#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:30:41 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303846 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/59/1575916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575916
loop_
_publ_author_name
'Mang, André'
'Beltako, Katawoura'
'Kadriu, Besa'
'Linseis, Michael'
'Pauly, Fabian'
'Winter, Rainer F.'
_publ_section_title
;
 Break-junction studies on paddle-wheel complexes with four lateral anchor
 groups: small influence of metal-metal bond order.
;
_journal_issue                   41
_journal_name_full               Nanoscale
_journal_page_first              24226
_journal_page_last               24240
_journal_paper_doi               10.1039/d5nr01695a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C80 H68 N8 Rh2 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C82.5 H73 Cl5 N8 Rh2 S4'
_chemical_formula_weight         1687.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9626(4)
_cell_length_b                   14.9626(4)
_cell_length_c                   17.4634(6)
_cell_measurement_reflns_used    19538
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.92
_cell_volume                     3909.7(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
 182 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_min         2.332
_diffrn_source
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.3138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 1719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+16.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3845
_reflns_number_total             4138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr01695a2.cif
_cod_data_source_block           am100
_cod_depositor_comments
'Adding full bibliography for 1575913--1575917.cif.'
_cod_original_formula_sum        'C82.50 H73 Cl5 N8 Rh2 S4'
_cod_database_code               1575916
_shelx_shelxl_version_number     2019/2
_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.
;
_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
 Cl2-C22 \\sim Cl3-C22
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl2, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, Cl3, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H21a(0.5) H21b(0.5) Cl2(0.125) Cl3(0.125) C22(0.125) H22a(0.125)
 H22b(0.125)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
6.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.500000 0.500000 0.60262(13) 0.0259(3) Uani 1 4 d S T P . .
Rh2 Rh 0.500000 0.500000 0.46550(13) 0.0267(3) Uani 1 4 d S T P . .
S1 S 0.6747(2) 1.05687(16) 0.5135(2) 0.0604(8) Uani 1 1 d . . . . .
N1 N 0.5302(4) 0.6332(4) 0.5989(5) 0.0290(13) Uani 1 1 d . . . . .
N2 N 0.5621(4) 0.6213(4) 0.4699(5) 0.0319(14) Uani 1 1 d . . . . .
C1 C 0.4351(7) 0.7746(7) 0.7895(6) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.412352 0.803945 0.832200 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3991(6) 0.7906(6) 0.7168(6) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.352337 0.831021 0.711206 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4328(6) 0.7464(6) 0.6528(5) 0.0376(17) Uani 1 1 d . . . . .
H3 H 0.408641 0.757562 0.604714 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5021(5) 0.6861(5) 0.6607(5) 0.0323(16) Uani 1 1 d . . . . .
C5 C 0.5388(6) 0.6709(6) 0.7337(5) 0.0371(17) Uani 1 1 d . . . . .
H5 H 0.586154 0.631270 0.739817 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5037(7) 0.7158(7) 0.7968(5) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.527782 0.705159 0.845072 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5603(4) 0.6697(4) 0.5339(7) 0.0318(12) Uani 1 1 d . . . . .
C8 C 0.5901(4) 0.7653(4) 0.5312(7) 0.0323(13) Uani 1 1 d . . . . .
C9 C 0.6510(6) 0.7974(6) 0.5851(5) 0.0384(18) Uani 1 1 d . . . . .
H9 H 0.673201 0.759838 0.623098 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6782(6) 0.8860(6) 0.5814(5) 0.0421(19) Uani 1 1 d . . . . .
H10 H 0.718364 0.907965 0.617406 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6460(6) 0.9420(5) 0.5244(7) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.5849(6) 0.9100(5) 0.4709(6) 0.0418(18) Uani 1 1 d . . . . .
H12 H 0.562819 0.947379 0.432804 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5578(5) 0.8226(5) 0.4751(5) 0.0378(17) Uani 1 1 d . . . . .
H13 H 0.516887 0.801185 0.439525 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7566(12) 1.0692(9) 0.5813(8) 0.089(5) Uani 1 1 d . . . . .
H14A H 0.805310 1.029592 0.569881 0.133 Uiso 1 1 calc R U . . .
H14B H 0.732775 1.055045 0.630877 0.133 Uiso 1 1 calc R U . . .
H14C H 0.777639 1.129795 0.581087 0.133 Uiso 1 1 calc R U . . .
C15 C 0.6201(6) 0.6443(5) 0.4080(5) 0.0350(17) Uani 1 1 d . . . . .
C16 C 0.7107(6) 0.6577(6) 0.4212(6) 0.0414(19) Uani 1 1 d . . . . .
H16 H 0.733309 0.655121 0.470783 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7679(6) 0.6750(6) 0.3593(6) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.828275 0.685624 0.367937 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7355(7) 0.6763(7) 0.2871(6) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.773843 0.686906 0.246167 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6463(8) 0.6620(7) 0.2740(6) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.624986 0.661878 0.223996 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5874(8) 0.6478(6) 0.3338(5) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.526607 0.640772 0.324411 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59389(19) 0.97571(18) 0.7619(2) 0.0590(6) Uani 1 1 d . . . . .
C21 C 0.500000 1.000000 0.7052(9) 0.055(3) Uani 1 2 d S T P . .
H21A H 0.513134 1.050772 0.672538 0.066 Uiso 0.5 1 calc R U P . .
H21B H 0.486865 0.949227 0.672540 0.066 Uiso 0.5 1 calc R U P . .
Cl2 Cl 0.4320(14) 0.5892(17) 0.9520(11) 0.060(5) Uani 0.125 1 d D U P A -1
Cl3 Cl 0.545(3) 0.456(3) 0.9690(17) 0.107(10) Uani 0.125 1 d D U P A -1
C22 C 0.494(3) 0.517(2) 0.905(3) 0.068(16) Uani 0.125 1 d D U P A -1
H22A H 0.456339 0.480161 0.872165 0.081 Uiso 0.125 1 calc R U P A -1
H22B H 0.536684 0.548231 0.872896 0.081 Uiso 0.125 1 calc R U P A -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 2 0.0500
4 1 -4 0.0940
5 8 -1 0.1180
-1 -4 -3 0.1090
1 4 3 0.1770
6 1 8 0.1490
-5 1 -6 0.1440
3 -6 2 0.2240
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
N1 Rh1 Rh2 88.2(2) . . ?
N1 Rh1 Rh2 88.2(2) 2_665 . ?
N1 Rh1 Rh2 88.2(2) 3_655 . ?
N1 Rh1 Rh2 88.2(2) 4_565 . ?
N1 Rh1 N1 89.944(16) 2_665 3_655 ?
N1 Rh1 N1 176.4(4) 3_655 4_565 ?
N1 Rh1 N1 176.4(4) . 2_665 ?
N1 Rh1 N1 89.943(16) . 4_565 ?
N1 Rh1 N1 89.944(15) 2_665 4_565 ?
N1 Rh1 N1 89.944(15) . 3_655 ?
N2 Rh2 Rh1 87.8(2) 2_665 . ?
N2 Rh2 Rh1 87.8(2) 4_565 . ?
N2 Rh2 Rh1 87.8(2) . . ?
N2 Rh2 Rh1 87.8(2) 3_655 . ?
N2 Rh2 N2 175.7(5) 4_565 3_655 ?
N2 Rh2 N2 175.7(5) . 2_665 ?
N2 Rh2 N2 89.919(19) . 4_565 ?
N2 Rh2 N2 89.919(19) 2_665 3_655 ?
N2 Rh2 N2 89.918(18) . 3_655 ?
N2 Rh2 N2 89.919(18) 2_665 4_565 ?
C14 S1 C11 101.6(6) . . ?
C4 N1 Rh1 117.4(6) . . ?
C7 N1 Rh1 119.9(6) . . ?
C7 N1 C4 121.5(6) . . ?
C7 N2 Rh2 120.4(6) . . ?
C7 N2 C15 121.1(6) . . ?
C15 N2 Rh2 117.6(6) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.2(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(9) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 119.9 . . ?
N1 C4 C5 119.2(8) . . ?
C3 C4 N1 121.2(7) . . ?
C3 C4 C5 119.3(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(9) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.5(9) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 C8 121.1(9) . . ?
N2 C7 N1 119.8(6) . . ?
N2 C7 C8 119.1(9) . . ?
C9 C8 C7 120.1(8) . . ?
C13 C8 C7 120.6(8) . . ?
C13 C8 C9 119.4(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(8) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 S1 125.2(8) . . ?
C10 C11 C12 120.1(7) . . ?
C12 C11 S1 114.7(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 120.1(8) . . ?
C20 C15 N2 120.1(8) . . ?
C20 C15 C16 119.6(8) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(10) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.1(10) . . ?
C19 C20 H20 120.4 . . ?
Cl1 C21 Cl1 111.4(8) 2_675 . ?
Cl1 C21 H21A 109.4 . . ?
Cl1 C21 H21A 109.4 2_675 . ?
Cl1 C21 H21B 109.4 2_675 . ?
Cl1 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
Cl2 C22 H22A 110.4 . . ?
Cl2 C22 H22B 110.4 . . ?
Cl3 C22 Cl2 107(4) . . ?
Cl3 C22 H22A 110.4 . . ?
Cl3 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 2.3946(12) . ?
Rh1 N1 2.045(6) . ?
Rh1 N1 2.045(6) 4_565 ?
Rh1 N1 2.045(6) 3_655 ?
Rh1 N1 2.045(6) 2_665 ?
Rh2 N2 2.041(6) . ?
Rh2 N2 2.041(6) 2_665 ?
Rh2 N2 2.041(6) 4_565 ?
Rh2 N2 2.041(6) 3_655 ?
S1 C11 1.782(8) . ?
S1 C14 1.714(15) . ?
N1 C4 1.403(11) . ?
N1 C7 1.338(13) . ?
N2 C7 1.332(13) . ?
N2 C15 1.428(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(15) . ?
C1 C6 1.359(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(12) . ?
C4 C5 1.407(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.499(8) . ?
C8 C9 1.396(12) . ?
C8 C13 1.389(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(14) . ?
C11 C12 1.393(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(11) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.389(12) . ?
C15 C20 1.386(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(13) . ?
C20 H20 0.9300 . ?
Cl1 C21 1.757(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
Cl2 C22 1.64(4) . ?
Cl3 C22 1.64(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
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 C4 C3 -108.1(8) . . . . ?
Rh1 N1 C4 C5 65.2(8) . . . . ?
Rh1 N1 C7 N2 6.7(9) . . . . ?
Rh1 N1 C7 C8 -175.0(5) . . . . ?
Rh2 N2 C7 N1 10.6(10) . . . . ?
Rh2 N2 C7 C8 -167.8(5) . . . . ?
Rh2 N2 C15 C16 -116.8(7) . . . . ?
Rh2 N2 C15 C20 59.0(9) . . . . ?
S1 C11 C12 C13 -179.2(7) . . . . ?
N1 C4 C5 C6 -172.4(8) . . . . ?
N1 C7 C8 C9 50.7(10) . . . . ?
N1 C7 C8 C13 -129.7(9) . . . . ?
N2 C7 C8 C9 -131.0(9) . . . . ?
N2 C7 C8 C13 48.6(10) . . . . ?
N2 C15 C16 C17 176.2(8) . . . . ?
N2 C15 C20 C19 -174.0(8) . . . . ?
C1 C2 C3 C4 0.2(13) . . . . ?
C2 C1 C6 C5 -0.1(15) . . . . ?
C2 C3 C4 N1 172.4(8) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C4 N1 C7 N2 -160.8(7) . . . . ?
C4 N1 C7 C8 17.6(10) . . . . ?
C4 C5 C6 C1 -0.6(14) . . . . ?
C6 C1 C2 C3 0.3(15) . . . . ?
C7 N1 C4 C3 59.6(10) . . . . ?
C7 N1 C4 C5 -127.0(8) . . . . ?
C7 N2 C15 C16 51.9(11) . . . . ?
C7 N2 C15 C20 -132.2(9) . . . . ?
C7 C8 C9 C10 179.6(8) . . . . ?
C7 C8 C13 C12 -179.1(8) . . . . ?
C8 C9 C10 C11 -0.6(13) . . . . ?
C9 C8 C13 C12 0.5(13) . . . . ?
C9 C10 C11 S1 179.5(7) . . . . ?
C9 C10 C11 C12 0.9(14) . . . . ?
C10 C11 C12 C13 -0.5(14) . . . . ?
C11 C12 C13 C8 -0.2(13) . . . . ?
C13 C8 C9 C10 0.0(13) . . . . ?
C14 S1 C11 C10 6.8(11) . . . . ?
C14 S1 C11 C12 -174.5(9) . . . . ?
C15 N2 C7 N1 -157.9(7) . . . . ?
C15 N2 C7 C8 23.7(10) . . . . ?
C15 C16 C17 C18 -1.8(14) . . . . ?
C16 C15 C20 C19 1.9(14) . . . . ?
C16 C17 C18 C19 1.0(15) . . . . ?
C17 C18 C19 C20 1.3(16) . . . . ?
C18 C19 C20 C15 -2.7(16) . . . . ?
C20 C15 C16 C17 0.3(12) . . . . ?
