#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:58:40 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129615.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_4129615
loop_
_publ_author_name
'Zhang, Long'
'Lin, Yue-Jian'
'Li, Zhen-Hua'
'Jin, Guo-Xin'
_publ_section_title
;
 Rational Design of Polynuclear Organometallic Assemblies from a Simple
 Heteromultifunctional Ligand.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13670
_journal_page_last               13678
_journal_paper_doi               10.1021/jacs.5b08826
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C140 H156 F24 N16 O32 Rh8 S8'
_chemical_formula_weight         4110.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.627(3)
_cell_angle_beta                 99.679(4)
_cell_angle_gamma                113.369(2)
_cell_formula_units_Z            1
_cell_length_a                   13.862(2)
_cell_length_b                   17.169(3)
_cell_length_c                   20.376(5)
_cell_measurement_reflns_used    3985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.44
_cell_volume                     4260.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27790
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.044
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions (three triflate anions) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;
_refine_diff_density_max         2.732
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         16532
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.2000P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6719
_reflns_number_total             16532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b08826_si_002.cif
_cod_data_source_block           3b-C2h
_cod_original_cell_volume        4260.4(14)
_cod_database_code               4129615
_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_min   0.833
_shelx_estimated_absorpt_t_max   0.945
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.92886(8) 1.17469(6) 0.16060(5) 0.0560(3) Uani 1 1 d . . . . .
Rh2 Rh 0.63085(8) 1.00400(7) 0.25041(5) 0.0582(3) Uani 1 1 d . . . . .
Rh3 Rh 0.84822(8) 0.69690(6) 0.20491(4) 0.0548(3) Uani 1 1 d . . . . .
Rh4 Rh 0.53791(10) 0.54338(7) 0.29612(5) 0.0782(4) Uani 1 1 d . . . . .
N1 N 0.6945(8) 0.9102(6) 0.2373(5) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.7935(7) 0.7996(5) 0.2148(4) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.7632(7) 1.0640(5) 0.2144(4) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.7166(9) 0.6459(6) 0.2458(4) 0.057(2) Uani 1 1 d . . . . .
N5 N 1.0224(9) 1.2190(6) 0.2657(4) 0.058(3) Uani 1 1 d D . . . .
N6 N 1.3560(10) 1.4001(6) 0.6015(5) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.9450(8) 0.7545(6) 0.3089(4) 0.047(2) Uani 1 1 d D . . . .
N8 N 1.2671(8) 0.9442(7) 0.6505(5) 0.052(2) Uani 1 1 d . . . . .
O1 O 0.9029(6) 1.0472(5) 0.1710(3) 0.0476(17) Uani 1 1 d . . . . .
O2 O 0.7951(7) 1.1408(6) 0.2023(4) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.5788(7) 0.6689(5) 0.2843(4) 0.060(2) Uani 1 1 d . . . . .
O4 O 0.6787(8) 0.5663(5) 0.2632(4) 0.082(3) Uani 1 1 d . . . . .
O5 O 0.274(3) 0.0920(16) 0.3045(13) 0.40(3) Uani 1 1 d D . . . .
O6 O 0.0945(10) -0.0121(10) 0.2400(11) 0.182(7) Uani 1 1 d D . . . .
O7 O 0.2505(15) -0.0428(15) 0.2651(14) 0.238(11) Uani 1 1 d D . . . .
S1 S 0.2071(5) 0.0150(5) 0.2488(5) 0.161(3) Uani 1 1 d D U . . .
F1 F 0.3424(12) 0.0911(14) 0.1736(9) 0.224(7) Uani 1 1 d D U . . .
F2 F 0.170(3) -0.002(2) 0.1268(17) 0.414(19) Uiso 1 1 d D . . . .
F3 F 0.2235(16) 0.1339(13) 0.1953(14) 0.275(10) Uani 1 1 d D U . . .
C1 C 0.7815(8) 0.9339(7) 0.2114(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.8310(8) 0.8756(6) 0.2007(4) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.8933 0.8932 0.1828 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7039(9) 0.7758(6) 0.2410(5) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.6559(10) 0.8303(8) 0.2527(5) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.5949 0.8127 0.2719 0.067 Uiso 1 1 calc R U . . .
C5 C 0.8208(10) 1.0186(7) 0.1960(6) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.6598(11) 0.6904(7) 0.2579(6) 0.058(3) Uani 1 1 d . . . . .
C7 C 1.0871(11) 1.1864(9) 0.2892(6) 0.075(4) Uani 1 1 d D . . . .
H7 H 1.0908 1.1396 0.2600 0.090 Uiso 1 1 calc R U . . .
C8 C 1.1510(12) 1.2185(8) 0.3561(6) 0.074(4) Uani 1 1 d . . . . .
H8 H 1.1937 1.1907 0.3730 0.089 Uiso 1 1 calc R U . . .
C9 C 1.1532(10) 1.2902(7) 0.3982(5) 0.054(3) Uani 1 1 d . . . . .
C10 C 1.0835(10) 1.3233(8) 0.3714(7) 0.070(4) Uani 1 1 d . . . . .
H10 H 1.0816 1.3727 0.3982 0.084 Uiso 1 1 calc R U . . .
C11 C 1.0186(13) 1.2863(9) 0.3080(8) 0.086(4) Uani 1 1 d . . . . .
H11 H 0.9681 1.3080 0.2919 0.104 Uiso 1 1 calc R U . . .
C12 C 1.2858(14) 1.4306(9) 0.5767(6) 0.083(5) Uani 1 1 d . . . . .
H12 H 1.2834 1.4793 0.6041 0.100 Uiso 1 1 calc R U . . .
C13 C 1.2185(14) 1.3931(10) 0.5133(7) 0.089(5) Uani 1 1 d . . . . .
H13 H 1.1646 1.4121 0.4983 0.106 Uiso 1 1 calc R U . . .
C14 C 1.2269(10) 1.3288(7) 0.4710(7) 0.063(3) Uani 1 1 d . . . . .
C15 C 1.2923(12) 1.2938(9) 0.4998(6) 0.071(4) Uani 1 1 d . . . . .
H15 H 1.2880 1.2398 0.4765 0.086 Uiso 1 1 calc R U . . .
C16 C 1.3611(13) 1.3360(9) 0.5602(7) 0.082(4) Uani 1 1 d . . . . .
H16 H 1.4173 1.3192 0.5746 0.099 Uiso 1 1 calc R U . . .
C17 C 1.0272(10) 0.8314(9) 0.3251(7) 0.072(4) Uani 1 1 d D . . . .
H17 H 1.0379 0.8623 0.2900 0.087 Uiso 1 1 calc R U . . .
C18 C 1.0989(13) 0.8717(11) 0.3872(6) 0.092(5) Uani 1 1 d . . . . .
H18 H 1.1596 0.9265 0.3947 0.111 Uiso 1 1 calc R U . . .
C19 C 1.0777(10) 0.8258(8) 0.4421(6) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.9982(14) 0.7467(9) 0.4190(7) 0.093(5) Uani 1 1 d . . . . .
H20 H 0.9888 0.7114 0.4513 0.112 Uiso 1 1 calc R U . . .
C21 C 0.9289(15) 0.7082(10) 0.3577(8) 0.093(5) Uani 1 1 d . . . . .
H21 H 0.8713 0.6513 0.3485 0.112 Uiso 1 1 calc R U . . .
C22 C 1.1916(12) 0.8635(11) 0.6313(7) 0.079(4) Uani 1 1 d . . . . .
H22 H 1.1805 0.8303 0.6650 0.094 Uiso 1 1 calc R U . . .
C23 C 1.1259(13) 0.8225(9) 0.5640(7) 0.083(4) Uani 1 1 d . . . . .
H23 H 1.0698 0.7649 0.5539 0.099 Uiso 1 1 calc R U . . .
C24 C 1.1442(10) 0.8673(8) 0.5129(5) 0.054(3) Uani 1 1 d . . . . .
C25 C 1.2226(11) 0.9489(9) 0.5345(6) 0.070(4) Uani 1 1 d . . . . .
H25 H 1.2377 0.9831 0.5017 0.084 Uiso 1 1 calc R U . . .
C26 C 1.2834(11) 0.9865(9) 0.6017(8) 0.074(4) Uani 1 1 d . . . . .
H26 H 1.3385 1.0448 0.6130 0.088 Uiso 1 1 calc R U . . .
C27 C 0.9712(14) 1.1636(9) 0.0652(6) 0.078(4) Uani 1 1 d . . . . .
C28 C 0.8681(15) 1.1649(9) 0.0547(7) 0.083(4) Uani 1 1 d . . . . .
C29 C 0.8760(19) 1.2420(13) 0.0928(10) 0.125(7) Uani 1 1 d D . . . .
C30 C 0.9924(15) 1.2956(9) 0.1300(9) 0.092(5) Uani 1 1 d . . . . .
C31 C 1.0498(11) 1.2449(9) 0.1108(7) 0.079(4) Uani 1 1 d D . . . .
C32 C 0.9922(15) 1.0905(10) 0.0374(8) 0.099(5) Uani 1 1 d . . . . .
H32A H 0.9264 1.0358 0.0286 0.148 Uiso 1 1 calc R U . . .
H32B H 1.0510 1.0886 0.0704 0.148 Uiso 1 1 calc R U . . .
H32C H 1.0135 1.0977 -0.0056 0.148 Uiso 1 1 calc R U . . .
C33 C 0.7651(14) 1.1041(13) 0.0122(9) 0.122(7) Uani 1 1 d . . . . .
H33A H 0.7486 1.1250 -0.0285 0.183 Uiso 1 1 calc R U . . .
H33B H 0.7095 1.0981 0.0376 0.183 Uiso 1 1 calc R U . . .
H33C H 0.7659 1.0473 -0.0019 0.183 Uiso 1 1 calc R U . . .
C34 C 0.793(2) 1.2775(17) 0.1022(15) 0.197(12) Uani 1 1 d D U . . .
H34A H 0.7821 1.3057 0.0650 0.295 Uiso 1 1 calc R U . . .
H34B H 0.8200 1.3204 0.1463 0.295 Uiso 1 1 calc R U . . .
H34C H 0.7242 1.2294 0.1013 0.295 Uiso 1 1 calc R U . . .
C35 C 1.044(2) 1.3844(10) 0.1826(11) 0.159(9) Uani 1 1 d . U . . .
H35A H 1.1031 1.3864 0.2180 0.238 Uiso 1 1 calc R U . . .
H35B H 0.9891 1.3919 0.2040 0.238 Uiso 1 1 calc R U . . .
H35C H 1.0733 1.4315 0.1594 0.238 Uiso 1 1 calc R U . . .
C36 C 1.1681(12) 1.2715(16) 0.1307(9) 0.147(9) Uani 1 1 d D U . . .
H36A H 1.2045 1.3145 0.1058 0.220 Uiso 1 1 calc R U . . .
H36B H 1.1822 1.2201 0.1192 0.220 Uiso 1 1 calc R U . . .
H36C H 1.1958 1.2973 0.1801 0.220 Uiso 1 1 calc R U . . .
C37 C 0.4644(13) 0.9437(15) 0.2561(11) 0.102(5) Uani 1 1 d . U . . .
C38 C 0.5070(17) 1.0364(19) 0.2826(10) 0.122(8) Uani 1 1 d . . . . .
C39 C 0.5381(14) 1.0778(12) 0.2334(10) 0.096(5) Uani 1 1 d . . . . .
C40 C 0.5119(10) 1.0125(10) 0.1750(8) 0.077(4) Uani 1 1 d . . . . .
C41 C 0.4619(9) 0.9286(10) 0.1864(8) 0.076(4) Uani 1 1 d . . . . .
C42 C 0.4148(19) 0.8776(19) 0.2944(15) 0.187(13) Uani 1 1 d . . . . .
H42A H 0.4069 0.8205 0.2708 0.280 Uiso 1 1 calc R U . . .
H42B H 0.3431 0.8739 0.2970 0.280 Uiso 1 1 calc R U . . .
H42C H 0.4614 0.8947 0.3409 0.280 Uiso 1 1 calc R U . . .
C43 C 0.522(2) 1.0814(18) 0.3603(12) 0.187(12) Uani 1 1 d . . . . .
H43A H 0.5973 1.1262 0.3790 0.280 Uiso 1 1 calc R U . . .
H43B H 0.5071 1.0371 0.3872 0.280 Uiso 1 1 calc R U . . .
H43C H 0.4724 1.1085 0.3624 0.280 Uiso 1 1 calc R U . . .
C44 C 0.5945(17) 1.1776(13) 0.2447(14) 0.181(11) Uani 1 1 d . U . . .
H44A H 0.6081 1.2051 0.2931 0.271 Uiso 1 1 calc R U . . .
H44B H 0.5477 1.1967 0.2164 0.271 Uiso 1 1 calc R U . . .
H44C H 0.6636 1.1946 0.2316 0.271 Uiso 1 1 calc R U . . .
C45 C 0.5260(14) 1.0326(15) 0.1095(10) 0.134(8) Uani 1 1 d . . . . .
H45A H 0.5694 1.0055 0.0915 0.201 Uiso 1 1 calc R U . . .
H45B H 0.5633 1.0961 0.1158 0.201 Uiso 1 1 calc R U . . .
H45C H 0.4548 1.0098 0.0771 0.201 Uiso 1 1 calc R U . . .
C46 C 0.4305(17) 0.8430(12) 0.1348(12) 0.157(9) Uani 1 1 d . . . . .
H46A H 0.4228 0.8525 0.0884 0.235 Uiso 1 1 calc R U . . .
H46B H 0.3614 0.7989 0.1384 0.235 Uiso 1 1 calc R U . . .
H46C H 0.4870 0.8227 0.1447 0.235 Uiso 1 1 calc R U . . .
C47 C 0.8503(11) 0.6815(7) 0.0962(4) 0.048(6) Uani 0.537(16) 1 d G U P A 1
C48 C 0.9508(9) 0.7052(6) 0.1363(5) 0.084(8) Uani 0.537(16) 1 d G U P A 1
C49 C 0.9456(8) 0.6415(7) 0.1696(5) 0.088(8) Uani 0.537(16) 1 d G U P A 1
C50 C 0.8420(9) 0.5783(6) 0.1501(4) 0.091(10) Uani 0.537(16) 1 d G U P A 1
C51 C 0.7831(9) 0.6030(7) 0.1047(4) 0.078(5) Uani 0.537(16) 1 d G U P A 1
C52 C 0.8203(17) 0.7309(11) 0.0523(6) 0.102(10) Uani 0.537(16) 1 d G U P A 1
H52A H 0.8783 0.7572 0.0297 0.153 Uiso 0.537(16) 1 calc R U P A 1
H52B H 0.8091 0.7771 0.0797 0.153 Uiso 0.537(16) 1 calc R U P A 1
H52C H 0.7530 0.6920 0.0175 0.153 Uiso 0.537(16) 1 calc R U P A 1
C53 C 1.0462(14) 0.7843(8) 0.1425(9) 0.161(17) Uani 0.537(16) 1 d G U P A 1
H53A H 1.0819 0.7752 0.1064 0.241 Uiso 0.537(16) 1 calc R U P A 1
H53B H 1.0964 0.7997 0.1875 0.241 Uiso 0.537(16) 1 calc R U P A 1
H53C H 1.0253 0.8318 0.1379 0.241 Uiso 0.537(16) 1 calc R U P A 1
C54 C 1.0347(12) 0.6409(11) 0.2174(7) 0.179(17) Uani 0.537(16) 1 d G U P A 1
H54A H 1.0656 0.6933 0.2551 0.268 Uiso 0.537(16) 1 calc R U P A 1
H54B H 1.0906 0.6404 0.1938 0.268 Uiso 0.537(16) 1 calc R U P A 1
H54C H 1.0083 0.5887 0.2356 0.268 Uiso 0.537(16) 1 calc R U P A 1
C55 C 0.8016(14) 0.4988(9) 0.1734(7) 0.129(12) Uani 0.537(16) 1 d G U P A 1
H55A H 0.8051 0.4519 0.1415 0.193 Uiso 0.537(16) 1 calc R U P A 1
H55B H 0.7261 0.4827 0.1754 0.193 Uiso 0.537(16) 1 calc R U P A 1
H55C H 0.8460 0.5080 0.2192 0.193 Uiso 0.537(16) 1 calc R U P A 1
C56 C 0.6691(11) 0.5545(10) 0.0713(7) 0.164(18) Uani 0.537(16) 1 d G U P A 1
H56A H 0.6599 0.5172 0.0272 0.246 Uiso 0.537(16) 1 calc R U P A 1
H56B H 0.6373 0.5952 0.0638 0.246 Uiso 0.537(16) 1 calc R U P A 1
H56C H 0.6325 0.5180 0.1004 0.246 Uiso 0.537(16) 1 calc R U P A 1
C47' C 0.9207(10) 0.7044(6) 0.1172(5) 0.067(8) Uani 0.463(16) 1 d G U P A 2
C48' C 0.9926(9) 0.6877(7) 0.1702(6) 0.064(8) Uani 0.463(16) 1 d G U P A 2
C49' C 0.9278(10) 0.6032(8) 0.1850(5) 0.078(10) Uani 0.463(16) 1 d G U P A 2
C50' C 0.8159(9) 0.5676(6) 0.1413(5) 0.072(9) Uani 0.463(16) 1 d G U P A 2
C51' C 0.8115(9) 0.6301(7) 0.0994(4) 0.078(5) Uani 0.463(16) 1 d G U P A 2
C52' C 0.9545(17) 0.7865(9) 0.0855(8) 0.114(14) Uani 0.463(16) 1 d G U P A 2
H52D H 0.9849 0.7763 0.0468 0.171 Uiso 0.463(16) 1 calc R U P A 2
H52E H 1.0091 0.8380 0.1205 0.171 Uiso 0.463(16) 1 calc R U P A 2
H52F H 0.8905 0.7964 0.0696 0.171 Uiso 0.463(16) 1 calc R U P A 2
C53' C 1.1162(12) 0.7491(11) 0.2046(10) 0.130(16) Uani 0.463(16) 1 d G U P A 2
H53D H 1.1310 0.7526 0.2539 0.195 Uiso 0.463(16) 1 calc R U P A 2
H53E H 1.1336 0.8076 0.1969 0.195 Uiso 0.463(16) 1 calc R U P A 2
H53F H 1.1609 0.7252 0.1842 0.195 Uiso 0.463(16) 1 calc R U P A 2
C54' C 0.9705(16) 0.5589(13) 0.2380(8) 0.111(13) Uani 0.463(16) 1 d G U P A 2
H54D H 1.0437 0.5668 0.2357 0.167 Uiso 0.463(16) 1 calc R U P A 2
H54E H 0.9218 0.4963 0.2269 0.167 Uiso 0.463(16) 1 calc R U P A 2
H54F H 0.9724 0.5860 0.2844 0.167 Uiso 0.463(16) 1 calc R U P A 2
C55' C 0.7186(14) 0.4788(9) 0.1397(8) 0.123(15) Uani 0.463(16) 1 d G U P A 2
H55D H 0.6610 0.4907 0.1543 0.185 Uiso 0.463(16) 1 calc R U P A 2
H55E H 0.7441 0.4487 0.1707 0.185 Uiso 0.463(16) 1 calc R U P A 2
H55F H 0.6902 0.4418 0.0929 0.185 Uiso 0.463(16) 1 calc R U P A 2
C56' C 0.7088(13) 0.6195(11) 0.0454(6) 0.137(15) Uani 0.463(16) 1 d G U P A 2
H56D H 0.6429 0.5851 0.0588 0.205 Uiso 0.463(16) 1 calc R U P A 2
H56E H 0.7071 0.5895 0.0001 0.205 Uiso 0.463(16) 1 calc R U P A 2
H56F H 0.7123 0.6773 0.0438 0.205 Uiso 0.463(16) 1 calc R U P A 2
C57 C 0.3883(13) 0.4785(9) 0.3233(9) 0.081(4) Uani 1 1 d . . . . .
C58 C 0.3654(14) 0.5038(14) 0.2595(11) 0.118(7) Uani 1 1 d . . . . .
C59 C 0.3974(18) 0.4651(12) 0.2063(10) 0.116(7) Uani 1 1 d . . . . .
C60 C 0.4463(14) 0.4139(13) 0.2353(10) 0.110(6) Uani 1 1 d . . . . .
C61 C 0.4344(13) 0.4224(12) 0.3073(10) 0.106(6) Uani 1 1 d . . . . .
C62 C 0.3560(17) 0.5029(12) 0.3820(11) 0.129(7) Uani 1 1 d . . . . .
H62A H 0.2951 0.4522 0.3875 0.194 Uiso 1 1 calc R U . . .
H62B H 0.3334 0.5495 0.3769 0.194 Uiso 1 1 calc R U . . .
H62C H 0.4170 0.5240 0.4226 0.194 Uiso 1 1 calc R U . . .
C63 C 0.3201(19) 0.5689(13) 0.2542(12) 0.144(8) Uani 1 1 d . . . . .
H63A H 0.2585 0.5547 0.2751 0.216 Uiso 1 1 calc R U . . .
H63B H 0.2959 0.5674 0.2057 0.216 Uiso 1 1 calc R U . . .
H63C H 0.3764 0.6275 0.2781 0.216 Uiso 1 1 calc R U . . .
C64 C 0.3952(16) 0.4872(14) 0.1434(11) 0.154(9) Uani 1 1 d . U . . .
H64A H 0.4166 0.4501 0.1134 0.231 Uiso 1 1 calc R U . . .
H64B H 0.4459 0.5486 0.1503 0.231 Uiso 1 1 calc R U . . .
H64C H 0.3216 0.4784 0.1222 0.231 Uiso 1 1 calc R U . . .
C65 C 0.5001(17) 0.3608(10) 0.2022(10) 0.132(7) Uani 1 1 d . U . . .
H65A H 0.4495 0.3195 0.1598 0.198 Uiso 1 1 calc R U . . .
H65B H 0.5191 0.3286 0.2340 0.198 Uiso 1 1 calc R U . . .
H65C H 0.5660 0.4006 0.1917 0.198 Uiso 1 1 calc R U . . .
C66 C 0.4637(18) 0.3673(14) 0.3518(11) 0.149(9) Uani 1 1 d . . . . .
H66A H 0.4880 0.3990 0.4001 0.224 Uiso 1 1 calc R U . . .
H66B H 0.5222 0.3554 0.3385 0.224 Uiso 1 1 calc R U . . .
H66C H 0.3999 0.3119 0.3455 0.224 Uiso 1 1 calc R U . . .
C67 C 0.2401(16) 0.0642(16) 0.1805(11) 0.156(8) Uani 1 1 d 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 0.0033 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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
O2 Rh1 O1 79.0(3) . .
O2 Rh1 C27 141.7(5) . .
O1 Rh1 C27 96.3(4) . .
O2 Rh1 C28 105.8(6) . .
O1 Rh1 C28 107.2(4) . .
C27 Rh1 C28 38.9(6) . .
O2 Rh1 C29 95.2(6) . .
O1 Rh1 C29 141.9(6) . .
C27 Rh1 C29 65.3(7) . .
C28 Rh1 C29 37.8(6) . .
O2 Rh1 C30 120.8(5) . .
O1 Rh1 C30 159.8(5) . .
C27 Rh1 C30 66.0(6) . .
C28 Rh1 C30 65.6(6) . .
C29 Rh1 C30 40.7(7) . .
O2 Rh1 C31 159.8(5) . .
O1 Rh1 C31 120.5(5) . .
C27 Rh1 C31 39.2(5) . .
C28 Rh1 C31 65.3(6) . .
C29 Rh1 C31 66.5(7) . .
C30 Rh1 C31 39.4(6) . .
O2 Rh1 N5 84.8(4) . .
O1 Rh1 N5 86.0(3) . .
C27 Rh1 N5 133.1(6) . .
C28 Rh1 N5 164.2(5) . .
C29 Rh1 N5 131.4(6) . .
C30 Rh1 N5 99.0(5) . .
C31 Rh1 N5 100.7(4) . .
N3 Rh2 N8 88.1(4) . 2_776
N3 Rh2 C40 98.7(5) . .
N8 Rh2 C40 146.9(4) 2_776 .
N3 Rh2 N1 76.3(4) . .
N8 Rh2 N1 88.0(3) 2_776 .
C40 Rh2 N1 125.1(4) . .
N3 Rh2 C37 160.8(5) . .
N8 Rh2 C37 109.5(6) 2_776 .
C40 Rh2 C37 62.3(7) . .
N1 Rh2 C37 111.0(7) . .
N3 Rh2 C39 103.9(6) . .
N8 Rh2 C39 109.0(6) 2_776 .
C40 Rh2 C39 37.9(6) . .
N1 Rh2 C39 163.0(6) . .
C37 Rh2 C39 63.7(7) . .
N3 Rh2 C38 136.7(9) . .
N8 Rh2 C38 91.8(5) 2_776 .
C40 Rh2 C38 61.2(7) . .
N1 Rh2 C38 147.0(9) . .
C37 Rh2 C38 38.8(8) . .
C39 Rh2 C38 36.2(7) . .
N3 Rh2 C41 125.2(5) . .
N8 Rh2 C41 146.6(5) 2_776 .
C40 Rh2 C41 37.7(5) . .
N1 Rh2 C41 101.7(5) . .
C37 Rh2 C41 37.2(6) . .
C39 Rh2 C41 64.0(6) . .
C38 Rh2 C41 62.8(6) . .
N4 Rh3 C49 131.0(4) . .
N4 Rh3 C50 99.4(4) . .
C49 Rh3 C50 37.42(15) . .
N4 Rh3 C48 159.1(4) . .
C49 Rh3 C48 37.39(17) . .
C50 Rh3 C48 61.9(2) . .
N4 Rh3 C51' 111.0(4) . .
N4 Rh3 N7 86.8(3) . .
C49 Rh3 N7 97.5(4) . .
C50 Rh3 N7 119.9(4) . .
C48 Rh3 N7 110.0(4) . .
C51' Rh3 N7 155.5(4) . .
N4 Rh3 N2 77.2(4) . .
C49 Rh3 N2 151.3(4) . .
C50 Rh3 N2 151.7(3) . .
C48 Rh3 N2 114.4(4) . .
C51' Rh3 N2 111.5(3) . .
N7 Rh3 N2 88.2(3) . .
N4 Rh3 C47' 150.6(4) . .
C51' Rh3 C47' 39.92(17) . .
N7 Rh3 C47' 122.1(4) . .
N2 Rh3 C47' 106.5(3) . .
N4 Rh3 C51 98.8(4) . .
C49 Rh3 C51 61.5(2) . .
C50 Rh3 C51 36.49(16) . .
C48 Rh3 C51 60.9(2) . .
N7 Rh3 C51 156.2(3) . .
N2 Rh3 C51 115.6(3) . .
N4 Rh3 C47 128.0(4) . .
C49 Rh3 C47 61.5(2) . .
C50 Rh3 C47 60.9(2) . .
C48 Rh3 C47 36.45(16) . .
N7 Rh3 C47 145.2(4) . .
N2 Rh3 C47 98.7(3) . .
C51 Rh3 C47 35.98(16) . .
N4 Rh3 C50' 93.8(4) . .
C51' Rh3 C50' 39.50(16) . .
N7 Rh3 C50' 126.3(4) . .
N2 Rh3 C50' 144.2(4) . .
C47' Rh3 C50' 65.7(2) . .
N4 Rh3 C48' 150.3(4) . .
C51' Rh3 C48' 65.3(3) . .
N7 Rh3 C48' 90.8(4) . .
N2 Rh3 C48' 132.4(4) . .
C47' Rh3 C48' 38.59(17) . .
C50' Rh3 C48' 64.1(2) . .
O3 Rh4 C61 154.9(7) . .
O3 Rh4 O4 80.1(3) . .
C61 Rh4 O4 123.7(7) . .
O3 Rh4 C60 137.8(7) . .
C61 Rh4 C60 41.7(7) . .
O4 Rh4 C60 96.4(6) . .
O3 Rh4 C57 117.6(5) . .
C61 Rh4 C57 38.2(6) . .
O4 Rh4 C57 161.8(5) . .
C60 Rh4 C57 68.0(6) . .
O3 Rh4 N6 87.8(4) . 2_776
C61 Rh4 N6 100.5(6) . 2_776
O4 Rh4 N6 85.8(4) . 2_776
C60 Rh4 N6 134.1(7) . 2_776
C57 Rh4 N6 98.3(5) . 2_776
O3 Rh4 C58 93.2(7) . .
C61 Rh4 C58 63.4(8) . .
O4 Rh4 C58 142.7(6) . .
C60 Rh4 C58 64.4(8) . .
C57 Rh4 C58 39.5(7) . .
N6 Rh4 C58 130.9(7) 2_776 .
O3 Rh4 C59 102.0(6) . .
C61 Rh4 C59 65.6(8) . .
O4 Rh4 C59 107.7(7) . .
C60 Rh4 C59 38.7(7) . .
C57 Rh4 C59 66.4(8) . .
N6 Rh4 C59 164.3(7) 2_776 .
C58 Rh4 C59 37.5(7) . .
C1 N1 C4 118.3(9) . .
C1 N1 Rh2 114.9(7) . .
C4 N1 Rh2 126.8(8) . .
C2 N2 C3 118.0(9) . .
C2 N2 Rh3 131.2(7) . .
C3 N2 Rh3 110.7(7) . .
O2 N3 C5 115.3(10) . .
O2 N3 Rh2 125.4(7) . .
C5 N3 Rh2 119.1(7) . .
C6 N4 O4 113.6(10) . .
C6 N4 Rh3 120.3(8) . .
O4 N4 Rh3 126.1(8) . .
C7 N5 C11 118.6(11) . .
C7 N5 Rh1 121.9(8) . .
C11 N5 Rh1 119.4(9) . .
C16 N6 C12 117.2(12) . .
C16 N6 Rh4 120.8(11) . 2_776
C12 N6 Rh4 122.0(8) . 2_776
C17 N7 C21 118.1(11) . .
C17 N7 Rh3 120.9(8) . .
C21 N7 Rh3 120.7(9) . .
C22 N8 C26 115.9(11) . .
C22 N8 Rh2 121.6(9) . 2_776
C26 N8 Rh2 121.9(9) . 2_776
C5 O1 Rh1 106.9(6) . .
N3 O2 Rh1 113.1(7) . .
C6 O3 Rh4 107.8(7) . .
N4 O4 Rh4 110.2(7) . .
O7 S1 O6 118.3(11) . .
O7 S1 O5 101.1(19) . .
O6 S1 O5 114(2) . .
O7 S1 C67 118.6(13) . .
O6 S1 C67 105.8(11) . .
O5 S1 C67 97.4(17) . .
N1 C1 C2 119.5(9) . .
N1 C1 C5 117.1(10) . .
C2 C1 C5 123.4(9) . .
N2 C2 C1 122.0(9) . .
C4 C3 N2 121.4(10) . .
C4 C3 C6 119.3(11) . .
N2 C3 C6 119.3(10) . .
C3 C4 N1 120.8(11) . .
O1 C5 N3 125.7(10) . .
O1 C5 C1 122.0(9) . .
N3 C5 C1 112.3(11) . .
O3 C6 N4 127.7(11) . .
O3 C6 C3 119.8(11) . .
N4 C6 C3 112.4(11) . .
N5 C7 C8 121.4(11) . .
C9 C8 C7 120.8(13) . .
C8 C9 C10 116.1(11) . .
C8 C9 C14 121.4(12) . .
C10 C9 C14 122.4(11) . .
C11 C10 C9 120.5(12) . .
C10 C11 N5 122.4(15) . .
N6 C12 C13 121.1(12) . .
C12 C13 C14 120.6(15) . .
C13 C14 C15 116.5(13) . .
C13 C14 C9 119.7(13) . .
C15 C14 C9 123.3(11) . .
C16 C15 C14 119.2(12) . .
N6 C16 C15 123.5(14) . .
N7 C17 C18 126.5(13) . .
C17 C18 C19 116.2(13) . .
C20 C19 C18 112.0(11) . .
C20 C19 C24 127.2(12) . .
C18 C19 C24 120.8(12) . .
C19 C20 C21 130.2(14) . .
C20 C21 N7 116.4(14) . .
N8 C22 C23 124.4(14) . .
C24 C23 C22 119.2(14) . .
C25 C24 C23 114.4(11) . .
C25 C24 C19 125.2(11) . .
C23 C24 C19 120.4(12) . .
C24 C25 C26 124.0(13) . .
N8 C26 C25 122.0(13) . .
C28 C27 C31 108.3(13) . .
C28 C27 C32 125.6(14) . .
C31 C27 C32 126.0(16) . .
C28 C27 Rh1 71.0(8) . .
C31 C27 Rh1 71.3(8) . .
C32 C27 Rh1 121.1(10) . .
C29 C28 C33 117.9(19) . .
C29 C28 C27 110.5(15) . .
C33 C28 C27 131.6(15) . .
C29 C28 Rh1 71.4(9) . .
C33 C28 Rh1 126.5(12) . .
C27 C28 Rh1 70.2(8) . .
C28 C29 C30 107.3(15) . .
C28 C29 C34 133(2) . .
C30 C29 C34 119.5(19) . .
C28 C29 Rh1 70.8(9) . .
C30 C29 Rh1 69.6(9) . .
C34 C29 Rh1 124.2(14) . .
C31 C30 C29 106.4(12) . .
C31 C30 C35 124.9(18) . .
C29 C30 C35 128.6(18) . .
C31 C30 Rh1 70.6(8) . .
C29 C30 Rh1 69.6(9) . .
C35 C30 Rh1 121.6(13) . .
C27 C31 C30 107.5(12) . .
C27 C31 C36 124.9(16) . .
C30 C31 C36 127.5(15) . .
C27 C31 Rh1 69.4(8) . .
C30 C31 Rh1 70.0(9) . .
C36 C31 Rh1 128.1(11) . .
C41 C37 C38 107.8(16) . .
C41 C37 C42 127(2) . .
C38 C37 C42 124(2) . .
C41 C37 Rh2 73.9(8) . .
C38 C37 Rh2 71.2(10) . .
C42 C37 Rh2 128.6(14) . .
C39 C38 C37 109.6(16) . .
C39 C38 C43 126(2) . .
C37 C38 C43 124(2) . .
C39 C38 Rh2 71.3(10) . .
C37 C38 Rh2 69.9(9) . .
C43 C38 Rh2 121.4(13) . .
C38 C39 C40 106.1(17) . .
C38 C39 C44 124(2) . .
C40 C39 C44 130(2) . .
C38 C39 Rh2 72.5(10) . .
C40 C39 Rh2 69.7(8) . .
C44 C39 Rh2 121.1(12) . .
C39 C40 C41 111.9(16) . .
C39 C40 C45 121.8(17) . .
C41 C40 C45 126.0(15) . .
C39 C40 Rh2 72.3(9) . .
C41 C40 Rh2 74.9(8) . .
C45 C40 Rh2 125.3(11) . .
C37 C41 C40 104.4(15) . .
C37 C41 C46 129.6(19) . .
C40 C41 C46 125.3(17) . .
C37 C41 Rh2 68.9(8) . .
C40 C41 Rh2 67.5(7) . .
C46 C41 Rh2 120.2(11) . .
C48 C47 C51 108.0 . .
C48 C47 C52 126.0 . .
C51 C47 C52 126.0 . .
C48 C47 Rh3 69.3(3) . .
C51 C47 Rh3 71.9(3) . .
C52 C47 Rh3 124.4(3) . .
C49 C48 C47 108.0 . .
C49 C48 C53 126.0 . .
C47 C48 C53 126.0 . .
C49 C48 Rh3 69.7(3) . .
C47 C48 Rh3 74.3(3) . .
C53 C48 Rh3 121.8(3) . .
C48 C49 C50 108.0 . .
C48 C49 C54 126.0 . .
C50 C49 C54 126.0 . .
C48 C49 Rh3 72.9(3) . .
C50 C49 Rh3 72.8(3) . .
C54 C49 Rh3 120.1(3) . .
C51 C50 C49 108.0 . .
C51 C50 C55 126.0 . .
C49 C50 C55 126.0 . .
C51 C50 Rh3 74.3(3) . .
C49 C50 Rh3 69.8(3) . .
C55 C50 Rh3 121.6(3) . .
C50 C51 C47 108.0 . .
C50 C51 C56 126.0 . .
C47 C51 C56 126.0 . .
C50 C51 Rh3 69.2(3) . .
C47 C51 Rh3 72.1(3) . .
C56 C51 Rh3 124.3(3) . .
C48' C47' C51' 108.0 . .
C48' C47' C52' 126.0 . .
C51' C47' C52' 126.0 . .
C48' C47' Rh3 74.3(3) . .
C51' C47' Rh3 68.7(3) . .
C52' C47' Rh3 122.7(3) . .
C47' C48' C49' 108.0 . .
C47' C48' C53' 126.0 . .
C49' C48' C53' 126.0 . .
C47' C48' Rh3 67.1(3) . .
C49' C48' Rh3 72.1(3) . .
C53' C48' Rh3 126.4(3) . .
C48' C49' C50' 108.0 . .
C48' C49' C54' 126.0 . .
C50' C49' C54' 126.0 . .
C48' C49' Rh3 70.3(3) . .
C50' C49' Rh3 68.0(3) . .
C54' C49' Rh3 127.3(3) . .
C51' C50' C49' 108.0 . .
C51' C50' C55' 126.0 . .
C49' C50' C55' 126.0 . .
C51' C50' Rh3 67.4(3) . .
C49' C50' Rh3 74.0(3) . .
C55' C50' Rh3 124.1(3) . .
C50' C51' C47' 108.0 . .
C50' C51' C56' 126.0 . .
C47' C51' C56' 126.0 . .
C50' C51' Rh3 73.1(3) . .
C47' C51' Rh3 71.4(3) . .
C56' C51' Rh3 121.3(3) . .
C61 C57 C62 132.6(19) . .
C61 C57 C58 103.7(16) . .
C62 C57 C58 123.4(19) . .
C61 C57 Rh4 68.4(8) . .
C62 C57 Rh4 128.9(12) . .
C58 C57 Rh4 71.2(9) . .
C59 C58 C57 113(2) . .
C59 C58 C63 125(2) . .
C57 C58 C63 122(2) . .
C59 C58 Rh4 73.3(12) . .
C57 C58 Rh4 69.3(10) . .
C63 C58 Rh4 121.8(13) . .
C64 C59 C58 123(2) . .
C64 C59 C60 130(2) . .
C58 C59 C60 106.3(19) . .
C64 C59 Rh4 121.0(14) . .
C58 C59 Rh4 69.1(10) . .
C60 C59 Rh4 66.8(10) . .
C59 C60 C61 105.1(18) . .
C59 C60 C65 129(2) . .
C61 C60 C65 126(2) . .
C59 C60 Rh4 74.5(11) . .
C61 C60 Rh4 67.6(8) . .
C65 C60 Rh4 122.0(12) . .
C57 C61 C60 112.0(18) . .
C57 C61 C66 127.5(19) . .
C60 C61 C66 120(2) . .
C57 C61 Rh4 73.5(10) . .
C60 C61 Rh4 70.7(9) . .
C66 C61 Rh4 127.0(12) . .
F3 C67 F1 107(2) . .
F3 C67 F2 119(2) . .
F1 C67 F2 111(2) . .
F3 C67 S1 101.9(15) . .
F1 C67 S1 118.4(15) . .
F2 C67 S1 100(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O2 2.079(9) .
Rh1 O1 2.123(7) .
Rh1 C27 2.126(12) .
Rh1 C28 2.136(14) .
Rh1 C29 2.143(16) .
Rh1 C30 2.144(15) .
Rh1 C31 2.151(14) .
Rh1 N5 2.155(9) .
Rh2 N3 2.036(10) .
Rh2 N8 2.090(9) 2_776
Rh2 C40 2.123(14) .
Rh2 N1 2.127(9) .
Rh2 C37 2.154(15) .
Rh2 C39 2.156(14) .
Rh2 C38 2.171(17) .
Rh2 C41 2.219(12) .
Rh3 N4 2.061(10) .
Rh3 C49 2.095(8) .
Rh3 C50 2.133(7) .
Rh3 C48 2.135(8) .
Rh3 C51' 2.151(7) .
Rh3 N7 2.151(8) .
Rh3 N2 2.175(8) .
Rh3 C47' 2.188(8) .
Rh3 C51 2.196(8) .
Rh3 C47 2.198(7) .
Rh3 C50' 2.228(8) .
Rh3 C48' 2.286(9) .
Rh4 O3 2.062(8) .
Rh4 C61 2.077(14) .
Rh4 O4 2.080(11) .
Rh4 C60 2.120(16) .
Rh4 C57 2.142(15) .
Rh4 N6 2.164(10) 2_776
Rh4 C58 2.167(19) .
Rh4 C59 2.222(18) .
N1 C1 1.337(13) .
N1 C4 1.367(14) .
N2 C2 1.296(12) .
N2 C3 1.371(13) .
N3 O2 1.290(11) .
N3 C5 1.376(13) .
N4 C6 1.322(15) .
N4 O4 1.382(13) .
N5 C7 1.296(13) .
N5 C11 1.358(16) .
N6 C16 1.315(15) .
N6 C12 1.339(18) .
N6 Rh4 2.164(10) 2_776
N7 C17 1.304(12) .
N7 C21 1.358(17) .
N8 C22 1.310(17) .
N8 C26 1.316(16) .
N8 Rh2 2.090(9) 2_776
O1 C5 1.274(14) .
O3 C6 1.273(14) .
O5 S1 1.455(16) .
O6 S1 1.411(12) .
O7 S1 1.402(14) .
S1 C67 1.766(16) .
F1 C67 1.346(15) .
F2 C67 1.354(18) .
F3 C67 1.308(17) .
C1 C2 1.431(14) .
C1 C5 1.441(15) .
C3 C4 1.363(15) .
C3 C6 1.467(15) .
C7 C8 1.388(17) .
C8 C9 1.377(16) .
C9 C10 1.380(17) .
C9 C14 1.530(17) .
C10 C11 1.340(18) .
C12 C13 1.350(19) .
C13 C14 1.352(16) .
C14 C15 1.374(18) .
C15 C16 1.318(18) .
C17 C18 1.354(18) .
C18 C19 1.466(17) .
C19 C20 1.314(17) .
C19 C24 1.471(16) .
C20 C21 1.33(2) .
C22 C23 1.410(18) .
C23 C24 1.383(17) .
C24 C25 1.336(17) .
C25 C26 1.385(18) .
C27 C28 1.42(2) .
C27 C31 1.437(18) .
C27 C32 1.455(19) .
C28 C29 1.39(2) .
C28 C33 1.42(2) .
C29 C30 1.49(3) .
C29 C34 1.522(17) .
C30 C31 1.45(2) .
C30 C35 1.54(2) .
C31 C36 1.479(15) .
C37 C41 1.40(2) .
C37 C38 1.44(3) .
C37 C42 1.48(2) .
C38 C39 1.35(3) .
C38 C43 1.59(3) .
C39 C40 1.39(2) .
C39 C44 1.54(3) .
C40 C41 1.41(2) .
C40 C45 1.45(2) .
C41 C46 1.53(2) .
C47 C48 1.356(5) .
C47 C51 1.357(5) .
C47 C52 1.442(5) .
C48 C49 1.356(5) .
C48 C53 1.442(6) .
C49 C50 1.356(5) .
C49 C54 1.442(6) .
C50 C51 1.356(5) .
C50 C55 1.442(5) .
C51 C56 1.442(5) .
C47' C48' 1.481(6) .
C47' C51' 1.481(6) .
C47' C52' 1.574(6) .
C48' C49' 1.481(6) .
C48' C53' 1.575(6) .
C49' C50' 1.481(6) .
C49' C54' 1.574(6) .
C50' C51' 1.481(6) .
C50' C55' 1.575(6) .
C51' C56' 1.575(6) .
C57 C61 1.38(2) .
C57 C62 1.41(2) .
C57 C58 1.46(2) .
C58 C59 1.41(3) .
C58 C63 1.49(3) .
C59 C64 1.39(3) .
C59 C60 1.44(3) .
C60 C61 1.50(2) .
C60 C65 1.54(3) .
C61 C66 1.52(3) .
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
C5 N3 O2 Rh1 -1.7(10) .
Rh2 N3 O2 Rh1 -176.7(4) .
C6 N4 O4 Rh4 3.9(10) .
Rh3 N4 O4 Rh4 -176.3(4) .
C4 N1 C1 C2 0.0(14) .
Rh2 N1 C1 C2 179.8(6) .
C4 N1 C1 C5 -179.6(9) .
Rh2 N1 C1 C5 0.1(11) .
C3 N2 C2 C1 -0.3(13) .
Rh3 N2 C2 C1 180.0(6) .
N1 C1 C2 N2 0.7(14) .
C5 C1 C2 N2 -179.7(9) .
C2 N2 C3 C4 -0.7(14) .
Rh3 N2 C3 C4 179.1(7) .
C2 N2 C3 C6 -179.7(9) .
Rh3 N2 C3 C6 0.1(11) .
N2 C3 C4 N1 1.4(15) .
C6 C3 C4 N1 -179.6(9) .
C1 N1 C4 C3 -1.0(15) .
Rh2 N1 C4 C3 179.3(7) .
Rh1 O1 C5 N3 -1.8(12) .
Rh1 O1 C5 C1 -178.5(8) .
O2 N3 C5 O1 2.5(14) .
Rh2 N3 C5 O1 177.9(8) .
O2 N3 C5 C1 179.5(8) .
Rh2 N3 C5 C1 -5.2(11) .
N1 C1 C5 O1 -179.8(9) .
C2 C1 C5 O1 0.6(15) .
N1 C1 C5 N3 3.1(13) .
C2 C1 C5 N3 -176.5(8) .
Rh4 O3 C6 N4 -6.3(14) .
Rh4 O3 C6 C3 177.5(8) .
O4 N4 C6 O3 1.7(16) .
Rh3 N4 C6 O3 -178.1(9) .
O4 N4 C6 C3 178.2(8) .
Rh3 N4 C6 C3 -1.7(12) .
C4 C3 C6 O3 -1.3(15) .
N2 C3 C6 O3 177.7(9) .
C4 C3 C6 N4 -178.0(9) .
N2 C3 C6 N4 1.0(13) .
C11 N5 C7 C8 0(2) .
Rh1 N5 C7 C8 176.7(10) .
N5 C7 C8 C9 -5(2) .
C7 C8 C9 C10 4(2) .
C7 C8 C9 C14 -177.3(12) .
C8 C9 C10 C11 0(2) .
C14 C9 C10 C11 -178.5(13) .
C9 C10 C11 N5 -4(2) .
C7 N5 C11 C10 4(2) .
Rh1 N5 C11 C10 -172.5(11) .
C16 N6 C12 C13 4(2) .
Rh4 N6 C12 C13 -178.4(12) 2_776
N6 C12 C13 C14 -6(3) .
C12 C13 C14 C15 11(2) .
C12 C13 C14 C9 -177.2(14) .
C8 C9 C14 C13 -172.9(14) .
C10 C9 C14 C13 5(2) .
C8 C9 C14 C15 -2(2) .
C10 C9 C14 C15 176.3(13) .
C13 C14 C15 C16 -16(2) .
C9 C14 C15 C16 173.4(13) .
C12 N6 C16 C15 -9(2) .
Rh4 N6 C16 C15 173.6(12) 2_776
C14 C15 C16 N6 15(2) .
C21 N7 C17 C18 -1(2) .
Rh3 N7 C17 C18 -174.6(13) .
N7 C17 C18 C19 -4(2) .
C17 C18 C19 C20 8(2) .
C17 C18 C19 C24 -174.0(13) .
C18 C19 C20 C21 -9(3) .
C24 C19 C20 C21 173.1(16) .
C19 C20 C21 N7 4(3) .
C17 N7 C21 C20 1(2) .
Rh3 N7 C21 C20 174.7(12) .
C26 N8 C22 C23 -3.0(19) .
Rh2 N8 C22 C23 -174.9(11) 2_776
N8 C22 C23 C24 4(2) .
C22 C23 C24 C25 -2(2) .
C22 C23 C24 C19 179.2(12) .
C20 C19 C24 C25 -178.2(15) .
C18 C19 C24 C25 4(2) .
C20 C19 C24 C23 0(2) .
C18 C19 C24 C23 -177.9(13) .
C23 C24 C25 C26 1(2) .
C19 C24 C25 C26 179.5(12) .
C22 N8 C26 C25 1.6(18) .
Rh2 N8 C26 C25 173.4(10) 2_776
C24 C25 C26 N8 -1(2) .
C31 C27 C28 C29 -1.7(18) .
C32 C27 C28 C29 175.3(14) .
Rh1 C27 C28 C29 60.2(12) .
C31 C27 C28 C33 176.3(17) .
C32 C27 C28 C33 -7(3) .
Rh1 C27 C28 C33 -121.8(19) .
C31 C27 C28 Rh1 -61.9(10) .
C32 C27 C28 Rh1 115.1(14) .
C33 C28 C29 C30 -177.4(15) .
C27 C28 C29 C30 1(2) .
Rh1 C28 C29 C30 60.4(12) .
C33 C28 C29 C34 3(3) .
C27 C28 C29 C34 -179(2) .
Rh1 C28 C29 C34 -119(2) .
C33 C28 C29 Rh1 122.2(15) .
C27 C28 C29 Rh1 -59.5(11) .
C28 C29 C30 C31 0(2) .
C34 C29 C30 C31 180.0(16) .
Rh1 C29 C30 C31 61.3(11) .
C28 C29 C30 C35 -176.0(17) .
C34 C29 C30 C35 4(3) .
Rh1 C29 C30 C35 -114.8(19) .
C28 C29 C30 Rh1 -61.2(12) .
C34 C29 C30 Rh1 118.7(18) .
C28 C27 C31 C30 1.7(17) .
C32 C27 C31 C30 -175.3(14) .
Rh1 C27 C31 C30 -59.9(11) .
C28 C27 C31 C36 -175.6(15) .
C32 C27 C31 C36 7(2) .
Rh1 C27 C31 C36 122.8(16) .
C28 C27 C31 Rh1 61.7(10) .
C32 C27 C31 Rh1 -115.3(14) .
C29 C30 C31 C27 -1.2(18) .
C35 C30 C31 C27 175.2(16) .
Rh1 C30 C31 C27 59.6(10) .
C29 C30 C31 C36 176.0(16) .
C35 C30 C31 C36 -8(3) .
Rh1 C30 C31 C36 -123.2(16) .
C29 C30 C31 Rh1 -60.7(12) .
C35 C30 C31 Rh1 115.6(18) .
C41 C37 C38 C39 -4.9(19) .
C42 C37 C38 C39 -175.1(17) .
Rh2 C37 C38 C39 60.5(13) .
C41 C37 C38 C43 179.5(16) .
C42 C37 C38 C43 9(3) .
Rh2 C37 C38 C43 -115.1(17) .
C41 C37 C38 Rh2 -65.4(10) .
C42 C37 C38 Rh2 124.4(19) .
C37 C38 C39 C40 2.4(19) .
C43 C38 C39 C40 177.8(16) .
Rh2 C38 C39 C40 62.0(10) .
C37 C38 C39 C44 -175.8(15) .
C43 C38 C39 C44 0(3) .
Rh2 C38 C39 C44 -116.1(16) .
C37 C38 C39 Rh2 -59.7(12) .
C43 C38 C39 Rh2 115.7(18) .
C38 C39 C40 C41 1.0(17) .
C44 C39 C40 C41 179.0(15) .
Rh2 C39 C40 C41 64.9(10) .
C38 C39 C40 C45 175.0(14) .
C44 C39 C40 C45 -7(2) .
Rh2 C39 C40 C45 -121.1(13) .
C38 C39 C40 Rh2 -63.9(12) .
C44 C39 C40 Rh2 114.1(17) .
C38 C37 C41 C40 5.2(16) .
C42 C37 C41 C40 175.0(17) .
Rh2 C37 C41 C40 -58.5(9) .
C38 C37 C41 C46 176.0(15) .
C42 C37 C41 C46 -14(3) .
Rh2 C37 C41 C46 112.4(16) .
C38 C37 C41 Rh2 63.7(11) .
C42 C37 C41 Rh2 -126.5(19) .
C39 C40 C41 C37 -4.0(15) .
C45 C40 C41 C37 -177.7(14) .
Rh2 C40 C41 C37 59.4(9) .
C39 C40 C41 C46 -175.3(14) .
C45 C40 C41 C46 11(2) .
Rh2 C40 C41 C46 -111.9(14) .
C39 C40 C41 Rh2 -63.4(10) .
C45 C40 C41 Rh2 122.9(14) .
C51 C47 C48 C49 0.0 .
C52 C47 C48 C49 180.0 .
Rh3 C47 C48 C49 61.9(3) .
C51 C47 C48 C53 180.0 .
C52 C47 C48 C53 0.0 .
Rh3 C47 C48 C53 -118.1(3) .
C51 C47 C48 Rh3 -61.9(3) .
C52 C47 C48 Rh3 118.1(3) .
C47 C48 C49 C50 0.0 .
C53 C48 C49 C50 180.0 .
Rh3 C48 C49 C50 64.9(3) .
C47 C48 C49 C54 180.0 .
C53 C48 C49 C54 0.0 .
Rh3 C48 C49 C54 -115.1(3) .
C47 C48 C49 Rh3 -64.9(3) .
C53 C48 C49 Rh3 115.1(3) .
C48 C49 C50 C51 0.0 .
C54 C49 C50 C51 180.0 .
Rh3 C49 C50 C51 65.0(3) .
C48 C49 C50 C55 180.0 .
C54 C49 C50 C55 0.0 .
Rh3 C49 C50 C55 -115.1(3) .
C48 C49 C50 Rh3 -64.9(3) .
C54 C49 C50 Rh3 115.0(3) .
C49 C50 C51 C47 0.0 .
C55 C50 C51 C47 -180.0 .
Rh3 C50 C51 C47 62.0(3) .
C49 C50 C51 C56 180.0 .
C55 C50 C51 C56 0.0 .
Rh3 C50 C51 C56 -118.0(3) .
C49 C50 C51 Rh3 -62.0(3) .
C55 C50 C51 Rh3 118.0(3) .
C48 C47 C51 C50 0.0 .
C52 C47 C51 C50 -180.0 .
Rh3 C47 C51 C50 -60.2(3) .
C48 C47 C51 C56 180.0 .
C52 C47 C51 C56 0.0 .
Rh3 C47 C51 C56 119.8(3) .
C48 C47 C51 Rh3 60.2(3) .
C52 C47 C51 Rh3 -119.8(3) .
C51' C47' C48' C49' 0.0 .
C52' C47' C48' C49' -180.0 .
Rh3 C47' C48' C49' 60.8(3) .
C51' C47' C48' C53' 180.0 .
C52' C47' C48' C53' 0.0 .
Rh3 C47' C48' C53' -119.3(3) .
C51' C47' C48' Rh3 -60.8(3) .
C52' C47' C48' Rh3 119.3(3) .
C47' C48' C49' C50' 0.0 .
C53' C48' C49' C50' -180.0 .
Rh3 C48' C49' C50' 57.7(3) .
C47' C48' C49' C54' 180.0 .
C53' C48' C49' C54' 0.0 .
Rh3 C48' C49' C54' -122.3(3) .
C47' C48' C49' Rh3 -57.7(3) .
C53' C48' C49' Rh3 122.3(3) .
C48' C49' C50' C51' 0.0 .
C54' C49' C50' C51' -180.0 .
Rh3 C49' C50' C51' 59.1(3) .
C48' C49' C50' C55' 180.0 .
C54' C49' C50' C55' 0.0 .
Rh3 C49' C50' C55' -120.9(3) .
C48' C49' C50' Rh3 -59.1(3) .
C54' C49' C50' Rh3 120.9(3) .
C49' C50' C51' C47' 0.0 .
C55' C50' C51' C47' 180.0 .
Rh3 C50' C51' C47' 63.3(3) .
C49' C50' C51' C56' 180.0 .
C55' C50' C51' C56' 0.0 .
Rh3 C50' C51' C56' -116.7(3) .
C49' C50' C51' Rh3 -63.3(3) .
C55' C50' C51' Rh3 116.7(3) .
C48' C47' C51' C50' 0.0 .
C52' C47' C51' C50' 180.0 .
Rh3 C47' C51' C50' -64.4(3) .
C48' C47' C51' C56' 180.0 .
C52' C47' C51' C56' 0.0 .
Rh3 C47' C51' C56' 115.6(3) .
C48' C47' C51' Rh3 64.4(3) .
C52' C47' C51' Rh3 -115.6(3) .
C61 C57 C58 C59 -0.6(18) .
C62 C57 C58 C59 -174.7(16) .
Rh4 C57 C58 C59 60.5(13) .
C61 C57 C58 C63 -176.5(15) .
C62 C57 C58 C63 9(3) .
Rh4 C57 C58 C63 -115.4(16) .
C61 C57 C58 Rh4 -61.1(10) .
C62 C57 C58 Rh4 124.8(16) .
C57 C58 C59 C64 -172.4(17) .
C63 C58 C59 C64 3(3) .
Rh4 C58 C59 C64 -114.2(18) .
C57 C58 C59 C60 -2(2) .
C63 C58 C59 C60 174.2(16) .
Rh4 C58 C59 C60 56.6(13) .
C57 C58 C59 Rh4 -58.2(11) .
C63 C58 C59 Rh4 117.5(18) .
C64 C59 C60 C61 172.9(17) .
C58 C59 C60 C61 2.9(19) .
Rh4 C59 C60 C61 61.0(10) .
C64 C59 C60 C65 -7(3) .
C58 C59 C60 C65 -177.0(16) .
Rh4 C59 C60 C65 -119.0(18) .
C64 C59 C60 Rh4 112(2) .
C58 C59 C60 Rh4 -58.1(12) .
C62 C57 C61 C60 175.9(18) .
C58 C57 C61 C60 2.5(17) .
Rh4 C57 C61 C60 -60.5(10) .
C62 C57 C61 C66 1(3) .
C58 C57 C61 C66 -172.7(15) .
Rh4 C57 C61 C66 124.3(17) .
C62 C57 C61 Rh4 -124(2) .
C58 C57 C61 Rh4 63.1(10) .
C59 C60 C61 C57 -3.5(18) .
C65 C60 C61 C57 176.4(15) .
Rh4 C60 C61 C57 62.2(11) .
C59 C60 C61 C66 172.0(15) .
C65 C60 C61 C66 -8(2) .
Rh4 C60 C61 C66 -122.2(15) .
C59 C60 C61 Rh4 -65.7(12) .
C65 C60 C61 Rh4 114.2(16) .
O7 S1 C67 F3 -157.3(18) .
O6 S1 C67 F3 67.1(18) .
O5 S1 C67 F3 -50(2) .
O7 S1 C67 F1 -40(3) .
O6 S1 C67 F1 -175.6(19) .
O5 S1 C67 F1 67(3) .
O7 S1 C67 F2 80(2) .
O6 S1 C67 F2 -55(2) .
O5 S1 C67 F2 -173(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.106 0.017 0.500 892.9 226.7
2 0.000 0.500 0.000 605.6 106.9
3 0.500 0.500 0.500 12.4 1.0
