3) . . ?
H14A C14 H14B 107.9 . . ?
C35 C14 H14A 109.2 . . ?
C35 C14 H14B 109.2 . . ?
N2 C4 C3 114.1(4) . . ?
N2 C4 C13 128.1(4) . . ?
C13 C4 C3 117.7(4) . . ?
C14 C35 H35A 108.2 . . ?
C14 C35 H35B 108.2 . . ?
C14 C35 C16 116.2(4) . . ?
H35A C35 H35B 107.4 . . ?
C16 C35 H35A 108.2 . . ?
C16 C35 H35B 108.2 . . ?
N7 C17 C19 114.6(4) . . ?
N7 C17 C18 125.2(4) . . ?
C19 C17 C18 120.2(4) . . ?
C2 C12 H12 119.7 . . ?
C2 C12 C5 120.6(4) . . ?
C5 C12 H12 119.7 . . ?
H31A C31 H31B 107.4 . . ?
C30 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C30 C31 C32 115.9(4) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C21 120.2(4) . . ?
C21 C26 H26 119.9 . . ?
N6 C30 C31 113.7(4) . . ?
N6 C30 H30A 108.8 . . ?
N6 C30 H30B 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N7 C16 C35 111.4(3) . . ?
N7 C16 H16A 109.3 . . ?
N7 C16 H16B 109.3 . . ?
C35 C16 H16A 109.3 . . ?
C35 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N10 C01D C01K 178.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 C25 109.8(5) . . ?
C21 C22 C23 105.9(5) . . ?
C21 C22 C23A 110.7(6) . . ?
C21 C22 C24A 108.6(6) . . ?
C24 C22 C21 112.3(6) . . ?
C24 C22 C25 107.9(8) . . ?
C24 C22 C23 117.9(9) . . ?
C23 C22 C25 102.5(6) . . ?
C24A C22 C23A 102.8(9) . . ?
C25A C22 C21 112.9(6) . . ?
C25A C22 C23A 107.9(9) . . ?
C25A C22 C24A 113.5(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C21 C26 117.6(4) . . ?
C20 C21 C22 120.0(4) . . ?
C26 C21 C22 122.1(4) . . ?
N9 C01J C020 175.6(5) . . ?
C01D C01K H01A 109.5 . . ?
C01D C01K H01B 109.5 . . ?
C01D C01K H01C 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01C 109.5 . . ?
H01B C01K H01C 109.5 . . ?
N5 C01L C01R 179.9(7) . . ?
C3 C10 H10 119.9 . . ?
C5 C10 C3 120.1(4) . . ?
C5 C10 H10 119.9 . . ?
C12 C5 C6 119.5(5) . . ?
C10 C5 C12 117.2(4) . . ?
C10 C5 C6 123.2(5) . . ?
N3 C32 C31 110.5(4) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
F9 C39 S003 112.4(4) . . ?
F8 C39 S003 110.9(5) . . ?
F8 C39 F9 105.9(5) . . ?
F7 C39 S003 111.8(4) . . ?
F7 C39 F9 106.9(6) . . ?
F7 C39 F8 108.7(6) . . ?
C01L C01R H01D 109.5 . . ?
C01L C01R H01E 109.5 . . ?
C01L C01R H01F 109.5 . . ?
H01D C01R H01E 109.5 . . ?
H01D C01R H01F 109.5 . . ?
H01E C01R H01F 109.5 . . ?
N11 C33 C34 179.7(8) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C011 C01V H01G 109.5 . . ?
C011 C01V H01H 109.5 . . ?
C011 C01V H01I 109.5 . . ?
H01G C01V H01H 109.5 . . ?
H01G C01V H01I 109.5 . . ?
H01H C01V H01I 109.5 . . ?
F3 C38 S004 111.3(4) . . ?
F3 C38 F1 106.8(5) . . ?
F1 C38 S004 111.5(4) . . ?
F2 C38 S004 111.7(4) . . ?
F2 C38 F3 107.0(5) . . ?
F2 C38 F1 108.2(5) . . ?
C5 C6 C9 107.3(4) . . ?
C8 C6 C5 112.2(5) . . ?
C8 C6 C7 109.6(5) . . ?
C8 C6 C9 108.2(6) . . ?
C7 C6 C5 109.3(5) . . ?
C7 C6 C9 110.3(7) . . ?
C01J C020 H02A 109.5 . . ?
C01J C020 H02B 109.5 . . ?
C01J C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F6 C37 S005 112.5(5) . . ?
F6 C37 F4 107.1(6) . . ?
F5 C37 S005 115.1(5) . . ?
F5 C37 F6 108.3(6) . . ?
F5 C37 F4 104.4(6) . . ?
F4 C37 S005 108.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25A H25D 109.5 . . ?
C22 C25A H25E 109.5 . . ?
C22 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
O2B S1B C1B 97.0(8) . . ?
O1B S1B O2B 111.1(14) . . ?
O1B S1B C1B 103.3(10) . . ?
O3B S1B O2B 115.1(12) . . ?
O3B S1B O1B 119.6(13) . . ?
O3B S1B C1B 107.3(8) . . ?
F3B C1B S1B 102.8(15) . . ?
F1B C1B S1B 115.4(8) . . ?
F1B C1B F3B 117.2(17) . . ?
F2B C1B S1B 108.6(9) . . ?
F2B C1B F3B 99.9(16) . . ?
F2B C1B F1B 111.4(11) . . ?
N12 C42 C41 177(2) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12A C42A C41A 177(4) . . ?
C42A C41A H41D 109.5 . . ?
C42A C41A H41E 109.5 . . ?
C42A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O3A S1A O2A 125.9(8) . . ?
O3A S1A C1A 116.8(7) . . ?
O3A S1A O1A 97.8(10) . . ?
O2A S1A C1A 109.3(6) . . ?
O2A S1A O1A 105.0(6) . . ?
C1A S1A O1A 95.0(6) . . ?
F3A C1A S1A 116.8(9) . . ?
F3A C1A F2A 101.0(11) . . ?
F3A C1A F1A 99.2(10) . . ?
F2A C1A S1A 122.5(8) . . ?
F2A C1A F1A 94.1(9) . . ?
F1A C1A S1A 118.4(8) . . ?

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 C2 C1 -1.9(4) . . . . ?
Rh1 N1 C2 C12 178.2(3) . . . . ?
Rh1 N1 C3 C4 -0.5(4) . . . . ?
Rh1 N1 C3 C10 -180.0(3) . . . . ?
Rh1 N2 C14 C35 58.5(4) . . . . ?
Rh1 N2 C4 C3 -4.4(4) . . . . ?
Rh1 N2 C4 C13 173.2(4) . . . . ?
Rh1 N3 C1 C2 8.9(4) . . . . ?
Rh1 N3 C1 C11 -169.7(3) . . . . ?
Rh1 N3 C32 C31 -62.3(4) . . . . ?
Rh2 N6 C28 C27 -3.8(4) . . . . ?
Rh2 N6 C28 C29 172.0(3) . . . . ?
Rh2 N6 C30 C31 49.5(5) . . . . ?
Rh2 N8 C19 C20 160.8(3) . . . . ?
Rh2 N8 C19 C17 -12.3(4) . . . . ?
Rh2 N8 C27 C28 12.5(4) . . . . ?
Rh2 N8 C27 C26 -159.9(3) . . . . ?
Rh2 N7 C17 C19 0.0(5) . . . . ?
Rh2 N7 C17 C18 -178.0(4) . . . . ?
Rh2 N7 C16 C35 -58.9(5) . . . . ?
N6 C28 C27 N8 -5.2(5) . . . . ?
N6 C28 C27 C26 166.6(4) . . . . ?
N1 C2 C1 N3 -5.0(5) . . . . ?
N1 C2 C1 C11 173.7(4) . . . . ?
N1 C2 C12 C5 1.1(6) . . . . ?
N1 C3 C4 N2 3.3(5) . . . . ?
N1 C3 C4 C13 -174.5(4) . . . . ?
N1 C3 C10 C5 2.5(6) . . . . ?
N8 C19 C20 C21 -3.3(6) . . . . ?
N8 C19 C17 N7 7.7(5) . . . . ?
N8 C19 C17 C18 -174.3(4) . . . . ?
N8 C27 C26 C21 1.2(6) . . . . ?
N2 C14 C35 C16 61.7(5) . . . . ?
O7 S003 C39 F9 -176.3(4) . . . . ?
O7 S003 C39 F8 -58.0(5) . . . . ?
O7 S003 C39 F7 63.5(6) . . . . ?
O4 S004 C38 F3 -177.5(4) . . . . ?
O4 S004 C38 F1 -58.4(5) . . . . ?
O4 S004 C38 F2 62.9(4) . . . . ?
O6 S004 C38 F3 62.9(5) . . . . ?
O6 S004 C38 F1 -177.9(4) . . . . ?
O6 S004 C38 F2 -56.7(4) . . . . ?
O3 S005 C37 F6 174.8(5) . . . . ?
O3 S005 C37 F5 50.1(7) . . . . ?
O3 S005 C37 F4 -66.6(6) . . . . ?
O8 S003 C39 F9 64.1(5) . . . . ?
O8 S003 C39 F8 -177.6(4) . . . . ?
O8 S003 C39 F7 -56.2(6) . . . . ?
O5 S004 C38 F3 -58.2(5) . . . . ?
O5 S004 C38 F1 61.0(5) . . . . ?
O5 S004 C38 F2 -177.8(4) . . . . ?
C19 N8 C27 C28 170.4(4) . . . . ?
C19 N8 C27 C26 -1.9(6) . . . . ?
C19 C20 C21 C26 2.5(6) . . . . ?
C19 C20 C21 C22 -172.6(4) . . . . ?
C28 N6 C30 C31 -140.7(4) . . . . ?
C28 C27 C26 C21 -170.1(4) . . . . ?
C2 N1 C3 C4 171.4(3) . . . . ?
C2 N1 C3 C10 -8.1(6) . . . . ?
C2 C12 C5 C10 -6.2(6) . . . . ?
C2 C12 C5 C6 173.2(4) . . . . ?
C3 N1 C2 C1 -173.8(3) . . . . ?
C3 N1 C2 C12 6.3(6) . . . . ?
C3 C10 C5 C12 4.4(6) . . . . ?
C3 C10 C5 C6 -175.0(4) . . . . ?
C27 N8 C19 C20 2.9(6) . . . . ?
C27 N8 C19 C17 -170.1(4) . . . . ?
C27 C26 C21 C20 -1.6(6) . . . . ?
C27 C26 C21 C22 173.5(4) . . . . ?
C1 N3 C32 C31 118.8(4) . . . . ?
C1 C2 C12 C5 -178.7(4) . . . . ?
O9 S003 C39 F9 -55.9(5) . . . . ?
O9 S003 C39 F8 62.4(5) . . . . ?
O9 S003 C39 F7 -176.2(6) . . . . ?
C20 C19 C17 N7 -164.9(4) . . . . ?
C20 C19 C17 C18 13.2(7) . . . . ?
C14 N2 C4 C3 -179.0(3) . . . . ?
C14 N2 C4 C13 -1.4(7) . . . . ?
C14 C35 C16 N7 -57.5(5) . . . . ?
C4 N2 C14 C35 -127.3(4) . . . . ?
C4 C3 C10 C5 -176.9(4) . . . . ?
C17 N7 C16 C35 123.6(4) . . . . ?
C17 C19 C20 C21 168.8(4) . . . . ?
C12 C2 C1 N3 174.9(4) . . . . ?
C12 C2 C1 C11 -6.4(6) . . . . ?
C12 C5 C6 C8 -176.4(5) . . . . ?
C12 C5 C6 C7 61.8(6) . . . . ?
C12 C5 C6 C9 -57.8(8) . . . . ?
C30 N6 C28 C27 -174.7(4) . . . . ?
C30 N6 C28 C29 1.1(6) . . . . ?
C30 C31 C32 N3 -56.4(5) . . . . ?
O2 S005 C37 F6 -65.4(6) . . . . ?
O2 S005 C37 F5 169.9(6) . . . . ?
O2 S005 C37 F4 53.1(6) . . . . ?
C16 N7 C17 C19 177.7(4) . . . . ?
C16 N7 C17 C18 -0.2(6) . . . . ?
C29 C28 C27 N8 178.7(4) . . . . ?
C29 C28 C27 C26 -9.4(6) . . . . ?
C10 C3 C4 N2 -177.2(4) . . . . ?
C10 C3 C4 C13 4.9(6) . . . . ?
C10 C5 C6 C8 3.0(7) . . . . ?
C10 C5 C6 C7 -118.8(6) . . . . ?
C10 C5 C6 C9 121.6(7) . . . . ?
C32 N3 C1 C2 -172.1(4) . . . . ?
C32 N3 C1 C11 9.3(6) . . . . ?
C32 C31 C30 N6 67.4(5) . . . . ?
O1 S005 C37 F6 54.4(7) . . . . ?
O1 S005 C37 F5 -70.3(7) . . . . ?
O1 S005 C37 F4 173.0(6) . . . . ?
C25 C22 C21 C20 -172.9(5) . . . . ?
C25 C22 C21 C26 12.2(7) . . . . ?
C24 C22 C21 C20 -52.8(9) . . . . ?
C24 C22 C21 C26 132.3(9) . . . . ?
C23 C22 C21 C20 77.2(7) . . . . ?
C23 C22 C21 C26 -97.8(7) . . . . ?
C23A C22 C21 C20 21.9(9) . . . . ?
C23A C22 C21 C26 -153.0(8) . . . . ?
C24A C22 C21 C20 -90.3(8) . . . . ?
C24A C22 C21 C26 94.8(8) . . . . ?
C25A C22 C21 C20 143.0(8) . . . . ?
C25A C22 C21 C26 -32.0(9) . . . . ?
O2B S1B C1B F3B 54.5(18) . . . . ?
O2B S1B C1B F1B -74.3(14) . . . . ?
O2B S1B C1B F2B 159.8(13) . . . . ?
O1B S1B C1B F3B 168.2(19) . . . . ?
O1B S1B C1B F1B 39.3(16) . . . . ?
O1B S1B C1B F2B -86.5(15) . . . . ?
O3B S1B C1B F3B -64.5(18) . . . . ?
O3B S1B C1B F1B 166.6(12) . . . . ?
O3B S1B C1B F2B 40.7(13) . . . . ?
O3A S1A C1A F3A -81.9(16) . . . . ?
O3A S1A C1A F2A 43.3(15) . . . . ?
O3A S1A C1A F1A 159.5(12) . . . . ?
O2A S1A C1A F3A 68.9(13) . . . . ?
O2A S1A C1A F2A -165.9(10) . . . . ?
O2A S1A C1A F1A -49.6(11) . . . . ?
O1A S1A C1A F3A 176.7(13) . . . . ?
O1A S1A C1A F2A -58.1(11) . . . . ?
O1A S1A C1A F1A 58.2(10) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.069
_oxdiff_exptl_absorpt_empirical_full_min 0.936
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_088-01-135-03
_database_code_depnum_ccdc_archive 'CCDC 2464503'
loop_
_audit_author_name
_audit_author_address
'Liping Yan'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2025-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 N6 Rh2, C4 H8 O'
_chemical_formula_sum            'C36 H56 N6 O Rh2'
_chemical_formula_weight         794.68
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.9151(3)
_cell_length_b                   10.8332(2)
_cell_length_c                   34.3806(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.308(2)
_cell_angle_gamma                90
_cell_volume                     7002.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30604
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      1.9530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03145
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0389
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_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    -38.00  10.00   0.50    2.00    --   -4.17 -57.00  60.00   96
  2  ω    -19.00  13.00   0.50    2.00    --   -4.17 -99.00  30.00   64
  3  ω    -17.00  34.00   0.50    2.00    --    5.96 -99.00   0.00  102
  4  ω    -19.00  29.00   0.50    2.00    --   -4.17 -99.00 -90.00   96
  5  ω    -48.00 -22.00   0.50    2.00    --    5.96 -37.00  90.00   52
  6  ω    -35.00  27.00   0.50    2.00    --    5.96 -92.00 144.00  124
  7  ω    -12.00  13.00   0.50    2.00    --    5.96  92.00-103.00   50
  8  ω     17.00  42.00   0.50    2.00    --    5.96  92.00-103.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy-MoNG01'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11022
_reflns_number_total             12365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.346
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12365
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.135
_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)+(0.0195P)²+113.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C67-C66
 1.49 with sigma of 0.01
 C65-O1
 1.42 with sigma of 0.01
 C68-O1
 1.42 with sigma of 0.01
 C66-C65
 1.48 with sigma of 0.01
 C67-C68
 1.49 with sigma of 0.01
 C23-C22
 1.54 with sigma of 0.01
 C51A-C50
 1.52 with sigma of 0.01
 C43-C40
 1.52 with sigma of 0.01
 C50-C53A
 1.54 with sigma of 0.02
 C22-C77 = C22-C76 = C22-C24
 1.52 with sigma of 0.02
 C50-C51A = C50-C51B = C50-C52A = C50-C52B = C50-C53A = C50-C53B
 1.54 with sigma of 0.02
 C51A-C52A = C52A-C53A = C51A-C53A = C53B-C52B = C53B-C51B = C51B-C52B
 2.5 with sigma of 0.04
 C50-C51A \\sim C50-C51B
 with sigma of 0.02
 C50-C53A \\sim C50-C53B
 with sigma of 0.02
 C50-C52A \\sim C50-C52B
 with sigma of 0.02
2. Rigid bond restraints
 C50, C52A, C51A, C53A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C52A \\sim C51A \\sim C53A \\sim C50: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
C48 \\sim N8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C49 \\sim N8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C50 \\sim C51A \\sim C52A \\sim C53A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C22 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C50 \\sim C51B \\sim C52B \\sim C53B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C49, N8, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C51A(0.8) H51A(0.8) H51B(0.8) H51C(0.8) C23(0.75) H23A(0.75)
 H23B(0.75) H23C(0.75) C24(0.75) H24A(0.75) H24B(0.75) H24C(0.75) C25(0.75)
 H25A(0.75) H25B(0.75) H25C(0.75) C78(0.25) H78A(0.25) H78B(0.25) H78C(0.25)
 C77(0.25) H77A(0.25) H77B(0.25) H77C(0.25) C76(0.25) H76A(0.25) H76B(0.25)
 H76C(0.25) C53A(0.8) H53A(0.8) H53B(0.8) H53C(0.8) C52A(0.8) H52A(0.8)
 H52B(0.8) H52C(0.8) C53B(0.2) H53D(0.2) H53E(0.2) H53F(0.2) C52B(0.2)
 H52D(0.2) H52E(0.2) H52F(0.2) C51B(0.2) H51D(0.2) H51E(0.2) H51F(0.2)
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C62(H62A,H62B), C63(H63A,H63B), C16(H16A,
 H16B), C48(H48A,H48B), C46(H46A,H46B), C32(H32A,H32B), C30(H30A,H30B),
 C47(H47A,H47B), C64(H64A,H64B), C31(H31A,H31B), C73(H73A,H73B), C70(H70A,H70B),
  C65(H65A,H65B), C72(H72A,H72B), C68(H68A,H68B), C71(H71A,H71B), C67(H67A,
 H67B), C66(H66A,H66B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C52(H52), C58(H58), C12(H12), C20(H20), C26(H26), C38(H38), C44(H44)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C54(H54A,H54B,H54C), C61(H61A,H61B,
 H61C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C45(H45A,
 H45B,H45C), C11(H11A,H11B,H11C), C37(H37A,H37B,H37C), C10(H10A,H10B,H10C),
 C43(H43A,H43B,H43C), C51A(H51A,H51B,H51C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C78(H78A,
 H78B,H78C), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C), C53A(H53A,H53B,H53C),
 C52A(H52A,H52B,H52C), C53B(H53D,H53E,H53F), C52B(H52D,H52E,H52F), C51B(H51D,
 H51E,H51F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh3 Rh 0.70311(3) 0.78302(5) 0.67918(2) 0.01555(14) Uani 1 1 d . . . . .
Rh2 Rh 0.53993(3) 0.20818(5) 0.56866(2) 0.01748(14) Uani 1 1 d . . . . .
Rh4 Rh 0.74829(3) 0.77484(6) 0.60362(2) 0.02310(16) Uani 1 1 d . . . . .
Rh1 Rh 0.49223(3) 0.18805(6) 0.64356(2) 0.02166(15) Uani 1 1 d . . . . .
N5 N 0.5628(3) 0.0307(6) 0.54803(16) 0.0167(12) Uani 1 1 d . . . . .
N9 N 0.6796(3) 0.9673(6) 0.69292(18) 0.0204(13) Uani 1 1 d . . . . .
N6 N 0.5261(3) 0.3932(6) 0.56276(19) 0.0246(14) Uani 1 1 d . . . . .
N4 N 0.5976(3) 0.2447(6) 0.52779(17) 0.0180(13) Uani 1 1 d . . . . .
N3 N 0.4941(3) 0.3669(6) 0.66161(18) 0.0246(14) Uani 1 1 d . . . . .
N8 N 0.7199(3) 0.6055(6) 0.69351(16) 0.0216(13) Uani 1 1 d . U . . .
N2 N 0.4845(3) 0.0058(6) 0.65084(17) 0.0193(13) Uani 1 1 d . . . . .
N7 N 0.6474(3) 0.7646(6) 0.72240(16) 0.0167(12) Uani 1 1 d . . . . .
N1 N 0.4397(3) 0.1804(7) 0.68789(18) 0.0267(15) Uani 1 1 d . . . . .
N11 N 0.7506(3) 0.5915(6) 0.59363(18) 0.0244(14) Uani 1 1 d . . . . .
N12 N 0.7567(3) 0.9570(7) 0.5907(2) 0.0298(16) Uani 1 1 d . . . . .
C28 C 0.6087(4) 0.0309(7) 0.52137(19) 0.0184(15) Uani 1 1 d . . . . .
N10 N 0.8026(3) 0.7678(8) 0.55966(18) 0.0326(17) Uani 1 1 d . . . . .
C17 C 0.5686(4) 0.4504(7) 0.5393(2) 0.0237(17) Uani 1 1 d . . . . .
C14 C 0.5345(4) -0.0938(7) 0.5558(2) 0.0215(16) Uani 1 1 d . . . . .
H14A H 0.573913 -0.147503 0.564991 0.026 Uiso 1 1 calc R U . . .
H14B H 0.511847 -0.127861 0.531461 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6378(4) 0.6475(7) 0.7372(2) 0.0186(15) Uani 1 1 d . . . . .
C27 C 0.6305(4) 0.1506(7) 0.5087(2) 0.0176(15) Uani 1 1 d . . . . .
C49 C 0.6805(4) 0.5587(7) 0.7201(2) 0.0196(14) Uani 1 1 d . U . . .
C5 C 0.5714(5) 0.5860(7) 0.5330(2) 0.0298(18) Uani 1 1 d . . . . .
H5A H 0.526226 0.621817 0.536793 0.045 Uiso 1 1 calc R U . . .
H5B H 0.582004 0.602273 0.506835 0.045 Uiso 1 1 calc R U . . .
H5C H 0.607731 0.621341 0.551345 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4816(4) -0.0931(7) 0.5856(2) 0.0209(16) Uani 1 1 d . . . . .
H15A H 0.453584 -0.168287 0.583149 0.025 Uiso 1 1 calc R U . . .
H15B H 0.449475 -0.023743 0.580627 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6341(4) -0.0848(7) 0.5030(2) 0.0242(17) Uani 1 1 d . . . . .
H13A H 0.651819 -0.141603 0.523219 0.036 Uiso 1 1 calc R U . . .
H13B H 0.671405 -0.064538 0.487325 0.036 Uiso 1 1 calc R U . . .
H13C H 0.595254 -0.122002 0.486873 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6352(4) 0.9789(7) 0.7201(2) 0.0209(16) Uani 1 1 d . . . . .
C62 C 0.7098(4) 1.0884(7) 0.6818(2) 0.0281(18) Uani 1 1 d . . . . .
H62A H 0.733587 1.127690 0.705035 0.034 Uiso 1 1 calc R U . . .
H62B H 0.671406 1.142056 0.671180 0.034 Uiso 1 1 calc R U . . .
C54 C 0.6809(5) 0.4259(7) 0.7335(2) 0.0312(19) Uani 1 1 d . . . . .
H54A H 0.640516 0.383673 0.720426 0.047 Uiso 1 1 calc R U . . .
H54B H 0.678786 0.423202 0.761289 0.047 Uiso 1 1 calc R U . . .
H54C H 0.723808 0.386509 0.727413 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6560(4) 0.3933(7) 0.4914(2) 0.0232(17) Uani 1 1 d . . . . .
H6 H 0.665581 0.475542 0.486211 0.028 Uiso 1 1 calc R U . . .
C63 C 0.7616(4) 1.0727(8) 0.6522(2) 0.0294(19) Uani 1 1 d . . . . .
H63A H 0.792136 1.002647 0.659496 0.035 Uiso 1 1 calc R U . . .
H63B H 0.791370 1.145636 0.652277 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6113(4) 0.3667(7) 0.5191(2) 0.0217(16) Uani 1 1 d . . . . .
C7 C 0.6876(4) 0.3012(7) 0.4707(2) 0.0251(17) Uani 1 1 d . . . . .
C16 C 0.5195(4) -0.0836(8) 0.6275(2) 0.0253(17) Uani 1 1 d . . . . .
H16A H 0.519599 -0.163981 0.639907 0.030 Uiso 1 1 calc R U . . .
H16B H 0.568506 -0.058962 0.626342 0.030 Uiso 1 1 calc R U . . .
C48 C 0.7752(4) 0.5244(8) 0.6790(2) 0.0268(17) Uani 1 1 d . U . . .
H48A H 0.798286 0.477481 0.700829 0.032 Uiso 1 1 calc R U . . .
H48B H 0.811023 0.575933 0.668982 0.032 Uiso 1 1 calc R U . . .
C59 C 0.6143(4) 0.8645(7) 0.7368(2) 0.0204(16) Uani 1 1 d . . . . .
C1 C 0.4536(4) 0.3938(8) 0.6902(2) 0.0307(19) Uani 1 1 d . . . . .
C34 C 0.8234(4) 0.6545(10) 0.5469(2) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.4463(4) -0.0326(8) 0.6786(2) 0.0257(18) Uani 1 1 d . . . . .
C35 C 0.8254(4) 0.8777(10) 0.5448(2) 0.034(2) Uani 1 1 d . . . . .
C61 C 0.6113(4) 1.1011(7) 0.7352(2) 0.0290(18) Uani 1 1 d . . . . .
H61A H 0.650338 1.139782 0.750834 0.043 Uiso 1 1 calc R U . . .
H61B H 0.573019 1.087726 0.750896 0.043 Uiso 1 1 calc R U . . .
H61C H 0.595319 1.153631 0.713525 0.043 Uiso 1 1 calc R U . . .
C52 C 0.5950(4) 0.6328(8) 0.7673(2) 0.0278(18) Uani 1 1 d . . . . .
H52 H 0.589736 0.554881 0.777919 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7069(4) 0.5001(8) 0.6116(2) 0.0262(17) Uani 1 1 d . . . . .
H46A H 0.690534 0.438752 0.592158 0.031 Uiso 1 1 calc R U . . .
H46B H 0.665379 0.541135 0.619721 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7344(4) 0.3285(9) 0.4380(2) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.4731(4) 0.4678(8) 0.5803(2) 0.0279(18) Uani 1 1 d . . . . .
H32A H 0.436478 0.413472 0.588201 0.034 Uiso 1 1 calc R U . . .
H32B H 0.450681 0.523608 0.560586 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6937(5) 0.2872(10) 0.3995(2) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.682469 0.200991 0.400935 0.055 Uiso 1 1 calc R U . . .
H9B H 0.722413 0.300605 0.378514 0.055 Uiso 1 1 calc R U . . .
H9C H 0.650467 0.333916 0.394687 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5404(4) 0.4639(8) 0.6484(2) 0.0281(18) Uani 1 1 d . . . . .
H30A H 0.581907 0.425492 0.639286 0.034 Uiso 1 1 calc R U . . .
H30B H 0.556686 0.516236 0.670457 0.034 Uiso 1 1 calc R U . . .
C58 C 0.5712(4) 0.8486(8) 0.7666(2) 0.0280(18) Uani 1 1 d . . . . .
H58 H 0.549854 0.917296 0.776610 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4432(5) 0.5209(9) 0.7057(3) 0.046(3) Uani 1 1 d . . . . .
H29A H 0.488304 0.562348 0.709750 0.069 Uiso 1 1 calc R U . . .
H29B H 0.423173 0.515345 0.730129 0.069 Uiso 1 1 calc R U . . .
H29C H 0.411628 0.566467 0.687244 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7994(4) 0.9826(9) 0.5629(2) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.7923(4) 0.5559(10) 0.5666(2) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.4215(4) 0.2904(9) 0.7057(2) 0.031(2) Uani 1 1 d . . . . .
C47 C 0.7462(4) 0.4348(8) 0.6470(2) 0.0296(18) Uani 1 1 d . . . . .
H47A H 0.713921 0.377455 0.657646 0.036 Uiso 1 1 calc R U . . .
H47B H 0.785252 0.387432 0.638549 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6740(4) 0.1790(8) 0.4811(2) 0.0247(17) Uani 1 1 d . . . . .
H12 H 0.695543 0.115217 0.468657 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4322(5) -0.1633(9) 0.6875(2) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.409621 -0.203004 0.664406 0.057 Uiso 1 1 calc R U . . .
H18B H 0.401503 -0.167528 0.707898 0.057 Uiso 1 1 calc R U . . .
H18C H 0.476250 -0.204250 0.695846 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3556(4) 0.1717(10) 0.7494(2) 0.037(2) Uani 1 1 d . . . . .
C20 C 0.3767(4) 0.0631(9) 0.7319(2) 0.0303(19) Uani 1 1 d . . . . .
H20 H 0.362938 -0.013111 0.740948 0.036 Uiso 1 1 calc R U . . .
C64 C 0.7237(4) 1.0523(7) 0.6107(2) 0.0270(18) Uani 1 1 d . . . . .
H64A H 0.674388 1.030736 0.612381 0.032 Uiso 1 1 calc R U . . .
H64B H 0.724612 1.128402 0.595882 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3787(4) 0.2826(10) 0.7367(3) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.366023 0.354742 0.748909 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8911(4) 0.7613(11) 0.5013(2) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.4186(4) 0.0686(9) 0.7007(2) 0.0287(19) Uani 1 1 d . . . . .
C45 C 0.8059(5) 0.4229(9) 0.5573(3) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.843682 0.391436 0.575543 0.058 Uiso 1 1 calc R U . . .
H45B H 0.819302 0.416802 0.531203 0.058 Uiso 1 1 calc R U . . .
H45C H 0.763538 0.375582 0.559146 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5040(5) 0.5435(8) 0.6159(2) 0.0313(19) Uani 1 1 d . . . . .
H31A H 0.538109 0.602299 0.607633 0.038 Uiso 1 1 calc R U . . .
H31B H 0.466038 0.589796 0.625865 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8702(4) 0.8740(11) 0.5142(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.885112 0.946617 0.503196 0.048 Uiso 1 1 calc R U . . .
C44 C 0.8692(4) 0.6524(12) 0.5176(3) 0.045(3) Uani 1 1 d . . . . .
H44 H 0.885207 0.577174 0.508923 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8045(4) 0.2606(11) 0.4451(3) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.829382 0.287090 0.469518 0.070 Uiso 1 1 calc R U . . .
H11B H 0.832797 0.278190 0.424251 0.070 Uiso 1 1 calc R U . . .
H11C H 0.795765 0.173416 0.446079 0.070 Uiso 1 1 calc R U . . .
C53 C 0.5594(4) 0.7342(9) 0.7818(2) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.3068(4) 0.1671(10) 0.7825(3) 0.047(2) Uani 1 1 d D U . . .
C37 C 0.8191(5) 1.1111(10) 0.5523(3) 0.047(3) Uani 1 1 d . . . . .
H37A H 0.778515 1.151010 0.538516 0.071 Uiso 1 1 calc R U . . .
H37B H 0.857006 1.108064 0.535929 0.071 Uiso 1 1 calc R U . . .
H37C H 0.834368 1.156526 0.575704 0.071 Uiso 1 1 calc R U . . .
C50 C 0.5144(4) 0.7170(9) 0.8160(2) 0.044(2) Uani 1 1 d D U . . .
C10 C 0.7481(6) 0.4686(10) 0.4347(3) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.704229 0.509924 0.426277 0.077 Uiso 1 1 calc R U . . .
H10B H 0.781512 0.482798 0.416113 0.077 Uiso 1 1 calc R U . . .
H10C H 0.767161 0.500056 0.459833 0.077 Uiso 1 1 calc R U . . .
C43 C 0.9156(7) 0.6647(15) 0.4377(3) 0.090(5) Uani 1 1 d D . . . .
H43A H 0.918505 0.581854 0.447618 0.134 Uiso 1 1 calc R U . . .
H43B H 0.943224 0.671457 0.415957 0.134 Uiso 1 1 calc R U . . .
H43C H 0.866828 0.684447 0.429147 0.134 Uiso 1 1 calc R U . . .
C40 C 0.9440(5) 0.7530(12) 0.4694(3) 0.056(3) Uani 1 1 d D . . . .
C51A C 0.4436(5) 0.7811(14) 0.8071(4) 0.058(4) Uani 0.8 1 d D U P A 1
H51A H 0.451149 0.868376 0.804870 0.088 Uiso 0.8 1 calc R U P A 1
H51B H 0.414694 0.765493 0.827783 0.088 Uiso 0.8 1 calc R U P A 1
H51C H 0.420034 0.750302 0.782854 0.088 Uiso 0.8 1 calc R U P A 1
C42 C 1.0163(6) 0.7174(16) 0.4878(4) 0.082(5) Uani 1 1 d . . . . .
H42A H 1.033473 0.778958 0.506632 0.123 Uiso 1 1 calc R U . . .
H42B H 1.048092 0.711316 0.468006 0.123 Uiso 1 1 calc R U . . .
H42C H 1.013706 0.639179 0.500697 0.123 Uiso 1 1 calc R U . . .
C41 C 0.9512(8) 0.8782(13) 0.4493(4) 0.077(4) Uani 1 1 d . . . . .
H41A H 0.905439 0.904277 0.437246 0.115 Uiso 1 1 calc R U . . .
H41B H 0.983342 0.870423 0.429685 0.115 Uiso 1 1 calc R U . . .
H41C H 0.969331 0.938246 0.468382 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2304(5) 0.1640(19) 0.7633(5) 0.070(5) Uani 0.75 1 d D . P B 1
H23A H 0.223153 0.091027 0.747515 0.104 Uiso 0.75 1 calc R U P B 1
H23B H 0.221366 0.235702 0.747138 0.104 Uiso 0.75 1 calc R U P B 1
H23C H 0.198509 0.163181 0.783183 0.104 Uiso 0.75 1 calc R U P B 1
C24 C 0.3238(11) 0.0605(18) 0.8086(5) 0.080(5) Uani 0.75 1 d D U P B 1
H24A H 0.310484 0.078736 0.834109 0.120 Uiso 0.75 1 calc R U P B 1
H24B H 0.373911 0.044008 0.810440 0.120 Uiso 0.75 1 calc R U P B 1
H24C H 0.297997 -0.010642 0.798150 0.120 Uiso 0.75 1 calc R U P B 1
C25 C 0.3136(11) 0.2848(18) 0.8071(5) 0.080(5) Uani 0.75 1 d . U P B 1
H25A H 0.307794 0.355485 0.790264 0.120 Uiso 0.75 1 calc R U P B 1
H25B H 0.359715 0.287331 0.821895 0.120 Uiso 0.75 1 calc R U P B 1
H25C H 0.277572 0.285395 0.824745 0.120 Uiso 0.75 1 calc R U P B 1
H H 0.470(4) 0.207(7) 0.591(2) 0.02(2) Uiso 1 1 d . . . . .
HA H 0.777(4) 0.801(6) 0.656(2) 0.011(18) Uiso 1 1 d . . . . .
O2 O 0.7457(5) -0.0640(9) 0.4159(2) 0.073(3) Uani 1 1 d . . . . .
C73 C 0.7184(6) -0.1864(14) 0.4167(3) 0.065(4) Uani 1 1 d . . . . .
H73A H 0.669017 -0.184744 0.421998 0.078 Uiso 1 1 calc R U . . .
H73B H 0.745389 -0.234000 0.437160 0.078 Uiso 1 1 calc R U . . .
O1 O 0.5276(7) 1.1125(10) 0.8341(3) 0.104(4) Uani 1 1 d D . . . .
C70 C 0.7451(11) -0.0302(15) 0.3760(4) 0.108(7) Uani 1 1 d . . . . .
H70A H 0.781859 0.030326 0.372827 0.130 Uiso 1 1 calc R U . . .
H70B H 0.699374 0.004130 0.365981 0.130 Uiso 1 1 calc R U . . .
C65 C 0.5249(18) 1.0861(18) 0.8744(4) 0.198(15) Uani 1 1 d D . . . .
H65A H 0.571123 1.058944 0.886344 0.237 Uiso 1 1 calc R U . . .
H65B H 0.490521 1.021382 0.877417 0.237 Uiso 1 1 calc R U . . .
C72 C 0.7244(7) -0.2438(13) 0.3775(3) 0.069(4) Uani 1 1 d . . . . .
H72A H 0.752786 -0.318473 0.380250 0.083 Uiso 1 1 calc R U . . .
H72B H 0.677681 -0.264198 0.364501 0.083 Uiso 1 1 calc R U . . .
C68 C 0.5381(8) 1.2424(12) 0.8283(4) 0.082(4) Uani 1 1 d D . . . .
H68A H 0.500880 1.276417 0.809737 0.099 Uiso 1 1 calc R U . . .
H68B H 0.583937 1.258469 0.819194 0.099 Uiso 1 1 calc R U . . .
C71 C 0.7593(9) -0.1492(15) 0.3550(4) 0.090(5) Uani 1 1 d . . . . .
H71A H 0.738547 -0.146854 0.327971 0.107 Uiso 1 1 calc R U . . .
H71B H 0.809969 -0.164747 0.355850 0.107 Uiso 1 1 calc R U . . .
C67 C 0.5346(10) 1.2933(18) 0.8679(4) 0.118(7) Uani 1 1 d D . . . .
H67A H 0.582064 1.315422 0.879440 0.141 Uiso 1 1 calc R U . . .
H67B H 0.505663 1.367432 0.866225 0.141 Uiso 1 1 calc R U . . .
C66 C 0.5037(9) 1.2014(19) 0.8929(4) 0.156(12) Uani 1 1 d D . . . .
H66A H 0.452453 1.209225 0.891533 0.187 Uiso 1 1 calc R U . . .
H66B H 0.524298 1.207311 0.919945 0.187 Uiso 1 1 calc R U . . .
HB H 0.563(5) 0.201(8) 0.617(3) 0.04(2) Uiso 1 1 d . . . . .
HC H 0.671(5) 0.778(9) 0.627(3) 0.04(3) Uiso 1 1 d . . . . .
C78 C 0.354(2) 0.174(4) 0.8241(13) 0.053(11) Uiso 0.25 1 d . . P B 2
H78A H 0.367580 0.257809 0.829630 0.079 Uiso 0.25 1 calc R U P B 2
H78B H 0.395108 0.123333 0.823742 0.079 Uiso 0.25 1 calc R U P B 2
H78C H 0.325885 0.144644 0.844075 0.079 Uiso 0.25 1 calc R U P B 2
C77 C 0.241(2) 0.245(5) 0.7761(18) 0.075(16) Uiso 0.25 1 d D . P B 2
H77A H 0.218845 0.234021 0.749809 0.113 Uiso 0.25 1 calc R U P B 2
H77B H 0.253019 0.330155 0.780377 0.113 Uiso 0.25 1 calc R U P B 2
H77C H 0.208054 0.220111 0.794158 0.113 Uiso 0.25 1 calc R U P B 2
C76 C 0.284(3) 0.035(3) 0.7910(16) 0.061(14) Uiso 0.25 1 d D . P B 2
H76A H 0.264149 0.033472 0.815602 0.092 Uiso 0.25 1 calc R U P B 2
H76B H 0.324044 -0.018754 0.792101 0.092 Uiso 0.25 1 calc R U P B 2
H76C H 0.248245 0.008540 0.770575 0.092 Uiso 0.25 1 calc R U P B 2
C53A C 0.5040(9) 0.5786(11) 0.8258(4) 0.073(4) Uani 0.8 1 d D U P A 1
H53A H 0.478015 0.538248 0.803832 0.110 Uiso 0.8 1 calc R U P A 1
H53B H 0.477880 0.572078 0.848158 0.110 Uiso 0.8 1 calc R U P A 1
H53C H 0.549588 0.539889 0.831548 0.110 Uiso 0.8 1 calc R U P A 1
C52A C 0.5562(6) 0.7688(15) 0.8524(3) 0.055(3) Uani 0.8 1 d D U P A 1
H52A H 0.602183 0.730522 0.856140 0.083 Uiso 0.8 1 calc R U P A 1
H52B H 0.531134 0.752294 0.874705 0.083 Uiso 0.8 1 calc R U P A 1
H52C H 0.561631 0.856292 0.849582 0.083 Uiso 0.8 1 calc R U P A 1
C53B C 0.4552(18) 0.619(3) 0.8056(13) 0.042(8) Uiso 0.2 1 d D U P A 2
H53D H 0.418355 0.653210 0.787415 0.063 Uiso 0.2 1 calc R U P A 2
H53E H 0.435561 0.593878 0.828966 0.063 Uiso 0.2 1 calc R U P A 2
H53F H 0.475309 0.547982 0.793985 0.063 Uiso 0.2 1 calc R U P A 2
C52B C 0.5593(16) 0.679(3) 0.8532(7) 0.018(6) Uiso 0.2 1 d D U P A 2
H52D H 0.589069 0.610811 0.847855 0.027 Uiso 0.2 1 calc R U P A 2
H52E H 0.528855 0.655220 0.872484 0.027 Uiso 0.2 1 calc R U P A 2
H52F H 0.588481 0.747348 0.862923 0.027 Uiso 0.2 1 calc R U P A 2
C51B C 0.477(3) 0.839(3) 0.8236(16) 0.070(10) Uiso 0.2 1 d D U P A 2
H51D H 0.512499 0.899943 0.832577 0.105 Uiso 0.2 1 calc R U P A 2
H51E H 0.445583 0.827164 0.843169 0.105 Uiso 0.2 1 calc R U P A 2
H51F H 0.450992 0.867557 0.799811 0.105 Uiso 0.2 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh3 Rh4 2.8238(8) . ?
Rh3 N9 2.110(6) . ?
Rh3 N8 2.002(7) . ?
Rh3 N7 1.924(6) . ?
Rh3 HA 1.69(7) . ?
Rh3 HC 1.83(9) . ?
Rh2 Rh1 2.8289(8) . ?
Rh2 N5 2.111(6) . ?
Rh2 N6 2.029(7) . ?
Rh2 N4 1.912(6) . ?
Rh2 H 1.60(8) . ?
Rh2 HB 1.69(9) . ?
Rh4 N11 2.017(7) . ?
Rh4 N12 2.033(7) . ?
Rh4 N10 1.920(6) . ?
Rh4 HA 1.86(7) . ?
Rh4 HC 1.74(9) . ?
Rh1 N3 2.034(7) . ?
Rh1 N2 1.997(6) . ?
Rh1 N1 1.910(6) . ?
Rh1 H 1.83(8) . ?
Rh1 HB 1.70(9) . ?
N5 C28 1.330(9) . ?
N5 C14 1.486(10) . ?
N9 C60 1.329(10) . ?
N9 C62 1.497(9) . ?
N6 C17 1.349(10) . ?
N6 C32 1.468(10) . ?
N4 C27 1.396(9) . ?
N4 C19 1.386(10) . ?
N3 C1 1.343(10) . ?
N3 C30 1.472(11) . ?
N8 C49 1.342(10) . ?
N8 C48 1.494(9) . ?
N2 C16 1.463(10) . ?
N2 C4 1.327(9) . ?
N7 C51 1.387(10) . ?
N7 C59 1.370(10) . ?
N1 C2 1.400(10) . ?
N1 C3 1.363(12) . ?
N11 C46 1.469(11) . ?
N11 C33 1.341(10) . ?
N12 C36 1.347(10) . ?
N12 C64 1.421(11) . ?
C28 C27 1.443(10) . ?
C28 C13 1.504(11) . ?
N10 C34 1.376(12) . ?
N10 C35 1.382(12) . ?
C17 C5 1.487(11) . ?
C17 C19 1.442(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(9) . ?
C51 C49 1.423(10) . ?
C51 C52 1.390(10) . ?
C27 C12 1.358(10) . ?
C49 C54 1.510(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.538(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C60 C59 1.438(11) . ?
C60 C61 1.510(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.498(12) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C19 1.372(11) . ?
C6 C7 1.399(12) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.542(11) . ?
C7 C8 1.534(11) . ?
C7 C12 1.402(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.523(11) . ?
C59 C58 1.389(11) . ?
C1 C29 1.497(12) . ?
C1 C2 1.405(13) . ?
C34 C33 1.426(14) . ?
C34 C44 1.399(12) . ?
C4 C18 1.478(13) . ?
C4 C3 1.463(12) . ?
C35 C36 1.409(14) . ?
C35 C38 1.423(12) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C53 1.408(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.526(11) . ?
C8 C9 1.524(11) . ?
C8 C11 1.512(13) . ?
C8 C10 1.546(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.534(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.516(11) . ?
C58 H58 0.9300 . ?
C58 C53 1.373(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 C37 1.496(13) . ?
C33 C45 1.504(13) . ?
C2 C26 1.411(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C12 H12 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C20 1.400(13) . ?
C21 C26 1.366(14) . ?
C21 C22 1.543(12) . ?
C20 H20 0.9300 . ?
C20 C3 1.402(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C26 H26 0.9300 . ?
C39 C38 1.373(15) . ?
C39 C44 1.388(15) . ?
C39 C40 1.564(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C38 H38 0.9300 . ?
C44 H44 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C53 C50 1.536(11) . ?
C22 C23 1.521(9) . ?
C22 C24 1.476(14) . ?
C22 C25 1.529(19) . ?
C22 C78 1.60(4) . ?
C22 C77 1.50(2) . ?
C22 C76 1.53(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C50 C51A 1.509(8) . ?
C50 C53A 1.555(10) . ?
C50 C52A 1.514(11) . ?
C50 C53B 1.558(15) . ?
C50 C52B 1.514(14) . ?
C50 C51B 1.535(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C40 1.506(9) . ?
C40 C42 1.493(16) . ?
C40 C41 1.535(17) . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O2 C73 1.425(16) . ?
O2 C70 1.420(15) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C72 1.501(15) . ?
O1 C65 1.420(9) . ?
O1 C68 1.437(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.515(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.477(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.48(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67 1.477(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C66 1.477(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?

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
Rh4 Rh3 HA 39(2) . . ?
Rh4 Rh3 HC 36(3) . . ?
N9 Rh3 Rh4 109.16(17) . . ?
N9 Rh3 HA 101(2) . . ?
N9 Rh3 HC 101(3) . . ?
N8 Rh3 Rh4 98.07(17) . . ?
N8 Rh3 N9 152.3(2) . . ?
N8 Rh3 HA 96(2) . . ?
N8 Rh3 HC 104(3) . . ?
N7 Rh3 Rh4 162.55(17) . . ?
N7 Rh3 N9 77.2(2) . . ?
N7 Rh3 N8 78.2(2) . . ?
N7 Rh3 HA 157(2) . . ?
N7 Rh3 HC 127(3) . . ?
HA Rh3 HC 75(4) . . ?
Rh1 Rh2 H 37(3) . . ?
Rh1 Rh2 HB 34(3) . . ?
N5 Rh2 Rh1 109.47(15) . . ?
N5 Rh2 H 111(3) . . ?
N5 Rh2 HB 105(3) . . ?
N6 Rh2 Rh1 96.71(19) . . ?
N6 Rh2 N5 153.5(2) . . ?
N6 Rh2 H 87(3) . . ?
N6 Rh2 HB 99(3) . . ?
N4 Rh2 Rh1 161.71(18) . . ?
N4 Rh2 N5 77.7(2) . . ?
N4 Rh2 N6 78.4(3) . . ?
N4 Rh2 H 157(3) . . ?
N4 Rh2 HB 129(3) . . ?
H Rh2 HB 71(4) . . ?
Rh3 Rh4 HA 35(2) . . ?
Rh3 Rh4 HC 39(3) . . ?
N11 Rh4 Rh3 101.66(18) . . ?
N11 Rh4 N12 156.2(3) . . ?
N11 Rh4 HA 108(2) . . ?
N11 Rh4 HC 98(3) . . ?
N12 Rh4 Rh3 102.1(2) . . ?
N12 Rh4 HA 92(2) . . ?
N12 Rh4 HC 100(3) . . ?
N10 Rh4 Rh3 165.35(19) . . ?
N10 Rh4 N11 78.7(3) . . ?
N10 Rh4 N12 78.8(3) . . ?
N10 Rh4 HA 131(2) . . ?
N10 Rh4 HC 156(3) . . ?
HA Rh4 HC 73(4) . . ?
Rh2 Rh1 H 32(2) . . ?
Rh2 Rh1 HB 33(3) . . ?
N3 Rh1 Rh2 101.99(19) . . ?
N3 Rh1 H 101(2) . . ?
N3 Rh1 HB 95(3) . . ?
N2 Rh1 Rh2 103.02(17) . . ?
N2 Rh1 N3 154.5(3) . . ?
N2 Rh1 H 103(2) . . ?
N2 Rh1 HB 103(3) . . ?
N1 Rh1 Rh2 167.27(19) . . ?
N1 Rh1 N3 77.9(3) . . ?
N1 Rh1 N2 78.8(3) . . ?
N1 Rh1 H 135(2) . . ?
N1 Rh1 HB 159(3) . . ?
H Rh1 HB 65(4) . . ?
C28 N5 Rh2 113.8(5) . . ?
C28 N5 C14 113.6(6) . . ?
C14 N5 Rh2 132.5(4) . . ?
C60 N9 Rh3 114.3(5) . . ?
C60 N9 C62 112.6(6) . . ?
C62 N9 Rh3 132.6(5) . . ?
C17 N6 Rh2 115.8(5) . . ?
C17 N6 C32 118.1(7) . . ?
C32 N6 Rh2 126.1(6) . . ?
C27 N4 Rh2 121.0(5) . . ?
C19 N4 Rh2 119.4(5) . . ?
C19 N4 C27 119.4(6) . . ?
C1 N3 Rh1 115.9(6) . . ?
C1 N3 C30 118.6(7) . . ?
C30 N3 Rh1 125.2(5) . . ?
C49 N8 Rh3 116.5(5) . . ?
C49 N8 C48 117.8(7) . . ?
C48 N8 Rh3 125.5(5) . . ?
C16 N2 Rh1 122.8(5) . . ?
C4 N2 Rh1 117.0(5) . . ?
C4 N2 C16 120.2(7) . . ?
C51 N7 Rh3 118.9(5) . . ?
C59 N7 Rh3 120.5(5) . . ?
C59 N7 C51 120.5(6) . . ?
C2 N1 Rh1 119.1(6) . . ?
C3 N1 Rh1 119.5(5) . . ?
C3 N1 C2 121.3(7) . . ?
C46 N11 Rh4 124.6(5) . . ?
C33 N11 Rh4 115.3(6) . . ?
C33 N11 C46 120.0(7) . . ?
C36 N12 Rh4 114.9(6) . . ?
C36 N12 C64 121.5(7) . . ?
C64 N12 Rh4 123.4(5) . . ?
N5 C28 C27 116.0(7) . . ?
N5 C28 C13 123.4(7) . . ?
C27 C28 C13 120.5(6) . . ?
C34 N10 Rh4 118.9(6) . . ?
C34 N10 C35 122.6(7) . . ?
C35 N10 Rh4 118.1(6) . . ?
N6 C17 C5 125.0(7) . . ?
N6 C17 C19 113.7(7) . . ?
C19 C17 C5 121.3(7) . . ?
N5 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N5 C14 C15 113.3(6) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N7 C51 C49 111.3(6) . . ?
N7 C51 C52 119.2(7) . . ?
C52 C51 C49 129.3(7) . . ?
N4 C27 C28 111.0(6) . . ?
C12 C27 N4 119.9(7) . . ?
C12 C27 C28 129.1(7) . . ?
N8 C49 C51 114.1(7) . . ?
N8 C49 C54 125.7(7) . . ?
C51 C49 C54 120.1(7) . . ?
C17 C5 H5A 109.5 . . ?
C17 C5 H5B 109.5 . . ?
C17 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.1(6) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C28 C13 H13A 109.5 . . ?
C28 C13 H13B 109.5 . . ?
C28 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C60 C59 115.0(7) . . ?
N9 C60 C61 124.1(7) . . ?
C59 C60 C61 120.8(7) . . ?
N9 C62 H62A 109.3 . . ?
N9 C62 H62B 109.3 . . ?
N9 C62 C63 111.7(7) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C19 C6 H6 118.8 . . ?
C19 C6 C7 122.3(7) . . ?
C7 C6 H6 118.8 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C62 C63 C64 112.0(7) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
N4 C19 C17 111.5(7) . . ?
C6 C19 N4 119.6(7) . . ?
C6 C19 C17 128.6(7) . . ?
C6 C7 C8 123.3(7) . . ?
C6 C7 C12 116.3(7) . . ?
C12 C7 C8 120.4(8) . . ?
N2 C16 C15 111.5(6) . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N8 C48 H48A 108.8 . . ?
N8 C48 H48B 108.8 . . ?
N8 C48 C47 114.0(6) . . ?
H48A C48 H48B 107.6 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
N7 C59 C60 112.3(6) . . ?
N7 C59 C58 119.8(7) . . ?
C58 C59 C60 127.6(7) . . ?
N3 C1 C29 124.5(8) . . ?
N3 C1 C2 114.2(8) . . ?
C2 C1 C29 121.3(8) . . ?
N10 C34 C33 111.7(7) . . ?
N10 C34 C44 117.7(9) . . ?
C44 C34 C33 130.6(10) . . ?
N2 C4 C18 125.0(8) . . ?
N2 C4 C3 113.1(7) . . ?
C3 C4 C18 121.9(7) . . ?
N10 C35 C36 113.2(7) . . ?
N10 C35 C38 119.0(9) . . ?
C36 C35 C38 127.9(9) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(8) . . ?
C53 C52 H52 119.5 . . ?
N11 C46 H46A 108.8 . . ?
N11 C46 H46B 108.8 . . ?
N11 C46 C47 113.7(7) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C7 C8 C10 110.9(8) . . ?
C9 C8 C7 107.6(7) . . ?
C9 C8 C10 107.4(8) . . ?
C11 C8 C7 110.7(7) . . ?
C11 C8 C9 110.4(8) . . ?
C11 C8 C10 109.8(8) . . ?
N6 C32 H32A 108.8 . . ?
N6 C32 H32B 108.8 . . ?
N6 C32 C31 113.8(6) . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
N3 C30 C31 113.4(6) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C59 C58 H58 119.1 . . ?
C53 C58 C59 121.7(8) . . ?
C53 C58 H58 119.1 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N12 C36 C35 114.4(8) . . ?
N12 C36 C37 123.3(9) . . ?
C35 C36 C37 122.3(8) . . ?
N11 C33 C34 114.8(9) . . ?
N11 C33 C45 123.4(9) . . ?
C34 C33 C45 121.8(8) . . ?
N1 C2 C1 112.1(7) . . ?
N1 C2 C26 118.0(9) . . ?
C1 C2 C26 129.9(8) . . ?
C48 C47 C46 112.6(7) . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C27 C12 C7 122.4(8) . . ?
C27 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 C22 120.8(9) . . ?
C26 C21 C20 119.1(8) . . ?
C26 C21 C22 120.1(8) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C3 120.3(9) . . ?
C3 C20 H20 119.8 . . ?
N12 C64 C63 111.6(6) . . ?
N12 C64 H64A 109.3 . . ?
N12 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C2 C26 H26 119.2 . . ?
C21 C26 C2 121.6(9) . . ?
C21 C26 H26 119.2 . . ?
C38 C39 C44 121.0(8) . . ?
C38 C39 C40 120.4(9) . . ?
C44 C39 C40 118.5(10) . . ?
N1 C3 C4 111.3(7) . . ?
N1 C3 C20 119.7(8) . . ?
C20 C3 C4 129.0(9) . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
C33 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 C32 112.7(7) . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C35 C38 H38 120.6 . . ?
C39 C38 C35 118.7(9) . . ?
C39 C38 H38 120.6 . . ?
C34 C44 H44 119.5 . . ?
C39 C44 C34 120.9(10) . . ?
C39 C44 H44 119.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C52 C53 C50 120.3(8) . . ?
C58 C53 C52 117.7(7) . . ?
C58 C53 C50 121.8(8) . . ?
C21 C22 C78 110.0(17) . . ?
C23 C22 C21 107.3(8) . . ?
C23 C22 C25 106.1(13) . . ?
C24 C22 C21 111.5(9) . . ?
C24 C22 C23 112.3(13) . . ?
C24 C22 C25 108.4(13) . . ?
C25 C22 C21 111.2(9) . . ?
C77 C22 C21 115(2) . . ?
C77 C22 C78 118(3) . . ?
C77 C22 C76 107(3) . . ?
C76 C22 C21 112(2) . . ?
C76 C22 C78 91(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C50 C53A 112.2(8) . . ?
C53 C50 C53B 110.6(19) . . ?
C51A C50 C53 110.0(7) . . ?
C51A C50 C53A 111.0(10) . . ?
C51A C50 C52A 111.6(9) . . ?
C52A C50 C53 107.8(8) . . ?
C52A C50 C53A 104.1(10) . . ?
C52B C50 C53 111.9(15) . . ?
C52B C50 C53B 109.3(19) . . ?
C52B C50 C51B 108(2) . . ?
C51B C50 C53 109(2) . . ?
C51B C50 C53B 108(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
C43 C40 C39 109.8(8) . . ?
C43 C40 C41 106.1(11) . . ?
C42 C40 C39 110.1(9) . . ?
C42 C40 C43 112.4(11) . . ?
C42 C40 C41 107.2(10) . . ?
C41 C40 C39 111.1(9) . . ?
C50 C51A H51A 109.5 . . ?
C50 C51A H51B 109.5 . . ?
C50 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C70 O2 C73 107.1(11) . . ?
O2 C73 H73A 110.2 . . ?
O2 C73 H73B 110.2 . . ?
O2 C73 C72 107.7(11) . . ?
H73A C73 H73B 108.5 . . ?
C72 C73 H73A 110.2 . . ?
C72 C73 H73B 110.2 . . ?
C65 O1 C68 110.6(13) . . ?
O2 C70 H70A 110.8 . . ?
O2 C70 H70B 110.8 . . ?
O2 C70 C71 104.9(11) . . ?
H70A C70 H70B 108.8 . . ?
C71 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
O1 C65 H65A 110.3 . . ?
O1 C65 H65B 110.3 . . ?
O1 C65 C66 106.9(13) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.3 . . ?
C66 C65 H65B 110.3 . . ?
C73 C72 H72A 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C71 C72 C73 105.3(12) . . ?
C71 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
O1 C68 H68A 111.2 . . ?
O1 C68 H68B 111.2 . . ?
O1 C68 C67 102.6(12) . . ?
H68A C68 H68B 109.2 . . ?
C67 C68 H68A 111.2 . . ?
C67 C68 H68B 111.2 . . ?
C70 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C72 C71 C70 103.2(12) . . ?
C72 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.2 . . ?
C66 C67 C68 110.1(13) . . ?
C66 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C65 C66 H66A 111.7 . . ?
C65 C66 H66B 111.7 . . ?
C67 C66 C65 100.2(15) . . ?
C67 C66 H66A 111.7 . . ?
C67 C66 H66B 111.7 . . ?
H66A C66 H66B 109.5 . . ?
C22 C78 H78A 109.5 . . ?
C22 C78 H78B 109.5 . . ?
C22 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C22 C77 H77A 109.5 . . ?
C22 C77 H77B 109.5 . . ?
C22 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C22 C76 H76A 109.5 . . ?
C22 C76 H76B 109.5 . . ?
C22 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C50 C53A H53A 109.5 . . ?
C50 C53A H53B 109.5 . . ?
C50 C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C50 C52A H52A 109.5 . . ?
C50 C52A H52B 109.5 . . ?
C50 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50 C53B H53D 109.5 . . ?
C50 C53B H53E 109.5 . . ?
C50 C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C50 C52B H52D 109.5 . . ?
C50 C52B H52E 109.5 . . ?
C50 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C50 C51B H51D 109.5 . . ?
C50 C51B H51E 109.5 . . ?
C50 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?

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
Rh3 N9 C60 C59 3.2(8) . . . . ?
Rh3 N9 C60 C61 179.2(5) . . . . ?
Rh3 N9 C62 C63 6.8(10) . . . . ?
Rh3 N8 C49 C51 -6.4(7) . . . . ?
Rh3 N8 C49 C54 176.2(6) . . . . ?
Rh3 N8 C48 C47 -102.7(7) . . . . ?
Rh3 N7 C51 C49 7.7(7) . . . . ?
Rh3 N7 C51 C52 -177.1(5) . . . . ?
Rh3 N7 C59 C60 -8.7(8) . . . . ?
Rh3 N7 C59 C58 176.6(5) . . . . ?
Rh2 N5 C28 C27 -4.9(7) . . . . ?
Rh2 N5 C28 C13 178.8(5) . . . . ?
Rh2 N5 C14 C15 -3.2(9) . . . . ?
Rh2 N6 C17 C5 -175.4(6) . . . . ?
Rh2 N6 C17 C19 6.4(8) . . . . ?
Rh2 N6 C32 C31 103.9(8) . . . . ?
Rh2 N4 C27 C28 5.8(7) . . . . ?
Rh2 N4 C27 C12 -176.8(5) . . . . ?
Rh2 N4 C19 C17 -9.6(8) . . . . ?
Rh2 N4 C19 C6 176.2(5) . . . . ?
Rh4 N11 C46 C47 -98.5(7) . . . . ?
Rh4 N11 C33 C34 -5.2(9) . . . . ?
Rh4 N11 C33 C45 174.9(6) . . . . ?
Rh4 N12 C36 C35 6.0(9) . . . . ?
Rh4 N12 C36 C37 -173.1(6) . . . . ?
Rh4 N12 C64 C63 73.1(8) . . . . ?
Rh4 N10 C34 C33 7.2(9) . . . . ?
Rh4 N10 C34 C44 -173.3(6) . . . . ?
Rh4 N10 C35 C36 -4.9(9) . . . . ?
Rh4 N10 C35 C38 175.2(6) . . . . ?
Rh1 N3 C1 C29 -175.5(7) . . . . ?
Rh1 N3 C1 C2 5.8(9) . . . . ?
Rh1 N3 C30 C31 97.4(7) . . . . ?
Rh1 N2 C16 C15 -73.9(7) . . . . ?
Rh1 N2 C4 C18 177.6(6) . . . . ?
Rh1 N2 C4 C3 -2.6(8) . . . . ?
Rh1 N1 C2 C1 -7.4(9) . . . . ?
Rh1 N1 C2 C26 175.9(6) . . . . ?
Rh1 N1 C3 C4 4.7(8) . . . . ?
Rh1 N1 C3 C20 -176.5(6) . . . . ?
N5 C28 C27 N4 -0.1(8) . . . . ?
N5 C28 C27 C12 -177.1(7) . . . . ?
N5 C14 C15 C16 -78.2(8) . . . . ?
N9 C60 C59 N7 2.9(9) . . . . ?
N9 C60 C59 C58 177.1(7) . . . . ?
N9 C62 C63 C64 78.0(8) . . . . ?
N6 C17 C19 N4 1.5(9) . . . . ?
N6 C17 C19 C6 175.1(7) . . . . ?
N6 C32 C31 C30 -58.5(10) . . . . ?
N4 C27 C12 C7 0.0(11) . . . . ?
N3 C1 C2 N1 0.6(10) . . . . ?
N3 C1 C2 C26 176.8(8) . . . . ?
N3 C30 C31 C32 -55.7(9) . . . . ?
N8 C48 C47 C46 57.0(9) . . . . ?
N2 C4 C3 N1 -1.2(9) . . . . ?
N2 C4 C3 C20 -179.8(7) . . . . ?
N7 C51 C49 N8 -0.5(8) . . . . ?
N7 C51 C49 C54 177.0(6) . . . . ?
N7 C51 C52 C53 2.3(11) . . . . ?
N7 C59 C58 C53 -1.4(11) . . . . ?
N1 C2 C26 C21 0.1(12) . . . . ?
N11 C46 C47 C48 57.5(9) . . . . ?
C28 N5 C14 C15 -179.1(6) . . . . ?
C28 C27 C12 C7 176.9(7) . . . . ?
N10 C34 C33 N11 -0.9(10) . . . . ?
N10 C34 C33 C45 179.0(7) . . . . ?
N10 C34 C44 C39 -1.9(12) . . . . ?
N10 C35 C36 N12 -1.0(10) . . . . ?
N10 C35 C36 C37 178.1(7) . . . . ?
N10 C35 C38 C39 -1.9(12) . . . . ?
C17 N6 C32 C31 -78.6(9) . . . . ?
C14 N5 C28 C27 171.9(6) . . . . ?
C14 N5 C28 C13 -4.5(9) . . . . ?
C14 C15 C16 N2 135.4(7) . . . . ?
C51 N7 C59 C60 175.2(6) . . . . ?
C51 N7 C59 C58 0.5(10) . . . . ?
C51 C52 C53 C58 -3.1(11) . . . . ?
C51 C52 C53 C50 -177.8(7) . . . . ?
C27 N4 C19 C17 175.5(6) . . . . ?
C27 N4 C19 C6 1.3(10) . . . . ?
C49 N8 C48 C47 81.3(8) . . . . ?
C49 C51 C52 C53 176.5(7) . . . . ?
C5 C17 C19 N4 -176.8(6) . . . . ?
C5 C17 C19 C6 -3.3(12) . . . . ?
C13 C28 C27 N4 176.4(6) . . . . ?
C13 C28 C27 C12 -0.7(11) . . . . ?
C60 N9 C62 C63 178.0(6) . . . . ?
C60 C59 C58 C53 -175.3(7) . . . . ?
C62 N9 C60 C59 -169.7(6) . . . . ?
C62 N9 C60 C61 6.3(10) . . . . ?
C62 C63 C64 N12 -136.7(7) . . . . ?
C6 C7 C8 C9 -110.8(9) . . . . ?
C6 C7 C8 C11 128.5(9) . . . . ?
C6 C7 C8 C10 6.4(11) . . . . ?
C6 C7 C12 C27 2.4(11) . . . . ?
C19 N4 C27 C28 -179.3(6) . . . . ?
C19 N4 C27 C12 -2.0(10) . . . . ?
C19 C6 C7 C8 176.5(7) . . . . ?
C19 C6 C7 C12 -3.0(11) . . . . ?
C7 C6 C19 N4 1.2(11) . . . . ?
C7 C6 C19 C17 -171.9(7) . . . . ?
C16 N2 C4 C18 -3.2(11) . . . . ?
C16 N2 C4 C3 176.7(6) . . . . ?
C48 N8 C49 C51 169.9(6) . . . . ?
C48 N8 C49 C54 -7.5(10) . . . . ?
C59 N7 C51 C49 -176.1(6) . . . . ?
C59 N7 C51 C52 -0.9(10) . . . . ?
C59 C58 C53 C52 2.7(12) . . . . ?
C59 C58 C53 C50 177.3(7) . . . . ?
C1 N3 C30 C31 -88.4(9) . . . . ?
C1 C2 C26 C21 -175.8(8) . . . . ?
C34 N10 C35 C36 -178.1(7) . . . . ?
C34 N10 C35 C38 2.1(11) . . . . ?
C4 N2 C16 C15 106.9(8) . . . . ?
C35 N10 C34 C33 -179.7(7) . . . . ?
C35 N10 C34 C44 -0.2(11) . . . . ?
C61 C60 C59 N7 -173.2(6) . . . . ?
C61 C60 C59 C58 1.0(12) . . . . ?
C52 C51 C49 N8 -175.1(7) . . . . ?
C52 C51 C49 C54 2.5(11) . . . . ?
C52 C53 C50 C51A -133.9(10) . . . . ?
C52 C53 C50 C53A -9.8(12) . . . . ?
C52 C53 C50 C52A 104.2(10) . . . . ?
C52 C53 C50 C53B -57.6(19) . . . . ?
C52 C53 C50 C52B 64.5(17) . . . . ?
C52 C53 C50 C51B -176(2) . . . . ?
C46 N11 C33 C34 170.6(7) . . . . ?
C46 N11 C33 C45 -9.3(11) . . . . ?
C8 C7 C12 C27 -177.2(7) . . . . ?
C32 N6 C17 C5 6.8(11) . . . . ?
C32 N6 C17 C19 -171.4(6) . . . . ?
C30 N3 C1 C29 9.8(12) . . . . ?
C30 N3 C1 C2 -168.9(7) . . . . ?
C58 C53 C50 C51A 51.7(12) . . . . ?
C58 C53 C50 C53A 175.7(10) . . . . ?
C58 C53 C50 C52A -70.3(11) . . . . ?
C58 C53 C50 C53B 127.9(19) . . . . ?
C58 C53 C50 C52B -110.0(16) . . . . ?
C58 C53 C50 C51B 10(2) . . . . ?
C29 C1 C2 N1 -178.1(8) . . . . ?
C29 C1 C2 C26 -2.0(14) . . . . ?
C36 N12 C64 C63 -103.3(8) . . . . ?
C36 C35 C38 C39 178.3(8) . . . . ?
C33 N11 C46 C47 86.2(9) . . . . ?
C33 C34 C44 C39 177.5(8) . . . . ?
C2 N1 C3 C4 -177.7(7) . . . . ?
C2 N1 C3 C20 1.0(11) . . . . ?
C12 C7 C8 C9 68.8(10) . . . . ?
C12 C7 C8 C11 -52.0(10) . . . . ?
C12 C7 C8 C10 -174.1(7) . . . . ?
C18 C4 C3 N1 178.7(7) . . . . ?
C18 C4 C3 C20 0.0(13) . . . . ?
C21 C20 C3 N1 1.2(11) . . . . ?
C21 C20 C3 C4 179.7(8) . . . . ?
C20 C21 C26 C2 2.0(13) . . . . ?
C20 C21 C22 C23 -86.1(12) . . . . ?
C20 C21 C22 C24 37.2(15) . . . . ?
C20 C21 C22 C25 158.3(11) . . . . ?
C20 C21 C22 C78 97(2) . . . . ?
C20 C21 C22 C77 -126(3) . . . . ?
C20 C21 C22 C76 -3(2) . . . . ?
C64 N12 C36 C35 -177.3(7) . . . . ?
C64 N12 C36 C37 3.6(12) . . . . ?
C26 C21 C20 C3 -2.7(12) . . . . ?
C26 C21 C22 C23 93.8(12) . . . . ?
C26 C21 C22 C24 -142.9(13) . . . . ?
C26 C21 C22 C25 -21.8(14) . . . . ?
C26 C21 C22 C78 -83(2) . . . . ?
C26 C21 C22 C77 53(3) . . . . ?
C26 C21 C22 C76 177(2) . . . . ?
C3 N1 C2 C1 175.0(7) . . . . ?
C3 N1 C2 C26 -1.6(11) . . . . ?
C38 C35 C36 N12 178.8(8) . . . . ?
C38 C35 C36 C37 -2.1(13) . . . . ?
C38 C39 C44 C34 2.0(13) . . . . ?
C38 C39 C40 C43 -131.4(12) . . . . ?
C38 C39 C40 C42 104.3(12) . . . . ?
C38 C39 C40 C41 -14.3(13) . . . . ?
C44 C34 C33 N11 179.7(8) . . . . ?
C44 C34 C33 C45 -0.4(14) . . . . ?
C44 C39 C38 C35 -0.1(12) . . . . ?
C44 C39 C40 C43 52.2(14) . . . . ?
C44 C39 C40 C42 -72.0(12) . . . . ?
C44 C39 C40 C41 169.3(9) . . . . ?
C22 C21 C20 C3 177.2(7) . . . . ?
C22 C21 C26 C2 -177.9(8) . . . . ?
C40 C39 C38 C35 -176.4(7) . . . . ?
C40 C39 C44 C34 178.4(8) . . . . ?
O2 C73 C72 C71 2.3(13) . . . . ?
O2 C70 C71 C72 33.5(17) . . . . ?
C73 O2 C70 C71 -32.9(17) . . . . ?
C73 C72 C71 C70 -21.3(15) . . . . ?
O1 C65 C66 C67 -30(3) . . . . ?
O1 C68 C67 C66 -15.1(19) . . . . ?
C70 O2 C73 C72 19.4(14) . . . . ?
C65 O1 C68 C67 -5(2) . . . . ?
C68 O1 C65 C66 23(3) . . . . ?
C68 C67 C66 C65 28(2) . . . . ?

_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
;
_vrf_PLAT971_088-01-135-03       
;
RESPONSE:
Residential density around heavy metal Rh
;
_vrf_PLAT972_088-01-135-03       
;
RESPONSE:
Residential density around heavy metal Rh
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_091-03-rh20-et2o
_database_code_depnum_ccdc_archive 'CCDC 2464504'
loop_
_audit_author_name
_audit_author_address
'diethylene dirhodium complex'
;Institute of Science Tokyo
Japan
;
_audit_update_record             
;
2025-06-16 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_audit_creation_date             2025-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H54 N6 Rh2, C4 H10 O'
_chemical_formula_sum            'C40 H64 N6 O Rh2'
_chemical_formula_weight         850.79
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7299(4)
_cell_length_b                   9.9420(4)
_cell_length_c                   11.2199(4)
_cell_angle_alpha                107.213(3)
_cell_angle_beta                 91.691(3)
_cell_angle_gamma                110.555(4)
_cell_volume                     959.88(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4798
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.5220
_cell_measurement_theta_min      2.3190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 2 -3 0.0176
-11 3 -8 0.0177
2 -13 3 0.0271
-1 13 -3 0.0281
11 -6 8 0.0230
-1 -1 15 0.0317
13 -2 2 0.0246
3 0 -15 0.0121

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12299
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.845
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  85.00   0.50    4.49    --   15.87  73.00 -34.00  182
  2  ω     68.00  98.00   0.50    4.49    --   15.87 178.00 -30.00   60
  3  ω     57.00  98.00   0.50    4.49    --   15.87 178.00-180.00   82
  4  ω      4.00  91.00   0.50    4.49    --   15.87  57.00  90.00  174
  5  ω    -15.00  11.00   0.50    4.49    --  -14.15 -99.00-150.00   52
  6  ω    -48.00  46.00   0.50    4.49    --   15.87 -73.00-163.00  188
  7  ω    -53.00  36.00   0.50    4.49    --   15.87 -77.00 150.00  178
  8  ω    -90.00 -65.00   0.50    4.49    --  -14.15-178.00 -60.00   50
  9  ω    -92.00 -58.00   0.50    4.49    --  -14.15 178.00-180.00   68
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4178
_reflns_number_total             5097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.479
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.055
_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)+(0.0721P)²+0.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-C20 = C20-C19 = O1-C22 = C22-C23
 1.52 with sigma of 0.02
 O1-C19 = C20-C22 = O1-C23
 2.53 with sigma of 0.04
2. Others
 Fixed Sof: O1(0.5) C20(0.5) H20A(0.5) H20B(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B), C18(H18A,H18B), C14(H14A,
 H14B), C20(H20A,H20B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Rh01 Rh 0.58590(3) 0.92376(3) 0.53448(2) 0.02279(10) Uani 1 1 d . . . . .
N002 N 0.7788(3) 1.0601(4) 0.4975(3) 0.0260(6) Uani 1 1 d . . . . .
N003 N 0.6324(3) 0.7804(3) 0.4001(3) 0.0239(6) Uani 1 1 d . . . . .
N004 N 0.4136(3) 0.7258(4) 0.5154(3) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.8387(4) 0.9922(4) 0.4044(3) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.5379(4) 0.6307(4) 0.3573(3) 0.0267(7) Uani 1 1 d . . . . .
C12 C 0.4144(4) 0.6030(4) 0.4265(3) 0.0253(7) Uani 1 1 d . . . . .
C3 C 0.7566(4) 0.8315(4) 0.3448(3) 0.0248(7) Uani 1 1 d . . . . .
C16 C 0.5573(4) 1.0726(4) 0.7080(3) 0.0266(7) Uani 1 1 d . . . . .
H16A H 0.609661 1.183276 0.725677 0.025(10) Uiso 1 1 calc R . . . .
H16B H 0.456572 1.044319 0.732128 0.033(11) Uiso 1 1 calc R . . . .
C17 C 0.8569(4) 1.2242(4) 0.5649(4) 0.0296(8) Uani 1 1 d . . . . .
H17A H 0.960883 1.243140 0.594911 0.015(9) Uiso 1 1 calc R . . . .
H17B H 0.809592 1.253355 0.640075 0.037(12) Uiso 1 1 calc R . . . .
C10 C 0.5673(4) 0.5275(5) 0.2579(3) 0.0289(8) Uani 1 1 d . . . . .
H10 H 0.501545 0.423928 0.228831 0.044(13) Uiso 1 1 calc R . . . .
C13 C 0.3029(4) 0.4432(5) 0.4000(4) 0.0326(8) Uani 1 1 d . . . . .
H13A H 0.262056 0.433366 0.477134 0.023(10) Uiso 1 1 calc R . . . .
H13B H 0.351935 0.370891 0.371549 0.062(17) Uiso 1 1 calc R . . . .
H13C H 0.222481 0.421757 0.334063 0.030(11) Uiso 1 1 calc R . . . .
C15 C 0.6435(4) 0.9916(5) 0.7311(3) 0.0321(8) Uani 1 1 d . . . . .
H15A H 0.597182 0.913973 0.771514 0.047(14) Uiso 1 1 calc R . . . .
H15B H 0.749739 1.052447 0.765086 0.021(9) Uiso 1 1 calc R . . . .
C1 C 0.9842(4) 1.0685(5) 0.3639(4) 0.0301(8) Uani 1 1 d . . . . .
H1A H 0.966995 1.112689 0.300263 0.028(10) Uiso 1 1 calc R . . . .
H1B H 1.028185 0.993353 0.327896 0.033(11) Uiso 1 1 calc R . . . .
H1C H 1.052116 1.149103 0.437146 0.045(13) Uiso 1 1 calc R . . . .
C4 C 0.7865(4) 0.7280(5) 0.2452(3) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.872312 0.762614 0.207286 0.023(10) Uiso 1 1 calc R . . . .
C18 C 0.8579(4) 1.3256(5) 0.4863(4) 0.0359(9) Uani 1 1 d . . . . .
H18A H 0.930440 1.318672 0.427023 0.043(13) Uiso 1 1 calc R . . . .
H18B H 0.893597 1.432102 0.543445 0.041(13) Uiso 1 1 calc R . . . .
C14 C 0.2905(4) 0.7101(4) 0.5896(4) 0.0293(8) Uani 1 1 d . . . . .
H14A H 0.314985 0.805799 0.660803 0.017(9) Uiso 1 1 calc R . . . .
H14B H 0.280318 0.627970 0.625589 0.038(12) Uiso 1 1 calc R . . . .
C5 C 0.6935(4) 0.5749(5) 0.1999(3) 0.0297(8) Uani 1 1 d . . . . .
C7 C 0.8781(4) 0.4570(5) 0.1296(4) 0.0341(9) Uani 1 1 d . . . . .
H7A H 0.956465 0.558608 0.153308 0.033(11) Uiso 1 1 calc R . . . .
H7B H 0.902510 0.387431 0.059372 0.041(13) Uiso 1 1 calc R . . . .
H7C H 0.869917 0.420123 0.201985 0.054(15) Uiso 1 1 calc R . . . .
C6 C 0.7296(4) 0.4648(5) 0.0891(4) 0.0384(10) Uani 1 1 d . . . . .
C8 C 0.7442(6) 0.5241(7) -0.0237(4) 0.0514(13) Uani 1 1 d . . . . .
H8A H 0.650615 0.531780 -0.048815 0.054(15) Uiso 1 1 calc R . . . .
H8B H 0.766909 0.453723 -0.094543 0.055(15) Uiso 1 1 calc R . . . .
H8C H 0.824317 0.624647 0.000369 0.064(18) Uiso 1 1 calc R . . . .
C9 C 0.6095(5) 0.3049(6) 0.0466(5) 0.0584(16) Uani 1 1 d . . . . .
H9A H 0.600396 0.263864 0.116672 0.060(17) Uiso 1 1 calc R . . . .
H9B H 0.636641 0.239100 -0.024620 0.034(11) Uiso 1 1 calc R . . . .
H9C H 0.514496 0.309086 0.020565 0.059(16) Uiso 1 1 calc R . . . .
O1 O 0.9685(10) 0.0216(9) 0.0073(8) 0.0414(19) Uani 0.5 1 d D . P A -1
C20 C 0.8156(14) -0.0676(13) 0.0098(14) 0.038(3) Uani 0.5 1 d D . P A -1
H20A H 0.810696 -0.126881 0.067656 0.046 Uiso 0.5 1 calc R U P A -1
H20B H 0.767873 -0.139397 -0.075653 0.046 Uiso 0.5 1 calc R U P A -1
C19 C 0.7380(11) 0.0386(11) 0.0539(10) 0.042(2) Uani 0.5 1 d D . P A -1
H19A H 0.737682 0.091792 -0.006966 0.063 Uiso 0.5 1 calc R U P A -1
H19B H 0.789489 0.112854 0.136312 0.063 Uiso 0.5 1 calc R U P A -1
H19C H 0.635516 -0.018743 0.061402 0.063 Uiso 0.5 1 calc R U P A -1
C22 C 1.0596(15) -0.0722(15) -0.0175(15) 0.046(3) Uani 0.5 1 d D . P A -1
H22A H 1.017805 -0.156536 -0.098324 0.056 Uiso 0.5 1 calc R U P A -1
H22B H 1.061155 -0.116041 0.050829 0.056 Uiso 0.5 1 calc R U P A -1
C23 C 1.2124(16) 0.0275(16) -0.0236(18) 0.049(3) Uani 0.5 1 d D . P A -1
H23A H 1.209536 0.070931 -0.091001 0.074 Uiso 0.5 1 calc R U P A -1
H23B H 1.275258 -0.032412 -0.040975 0.074 Uiso 0.5 1 calc R U P A -1
H23C H 1.253288 0.109689 0.057276 0.074 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rh01 Rh01 2.8439(5) 2_676 ?
Rh01 N002 2.031(3) . ?
Rh01 N003 1.932(3) . ?
Rh01 N004 2.035(3) . ?
Rh01 C16 2.162(3) . ?
Rh01 C15 2.102(4) . ?
N002 C2 1.334(5) . ?
N002 C17 1.475(5) . ?
N003 C11 1.371(5) . ?
N003 C3 1.380(4) . ?
N004 C12 1.330(5) . ?
N004 C14 1.469(4) . ?
C2 C3 1.442(5) . ?
C2 C1 1.509(5) . ?
C11 C12 1.439(5) . ?
C11 C10 1.388(5) . ?
C12 C13 1.510(5) . ?
C3 C4 1.393(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.416(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(6) . ?
C10 H10 0.9500 . ?
C10 C5 1.406(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C14 1.524(6) 2_676 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 C6 1.535(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.536(6) . ?
C6 C8 1.537(7) . ?
C6 C9 1.528(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O1 C20 1.446(13) . ?
O1 C22 1.474(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.484(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.486(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
N002 Rh01 Rh01 94.42(9) . 2_676 ?
N002 Rh01 N004 156.64(12) . . ?
N002 Rh01 C16 101.52(13) . . ?
N002 Rh01 C15 97.77(14) . . ?
N003 Rh01 Rh01 117.58(9) . 2_676 ?
N003 Rh01 N002 78.45(13) . . ?
N003 Rh01 N004 78.20(12) . . ?
N003 Rh01 C16 169.19(12) . . ?
N003 Rh01 C15 130.43(14) . . ?
N004 Rh01 Rh01 96.78(8) . 2_676 ?
N004 Rh01 C16 101.31(13) . . ?
N004 Rh01 C15 96.92(14) . . ?
C16 Rh01 Rh01 73.23(10) . 2_676 ?
C15 Rh01 Rh01 111.98(11) . 2_676 ?
C15 Rh01 C16 38.76(14) . . ?
C2 N002 Rh01 115.8(3) . . ?
C2 N002 C17 118.4(3) . . ?
C17 N002 Rh01 125.8(2) . . ?
C11 N003 Rh01 119.5(2) . . ?
C11 N003 C3 121.0(3) . . ?
C3 N003 Rh01 119.4(2) . . ?
C12 N004 Rh01 115.9(2) . . ?
C12 N004 C14 118.9(3) . . ?
C14 N004 Rh01 125.3(2) . . ?
N002 C2 C3 114.9(3) . . ?
N002 C2 C1 125.3(3) . . ?
C3 C2 C1 119.7(3) . . ?
N003 C11 C12 111.8(3) . . ?
N003 C11 C10 120.1(3) . . ?
C10 C11 C12 128.2(4) . . ?
N004 C12 C11 114.6(3) . . ?
N004 C12 C13 125.2(3) . . ?
C11 C12 C13 120.1(3) . . ?
N003 C3 C2 111.4(3) . . ?
N003 C3 C4 119.0(3) . . ?
C4 C3 C2 129.7(3) . . ?
Rh01 C16 H16A 116.8 . . ?
Rh01 C16 H16B 116.8 . . ?
H16A C16 H16B 113.9 . . ?
C15 C16 Rh01 68.3(2) . . ?
C15 C16 H16A 116.8 . . ?
C15 C16 H16B 116.8 . . ?
N002 C17 H17A 108.6 . . ?
N002 C17 H17B 108.6 . . ?
N002 C17 C18 114.5(3) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C5 120.6(4) . . ?
C5 C10 H10 119.7 . . ?
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 . . ?
Rh01 C15 H15A 116.3 . . ?
Rh01 C15 H15B 116.3 . . ?
C16 C15 Rh01 72.9(2) . . ?
C16 C15 H15A 116.3 . . ?
C16 C15 H15B 116.3 . . ?
H15A C15 H15B 113.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C17 C18 C14 116.0(3) . 2_676 ?
H18A C18 H18B 107.4 . . ?
C14 C18 H18A 108.3 2_676 . ?
C14 C18 H18B 108.3 2_676 . ?
N004 C14 C18 113.7(3) . 2_676 ?
N004 C14 H14A 108.8 . . ?
N004 C14 H14B 108.8 . . ?
C18 C14 H14A 108.8 2_676 . ?
C18 C14 H14B 108.8 2_676 . ?
H14A C14 H14B 107.7 . . ?
C10 C5 C6 122.3(4) . . ?
C4 C5 C10 117.7(3) . . ?
C4 C5 C6 119.9(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C5 C6 C7 108.7(3) . . ?
C5 C6 C8 109.5(4) . . ?
C7 C6 C8 109.0(3) . . ?
C9 C6 C5 112.3(3) . . ?
C9 C6 C7 109.1(4) . . ?
C9 C6 C8 108.2(4) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 O1 C22 111.8(8) . . ?
O1 C20 H20A 110.1 . . ?
O1 C20 H20B 110.1 . . ?
O1 C20 C19 108.0(9) . . ?
H20A C20 H20B 108.4 . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C22 H22A 110.2 . . ?
O1 C22 H22B 110.2 . . ?
O1 C22 C23 107.8(9) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
Rh01 N002 C2 C3 -0.3(4) . . . . ?
Rh01 N002 C2 C1 -177.2(3) . . . . ?
Rh01 N002 C17 C18 -112.1(3) . . . . ?
Rh01 N003 C11 C12 -1.8(4) . . . . ?
Rh01 N003 C11 C10 177.8(3) . . . . ?
Rh01 N003 C3 C2 2.7(4) . . . . ?
Rh01 N003 C3 C4 -177.9(2) . . . . ?
Rh01 N004 C12 C11 -0.2(4) . . . . ?
Rh01 N004 C12 C13 176.6(3) . . . . ?
Rh01 N004 C14 C18 110.2(3) . . . 2_676 ?
N002 C2 C3 N003 -1.4(4) . . . . ?
N002 C2 C3 C4 179.2(3) . . . . ?
N002 C17 C18 C14 46.5(5) . . . 2_676 ?
N003 C11 C12 N004 1.2(5) . . . . ?
N003 C11 C12 C13 -175.8(3) . . . . ?
N003 C11 C10 C5 -0.2(5) . . . . ?
N003 C3 C4 C5 0.5(5) . . . . ?
C2 N002 C17 C18 68.6(4) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
C11 N003 C3 C2 179.6(3) . . . . ?
C11 N003 C3 C4 -1.0(5) . . . . ?
C11 C10 C5 C4 -0.3(6) . . . . ?
C11 C10 C5 C6 -179.5(4) . . . . ?
C12 N004 C14 C18 -68.6(4) . . . 2_676 ?
C12 C11 C10 C5 179.3(4) . . . . ?
C3 N003 C11 C12 -178.7(3) . . . . ?
C3 N003 C11 C10 0.9(5) . . . . ?
C3 C4 C5 C10 0.2(6) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C17 N002 C2 C3 179.1(3) . . . . ?
C17 N002 C2 C1 2.1(5) . . . . ?
C10 C11 C12 N004 -178.3(3) . . . . ?
C10 C11 C12 C13 4.7(6) . . . . ?
C10 C5 C6 C7 -117.5(4) . . . . ?
C10 C5 C6 C8 123.6(4) . . . . ?
C10 C5 C6 C9 3.3(6) . . . . ?
C1 C2 C3 N003 175.7(3) . . . . ?
C1 C2 C3 C4 -3.6(6) . . . . ?
C4 C5 C6 C7 63.3(5) . . . . ?
C4 C5 C6 C8 -55.6(5) . . . . ?
C4 C5 C6 C9 -175.8(4) . . . . ?
C14 N004 C12 C11 178.7(3) . . . . ?
C14 N004 C12 C13 -4.4(5) . . . . ?
C20 O1 C22 C23 177.7(16) . . . . ?
C22 O1 C20 C19 171.7(9) . . . . ?

_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
- B-factor correction
;
