#------------------------------------------------------------------------------
#$Date: 2022-04-06 01:25:24 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566751.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_1566751
loop_
_publ_author_name
'Dang, Li-Long'
'Li, Ting-Ting'
'Zhang, Ting-Ting'
'Zhao, Ying'
'Chen, Tian'
'Gao, Xiang'
'Ma, Lufang'
'Jin, Guo-Xin'
_publ_section_title
;
 Highly selective synthesis and near-infrared photothermal conversion of
 metalla-Borromean ring and [2]catenane assemblies
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00437B
_journal_year                    2022
_chemical_formula_moiety         'C116 H116 N12 Rh4, 2(C F3 O3 S), 5[CF3SO3]'
_chemical_formula_sum            'C123 H116 F21 N12 O21 Rh4 S7'
_chemical_formula_weight         3133.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.206(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.6083(8)
_cell_length_b                   12.7106(5)
_cell_length_c                   23.5913(8)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      72.8690
_cell_measurement_theta_min      3.9260
_cell_volume                     6730.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  12.00   1.00    2.26    --  -40.73  57.00-120.00   79
  2  ω      1.00  49.00   1.00    2.26    --   40.73 -99.00 -60.00   48
  3  ω     35.00 133.00   1.00    4.00    --  107.58 -45.00 -90.00   98
  4  ω     95.00 172.00   1.00    4.00    --  107.58  30.00   0.00   77
  5  ω    103.00 176.00   1.00    4.00    --  107.58 125.00-120.00   73
  6  ω     98.00 178.00   1.00    4.00    --  107.58 125.00 -60.00   80
  7  ω    142.00 177.00   1.00    4.00    --  107.58 125.00 120.00   35
  8  ω     51.00 138.00   1.00    4.00    --  107.58 -77.00-180.00   87
  9  ω     49.00  99.00   1.00    4.00    --  107.58-125.00  90.00   50
 10  ω   -117.00  -8.00   1.00    2.26    --  -40.73 -77.00  90.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604883000
_diffrn_orient_matrix_UB_12      0.0495507000
_diffrn_orient_matrix_UB_13      -0.0415947000
_diffrn_orient_matrix_UB_21      -0.0323969000
_diffrn_orient_matrix_UB_22      -0.0969712000
_diffrn_orient_matrix_UB_23      0.0103592000
_diffrn_orient_matrix_UB_31      -0.0026876000
_diffrn_orient_matrix_UB_32      0.0531967000
_diffrn_orient_matrix_UB_33      0.0574039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.311
_diffrn_reflns_theta_min         3.758
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             3174
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     1143
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0737
_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)+(0.1217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9136
_reflns_number_total             13295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00437b2.cif
_cod_data_source_block           p21c
_cod_database_code               1566751
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.570
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C16(H16), C26(H26), C28(H28), C31(H31), C32(H32),
 C35(H35), C37(H37), C40(H40), C41(H41), C45(H45), C48(H48), C51(H51), C52(H52)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C43(H43A,H43B,
 H43C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 722 electrons were 
found in a volume of 2146Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[CF3SO3] per Asymmetric Unit 
which account for 730 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.08181(2) 0.91360(4) 0.42183(2) 0.04744(15) Uani 1 1 d . . . . .
Rh2 Rh 0.75116(2) 0.07668(4) 0.33225(2) 0.05007(16) Uani 1 1 d . . . . .
N1 N 0.8557(2) -0.0214(4) 0.5141(2) 0.0481(10) Uani 1 1 d . U . . .
N2 N 0.8302(2) 0.1605(4) 0.38930(19) 0.0495(10) Uani 1 1 d . U . . .
N3 N 0.7827(2) -0.0216(4) 0.4152(2) 0.0503(11) Uani 1 1 d . U . . .
N4 N 0.7064(2) 0.1644(4) 0.3771(2) 0.0526(11) Uani 1 1 d . U . . .
N5 N 0.9029(2) 0.1631(5) 0.4881(2) 0.0544(12) Uani 1 1 d . U . . .
N6 N 0.15956(19) 0.8301(4) 0.4303(2) 0.0490(10) Uani 1 1 d . U . . .
C1 C 0.8326(2) 0.0196(5) 0.4573(2) 0.0484(12) Uani 1 1 d . U . . .
C2 C 0.0360(3) 0.8785(6) 0.3236(3) 0.0645(16) Uani 1 1 d . U . . .
C3 C 0.4324(4) 0.2733(7) 0.3987(4) 0.091(3) Uani 1 1 d . U . . .
H3A H 0.402514 0.257576 0.358049 0.136 Uiso 1 1 calc R U . . .
H3B H 0.421981 0.240680 0.429541 0.136 Uiso 1 1 calc R U . . .
H3C H 0.470231 0.246919 0.402247 0.136 Uiso 1 1 calc R U . . .
C4 C 0.8563(2) 0.1120(5) 0.4451(2) 0.0455(11) Uani 1 1 d . U . . .
C5 C -0.0228(4) 0.7339(8) 0.3539(3) 0.085(2) Uani 1 1 d . U . . .
H5A H 0.005047 0.683147 0.351459 0.127 Uiso 1 1 calc R U . . .
H5B H -0.059871 0.727447 0.318086 0.127 Uiso 1 1 calc R U . . .
H5C H -0.029286 0.721526 0.390824 0.127 Uiso 1 1 calc R U . . .
C6 C 0.0020(3) 0.8438(6) 0.3562(3) 0.0606(15) Uani 1 1 d . U . . .
C7 C 0.6778(6) -0.1362(10) 0.2688(5) 0.131(4) Uani 1 1 d . U . . .
H7A H 0.707341 -0.176953 0.301003 0.197 Uiso 1 1 calc R U . . .
H7B H 0.664296 -0.174293 0.230280 0.197 Uiso 1 1 calc R U . . .
H7C H 0.644790 -0.122923 0.279430 0.197 Uiso 1 1 calc R U . . .
C8 C 0.9093(3) 0.2514(6) 0.4590(3) 0.0561(13) Uani 1 1 d . U . . .
C9 C 0.9493(4) 0.3338(7) 0.4776(3) 0.0785(19) Uani 1 1 d . U . . .
H9 H 0.978521 0.336483 0.518066 0.094 Uiso 1 1 calc R U . . .
C10 C 0.8632(3) 0.2495(6) 0.3968(3) 0.0539(12) Uani 1 1 d . U . . .
C11 C 0.7218(4) -0.2468(7) 0.4722(4) 0.084(2) Uani 1 1 d . U . . .
H11 H 0.690859 -0.295387 0.460826 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3886(3) 0.4465(6) 0.4117(3) 0.0562(13) Uani 1 1 d . U . . .
C13 C 0.9458(5) 0.4098(8) 0.4370(4) 0.096(2) Uani 1 1 d . U . . .
H13 H 0.973908 0.463533 0.449040 0.116 Uiso 1 1 calc R U . . .
C14 C 0.4923(3) 0.5565(6) 0.4222(3) 0.0594(14) Uani 1 1 d . U . . .
C15 C 0.0452(3) 0.9893(6) 0.3327(3) 0.0635(16) Uani 1 1 d . U . . .
C16 C 0.7065(3) 0.2679(6) 0.3756(3) 0.0628(15) Uani 1 1 d . U . . .
H16 H 0.735040 0.301323 0.365553 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0127(3) 1.0219(6) 0.3686(3) 0.0674(17) Uani 1 1 d . U . . .
C18 C 0.8154(3) -0.1044(5) 0.5086(3) 0.0537(13) Uani 1 1 d . U . . .
C19 C 0.6722(4) 0.0641(9) 0.2482(3) 0.086(2) Uani 1 1 d . U . . .
C20 C 0.4881(3) 0.4461(6) 0.4152(3) 0.0621(15) Uani 1 1 d . U . . .
C21 C 0.3334(3) 0.3933(7) 0.4059(4) 0.075(2) Uani 1 1 d . U . . .
H21A H 0.324684 0.411285 0.440812 0.113 Uiso 1 1 calc R U . . .
H21B H 0.338468 0.318543 0.404911 0.113 Uiso 1 1 calc R U . . .
H21C H 0.301145 0.415436 0.368221 0.113 Uiso 1 1 calc R U . . .
C22 C 0.3460(3) 0.6110(6) 0.4256(3) 0.0583(14) Uani 1 1 d . U . . .
C23 C 0.0074(4) 1.1353(7) 0.3859(4) 0.094(3) Uani 1 1 d . U . . .
H23A H -0.020540 1.139501 0.404648 0.141 Uiso 1 1 calc R U . . .
H23B H -0.006127 1.178223 0.349229 0.141 Uiso 1 1 calc R U . . .
H23C H 0.045668 1.159807 0.414845 0.141 Uiso 1 1 calc R U . . .
C24 C 0.3945(3) 0.5573(5) 0.4205(3) 0.0533(13) Uani 1 1 d . U . . .
C25 C 0.0734(4) 1.0572(8) 0.3006(4) 0.092(3) Uani 1 1 d . U . . .
H25A H 0.080327 1.126119 0.318818 0.139 Uiso 1 1 calc R U . . .
H25B H 0.047334 1.062405 0.257251 0.139 Uiso 1 1 calc R U . . .
H25C H 0.110578 1.026723 0.304933 0.139 Uiso 1 1 calc R U . . .
C26 C 0.1622(3) 0.7256(5) 0.4376(3) 0.0538(13) Uani 1 1 d . U . . .
H26 H 0.130853 0.691124 0.442110 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0493(3) 0.9329(9) 0.4202(4) 0.092(3) Uani 1 1 d . U . . .
H27A H -0.054664 0.861618 0.430382 0.139 Uiso 1 1 calc R U . . .
H27B H -0.087385 0.963868 0.396097 0.139 Uiso 1 1 calc R U . . .
H27C H -0.029489 0.972466 0.457741 0.139 Uiso 1 1 calc R U . . .
C28 C 0.2532(3) 0.8248(6) 0.4232(3) 0.0627(15) Uani 1 1 d . U . . .
H28 H 0.283846 0.861495 0.418697 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7699(3) -0.1037(6) 0.4468(3) 0.0564(13) Uani 1 1 d . U . . .
C31 C 0.6678(3) 0.1170(7) 0.3959(3) 0.0679(16) Uani 1 1 d . U . . .
H31 H 0.669564 0.044284 0.400833 0.082 Uiso 1 1 calc R U . . .
C32 C 0.6661(3) 0.3302(7) 0.3883(3) 0.0734(18) Uani 1 1 d . U . . .
H32 H 0.667920 0.403242 0.387043 0.088 Uiso 1 1 calc R U . . .
C33 C 0.7040(4) -0.0360(8) 0.2620(3) 0.085(2) Uani 1 1 d . U . . .
C34 C 0.4363(3) 0.3903(6) 0.4083(3) 0.0621(15) Uani 1 1 d . U . . .
C35 C 0.7229(3) -0.1745(7) 0.4298(3) 0.0737(18) Uani 1 1 d . U . . .
H35 H 0.692481 -0.172785 0.390019 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5777(3) 0.3399(7) 0.4104(3) 0.0733(18) Uani 1 1 d . U . . .
C37 C 0.8137(3) -0.1786(6) 0.5518(3) 0.0709(17) Uani 1 1 d . U . . .
H37 H 0.843260 -0.180060 0.592080 0.085 Uiso 1 1 calc R U . . .
C38 C 0.7613(4) -0.0180(7) 0.2616(3) 0.0721(17) Uani 1 1 d . U . . .
C39 C 0.7096(4) 0.1399(7) 0.2393(3) 0.0749(18) Uani 1 1 d . U . . .
C40 C 0.2043(3) 0.8782(6) 0.4228(3) 0.0626(15) Uani 1 1 d . U . . .
H40 H 0.202490 0.950748 0.417025 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6254(3) 0.1729(7) 0.4082(3) 0.0734(17) Uani 1 1 d . U . . .
H41 H 0.598532 0.137906 0.420019 0.088 Uiso 1 1 calc R U . . .
C42 C 0.7640(3) 0.0838(7) 0.2470(3) 0.0666(16) Uani 1 1 d . U . . .
C43 C 0.4488(3) 0.7271(6) 0.4356(3) 0.0702(18) Uani 1 1 d . U . . .
H43A H 0.485824 0.744577 0.469456 0.105 Uiso 1 1 calc R U . . .
H43B H 0.416284 0.750712 0.444975 0.105 Uiso 1 1 calc R U . . .
H43C H 0.446672 0.760986 0.398396 0.105 Uiso 1 1 calc R U . . .
C44 C 0.6236(3) 0.2813(7) 0.4028(3) 0.0667(16) Uani 1 1 d . U . . .
C45 C 0.7675(4) -0.2486(7) 0.5335(4) 0.0802(19) Uani 1 1 d . U . . .
H45 H 0.765991 -0.298494 0.561650 0.096 Uiso 1 1 calc R U . . .
C46 C 0.2567(3) 0.7181(5) 0.4303(3) 0.0563(13) Uani 1 1 d . U . . .
C47 C 0.0600(4) 0.8102(7) 0.2877(3) 0.081(2) Uani 1 1 d . U . . .
H47A H 0.100380 0.829921 0.296891 0.122 Uiso 1 1 calc R U . . .
H47B H 0.036143 0.818692 0.244036 0.122 Uiso 1 1 calc R U . . .
H47C H 0.058831 0.737990 0.299119 0.122 Uiso 1 1 calc R U . . .
C48 C 0.8594(4) 0.3311(6) 0.3561(3) 0.0717(17) Uani 1 1 d . U . . .
H48 H 0.829726 0.332042 0.315953 0.086 Uiso 1 1 calc R U . . .
C49 C 0.6091(4) 0.0814(11) 0.2407(4) 0.127(4) Uani 1 1 d . U . . .
H49A H 0.598725 0.028993 0.263804 0.191 Uiso 1 1 calc R U . . .
H49B H 0.582675 0.076292 0.197499 0.191 Uiso 1 1 calc R U . . .
H49C H 0.605675 0.150044 0.255895 0.191 Uiso 1 1 calc R U . . .
C50 C -0.0130(3) 0.9338(7) 0.3841(3) 0.0694(17) Uani 1 1 d . U . . .
C51 C 0.9009(4) 0.4102(8) 0.3771(4) 0.092(2) Uani 1 1 d . U . . .
H51 H 0.898994 0.465497 0.350554 0.110 Uiso 1 1 calc R U . . .
C52 C 0.2097(3) 0.6671(5) 0.4385(3) 0.0577(14) Uani 1 1 d . U . . .
H52 H 0.210742 0.594722 0.444416 0.069 Uiso 1 1 calc R U . . .
C53 C 0.8079(5) -0.0993(8) 0.2708(4) 0.111(4) Uani 1 1 d . U . . .
H53A H 0.843757 -0.065582 0.273238 0.167 Uiso 1 1 calc R U . . .
H53B H 0.794118 -0.147347 0.236365 0.167 Uiso 1 1 calc R U . . .
H53C H 0.815932 -0.137064 0.308579 0.167 Uiso 1 1 calc R U . . .
C54 C 0.3061(3) 0.6600(6) 0.4292(3) 0.0627(15) Uani 1 1 d . U . . .
C55 C 0.8161(4) 0.1336(9) 0.2387(4) 0.091(3) Uani 1 1 d . U . . .
H55A H 0.810398 0.208372 0.234240 0.136 Uiso 1 1 calc R U . . .
H55B H 0.818800 0.105391 0.202149 0.136 Uiso 1 1 calc R U . . .
H55C H 0.852280 0.118677 0.274347 0.136 Uiso 1 1 calc R U . . .
C56 C 0.4449(3) 0.6118(6) 0.4264(3) 0.0551(13) Uani 1 1 d . U . . .
C57 C 0.6937(5) 0.2488(9) 0.2209(4) 0.113(4) Uani 1 1 d . U . . .
H57A H 0.676596 0.279738 0.246945 0.170 Uiso 1 1 calc R U . . .
H57B H 0.665277 0.251192 0.178361 0.170 Uiso 1 1 calc R U . . .
H57C H 0.728751 0.287354 0.225242 0.170 Uiso 1 1 calc R U . . .
C58 C 0.5370(3) 0.3884(7) 0.4130(3) 0.0741(18) Uani 1 1 d . U . . .
C59 C 0.5480(3) 0.6126(8) 0.4275(4) 0.083(2) Uani 1 1 d . U . . .
H59A H 0.578964 0.562133 0.433978 0.125 Uiso 1 1 calc R U . . .
H59B H 0.560391 0.660483 0.462030 0.125 Uiso 1 1 calc R U . . .
H59C H 0.540120 0.651135 0.389968 0.125 Uiso 1 1 calc R U . . .
S1 S 0.89764(11) 0.5665(2) 0.66914(10) 0.0931(7) Uani 1 1 d . U . . .
F1 F 0.9883(5) 0.5741(10) 0.6505(6) 0.227(5) Uani 1 1 d . U . . .
F2 F 0.9195(5) 0.4775(8) 0.5910(5) 0.204(4) Uani 1 1 d . U . . .
F3 F 0.9149(5) 0.6415(9) 0.5763(5) 0.196(4) Uani 1 1 d . U . . .
O1 O 0.8354(3) 0.5524(6) 0.6338(3) 0.0970(19) Uani 1 1 d . U . . .
O2 O 0.9102(4) 0.6737(8) 0.6934(5) 0.151(3) Uani 1 1 d . U . . .
O3 O 0.9251(3) 0.4896(8) 0.7138(4) 0.142(3) Uani 1 1 d . U . . .
C29 C 0.9265(7) 0.5662(14) 0.6238(7) 0.144(4) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 N5 79.37(19) 3_666 3_666 ?
N1 Rh1 C2 142.3(3) 3_666 . ?
N6 Rh1 N1 84.00(19) . 3_666 ?
N6 Rh1 N5 84.15(17) . 3_666 ?
N6 Rh1 C2 92.9(2) . . ?
N6 Rh1 C6 112.7(2) . . ?
N6 Rh1 C15 108.5(2) . . ?
N6 Rh1 C17 147.4(2) . . ?
N6 Rh1 C50 152.1(2) . . ?
C2 Rh1 N5 137.8(3) . 3_666 ?
C6 Rh1 N1 163.0(2) . 3_666 ?
C6 Rh1 N5 104.8(2) . 3_666 ?
C6 Rh1 C2 38.5(3) . . ?
C6 Rh1 C15 65.4(3) . . ?
C6 Rh1 C17 64.5(3) . . ?
C6 Rh1 C50 39.4(3) . . ?
C15 Rh1 N1 107.2(2) . 3_666 ?
C15 Rh1 N5 166.1(2) . 3_666 ?
C15 Rh1 C2 38.7(3) . . ?
C15 Rh1 C17 39.3(3) . . ?
C17 Rh1 N1 99.8(2) . 3_666 ?
C17 Rh1 N5 128.5(2) . 3_666 ?
C17 Rh1 C2 64.3(2) . . ?
C50 Rh1 N1 123.9(2) . 3_666 ?
C50 Rh1 N5 100.2(3) . 3_666 ?
C50 Rh1 C2 65.2(3) . . ?
C50 Rh1 C15 65.8(3) . . ?
C50 Rh1 C17 38.2(3) . . ?
N2 Rh2 N3 79.85(19) . . ?
N2 Rh2 C38 113.7(3) . . ?
N2 Rh2 C39 112.5(3) . . ?
N2 Rh2 C42 97.0(2) . . ?
N4 Rh2 N2 87.05(18) . . ?
N4 Rh2 N3 85.40(18) . . ?
N4 Rh2 C19 92.3(3) . . ?
N4 Rh2 C33 120.6(3) . . ?
N4 Rh2 C38 157.8(2) . . ?
N4 Rh2 C39 100.6(2) . . ?
N4 Rh2 C42 138.0(2) . . ?
C19 Rh2 N2 150.0(3) . . ?
C19 Rh2 N3 130.0(3) . . ?
C19 Rh2 C38 65.8(3) . . ?
C19 Rh2 C39 38.2(3) . . ?
C19 Rh2 C42 64.2(3) . . ?
C33 Rh2 N2 152.3(3) . . ?
C33 Rh2 N3 101.1(3) . . ?
C33 Rh2 C19 39.9(4) . . ?
C33 Rh2 C38 39.0(3) . . ?
C33 Rh2 C39 65.2(3) . . ?
C33 Rh2 C42 63.0(3) . . ?
C38 Rh2 N3 105.3(3) . . ?
C38 Rh2 C39 65.1(3) . . ?
C38 Rh2 C42 36.4(3) . . ?
C39 Rh2 N3 166.3(3) . . ?
C39 Rh2 C42 39.5(3) . . ?
C42 Rh2 N3 136.5(2) . . ?
C1 N1 Rh1 110.3(4) . 3_666 ?
C1 N1 C18 101.9(5) . . ?
C18 N1 Rh1 144.1(4) . 3_666 ?
C4 N2 Rh2 109.4(4) . . ?
C4 N2 C10 103.4(5) . . ?
C10 N2 Rh2 146.6(4) . . ?
C1 N3 Rh2 108.9(4) . . ?
C1 N3 C30 103.8(5) . . ?
C30 N3 Rh2 146.7(4) . . ?
C16 N4 Rh2 120.3(4) . . ?
C16 N4 C31 117.7(6) . . ?
C31 N4 Rh2 120.6(5) . . ?
C4 N5 Rh1 105.4(4) . 3_666 ?
C4 N5 C8 104.9(5) . . ?
C8 N5 Rh1 146.7(4) . 3_666 ?
C26 N6 Rh1 120.2(4) . . ?
C40 N6 Rh1 121.3(4) . . ?
C40 N6 C26 118.2(5) . . ?
N1 C1 N3 118.8(6) . . ?
N1 C1 C4 119.7(5) . . ?
N3 C1 C4 121.0(5) . . ?
C6 C2 Rh1 69.4(3) . . ?
C6 C2 C15 108.4(6) . . ?
C6 C2 C47 125.8(8) . . ?
C15 C2 Rh1 69.8(3) . . ?
C15 C2 C47 125.8(7) . . ?
C47 C2 Rh1 125.0(5) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C34 C3 H3A 109.5 . . ?
C34 C3 H3B 109.5 . . ?
C34 C3 H3C 109.5 . . ?
N2 C4 C1 120.8(5) . . ?
N5 C4 N2 115.6(6) . . ?
N5 C4 C1 123.5(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C2 C6 Rh1 72.1(4) . . ?
C2 C6 C5 125.9(6) . . ?
C2 C6 C50 108.6(7) . . ?
C5 C6 Rh1 130.3(5) . . ?
C50 C6 Rh1 70.7(3) . . ?
C50 C6 C5 124.9(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C33 C7 H7A 109.5 . . ?
C33 C7 H7B 109.5 . . ?
C33 C7 H7C 109.5 . . ?
N5 C8 C9 132.9(6) . . ?
N5 C8 C10 107.2(6) . . ?
C9 C8 C10 119.9(7) . . ?
C8 C9 H9 120.3 . . ?
C13 C9 C8 119.4(8) . . ?
C13 C9 H9 120.3 . . ?
N2 C10 C8 108.9(6) . . ?
N2 C10 C48 131.6(6) . . ?
C48 C10 C8 119.5(7) . . ?
C35 C11 H11 119.7 . . ?
C35 C11 C45 120.7(8) . . ?
C45 C11 H11 119.7 . . ?
C24 C12 C21 120.2(6) . . ?
C34 C12 C21 121.5(7) . . ?
C34 C12 C24 118.3(6) . . ?
C9 C13 H13 119.3 . . ?
C9 C13 C51 121.4(9) . . ?
C51 C13 H13 119.3 . . ?
C20 C14 C59 120.1(6) . . ?
C56 C14 C20 119.0(6) . . ?
C56 C14 C59 120.9(7) . . ?
C2 C15 Rh1 71.5(4) . . ?
C2 C15 C17 106.3(7) . . ?
C2 C15 C25 124.7(7) . . ?
C17 C15 Rh1 70.4(4) . . ?
C17 C15 C25 128.1(8) . . ?
C25 C15 Rh1 131.3(5) . . ?
N4 C16 H16 118.2 . . ?
N4 C16 C32 123.5(7) . . ?
C32 C16 H16 118.2 . . ?
C15 C17 Rh1 70.3(4) . . ?
C15 C17 C23 124.0(8) . . ?
C23 C17 Rh1 125.8(5) . . ?
C50 C17 Rh1 70.7(4) . . ?
C50 C17 C15 109.9(7) . . ?
C50 C17 C23 126.1(7) . . ?
N1 C18 C30 108.3(5) . . ?
C37 C18 N1 131.6(6) . . ?
C37 C18 C30 120.1(7) . . ?
C33 C19 Rh2 70.0(4) . . ?
C33 C19 C49 126.0(10) . . ?
C39 C19 Rh2 71.7(4) . . ?
C39 C19 C33 107.8(7) . . ?
C39 C19 C49 126.1(10) . . ?
C49 C19 Rh2 126.9(6) . . ?
C14 C20 C58 119.5(7) . . ?
C34 C20 C14 122.2(6) . . ?
C34 C20 C58 118.3(7) . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C54 C22 C24 177.2(8) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C12 116.7(6) . . ?
C56 C24 C12 123.1(6) . . ?
C56 C24 C22 120.2(6) . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26 118.9 . . ?
N6 C26 C52 122.2(6) . . ?
C52 C26 H26 118.9 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C50 C27 H27A 109.5 . . ?
C50 C27 H27B 109.5 . . ?
C50 C27 H27C 109.5 . . ?
C40 C28 H28 119.9 . . ?
C46 C28 H28 119.9 . . ?
C46 C28 C40 120.1(6) . . ?
N3 C30 C18 107.2(6) . . ?
C35 C30 N3 132.5(6) . . ?
C35 C30 C18 120.1(6) . . ?
N4 C31 H31 118.9 . . ?
N4 C31 C41 122.2(8) . . ?
C41 C31 H31 118.9 . . ?
C16 C32 H32 120.7 . . ?
C44 C32 C16 118.5(8) . . ?
C44 C32 H32 120.7 . . ?
C7 C33 Rh2 128.4(6) . . ?
C19 C33 Rh2 70.1(5) . . ?
C19 C33 C7 124.3(10) . . ?
C38 C33 Rh2 71.0(4) . . ?
C38 C33 C7 128.1(11) . . ?
C38 C33 C19 107.4(8) . . ?
C12 C34 C3 120.6(7) . . ?
C12 C34 C20 118.5(7) . . ?
C20 C34 C3 121.0(6) . . ?
C11 C35 C30 119.2(7) . . ?
C11 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
C58 C36 C44 176.0(7) . . ?
C18 C37 H37 120.8 . . ?
C45 C37 C18 118.5(7) . . ?
C45 C37 H37 120.8 . . ?
C33 C38 Rh2 70.0(4) . . ?
C33 C38 C53 126.2(9) . . ?
C42 C38 Rh2 72.2(4) . . ?
C42 C38 C33 107.9(8) . . ?
C42 C38 C53 125.8(9) . . ?
C53 C38 Rh2 127.0(5) . . ?
C19 C39 Rh2 70.1(4) . . ?
C19 C39 C42 105.7(8) . . ?
C19 C39 C57 125.7(9) . . ?
C42 C39 Rh2 70.4(3) . . ?
C57 C39 Rh2 127.9(5) . . ?
C57 C39 C42 128.5(9) . . ?
N6 C40 C28 122.6(7) . . ?
N6 C40 H40 118.7 . . ?
C28 C40 H40 118.7 . . ?
C31 C41 H41 120.3 . . ?
C44 C41 C31 119.3(7) . . ?
C44 C41 H41 120.3 . . ?
C38 C42 Rh2 71.4(4) . . ?
C38 C42 C39 111.2(8) . . ?
C38 C42 C55 124.6(8) . . ?
C39 C42 Rh2 70.1(3) . . ?
C39 C42 C55 124.2(8) . . ?
C55 C42 Rh2 126.4(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C56 C43 H43A 109.5 . . ?
C56 C43 H43B 109.5 . . ?
C56 C43 H43C 109.5 . . ?
C32 C44 C36 121.2(8) . . ?
C32 C44 C41 118.4(6) . . ?
C41 C44 C36 120.4(7) . . ?
C11 C45 H45 119.3 . . ?
C37 C45 C11 121.3(8) . . ?
C37 C45 H45 119.3 . . ?
C28 C46 C52 117.5(6) . . ?
C28 C46 C54 121.4(6) . . ?
C52 C46 C54 121.1(6) . . ?
C2 C47 H47A 109.5 . . ?
C2 C47 H47B 109.5 . . ?
C2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C48 H48 121.0 . . ?
C51 C48 C10 118.0(7) . . ?
C51 C48 H48 121.0 . . ?
C19 C49 H49A 109.5 . . ?
C19 C49 H49B 109.5 . . ?
C19 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 C50 Rh1 69.9(3) . . ?
C6 C50 C27 126.2(9) . . ?
C17 C50 Rh1 71.1(4) . . ?
C17 C50 C6 106.7(6) . . ?
C17 C50 C27 127.1(8) . . ?
C27 C50 Rh1 125.2(5) . . ?
C13 C51 H51 119.1 . . ?
C48 C51 C13 121.8(8) . . ?
C48 C51 H51 119.1 . . ?
C26 C52 C46 119.3(6) . . ?
C26 C52 H52 120.3 . . ?
C46 C52 H52 120.3 . . ?
C38 C53 H53A 109.5 . . ?
C38 C53 H53B 109.5 . . ?
C38 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C22 C54 C46 177.2(7) . . ?
C42 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
C42 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C56 C43 120.2(7) . . ?
C24 C56 C14 118.9(7) . . ?
C24 C56 C43 121.0(6) . . ?
C39 C57 H57A 109.5 . . ?
C39 C57 H57B 109.5 . . ?
C39 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C36 C58 C20 179.2(8) . . ?
C14 C59 H59A 109.5 . . ?
C14 C59 H59B 109.5 . . ?
C14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O1 S1 O2 110.5(5) . . ?
O1 S1 C29 106.9(7) . . ?
O2 S1 C29 101.3(8) . . ?
O3 S1 O1 115.2(5) . . ?
O3 S1 O2 113.5(6) . . ?
O3 S1 C29 108.2(8) . . ?
F1 C29 S1 115.1(12) . . ?
F1 C29 F3 97.9(14) . . ?
F2 C29 S1 115.3(14) . . ?
F2 C29 F1 100.4(15) . . ?
F2 C29 F3 100.1(13) . . ?
F3 C29 S1 124.2(14) . . ?
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 N1 2.150(5) 3_666 ?
Rh1 N5 2.225(5) 3_666 ?
Rh1 N6 2.124(4) . ?
Rh1 C2 2.168(5) . ?
Rh1 C6 2.132(6) . ?
Rh1 C15 2.146(6) . ?
Rh1 C17 2.148(6) . ?
Rh1 C50 2.144(6) . ?
Rh2 N2 2.141(5) . ?
Rh2 N3 2.179(5) . ?
Rh2 N4 2.127(5) . ?
Rh2 C19 2.139(7) . ?
Rh2 C33 2.138(8) . ?
Rh2 C38 2.151(6) . ?
Rh2 C39 2.159(6) . ?
Rh2 C42 2.162(6) . ?
N1 C1 1.328(7) . ?
N1 C18 1.417(8) . ?
N2 C4 1.354(7) . ?
N2 C10 1.360(8) . ?
N3 C1 1.329(7) . ?
N3 C30 1.391(8) . ?
N4 C16 1.316(9) . ?
N4 C31 1.346(8) . ?
N5 C4 1.345(7) . ?
N5 C8 1.358(9) . ?
N6 C26 1.338(8) . ?
N6 C40 1.335(8) . ?
C1 C4 1.394(9) . ?
C2 C6 1.419(10) . ?
C2 C15 1.429(11) . ?
C2 C47 1.492(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C34 1.502(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.517(12) . ?
C6 C50 1.441(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C33 1.464(14) . ?
C8 C9 1.381(10) . ?
C8 C10 1.441(8) . ?
C9 H9 0.9300 . ?
C9 C13 1.338(12) . ?
C10 C48 1.389(10) . ?
C11 H11 0.9300 . ?
C11 C35 1.366(11) . ?
C11 C45 1.423(11) . ?
C12 C21 1.471(9) . ?
C12 C24 1.423(10) . ?
C12 C34 1.405(8) . ?
C13 H13 0.9300 . ?
C13 C51 1.391(12) . ?
C14 C20 1.412(11) . ?
C14 C56 1.399(8) . ?
C14 C59 1.505(10) . ?
C15 C17 1.443(10) . ?
C15 C25 1.494(11) . ?
C16 H16 0.9300 . ?
C16 C32 1.397(9) . ?
C17 C23 1.518(11) . ?
C17 C50 1.406(12) . ?
C18 C30 1.429(8) . ?
C18 C37 1.402(9) . ?
C19 C33 1.459(14) . ?
C19 C39 1.408(13) . ?
C19 C49 1.504(12) . ?
C20 C34 1.408(11) . ?
C20 C58 1.428(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.422(8) . ?
C22 C54 1.193(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C56 1.377(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C52 1.379(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C50 1.465(10) . ?
C28 H28 0.9300 . ?
C28 C40 1.376(8) . ?
C28 C46 1.365(10) . ?
C30 C35 1.389(10) . ?
C31 H31 0.9300 . ?
C31 C41 1.388(9) . ?
C32 H32 0.9300 . ?
C32 C44 1.375(11) . ?
C33 C38 1.432(12) . ?
C35 H35 0.9300 . ?
C36 C44 1.425(8) . ?
C36 C58 1.199(9) . ?
C37 H37 0.9300 . ?
C37 C45 1.366(11) . ?
C38 C42 1.348(11) . ?
C38 C53 1.492(11) . ?
C39 C42 1.461(10) . ?
C39 C57 1.455(13) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C44 1.382(11) . ?
C42 C55 1.514(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C56 1.480(10) . ?
C45 H45 0.9300 . ?
C46 C52 1.404(9) . ?
C46 C54 1.434(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C51 1.372(12) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
S1 O1 1.423(6) . ?
S1 O2 1.461(9) . ?
S1 O3 1.392(8) . ?
S1 C29 1.507(18) . ?
F1 C29 1.391(18) . ?
F2 C29 1.338(18) . ?
F3 C29 1.412(17) . ?
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 C1 N3 -162.6(4) 3_666 . . . ?
Rh1 N1 C1 C4 9.4(6) 3_666 . . . ?
Rh1 N1 C18 C30 152.7(5) 3_666 . . . ?
Rh1 N1 C18 C37 -25.9(12) 3_666 . . . ?
Rh1 N5 C4 N2 165.1(4) 3_666 . . . ?
Rh1 N5 C4 C1 -10.0(6) 3_666 . . . ?
Rh1 N5 C8 C9 26.4(13) 3_666 . . . ?
Rh1 N5 C8 C10 -154.2(6) 3_666 . . . ?
Rh1 N6 C26 C52 174.9(4) . . . . ?
Rh1 N6 C40 C28 -174.8(5) . . . . ?
Rh1 C2 C6 C5 -127.2(6) . . . . ?
Rh1 C2 C6 C50 61.7(4) . . . . ?
Rh1 C2 C15 C17 -62.2(4) . . . . ?
Rh1 C2 C15 C25 127.9(7) . . . . ?
Rh1 C6 C50 C17 61.9(4) . . . . ?
Rh1 C6 C50 C27 -119.5(7) . . . . ?
Rh1 C15 C17 C23 120.5(6) . . . . ?
Rh1 C15 C17 C50 -59.8(4) . . . . ?
Rh1 C17 C50 C6 -61.1(4) . . . . ?
Rh1 C17 C50 C27 120.3(7) . . . . ?
Rh2 N2 C4 N5 -172.9(4) . . . . ?
Rh2 N2 C4 C1 2.3(6) . . . . ?
Rh2 N2 C10 C8 168.9(5) . . . . ?
Rh2 N2 C10 C48 -11.9(12) . . . . ?
Rh2 N3 C1 N1 172.5(4) . . . . ?
Rh2 N3 C1 C4 0.6(6) . . . . ?
Rh2 N3 C30 C18 -168.5(5) . . . . ?
Rh2 N3 C30 C35 8.4(13) . . . . ?
Rh2 N4 C16 C32 161.9(5) . . . . ?
Rh2 N4 C31 C41 -160.7(5) . . . . ?
Rh2 C19 C33 C7 123.5(8) . . . . ?
Rh2 C19 C33 C38 -61.5(5) . . . . ?
Rh2 C19 C39 C42 61.8(4) . . . . ?
Rh2 C19 C39 C57 -123.0(7) . . . . ?
Rh2 C33 C38 C42 -62.7(5) . . . . ?
Rh2 C33 C38 C53 121.8(7) . . . . ?
Rh2 C38 C42 C39 -59.0(4) . . . . ?
Rh2 C38 C42 C55 121.8(6) . . . . ?
Rh2 C39 C42 C38 59.7(5) . . . . ?
Rh2 C39 C42 C55 -121.1(6) . . . . ?
N1 C1 C4 N2 -173.9(5) . . . . ?
N1 C1 C4 N5 0.9(8) . . . . ?
N1 C18 C30 N3 0.3(7) . . . . ?
N1 C18 C30 C35 -177.1(6) . . . . ?
N1 C18 C37 C45 178.0(7) . . . . ?
N2 C10 C48 C51 -178.2(7) . . . . ?
N3 C1 C4 N2 -2.1(8) . . . . ?
N3 C1 C4 N5 172.7(5) . . . . ?
N3 C30 C35 C11 -178.7(8) . . . . ?
N4 C16 C32 C44 -0.4(11) . . . . ?
N4 C31 C41 C44 -1.9(11) . . . . ?
N5 C8 C9 C13 177.5(8) . . . . ?
N5 C8 C10 N2 -0.3(7) . . . . ?
N5 C8 C10 C48 -179.6(6) . . . . ?
N6 C26 C52 C46 -1.3(9) . . . . ?
C1 N1 C18 C30 -0.9(6) . . . . ?
C1 N1 C18 C37 -179.4(7) . . . . ?
C1 N3 C30 C18 0.4(6) . . . . ?
C1 N3 C30 C35 177.3(8) . . . . ?
C2 C6 C50 Rh1 -62.5(4) . . . . ?
C2 C6 C50 C17 -0.6(7) . . . . ?
C2 C6 C50 C27 178.0(6) . . . . ?
C2 C15 C17 Rh1 62.9(4) . . . . ?
C2 C15 C17 C23 -176.5(6) . . . . ?
C2 C15 C17 C50 3.1(7) . . . . ?
C4 N2 C10 C8 -0.3(6) . . . . ?
C4 N2 C10 C48 178.9(7) . . . . ?
C4 N5 C8 C9 -178.6(7) . . . . ?
C4 N5 C8 C10 0.7(6) . . . . ?
C5 C6 C50 Rh1 126.3(6) . . . . ?
C5 C6 C50 C17 -171.8(6) . . . . ?
C5 C6 C50 C27 6.8(10) . . . . ?
C6 C2 C15 Rh1 58.8(4) . . . . ?
C6 C2 C15 C17 -3.5(6) . . . . ?
C6 C2 C15 C25 -173.3(6) . . . . ?
C7 C33 C38 Rh2 -124.4(8) . . . . ?
C7 C33 C38 C42 173.0(7) . . . . ?
C7 C33 C38 C53 -2.6(12) . . . . ?
C8 N5 C4 N2 -1.0(6) . . . . ?
C8 N5 C4 C1 -176.1(5) . . . . ?
C8 C9 C13 C51 2.9(16) . . . . ?
C8 C10 C48 C51 0.9(11) . . . . ?
C9 C8 C10 N2 179.1(6) . . . . ?
C9 C8 C10 C48 -0.2(10) . . . . ?
C9 C13 C51 C48 -2.2(17) . . . . ?
C10 N2 C4 N5 0.8(6) . . . . ?
C10 N2 C4 C1 176.0(5) . . . . ?
C10 C8 C9 C13 -1.8(12) . . . . ?
C10 C48 C51 C13 0.2(15) . . . . ?
C12 C24 C56 C14 1.5(9) . . . . ?
C12 C24 C56 C43 -179.8(6) . . . . ?
C14 C20 C34 C3 177.8(6) . . . . ?
C14 C20 C34 C12 -3.1(9) . . . . ?
C15 C2 C6 Rh1 -59.1(4) . . . . ?
C15 C2 C6 C5 173.7(6) . . . . ?
C15 C2 C6 C50 2.6(7) . . . . ?
C15 C17 C50 Rh1 59.6(4) . . . . ?
C15 C17 C50 C6 -1.6(7) . . . . ?
C15 C17 C50 C27 179.9(6) . . . . ?
C16 N4 C31 C41 5.8(10) . . . . ?
C16 C32 C44 C36 -173.9(6) . . . . ?
C16 C32 C44 C41 4.4(10) . . . . ?
C18 N1 C1 N3 1.2(6) . . . . ?
C18 N1 C1 C4 173.2(5) . . . . ?
C18 C30 C35 C11 -2.1(11) . . . . ?
C18 C37 C45 C11 -0.4(13) . . . . ?
C19 C33 C38 Rh2 60.9(5) . . . . ?
C19 C33 C38 C42 -1.7(8) . . . . ?
C19 C33 C38 C53 -177.3(7) . . . . ?
C19 C39 C42 Rh2 -61.6(4) . . . . ?
C19 C39 C42 C38 -1.9(7) . . . . ?
C19 C39 C42 C55 177.3(6) . . . . ?
C20 C14 C56 C24 -3.0(8) . . . . ?
C20 C14 C56 C43 178.2(6) . . . . ?
C21 C12 C24 C22 2.4(8) . . . . ?
C21 C12 C24 C56 179.9(6) . . . . ?
C21 C12 C34 C3 -0.1(10) . . . . ?
C21 C12 C34 C20 -179.1(6) . . . . ?
C22 C24 C56 C14 178.8(5) . . . . ?
C22 C24 C56 C43 -2.4(9) . . . . ?
C23 C17 C50 Rh1 -120.8(6) . . . . ?
C23 C17 C50 C6 178.1(6) . . . . ?
C23 C17 C50 C27 -0.5(11) . . . . ?
C24 C12 C34 C3 -179.5(6) . . . . ?
C24 C12 C34 C20 1.4(8) . . . . ?
C25 C15 C17 Rh1 -127.7(7) . . . . ?
C25 C15 C17 C23 -7.2(10) . . . . ?
C25 C15 C17 C50 172.5(6) . . . . ?
C26 N6 C40 C28 -1.1(9) . . . . ?
C28 C46 C52 C26 1.4(9) . . . . ?
C30 N3 C1 N1 -1.1(7) . . . . ?
C30 N3 C1 C4 -173.0(5) . . . . ?
C30 C18 C37 C45 -0.5(11) . . . . ?
C31 N4 C16 C32 -4.6(10) . . . . ?
C31 C41 C44 C32 -3.3(11) . . . . ?
C31 C41 C44 C36 175.0(6) . . . . ?
C33 C19 C39 Rh2 -61.0(5) . . . . ?
C33 C19 C39 C42 0.7(7) . . . . ?
C33 C19 C39 C57 176.0(6) . . . . ?
C33 C38 C42 Rh2 61.2(4) . . . . ?
C33 C38 C42 C39 2.3(7) . . . . ?
C33 C38 C42 C55 -176.9(6) . . . . ?
C34 C12 C24 C22 -178.1(5) . . . . ?
C34 C12 C24 C56 -0.7(9) . . . . ?
C35 C11 C45 C37 0.0(15) . . . . ?
C37 C18 C30 N3 179.1(6) . . . . ?
C37 C18 C30 C35 1.7(10) . . . . ?
C39 C19 C33 Rh2 62.1(5) . . . . ?
C39 C19 C33 C7 -174.4(7) . . . . ?
C39 C19 C33 C38 0.6(8) . . . . ?
C40 N6 C26 C52 1.1(9) . . . . ?
C40 C28 C46 C52 -1.5(10) . . . . ?
C40 C28 C46 C54 178.2(6) . . . . ?
C45 C11 C35 C30 1.2(14) . . . . ?
C46 C28 C40 N6 1.3(10) . . . . ?
C47 C2 C6 Rh1 118.9(6) . . . . ?
C47 C2 C6 C5 -8.3(10) . . . . ?
C47 C2 C6 C50 -179.4(6) . . . . ?
C47 C2 C15 Rh1 -119.2(6) . . . . ?
C47 C2 C15 C17 178.5(6) . . . . ?
C47 C2 C15 C25 8.7(10) . . . . ?
C49 C19 C33 Rh2 -121.7(8) . . . . ?
C49 C19 C33 C7 1.8(12) . . . . ?
C49 C19 C33 C38 176.7(7) . . . . ?
C49 C19 C39 Rh2 122.8(8) . . . . ?
C49 C19 C39 C42 -175.4(7) . . . . ?
C49 C19 C39 C57 -0.2(12) . . . . ?
C53 C38 C42 Rh2 -123.2(7) . . . . ?
C53 C38 C42 C39 177.9(6) . . . . ?
C53 C38 C42 C55 -1.3(11) . . . . ?
C54 C46 C52 C26 -178.2(6) . . . . ?
C56 C14 C20 C34 4.0(9) . . . . ?
C56 C14 C20 C58 -177.9(5) . . . . ?
C57 C39 C42 Rh2 123.4(7) . . . . ?
C57 C39 C42 C38 -177.0(7) . . . . ?
C57 C39 C42 C55 2.2(11) . . . . ?
C58 C20 C34 C3 -0.3(9) . . . . ?
C58 C20 C34 C12 178.7(6) . . . . ?
C59 C14 C20 C34 -178.2(6) . . . . ?
C59 C14 C20 C58 -0.1(9) . . . . ?
C59 C14 C56 C24 179.2(6) . . . . ?
C59 C14 C56 C43 0.4(9) . . . . ?
O1 S1 C29 F1 -177.0(13) . . . . ?
O1 S1 C29 F2 -60.8(14) . . . . ?
O1 S1 C29 F3 62.9(16) . . . . ?
O2 S1 C29 F1 67.3(15) . . . . ?
O2 S1 C29 F2 -176.5(12) . . . . ?
O2 S1 C29 F3 -52.9(16) . . . . ?
O3 S1 C29 F1 -52.4(16) . . . . ?
O3 S1 C29 F2 63.9(14) . . . . ?
O3 S1 C29 F3 -172.5(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.124 -0.076 2145.7 722.1 '10 CF3SO3'
