#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:48:48 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/54/4125457.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_4125457
loop_
_publ_author_name
'Zhang, Long'
'Lin, Lin'
'Liu, Dong'
'Lin, Yue-Jian'
'Li, Zhen-Hua'
'Jin, Guo-Xin'
_publ_section_title
;
 Stacking Interactions Induced Selective Conformation of Discrete Aromatic
 Arrays and Borromean Rings.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1653
_journal_page_last               1660
_journal_paper_doi               10.1021/jacs.6b11968
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C105 H111 F12 N8 O30 Rh4 S4'
_chemical_formula_weight         2732.89
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.0330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0557(14)
_cell_length_b                   35.685(3)
_cell_length_c                   21.5588(18)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.20
_cell_volume                     11676.8(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84458
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.141
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             5556
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered
 solvents (three methanol and one water molecules) which
 could not be restrained properly. Therefore, SQUEEZE
 algorithm was used to omit them. 
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         26679
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0907P)²+44.0250P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19195
_reflns_number_total             26679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11968_si_003.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 4125454--4125461.cif.'
_cod_original_cell_volume        11676.9(17)
_cod_database_code               4125457
_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   0.771
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.08305(3) 1.14133(2) -0.26596(2) 0.02675(10) Uani 1 1 d . . . . .
Rh2 Rh 0.17740(3) 1.12661(2) 0.28500(2) 0.02801(10) Uani 1 1 d . . . . .
Rh3 Rh 0.25342(3) 0.86612(2) -0.28181(2) 0.02913(10) Uani 1 1 d . . . . .
Rh4 Rh 0.52645(3) 0.85566(2) 0.26291(2) 0.03057(10) Uani 1 1 d . . . . .
N1 N -0.1335(3) 1.10753(12) -0.1626(2) 0.0298(9) Uani 1 1 d . . . . .
N2 N 0.0317(3) 1.09639(12) 0.18102(19) 0.0294(9) Uani 1 1 d . . . . .
N3 N 0.1850(3) 0.84839(12) -0.1776(2) 0.0293(9) Uani 1 1 d . . . . .
N4 N 0.3604(3) 0.83918(13) 0.1648(2) 0.0315(9) Uani 1 1 d . . . . .
N5 N -0.0216(3) 1.08932(12) -0.2685(2) 0.0341(10) Uani 1 1 d . . . . .
N6 N 0.1911(3) 0.91902(12) -0.2903(2) 0.0325(9) Uani 1 1 d . . . . .
N7 N 0.2407(3) 1.07539(12) 0.2796(2) 0.0327(10) Uani 1 1 d . . . . .
N8 N 0.4703(3) 0.90670(13) 0.2802(3) 0.0409(11) Uani 1 1 d D . . . .
O1 O -0.0140(3) 1.14079(11) -0.16356(18) 0.0361(9) Uani 1 1 d . . . . .
O2 O -0.1686(3) 1.11126(11) -0.22928(17) 0.0369(9) Uani 1 1 d . . . . .
O3 O -0.2559(3) 1.07472(16) -0.1636(2) 0.0628(14) Uani 1 1 d . . . . .
O4 O 0.1503(3) 1.13114(11) 0.18245(17) 0.0344(8) Uani 1 1 d . . . . .
O5 O 0.0605(3) 1.09644(10) 0.24824(16) 0.0339(8) Uani 1 1 d . . . . .
O6 O -0.0867(3) 1.06196(14) 0.18252(19) 0.0529(12) Uani 1 1 d . . . . .
O7 O 0.3066(3) 0.87919(11) -0.18024(18) 0.0369(9) Uani 1 1 d . . . . .
O8 O 0.1571(2) 0.84637(12) -0.24420(17) 0.0367(9) Uani 1 1 d . . . . .
O9 O 0.0611(3) 0.81754(13) -0.17612(19) 0.0442(10) Uani 1 1 d . . . . .
O10 O 0.4790(3) 0.87289(12) 0.16266(19) 0.0412(9) Uani 1 1 d . . . . .
O11 O 0.3985(2) 0.83406(11) 0.23097(17) 0.0349(8) Uani 1 1 d . . . . .
O12 O 0.2471(3) 0.80215(14) 0.1689(2) 0.0523(12) Uani 1 1 d . . . . .
C1 C -0.0195(3) 1.12151(14) -0.0592(2) 0.0296(10) Uani 1 1 d . . . . .
C2 C -0.0672(3) 1.10112(13) -0.0252(2) 0.0251(9) Uani 1 1 d . . . . .
C3 C -0.1476(3) 1.08346(14) -0.0593(2) 0.0288(10) Uani 1 1 d . . . . .
C4 C -0.1920(4) 1.06370(15) -0.0261(3) 0.0354(12) Uani 1 1 d . . . . .
H4 H -0.2457 1.0516 -0.0495 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1586(4) 1.06112(15) 0.0433(3) 0.0343(12) Uani 1 1 d . . . . .
H5 H -0.1896 1.0473 0.0665 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0802(4) 1.07897(14) 0.0770(3) 0.0301(11) Uani 1 1 d . . . . .
C7 C -0.0333(3) 1.09899(14) 0.0434(2) 0.0283(10) Uani 1 1 d . . . . .
C8 C 0.0461(3) 1.11720(14) 0.0778(2) 0.0298(10) Uani 1 1 d . . . . .
C9 C 0.0919(4) 1.13700(17) 0.0438(3) 0.0395(13) Uani 1 1 d . . . . .
H9 H 0.1453 1.1494 0.0670 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0591(4) 1.13866(16) -0.0248(3) 0.0350(12) Uani 1 1 d . . . . .
H10 H 0.0913 1.1518 -0.0479 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0554(3) 1.12386(13) -0.1311(2) 0.0283(10) Uani 1 1 d . . . . .
C12 C -0.1850(4) 1.08703(16) -0.1315(3) 0.0360(12) Uani 1 1 d . . . . .
C13 C 0.0794(3) 1.11548(15) 0.1495(2) 0.0310(11) Uani 1 1 d . . . . .
C14 C -0.0481(4) 1.07764(15) 0.1499(3) 0.0341(11) Uani 1 1 d . . . . .
C15 C 0.2971(4) 0.86641(15) -0.0749(3) 0.0342(11) Uani 1 1 d . . . . .
C16 C 0.2498(3) 0.84740(14) -0.0401(2) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.1689(3) 0.82947(14) -0.0725(2) 0.0282(10) Uani 1 1 d . . . . .
C18 C 0.1233(4) 0.81077(15) -0.0374(3) 0.0331(11) Uani 1 1 d . . . . .
H18 H 0.0676 0.7998 -0.0596 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1600(4) 0.80810(15) 0.0311(3) 0.0319(11) Uani 1 1 d . . . . .
H19 H 0.1301 0.7944 0.0552 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2394(3) 0.82531(15) 0.0635(2) 0.0303(11) Uani 1 1 d . . . . .
C21 C 0.2844(3) 0.84570(14) 0.0290(2) 0.0295(10) Uani 1 1 d . . . . .
C22 C 0.3661(4) 0.86366(16) 0.0611(3) 0.0350(12) Uani 1 1 d . . . . .
C23 C 0.4087(4) 0.88352(18) 0.0255(3) 0.0418(14) Uani 1 1 d . . . . .
H23 H 0.4622 0.8962 0.0476 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3741(4) 0.88507(18) -0.0423(3) 0.0425(14) Uani 1 1 d . . . . .
H24 H 0.4035 0.8991 -0.0664 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2633(4) 0.86537(15) -0.1472(3) 0.0336(11) Uani 1 1 d . . . . .
C26 C 0.1317(3) 0.83038(15) -0.1455(2) 0.0304(11) Uani 1 1 d . . . . .
C27 C 0.4048(4) 0.85948(15) 0.1325(3) 0.0334(11) Uani 1 1 d . . . . .
C28 C 0.2793(4) 0.82070(16) 0.1355(3) 0.0349(12) Uani 1 1 d . . . . .
C29 C 0.0656(4) 1.08426(16) -0.2382(3) 0.0442(15) Uani 1 1 d . . . . .
H29 H 0.0980 1.1035 -0.2101 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1095(4) 1.05273(16) -0.2461(3) 0.0433(14) Uani 1 1 d . . . . .
H30 H 0.1712 1.0507 -0.2248 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0631(4) 1.02322(14) -0.2858(3) 0.0313(11) Uani 1 1 d . . . . .
C32 C -0.0259(4) 1.02865(16) -0.3166(3) 0.0435(14) Uani 1 1 d . . . . .
H32 H -0.0602 1.0096 -0.3439 0.052 Uiso 1 1 calc R U . . .
C33 C -0.0656(4) 1.06197(16) -0.3078(3) 0.0424(14) Uani 1 1 d . . . . .
H33 H -0.1266 1.0654 -0.3307 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1055(4) 0.92326(16) -0.3211(3) 0.0395(13) Uani 1 1 d . . . . .
H34 H 0.0726 0.9021 -0.3426 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0619(4) 0.95685(15) -0.3234(3) 0.0398(13) Uani 1 1 d . . . . .
H35 H 0.0003 0.9585 -0.3458 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1080(4) 0.98795(14) -0.2931(3) 0.0316(11) Uani 1 1 d . . . . .
C37 C 0.1991(4) 0.98372(18) -0.2641(4) 0.062(2) Uani 1 1 d . . . . .
H37 H 0.2348 1.0047 -0.2452 0.074 Uiso 1 1 calc R U . . .
C38 C 0.2368(4) 0.94891(18) -0.2631(4) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.2985 0.9463 -0.2420 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3075(4) 1.07345(17) 0.2533(3) 0.0430(14) Uani 1 1 d . . . . .
H39 H 0.3202 1.0947 0.2313 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3568(4) 1.04135(18) 0.2579(3) 0.0484(15) Uani 1 1 d . . . . .
H40 H 0.4038 1.0410 0.2403 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3387(4) 1.00963(17) 0.2880(4) 0.0470(15) Uani 1 1 d . . . . .
C42 C 0.2708(5) 1.01191(18) 0.3149(4) 0.0527(17) Uani 1 1 d . . . . .
H42 H 0.2573 0.9910 0.3373 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2233(5) 1.04487(16) 0.3088(4) 0.0489(16) Uani 1 1 d . . . . .
H43 H 0.1760 1.0458 0.3262 0.059 Uiso 1 1 calc R U . . .
C44 C 0.5122(7) 0.9391(3) 0.2881(8) 0.057(3) Uani 0.6 1 d . U P A 1
H44 H 0.5725 0.9390 0.2908 0.069 Uiso 0.6 1 calc R U P A 1
C45 C 0.4739(8) 0.9726(3) 0.2927(8) 0.060(3) Uani 0.6 1 d . U P A 1
H45 H 0.5074 0.9951 0.2980 0.072 Uiso 0.6 1 calc R U P A 1
C44' C 0.4821(13) 0.9383(4) 0.2415(10) 0.047(4) Uani 0.4 1 d D U P A 2
H44' H 0.5198 0.9361 0.2157 0.057 Uiso 0.4 1 calc R U P A 2
C45' C 0.4378(12) 0.9718(5) 0.2422(10) 0.051(4) Uani 0.4 1 d D U P A 2
H45' H 0.4395 0.9920 0.2141 0.061 Uiso 0.4 1 calc R U P A 2
C46 C 0.3873(4) 0.97419(17) 0.2898(4) 0.0499(16) Uani 1 1 d D . . . .
C47 C 0.3586(5) 0.94096(18) 0.3048(3) 0.0522(17) Uani 1 1 d . . . . .
H47 H 0.3085 0.9403 0.3190 0.063 Uiso 1 1 calc R U . . .
C48 C 0.4008(5) 0.90798(18) 0.2998(3) 0.0544(18) Uani 1 1 d . . . . .
H48 H 0.3787 0.8852 0.3109 0.065 Uiso 1 1 calc R U . . .
C49 C -0.1446(4) 1.15778(15) -0.3653(2) 0.0334(11) Uani 1 1 d . . . . .
C50 C -0.1761(4) 1.18168(13) -0.3239(2) 0.0299(11) Uani 1 1 d . . . . .
C51 C -0.1030(4) 1.20067(14) -0.2797(3) 0.0312(11) Uani 1 1 d . . . . .
C52 C -0.0245(4) 1.18935(15) -0.2943(3) 0.0351(12) Uani 1 1 d . . . . .
C53 C -0.0512(4) 1.16401(16) -0.3484(3) 0.0402(13) Uani 1 1 d . . . . .
C54 C -0.2004(5) 1.13443(18) -0.4193(3) 0.0463(15) Uani 1 1 d . . . . .
H54A H -0.2309 1.1504 -0.4568 0.069 Uiso 1 1 calc R U . . .
H54B H -0.2438 1.1210 -0.4046 0.069 Uiso 1 1 calc R U . . .
H54C H -0.1634 1.1163 -0.4325 0.069 Uiso 1 1 calc R U . . .
C55 C -0.2704(4) 1.18501(17) -0.3276(3) 0.0407(13) Uani 1 1 d . . . . .
H55A H -0.2767 1.1769 -0.2860 0.061 Uiso 1 1 calc R U . . .
H55B H -0.3069 1.1692 -0.3633 0.061 Uiso 1 1 calc R U . . .
H55C H -0.2894 1.2112 -0.3361 0.061 Uiso 1 1 calc R U . . .
C56 C -0.1037(5) 1.22857(17) -0.2291(3) 0.0460(15) Uani 1 1 d . . . . .
H56A H -0.1019 1.2539 -0.2462 0.069 Uiso 1 1 calc R U . . .
H56B H -0.0522 1.2247 -0.1899 0.069 Uiso 1 1 calc R U . . .
H56C H -0.1576 1.2256 -0.2175 0.069 Uiso 1 1 calc R U . . .
C57 C 0.0663(5) 1.2029(2) -0.2596(4) 0.0576(18) Uani 1 1 d . . . . .
H57A H 0.1042 1.1815 -0.2402 0.086 Uiso 1 1 calc R U . . .
H57B H 0.0652 1.2204 -0.2248 0.086 Uiso 1 1 calc R U . . .
H57C H 0.0894 1.2157 -0.2908 0.086 Uiso 1 1 calc R U . . .
C58 C 0.0084(5) 1.1462(2) -0.3810(4) 0.0565(18) Uani 1 1 d . . . . .
H58A H -0.0231 1.1258 -0.4097 0.085 Uiso 1 1 calc R U . . .
H58B H 0.0606 1.1361 -0.3475 0.085 Uiso 1 1 calc R U . . .
H58C H 0.0264 1.1650 -0.4072 0.085 Uiso 1 1 calc R U . . .
C59 C 0.1882(4) 1.14030(15) 0.3831(3) 0.0347(12) Uani 1 1 d . . . . .
C60 C 0.2749(4) 1.14088(15) 0.3770(3) 0.0349(12) Uani 1 1 d . . . . .
C61 C 0.2735(4) 1.16795(15) 0.3281(3) 0.0358(12) Uani 1 1 d . . . . .
C62 C 0.1881(4) 1.18543(14) 0.3066(3) 0.0331(11) Uani 1 1 d . . . . .
C63 C 0.1349(4) 1.16837(14) 0.3407(2) 0.0311(11) Uani 1 1 d . . . . .
C64 C 0.1572(5) 1.11626(18) 0.4287(3) 0.0467(15) Uani 1 1 d . . . . .
H64A H 0.1568 1.1311 0.4668 0.070 Uiso 1 1 calc R U . . .
H64B H 0.1972 1.0949 0.4434 0.070 Uiso 1 1 calc R U . . .
H64C H 0.0976 1.1071 0.4056 0.070 Uiso 1 1 calc R U . . .
C65 C 0.3518(4) 1.1172(2) 0.4133(3) 0.0515(16) Uani 1 1 d . . . . .
H65A H 0.3859 1.1111 0.3844 0.077 Uiso 1 1 calc R U . . .
H65B H 0.3309 1.0941 0.4278 0.077 Uiso 1 1 calc R U . . .
H65C H 0.3891 1.1310 0.4516 0.077 Uiso 1 1 calc R U . . .
C66 C 0.3498(4) 1.1780(2) 0.3060(4) 0.0534(16) Uani 1 1 d . . . . .
H66A H 0.3728 1.2026 0.3237 0.080 Uiso 1 1 calc R U . . .
H66B H 0.3303 1.1788 0.2579 0.080 Uiso 1 1 calc R U . . .
H66C H 0.3962 1.1591 0.3218 0.080 Uiso 1 1 calc R U . . .
C67 C 0.1587(4) 1.21540(16) 0.2550(3) 0.0441(14) Uani 1 1 d . . . . .
H67A H 0.1748 1.2401 0.2755 0.066 Uiso 1 1 calc R U . . .
H67B H 0.0946 1.2141 0.2342 0.066 Uiso 1 1 calc R U . . .
H67C H 0.1874 1.2116 0.2218 0.066 Uiso 1 1 calc R U . . .
C68 C 0.0427(4) 1.17771(18) 0.3344(3) 0.0457(14) Uani 1 1 d . . . . .
H68A H 0.0039 1.1704 0.2907 0.069 Uiso 1 1 calc R U . . .
H68B H 0.0376 1.2047 0.3403 0.069 Uiso 1 1 calc R U . . .
H68C H 0.0256 1.1642 0.3679 0.069 Uiso 1 1 calc R U . . .
C69 C 0.3591(4) 0.83008(16) -0.2857(3) 0.0403(13) Uani 1 1 d . . . . .
C70 C 0.2777(4) 0.81331(15) -0.3199(3) 0.0395(13) Uani 1 1 d . . . . .
C100 C 0.0409(6) 0.0082(2) 0.0177(4) 0.065(2) Uani 1 1 d . . . . .
C71 C 0.2293(4) 0.83841(16) -0.3727(3) 0.0373(12) Uani 1 1 d . . . . .
C72 C 0.2848(4) 0.87020(16) -0.3711(3) 0.0387(13) Uani 1 1 d . . . . .
C73 C 0.3639(4) 0.86597(15) -0.3162(3) 0.0380(13) Uani 1 1 d . . . . .
C74 C 0.4289(5) 0.8155(2) -0.2268(4) 0.0586(18) Uani 1 1 d . . . . .
H74A H 0.4021 0.7996 -0.2014 0.088 Uiso 1 1 calc R U . . .
H74B H 0.4593 0.8366 -0.1995 0.088 Uiso 1 1 calc R U . . .
H74C H 0.4714 0.8008 -0.2405 0.088 Uiso 1 1 calc R U . . .
C75 C 0.2456(6) 0.77637(18) -0.3049(4) 0.0614(19) Uani 1 1 d . . . . .
H75A H 0.2626 0.7567 -0.3301 0.092 Uiso 1 1 calc R U . . .
H75B H 0.1813 0.7770 -0.3167 0.092 Uiso 1 1 calc R U . . .
H75C H 0.2718 0.7711 -0.2579 0.092 Uiso 1 1 calc R U . . .
C76 C 0.1421(5) 0.8302(2) -0.4221(3) 0.0517(16) Uani 1 1 d . . . . .
H76A H 0.1172 0.8533 -0.4454 0.078 Uiso 1 1 calc R U . . .
H76B H 0.1025 0.8202 -0.3999 0.078 Uiso 1 1 calc R U . . .
H76C H 0.1493 0.8116 -0.4535 0.078 Uiso 1 1 calc R U . . .
C90 C 0.5495(6) 0.2376(2) 0.4769(4) 0.067(2) Uani 1 1 d D . . . .
C77 C 0.2629(5) 0.90241(18) -0.4170(3) 0.0533(17) Uani 1 1 d . . . . .
H77A H 0.2819 0.9257 -0.3925 0.080 Uiso 1 1 calc R U . . .
H77B H 0.1991 0.9032 -0.4394 0.080 Uiso 1 1 calc R U . . .
H77C H 0.2932 0.8996 -0.4496 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4413(5) 0.8920(2) -0.2988(4) 0.0598(19) Uani 1 1 d . . . . .
H78A H 0.4807 0.8850 -0.3233 0.090 Uiso 1 1 calc R U . . .
H78B H 0.4732 0.8904 -0.2516 0.090 Uiso 1 1 calc R U . . .
H78C H 0.4206 0.9178 -0.3101 0.090 Uiso 1 1 calc R U . . .
C79 C 0.5937(4) 0.80397(17) 0.2743(3) 0.0428(14) Uani 1 1 d . . . . .
C80 C 0.6471(4) 0.83100(18) 0.2595(3) 0.0461(14) Uani 1 1 d . . . . .
C81 C 0.6665(4) 0.85985(18) 0.3085(4) 0.0482(15) Uani 1 1 d . . . . .
C82 C 0.6265(4) 0.8494(2) 0.3554(3) 0.0499(16) Uani 1 1 d . . . . .
C83 C 0.5819(4) 0.81476(18) 0.3355(3) 0.0478(15) Uani 1 1 d . . . . .
C84 C 0.5557(6) 0.7689(2) 0.2364(5) 0.072(2) Uani 1 1 d . . . . .
H84A H 0.5639 0.7697 0.1933 0.108 Uiso 1 1 calc R U . . .
H84B H 0.4927 0.7674 0.2306 0.108 Uiso 1 1 calc R U . . .
H84C H 0.5859 0.7469 0.2606 0.108 Uiso 1 1 calc R U . . .
C85 C 0.6762(6) 0.8323(3) 0.1997(4) 0.076(2) Uani 1 1 d . . . . .
H85A H 0.6321 0.8199 0.1629 0.114 Uiso 1 1 calc R U . . .
H85B H 0.7329 0.8194 0.2091 0.114 Uiso 1 1 calc R U . . .
H85C H 0.6826 0.8585 0.1882 0.114 Uiso 1 1 calc R U . . .
C86 C 0.7255(5) 0.8934(2) 0.3116(5) 0.076(3) Uani 1 1 d . . . . .
H86A H 0.7064 0.9143 0.3333 0.114 Uiso 1 1 calc R U . . .
H86B H 0.7217 0.9009 0.2670 0.114 Uiso 1 1 calc R U . . .
H86C H 0.7865 0.8868 0.3365 0.114 Uiso 1 1 calc R U . . .
C89 C 0.6816(10) 0.9905(3) 0.4752(6) 0.132(5) Uani 1 1 d D U . . .
C87 C 0.6300(6) 0.8689(3) 0.4172(4) 0.087(3) Uani 1 1 d . . . . .
H87A H 0.6834 0.8613 0.4524 0.130 Uiso 1 1 calc R U . . .
H87B H 0.5780 0.8621 0.4290 0.130 Uiso 1 1 calc R U . . .
H87C H 0.6310 0.8960 0.4108 0.130 Uiso 1 1 calc R U . . .
C88 C 0.5277(6) 0.7934(3) 0.3686(5) 0.083(3) Uani 1 1 d . . . . .
H88A H 0.5631 0.7731 0.3950 0.125 Uiso 1 1 calc R U . . .
H88B H 0.4759 0.7828 0.3353 0.125 Uiso 1 1 calc R U . . .
H88C H 0.5085 0.8104 0.3971 0.125 Uiso 1 1 calc R U . . .
C101 C 0.5629(5) 0.0901(2) 0.5224(4) 0.070(2) Uani 1 1 d . . . . .
C94 C 0.0736(7) 0.0053(2) 0.0880(4) 0.071(3) Uani 1 1 d . . . . .
C93 C 0.0213(7) -0.0155(2) 0.1191(4) 0.072(3) Uani 1 1 d . . . . .
H93 H 0.0424 -0.0181 0.1655 0.086 Uiso 1 1 calc R U . . .
C98 C 0.0914(7) 0.0286(3) -0.0139(4) 0.075(3) Uani 1 1 d . . . . .
C99 C 0.0548(8) 0.0309(3) -0.0858(5) 0.087(3) Uani 1 1 d . . . . .
H99 H 0.0870 0.0440 -0.1090 0.105 Uiso 1 1 calc R U . . .
C95 C 0.1509(8) 0.0214(3) 0.1216(5) 0.089(3) Uani 1 1 d . . . . .
H95 H 0.1733 0.0193 0.1680 0.107 Uiso 1 1 calc R U . . .
C91 C 0.1716(8) 0.2268(3) 0.5245(6) 0.089(3) Uani 1 1 d . . . . .
C97 C 0.1658(8) 0.0451(3) 0.0198(5) 0.095(3) Uani 1 1 d . . . . .
H97 H 0.1978 0.0596 -0.0017 0.114 Uiso 1 1 calc R U . . .
C96 C 0.1970(10) 0.0406(3) 0.0892(5) 0.107(4) Uani 1 1 d . . . . .
H96 H 0.2519 0.0514 0.1137 0.129 Uiso 1 1 calc R U . . .
C102 C 1.0404(9) 0.0581(4) 0.5272(6) 0.118(4) Uani 1 1 d . . . . .
C92 C 0.6596(16) 0.9932(5) 0.0790(8) 0.194(8) Uani 1 1 d D U . . .
F4 F 0.4627(4) 0.2291(2) 0.4595(4) 0.125(2) Uani 1 1 d . . . . .
F5 F 0.5799(5) 0.2341(3) 0.5402(3) 0.139(3) Uani 1 1 d . . . . .
F6 F 0.5510(7) 0.27218(18) 0.4634(4) 0.148(3) Uani 1 1 d D . . . .
F7 F 0.1625(6) 0.2560(2) 0.4828(3) 0.144(3) Uani 1 1 d . . . . .
F8 F 0.2329(8) 0.2055(3) 0.5150(5) 0.200(5) Uani 1 1 d . . . . .
F9 F 0.0965(7) 0.2093(2) 0.4990(4) 0.167(4) Uani 1 1 d . . . . .
F1 F 0.6325(6) 1.0162(2) 0.4335(4) 0.187(5) Uani 1 1 d D U . . .
F2 F 0.6908(10) 0.9621(2) 0.4388(5) 0.247(7) Uani 1 1 d D U . . .
F3 F 0.6362(7) 0.9774(3) 0.5108(6) 0.226(7) Uani 1 1 d D U . . .
F10 F 0.6736(9) 0.9900(5) 0.0187(7) 0.267(8) Uani 1 1 d D . . . .
F11 F 0.5890(18) 1.0162(7) 0.0689(13) 0.414(14) Uiso 1 1 d D . . . .
F12 F 0.7389(16) 1.0008(7) 0.1143(12) 0.375(12) Uiso 1 1 d D . . . .
O13 O 0.8275(5) 0.97691(15) 0.5659(3) 0.085(2) Uani 1 1 d . . . . .
O14 O 0.8255(7) 1.0194(2) 0.4774(4) 0.123(3) Uani 1 1 d . . . . .
O15 O 0.7600(4) 1.03795(15) 0.5595(3) 0.0802(18) Uani 1 1 d . . . . .
O16 O 0.5616(5) 0.2178(2) 0.3676(3) 0.096(2) Uani 1 1 d . . . . .
O17 O 0.6925(4) 0.2162(3) 0.4647(4) 0.123(3) Uani 1 1 d . U . . .
O18 O 0.5820(7) 0.1718(2) 0.4470(5) 0.137(3) Uani 1 1 d . . . . .
O19 O 0.1914(5) 0.2066(3) 0.6391(4) 0.133(4) Uani 1 1 d . . . . .
O20 O 0.2785(6) 0.2555(2) 0.6221(5) 0.133(3) Uani 1 1 d . . . . .
O21 O 0.1318(9) 0.2659(4) 0.6044(5) 0.223(7) Uani 1 1 d D U . . .
O22 O 0.6540(7) 0.9485(4) 0.1716(5) 0.181(5) Uani 1 1 d D U . . .
O23 O 0.5856(9) 0.9292(5) 0.0568(7) 0.248(8) Uani 1 1 d D U . . .
O24 O 0.729(2) 0.9234(10) 0.110(2) 0.54(3) Uiso 1 1 d D . . . .
O26 O 0.9564(7) 0.0755(2) 0.5043(5) 0.147(4) Uani 1 1 d . . . . .
O25 O 0.5600(5) 0.1261(2) 0.5449(3) 0.0897(19) Uani 1 1 d . . . . .
S1 S 0.78427(18) 1.00796(6) 0.52614(11) 0.0787(7) Uani 1 1 d . . . . .
S2 S 0.60308(14) 0.20812(6) 0.43386(10) 0.0622(5) Uani 1 1 d . . . . .
S3 S 0.1891(2) 0.23993(8) 0.60511(13) 0.0905(8) Uani 1 1 d D . . . .
S4 S 0.6483(4) 0.9471(2) 0.1068(2) 0.216(3) 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
O2 Rh1 N5 85.93(17) .
O2 Rh1 O1 77.67(14) .
N5 Rh1 O1 85.95(17) .
O2 Rh1 C49 112.06(18) .
N5 Rh1 C49 106.48(19) .
O1 Rh1 C49 164.34(18) .
O2 Rh1 C52 157.53(19) .
N5 Rh1 C52 116.4(2) .
O1 Rh1 C52 100.13(19) .
C49 Rh1 C52 66.0(2) .
O2 Rh1 C51 118.13(19) .
N5 Rh1 C51 155.9(2) .
O1 Rh1 C51 98.98(18) .
C49 Rh1 C51 65.8(2) .
C52 Rh1 C51 39.6(2) .
O2 Rh1 C50 98.38(18) .
N5 Rh1 C50 144.43(18) .
O1 Rh1 C50 129.55(18) .
C49 Rh1 C50 39.3(2) .
C52 Rh1 C50 65.5(2) .
C51 Rh1 C50 38.52(19) .
O2 Rh1 C53 149.8(2) .
N5 Rh1 C53 94.0(2) .
O1 Rh1 C53 132.5(2) .
C49 Rh1 C53 39.2(2) .
C52 Rh1 C53 38.8(2) .
C51 Rh1 C53 65.3(2) .
C50 Rh1 C53 65.1(2) .
O5 Rh2 N7 85.54(16) .
O5 Rh2 O4 77.84(14) .
N7 Rh2 O4 86.98(16) .
O5 Rh2 C61 164.6(2) .
N7 Rh2 C61 109.4(2) .
O4 Rh2 C61 106.10(18) .
O5 Rh2 C59 105.58(19) .
N7 Rh2 C59 111.69(19) .
O4 Rh2 C59 161.10(18) .
C61 Rh2 C59 65.9(2) .
O5 Rh2 C62 125.91(19) .
N7 Rh2 C62 148.5(2) .
O4 Rh2 C62 97.26(18) .
C61 Rh2 C62 39.5(2) .
C59 Rh2 C62 65.4(2) .
O5 Rh2 C60 140.18(19) .
N7 Rh2 C60 92.13(19) .
O4 Rh2 C60 141.8(2) .
C61 Rh2 C60 39.0(2) .
C59 Rh2 C60 39.4(2) .
C62 Rh2 C60 65.5(2) .
O5 Rh2 C63 99.16(18) .
N7 Rh2 C63 150.74(18) .
O4 Rh2 C63 122.28(17) .
C61 Rh2 C63 65.9(2) .
C59 Rh2 C63 39.2(2) .
C62 Rh2 C63 38.9(2) .
C60 Rh2 C63 65.8(2) .
O8 Rh3 C71 105.5(2) .
O8 Rh3 N6 86.87(17) .
C71 Rh3 N6 113.5(2) .
O8 Rh3 O7 76.92(14) .
C71 Rh3 O7 161.33(19) .
N6 Rh3 O7 85.02(17) .
O8 Rh3 C73 159.81(19) .
C71 Rh3 C73 66.3(2) .
N6 Rh3 C73 113.28(19) .
O7 Rh3 C73 105.0(2) .
O8 Rh3 C70 95.9(2) .
C71 Rh3 C70 40.0(2) .
N6 Rh3 C70 153.1(2) .
O7 Rh3 C70 121.7(2) .
C73 Rh3 C70 65.7(2) .
O8 Rh3 C72 142.2(2) .
C71 Rh3 C72 39.3(2) .
N6 Rh3 C72 96.0(2) .
O7 Rh3 C72 140.8(2) .
C73 Rh3 C72 39.1(2) .
C70 Rh3 C72 65.8(2) .
O8 Rh3 C69 120.4(2) .
C71 Rh3 C69 66.0(2) .
N6 Rh3 C69 152.4(2) .
O7 Rh3 C69 96.6(2) .
C73 Rh3 C69 39.6(2) .
C70 Rh3 C69 38.3(2) .
C72 Rh3 C69 65.6(2) .
O11 Rh4 C79 97.3(2) .
O11 Rh4 C83 96.9(2) .
C79 Rh4 C83 40.0(3) .
O11 Rh4 N8 86.91(17) .
C79 Rh4 N8 164.1(2) .
C83 Rh4 N8 124.3(2) .
O11 Rh4 C82 129.2(2) .
C79 Rh4 C82 66.2(2) .
C83 Rh4 C82 39.3(3) .
N8 Rh4 C82 99.2(2) .
O11 Rh4 O10 77.58(14) .
C79 Rh4 O10 111.7(2) .
C83 Rh4 O10 150.9(2) .
N8 Rh4 O10 84.21(19) .
C82 Rh4 O10 153.0(2) .
O11 Rh4 C81 161.4(2) .
C79 Rh4 C81 65.6(2) .
C83 Rh4 C81 65.4(3) .
N8 Rh4 C81 107.6(2) .
C82 Rh4 C81 38.6(3) .
O10 Rh4 C81 114.7(2) .
O11 Rh4 C80 129.6(2) .
C79 Rh4 C80 38.2(2) .
C83 Rh4 C80 64.9(3) .
N8 Rh4 C80 142.9(2) .
C82 Rh4 C80 64.9(3) .
O10 Rh4 C80 96.4(2) .
C81 Rh4 C80 39.0(2) .
C11 N1 O2 118.9(4) .
C11 N1 C12 124.9(4) .
O2 N1 C12 116.2(4) .
C13 N2 O5 118.5(4) .
C13 N2 C14 125.0(4) .
O5 N2 C14 116.4(4) .
C25 N3 O8 117.9(4) .
C25 N3 C26 125.4(4) .
O8 N3 C26 116.6(4) .
C27 N4 O11 118.3(4) .
C27 N4 C28 125.7(4) .
O11 N4 C28 115.9(4) .
C33 N5 C29 117.4(5) .
C33 N5 Rh1 120.3(4) .
C29 N5 Rh1 121.6(4) .
C38 N6 C34 117.8(5) .
C38 N6 Rh3 120.3(4) .
C34 N6 Rh3 121.9(4) .
C43 N7 C39 117.9(5) .
C43 N7 Rh2 120.1(4) .
C39 N7 Rh2 121.5(4) .
C48 N8 C44 112.2(7) .
C48 N8 C44' 116.1(8) .
C48 N8 Rh4 122.7(4) .
C44 N8 Rh4 123.1(6) .
C44' N8 Rh4 115.0(7) .
C11 O1 Rh1 112.9(3) .
N1 O2 Rh1 110.6(3) .
C13 O4 Rh2 113.3(3) .
N2 O5 Rh2 110.7(3) .
C25 O7 Rh3 113.0(3) .
N3 O8 Rh3 111.2(3) .
C27 O10 Rh4 112.4(4) .
N4 O11 Rh4 110.6(3) .
C10 C1 C2 120.1(5) .
C10 C1 C11 121.2(5) .
C2 C1 C11 118.8(4) .
C7 C2 C3 120.1(4) .
C7 C2 C1 118.9(4) .
C3 C2 C1 121.1(4) .
C4 C3 C2 120.4(5) .
C4 C3 C12 119.7(5) .
C2 C3 C12 119.9(5) .
C3 C4 C5 120.4(5) .
C6 C5 C4 119.3(5) .
C5 C6 C7 120.9(5) .
C5 C6 C14 118.8(5) .
C7 C6 C14 120.3(5) .
C6 C7 C2 119.0(5) .
C6 C7 C8 120.7(5) .
C2 C7 C8 120.3(5) .
C9 C8 C7 120.1(5) .
C9 C8 C13 120.3(5) .
C7 C8 C13 119.6(4) .
C8 C9 C10 119.9(5) .
C1 C10 C9 120.8(5) .
O1 C11 N1 119.9(4) .
O1 C11 C1 121.0(5) .
N1 C11 C1 119.1(4) .
O3 C12 N1 120.1(5) .
O3 C12 C3 123.7(5) .
N1 C12 C3 116.2(5) .
O4 C13 N2 119.5(5) .
O4 C13 C8 122.0(5) .
N2 C13 C8 118.5(4) .
O6 C14 N2 120.0(5) .
O6 C14 C6 124.1(5) .
N2 C14 C6 115.9(4) .
C24 C15 C16 120.8(5) .
C24 C15 C25 120.8(5) .
C16 C15 C25 118.4(5) .
C15 C16 C21 119.3(4) .
C15 C16 C17 121.7(5) .
C21 C16 C17 119.0(5) .
C18 C17 C16 120.9(5) .
C18 C17 C26 119.1(5) .
C16 C17 C26 120.0(4) .
C17 C18 C19 119.5(5) .
C20 C19 C18 120.3(5) .
C19 C20 C21 120.8(5) .
C19 C20 C28 119.5(5) .
C21 C20 C28 119.6(5) .
C20 C21 C16 119.4(5) .
C20 C21 C22 122.0(5) .
C16 C21 C22 118.6(5) .
C23 C22 C21 120.5(5) .
C23 C22 C27 121.2(5) .
C21 C22 C27 118.3(5) .
C22 C23 C24 120.4(5) .
C15 C24 C23 120.3(5) .
O7 C25 N3 120.1(5) .
O7 C25 C15 120.8(5) .
N3 C25 C15 119.0(5) .
O9 C26 N3 121.1(5) .
O9 C26 C17 123.6(5) .
N3 C26 C17 115.3(4) .
O10 C27 N4 120.6(5) .
O10 C27 C22 120.8(5) .
N4 C27 C22 118.6(5) .
O12 C28 N4 120.1(5) .
O12 C28 C20 124.1(5) .
N4 C28 C20 115.9(5) .
N5 C29 C30 123.0(5) .
C29 C30 C31 120.0(6) .
C32 C31 C30 116.6(5) .
C32 C31 C36 122.1(5) .
C30 C31 C36 121.3(5) .
C31 C32 C33 120.2(5) .
N5 C33 C32 122.7(6) .
N6 C34 C35 123.3(5) .
C36 C35 C34 119.7(5) .
C35 C36 C37 116.6(5) .
C35 C36 C31 122.0(5) .
C37 C36 C31 121.2(5) .
C38 C37 C36 119.6(6) .
N6 C38 C37 122.9(6) .
N7 C39 C40 121.4(6) .
C39 C40 C41 120.8(6) .
C40 C41 C42 117.4(6) .
C40 C41 C46 121.5(6) .
C42 C41 C46 121.1(6) .
C43 C42 C41 119.4(6) .
N7 C43 C42 123.0(6) .
N8 C44 C45 123.7(10) .
C44 C45 C46 120.4(10) .
C45' C44' N8 119.8(13) .
C44' C45' C46 116.6(13) .
C47 C46 C45 111.9(7) .
C47 C46 C41 122.6(6) .
C45 C46 C41 123.6(7) .
C47 C46 C45' 114.5(8) .
C41 C46 C45' 115.4(8) .
C46 C47 C48 121.1(6) .
N8 C48 C47 123.0(6) .
C50 C49 C53 107.4(5) .
C50 C49 C54 125.4(5) .
C53 C49 C54 127.0(5) .
C50 C49 Rh1 71.4(3) .
C53 C49 Rh1 71.6(3) .
C54 C49 Rh1 127.0(4) .
C51 C50 C49 108.6(5) .
C51 C50 C55 126.8(5) .
C49 C50 C55 124.6(5) .
C51 C50 Rh1 70.4(3) .
C49 C50 Rh1 69.4(3) .
C55 C50 Rh1 125.6(4) .
C50 C51 C52 107.9(5) .
C50 C51 C56 127.8(5) .
C52 C51 C56 124.3(5) .
C50 C51 Rh1 71.0(3) .
C52 C51 Rh1 69.8(3) .
C56 C51 Rh1 126.8(4) .
C53 C52 C51 107.7(5) .
C53 C52 C57 127.0(6) .
C51 C52 C57 125.3(5) .
C53 C52 Rh1 71.5(3) .
C51 C52 Rh1 70.6(3) .
C57 C52 Rh1 124.5(4) .
C52 C53 C49 108.3(5) .
C52 C53 C58 125.8(6) .
C49 C53 C58 125.9(6) .
C52 C53 Rh1 69.7(3) .
C49 C53 Rh1 69.2(3) .
C58 C53 Rh1 125.8(4) .
C63 C59 C60 108.9(5) .
C63 C59 C64 123.9(6) .
C60 C59 C64 127.0(5) .
C63 C59 Rh2 71.8(3) .
C60 C59 Rh2 71.3(3) .
C64 C59 Rh2 125.6(4) .
C61 C60 C59 107.2(5) .
C61 C60 C65 125.6(6) .
C59 C60 C65 127.2(5) .
C61 C60 Rh2 69.3(3) .
C59 C60 Rh2 69.3(3) .
C65 C60 Rh2 125.5(4) .
C60 C61 C62 108.4(5) .
C60 C61 C66 125.6(6) .
C62 C61 C66 125.9(5) .
C60 C61 Rh2 71.7(3) .
C62 C61 Rh2 71.3(3) .
C66 C61 Rh2 125.6(4) .
C63 C62 C61 108.4(5) .
C63 C62 C67 125.9(5) .
C61 C62 C67 125.7(5) .
C63 C62 Rh2 71.1(3) .
C61 C62 Rh2 69.3(3) .
C67 C62 Rh2 123.5(4) .
C62 C63 C59 107.0(5) .
C62 C63 C68 127.0(5) .
C59 C63 C68 125.9(5) .
C62 C63 Rh2 70.0(3) .
C59 C63 Rh2 69.0(3) .
C68 C63 Rh2 126.3(4) .
C70 C69 C73 108.3(5) .
C70 C69 C74 127.7(6) .
C73 C69 C74 124.0(6) .
C70 C69 Rh3 70.4(3) .
C73 C69 Rh3 69.5(3) .
C74 C69 Rh3 124.0(5) .
C69 C70 C71 108.4(5) .
C69 C70 C75 126.2(6) .
C71 C70 C75 125.4(6) .
C69 C70 Rh3 71.3(3) .
C71 C70 Rh3 69.0(3) .
C75 C70 Rh3 125.2(5) .
C100 C100 C98 122.0(9) 3
C100 C100 C94 119.7(11) 3
C98 C100 C94 118.3(9) .
C72 C71 C70 107.4(5) .
C72 C71 C76 127.3(6) .
C70 C71 C76 125.1(6) .
C72 C71 Rh3 71.6(3) .
C70 C71 Rh3 71.0(3) .
C76 C71 Rh3 126.9(4) .
C73 C72 C71 108.2(5) .
C73 C72 C77 125.9(6) .
C71 C72 C77 125.9(6) .
C73 C72 Rh3 69.9(3) .
C71 C72 Rh3 69.1(3) .
C77 C72 Rh3 125.2(4) .
C72 C73 C69 107.7(5) .
C72 C73 C78 125.4(6) .
C69 C73 C78 126.5(6) .
C72 C73 Rh3 71.0(3) .
C69 C73 Rh3 70.9(3) .
C78 C73 Rh3 128.8(4) .
F6 C90 F5 107.9(9) .
F6 C90 F4 104.5(8) .
F5 C90 F4 105.5(8) .
F6 C90 S2 113.8(7) .
F5 C90 S2 114.0(6) .
F4 C90 S2 110.4(6) .
C80 C79 C83 107.4(5) .
C80 C79 C84 128.2(7) .
C83 C79 C84 124.4(7) .
C80 C79 Rh4 72.5(4) .
C83 C79 Rh4 70.0(3) .
C84 C79 Rh4 124.0(5) .
C79 C80 C81 109.2(6) .
C79 C80 C85 127.1(7) .
C81 C80 C85 123.6(7) .
C79 C80 Rh4 69.3(4) .
C81 C80 Rh4 70.3(4) .
C85 C80 Rh4 123.4(5) .
C82 C81 C80 107.3(6) .
C82 C81 C86 126.9(7) .
C80 C81 C86 125.6(7) .
C82 C81 Rh4 69.9(4) .
C80 C81 Rh4 70.7(4) .
C86 C81 Rh4 128.5(5) .
C81 C82 C83 108.4(6) .
C81 C82 C87 128.7(8) .
C83 C82 C87 122.9(8) .
C81 C82 Rh4 71.5(4) .
C83 C82 Rh4 69.9(3) .
C87 C82 Rh4 126.0(5) .
C82 C83 C79 107.6(6) .
C82 C83 C88 127.7(7) .
C79 C83 C88 124.6(7) .
C82 C83 Rh4 70.9(4) .
C79 C83 Rh4 70.0(3) .
C88 C83 Rh4 122.2(5) .
F3 C89 F2 105.6(12) .
F3 C89 F1 108.6(13) .
F2 C89 F1 106.3(11) .
F3 C89 S1 110.3(9) .
F2 C89 S1 112.2(11) .
F1 C89 S1 113.5(8) .
C95 C94 C100 119.5(9) .
C95 C94 C93 123.0(8) .
C100 C94 C93 117.4(9) .
C99 C93 C94 122.6(8) 3
C97 C98 C100 121.5(9) .
C97 C98 C99 122.4(11) .
C100 C98 C99 116.1(10) .
C93 C99 C98 122.1(10) 3
C94 C95 C96 120.1(10) .
F9 C91 F8 107.1(10) .
F9 C91 F7 101.7(10) .
F8 C91 F7 105.5(11) .
F9 C91 S3 112.1(9) .
F8 C91 S3 115.4(10) .
F7 C91 S3 113.8(7) .
C98 C97 C96 118.3(11) .
C95 C96 C97 122.2(13) .
F12 C92 F11 126(2) .
F12 C92 F10 98.1(19) .
F11 C92 F10 106.4(19) .
F12 C92 S4 100.7(17) .
F11 C92 S4 116.0(18) .
F10 C92 S4 107.6(13) .
O15 S1 O13 116.2(4) .
O15 S1 O14 114.6(4) .
O13 S1 O14 113.5(5) .
O15 S1 C89 103.1(5) .
O13 S1 C89 105.7(5) .
O14 S1 C89 101.5(6) .
O18 S2 O17 111.9(6) .
O18 S2 O16 111.7(6) .
O17 S2 O16 120.3(5) .
O18 S2 C90 104.6(5) .
O17 S2 C90 103.0(4) .
O16 S2 C90 103.4(4) .
O21 S3 O19 120.8(8) .
O21 S3 O20 111.3(9) .
O19 S3 O20 109.6(5) .
O21 S3 C91 107.3(6) .
O19 S3 C91 105.4(6) .
O20 S3 C91 100.2(6) .
O23 S4 O22 127.4(8) .
O23 S4 O24 99.8(19) .
O22 S4 O24 101.8(17) .
O23 S4 C92 107.2(10) .
O22 S4 C92 109.3(9) .
O24 S4 C92 110.1(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O2 2.090(4) .
Rh1 N5 2.111(4) .
Rh1 O1 2.123(4) .
Rh1 C49 2.129(5) .
Rh1 C52 2.137(5) .
Rh1 C51 2.148(5) .
Rh1 C50 2.156(5) .
Rh1 C53 2.161(6) .
Rh2 O5 2.084(4) .
Rh2 N7 2.113(4) .
Rh2 O4 2.116(4) .
Rh2 C61 2.118(5) .
Rh2 C59 2.123(5) .
Rh2 C62 2.145(5) .
Rh2 C60 2.149(5) .
Rh2 C63 2.160(5) .
Rh3 O8 2.090(4) .
Rh3 C71 2.115(5) .
Rh3 N6 2.116(4) .
Rh3 O7 2.126(4) .
Rh3 C73 2.134(6) .
Rh3 C70 2.142(5) .
Rh3 C72 2.148(5) .
Rh3 C69 2.153(6) .
Rh4 O11 2.090(4) .
Rh4 C79 2.111(6) .
Rh4 C83 2.112(6) .
Rh4 N8 2.119(5) .
Rh4 C82 2.125(6) .
Rh4 O10 2.134(4) .
Rh4 C81 2.146(6) .
Rh4 C80 2.151(6) .
N1 C11 1.349(6) .
N1 O2 1.369(5) .
N1 C12 1.424(7) .
N2 C13 1.362(7) .
N2 O5 1.370(5) .
N2 C14 1.407(7) .
N3 C25 1.357(7) .
N3 O8 1.360(5) .
N3 C26 1.418(7) .
N4 C27 1.357(7) .
N4 O11 1.369(5) .
N4 C28 1.411(7) .
N5 C33 1.333(7) .
N5 C29 1.350(7) .
N6 C38 1.319(8) .
N6 C34 1.325(7) .
N7 C43 1.333(7) .
N7 C39 1.369(7) .
N8 C48 1.316(8) .
N8 C44 1.320(12) .
N8 C44' 1.451(14) .
O1 C11 1.264(6) .
O3 C12 1.206(7) .
O4 C13 1.259(6) .
O6 C14 1.214(7) .
O7 C25 1.247(6) .
O9 C26 1.200(6) .
O10 C27 1.252(7) .
O12 C28 1.210(7) .
C1 C10 1.380(7) .
C1 C2 1.422(7) .
C1 C11 1.470(7) .
C2 C7 1.402(7) .
C2 C3 1.409(7) .
C3 C4 1.361(7) .
C3 C12 1.480(7) .
C4 C5 1.418(8) .
C5 C6 1.386(7) .
C6 C7 1.399(7) .
C6 C14 1.486(7) .
C7 C8 1.407(7) .
C8 C9 1.389(7) .
C8 C13 1.462(7) .
C9 C10 1.399(8) .
C15 C24 1.378(8) .
C15 C16 1.406(7) .
C15 C25 1.473(7) .
C16 C21 1.410(7) .
C16 C17 1.411(7) .
C17 C18 1.382(7) .
C17 C26 1.491(7) .
C18 C19 1.404(7) .
C19 C20 1.382(7) .
C20 C21 1.399(7) .
C20 C28 1.483(7) .
C21 C22 1.421(7) .
C22 C23 1.380(8) .
C22 C27 1.468(7) .
C23 C24 1.384(8) .
C29 C30 1.367(8) .
C30 C31 1.407(8) .
C31 C32 1.378(8) .
C31 C36 1.484(7) .
C32 C33 1.391(8) .
C34 C35 1.381(8) .
C35 C36 1.375(8) .
C36 C37 1.399(9) .
C37 C38 1.379(9) .
C39 C40 1.377(9) .
C40 C41 1.381(9) .
C41 C42 1.394(9) .
C41 C46 1.480(8) .
C42 C43 1.385(9) .
C44 C45 1.365(16) .
C45 C46 1.373(13) .
C44' C45' 1.39(2) .
C45' C46 1.503(16) .
C46 C47 1.349(9) .
C47 C48 1.380(8) .
C49 C50 1.440(7) .
C49 C53 1.441(9) .
C49 C54 1.473(8) .
C50 C51 1.419(7) .
C50 C55 1.495(8) .
C51 C52 1.452(8) .
C51 C56 1.480(7) .
C52 C53 1.426(8) .
C52 C57 1.486(9) .
C53 C58 1.501(8) .
C59 C63 1.435(7) .
C59 C60 1.440(8) .
C59 C64 1.505(8) .
C60 C61 1.425(8) .
C60 C65 1.489(8) .
C61 C62 1.439(8) .
C61 C66 1.495(9) .
C62 C63 1.432(8) .
C62 C67 1.503(7) .
C63 C68 1.479(8) .
C69 C70 1.408(9) .
C69 C73 1.453(8) .
C69 C74 1.487(9) .
C70 C71 1.458(8) .
C70 C75 1.489(8) .
C100 C100 1.412(18) 3
C100 C98 1.418(13) .
C100 C94 1.437(10) .
C71 C72 1.436(9) .
C71 C76 1.486(9) .
C72 C73 1.434(9) .
C72 C77 1.482(8) .
C73 C78 1.499(9) .
C90 F6 1.269(9) .
C90 F5 1.297(9) .
C90 F4 1.355(11) .
C90 S2 1.797(8) .
C79 C80 1.395(9) .
C79 C83 1.445(9) .
C79 C84 1.511(9) .
C80 C81 1.435(9) .
C80 C85 1.508(10) .
C81 C82 1.413(10) .
C81 C86 1.515(10) .
C82 C83 1.423(10) .
C82 C87 1.488(10) .
C83 C88 1.501(10) .
C89 F3 1.306(14) .
C89 F2 1.318(13) .
C89 F1 1.344(11) .
C89 S1 1.770(13) .
C101 O25 1.380(10) .
C94 C95 1.346(14) .
C94 C93 1.439(13) .
C93 C99 1.319(14) 3
C98 C97 1.317(14) .
C98 C99 1.470(13) .
C99 C93 1.319(14) 3
C95 C96 1.356(16) .
C91 F9 1.308(13) .
C91 F8 1.311(13) .
C91 F7 1.355(12) .
C91 S3 1.733(11) .
C97 C96 1.424(14) .
C102 O26 1.419(14) .
C92 F12 1.281(17) .
C92 F11 1.359(17) .
C92 F10 1.394(14) .
C92 S4 1.782(14) .
O13 S1 1.434(6) .
O14 S1 1.469(8) .
O15 S1 1.413(6) .
O16 S2 1.407(6) .
O17 S2 1.401(7) .
O18 S2 1.392(8) .
O19 S3 1.391(8) .
O20 S3 1.470(9) .
O21 S3 1.303(8) .
O22 S4 1.370(10) .
O23 S4 1.369(10) .
O24 S4 1.533(19) .
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_4
C11 N1 O2 Rh1 2.4(5) . .
C12 N1 O2 Rh1 -179.1(4) . .
C13 N2 O5 Rh2 -1.2(5) . .
C14 N2 O5 Rh2 -178.5(4) . .
C25 N3 O8 Rh3 6.0(5) . .
C26 N3 O8 Rh3 -170.2(3) . .
C27 N4 O11 Rh4 -6.0(5) . .
C28 N4 O11 Rh4 170.5(4) . .
C10 C1 C2 C7 0.3(8) . .
C11 C1 C2 C7 -179.7(5) . .
C10 C1 C2 C3 179.9(5) . .
C11 C1 C2 C3 -0.1(7) . .
C7 C2 C3 C4 -1.2(8) . .
C1 C2 C3 C4 179.3(5) . .
C7 C2 C3 C12 177.6(5) . .
C1 C2 C3 C12 -2.0(7) . .
C2 C3 C4 C5 1.0(8) . .
C12 C3 C4 C5 -177.8(5) . .
C3 C4 C5 C6 0.0(8) . .
C4 C5 C6 C7 -0.9(8) . .
C4 C5 C6 C14 177.0(5) . .
C5 C6 C7 C2 0.6(8) . .
C14 C6 C7 C2 -177.2(5) . .
C5 C6 C7 C8 179.8(5) . .
C14 C6 C7 C8 1.9(8) . .
C3 C2 C7 C6 0.4(7) . .
C1 C2 C7 C6 179.9(5) . .
C3 C2 C7 C8 -178.7(5) . .
C1 C2 C7 C8 0.8(7) . .
C6 C7 C8 C9 -179.9(5) . .
C2 C7 C8 C9 -0.8(8) . .
C6 C7 C8 C13 -0.6(8) . .
C2 C7 C8 C13 178.5(5) . .
C7 C8 C9 C10 -0.3(9) . .
C13 C8 C9 C10 -179.6(5) . .
C2 C1 C10 C9 -1.4(9) . .
C11 C1 C10 C9 178.6(5) . .
C8 C9 C10 C1 1.4(9) . .
Rh1 O1 C11 N1 2.1(6) . .
Rh1 O1 C11 C1 -178.1(4) . .
O2 N1 C11 O1 -3.1(7) . .
C12 N1 C11 O1 178.5(5) . .
O2 N1 C11 C1 177.0(4) . .
C12 N1 C11 C1 -1.3(8) . .
C10 C1 C11 O1 2.0(8) . .
C2 C1 C11 O1 -178.0(5) . .
C10 C1 C11 N1 -178.2(5) . .
C2 C1 C11 N1 1.8(7) . .
C11 N1 C12 O3 177.0(6) . .
O2 N1 C12 O3 -1.4(8) . .
C11 N1 C12 C3 -0.8(8) . .
O2 N1 C12 C3 -179.2(4) . .
C4 C3 C12 O3 3.6(9) . .
C2 C3 C12 O3 -175.2(6) . .
C4 C3 C12 N1 -178.8(5) . .
C2 C3 C12 N1 2.4(7) . .
Rh2 O4 C13 N2 -3.3(6) . .
Rh2 O4 C13 C8 176.4(4) . .
O5 N2 C13 O4 3.1(7) . .
C14 N2 C13 O4 -179.8(5) . .
O5 N2 C13 C8 -176.6(4) . .
C14 N2 C13 C8 0.5(8) . .
C9 C8 C13 O4 -1.0(8) . .
C7 C8 C13 O4 179.7(5) . .
C9 C8 C13 N2 178.7(5) . .
C7 C8 C13 N2 -0.6(8) . .
C13 N2 C14 O6 -178.6(6) . .
O5 N2 C14 O6 -1.5(8) . .
C13 N2 C14 C6 0.8(8) . .
O5 N2 C14 C6 177.9(4) . .
C5 C6 C14 O6 -0.5(9) . .
C7 C6 C14 O6 177.4(6) . .
C5 C6 C14 N2 -179.9(5) . .
C7 C6 C14 N2 -2.0(7) . .
C24 C15 C16 C21 -3.7(8) . .
C25 C15 C16 C21 175.3(5) . .
C24 C15 C16 C17 177.3(6) . .
C25 C15 C16 C17 -3.7(8) . .
C15 C16 C17 C18 179.7(5) . .
C21 C16 C17 C18 0.7(8) . .
C15 C16 C17 C26 0.0(8) . .
C21 C16 C17 C26 -179.0(5) . .
C16 C17 C18 C19 -3.0(8) . .
C26 C17 C18 C19 176.7(5) . .
C17 C18 C19 C20 2.6(8) . .
C18 C19 C20 C21 0.2(8) . .
C18 C19 C20 C28 -177.1(5) . .
C19 C20 C21 C16 -2.5(8) . .
C28 C20 C21 C16 174.8(5) . .
C19 C20 C21 C22 180.0(5) . .
C28 C20 C21 C22 -2.7(8) . .
C15 C16 C21 C20 -177.0(5) . .
C17 C16 C21 C20 2.1(8) . .
C15 C16 C21 C22 0.6(8) . .
C17 C16 C21 C22 179.7(5) . .
C20 C21 C22 C23 179.9(6) . .
C16 C21 C22 C23 2.4(8) . .
C20 C21 C22 C27 1.9(8) . .
C16 C21 C22 C27 -175.7(5) . .
C21 C22 C23 C24 -2.3(10) . .
C27 C22 C23 C24 175.7(6) . .
C16 C15 C24 C23 3.8(10) . .
C25 C15 C24 C23 -175.1(6) . .
C22 C23 C24 C15 -0.8(10) . .
Rh3 O7 C25 N3 -8.0(7) . .
Rh3 O7 C25 C15 170.6(4) . .
O8 N3 C25 O7 1.4(8) . .
C26 N3 C25 O7 177.3(5) . .
O8 N3 C25 C15 -177.2(5) . .
C26 N3 C25 C15 -1.3(8) . .
C24 C15 C25 O7 4.8(9) . .
C16 C15 C25 O7 -174.2(5) . .
C24 C15 C25 N3 -176.6(6) . .
C16 C15 C25 N3 4.4(8) . .
C25 N3 C26 O9 176.5(5) . .
O8 N3 C26 O9 -7.6(7) . .
C25 N3 C26 C17 -2.3(7) . .
O8 N3 C26 C17 173.6(4) . .
C18 C17 C26 O9 4.5(8) . .
C16 C17 C26 O9 -175.8(5) . .
C18 C17 C26 N3 -176.7(5) . .
C16 C17 C26 N3 3.0(7) . .
Rh4 O10 C27 N4 5.2(7) . .
Rh4 O10 C27 C22 -171.5(4) . .
O11 N4 C27 O10 0.5(8) . .
C28 N4 C27 O10 -175.6(5) . .
O11 N4 C27 C22 177.3(5) . .
C28 N4 C27 C22 1.2(8) . .
C23 C22 C27 O10 -2.3(9) . .
C21 C22 C27 O10 175.8(5) . .
C23 C22 C27 N4 -179.1(6) . .
C21 C22 C27 N4 -1.0(8) . .
C27 N4 C28 O12 177.2(6) . .
O11 N4 C28 O12 0.9(8) . .
C27 N4 C28 C20 -1.9(8) . .
O11 N4 C28 C20 -178.2(4) . .
C19 C20 C28 O12 0.9(9) . .
C21 C20 C28 O12 -176.5(6) . .
C19 C20 C28 N4 180.0(5) . .
C21 C20 C28 N4 2.6(7) . .
C33 N5 C29 C30 -0.1(10) . .
Rh1 N5 C29 C30 -171.0(5) . .
N5 C29 C30 C31 -1.9(10) . .
C29 C30 C31 C32 1.8(9) . .
C29 C30 C31 C36 -177.2(6) . .
C30 C31 C32 C33 0.1(9) . .
C36 C31 C32 C33 179.1(6) . .
C29 N5 C33 C32 2.1(9) . .
Rh1 N5 C33 C32 173.1(5) . .
C31 C32 C33 N5 -2.1(10) . .
C38 N6 C34 C35 -3.0(9) . .
Rh3 N6 C34 C35 175.2(5) . .
N6 C34 C35 C36 0.5(9) . .
C34 C35 C36 C37 3.2(9) . .
C34 C35 C36 C31 -171.3(5) . .
C32 C31 C36 C35 -9.0(9) . .
C30 C31 C36 C35 170.0(6) . .
C32 C31 C36 C37 176.8(7) . .
C30 C31 C36 C37 -4.2(9) . .
C35 C36 C37 C38 -4.4(11) . .
C31 C36 C37 C38 170.1(7) . .
C34 N6 C38 C37 1.6(11) . .
Rh3 N6 C38 C37 -176.6(7) . .
C36 C37 C38 N6 2.1(13) . .
C43 N7 C39 C40 -1.5(9) . .
Rh2 N7 C39 C40 170.9(5) . .
N7 C39 C40 C41 1.7(10) . .
C39 C40 C41 C42 -1.9(10) . .
C39 C40 C41 C46 176.1(6) . .
C40 C41 C42 C43 2.0(11) . .
C46 C41 C42 C43 -176.1(7) . .
C39 N7 C43 C42 1.6(10) . .
Rh2 N7 C43 C42 -170.9(6) . .
C41 C42 C43 N7 -1.9(12) . .
C48 N8 C44 C45 -22.3(19) . .
C44' N8 C44 C45 82.4(19) . .
Rh4 N8 C44 C45 173.1(12) . .
N8 C44 C45 C46 1(3) . .
C48 N8 C44' C45' 18(2) . .
C44 N8 C44' C45' -76.3(19) . .
Rh4 N8 C44' C45' 171.2(15) . .
N8 C44' C45' C46 6(3) . .
C44 C45 C46 C47 21.2(19) . .
C44 C45 C46 C41 -173.9(12) . .
C44 C45 C46 C45' -81.7(17) . .
C40 C41 C46 C47 -164.3(7) . .
C42 C41 C46 C47 13.7(11) . .
C40 C41 C46 C45 32.4(14) . .
C42 C41 C46 C45 -149.6(11) . .
C40 C41 C46 C45' -16.2(13) . .
C42 C41 C46 C45' 161.8(11) . .
C44' C45' C46 C47 -27(2) . .
C44' C45' C46 C45 69.0(17) . .
C44' C45' C46 C41 -178.1(15) . .
C45 C46 C47 C48 -21.4(13) . .
C41 C46 C47 C48 173.6(7) . .
C45' C46 C47 C48 25.2(13) . .
C44 N8 C48 C47 22.1(12) . .
C44' N8 C48 C47 -22.2(14) . .
Rh4 N8 C48 C47 -173.3(6) . .
C46 C47 C48 N8 -0.2(12) . .
C53 C49 C50 C51 -3.3(6) . .
C54 C49 C50 C51 -177.6(5) . .
Rh1 C49 C50 C51 59.7(3) . .
C53 C49 C50 C55 177.3(5) . .
C54 C49 C50 C55 2.9(8) . .
Rh1 C49 C50 C55 -119.8(5) . .
C53 C49 C50 Rh1 -63.0(4) . .
C54 C49 C50 Rh1 122.7(5) . .
C49 C50 C51 C52 1.4(6) . .
C55 C50 C51 C52 -179.2(5) . .
Rh1 C50 C51 C52 60.4(3) . .
C49 C50 C51 C56 178.7(5) . .
C55 C50 C51 C56 -1.9(9) . .
Rh1 C50 C51 C56 -122.3(6) . .
C49 C50 C51 Rh1 -59.0(3) . .
C55 C50 C51 Rh1 120.4(5) . .
C50 C51 C52 C53 1.1(6) . .
C56 C51 C52 C53 -176.3(5) . .
Rh1 C51 C52 C53 62.3(4) . .
C50 C51 C52 C57 179.7(5) . .
C56 C51 C52 C57 2.3(9) . .
Rh1 C51 C52 C57 -119.1(6) . .
C50 C51 C52 Rh1 -61.2(3) . .
C56 C51 C52 Rh1 121.4(5) . .
C51 C52 C53 C49 -3.1(6) . .
C57 C52 C53 C49 178.3(6) . .
Rh1 C52 C53 C49 58.5(4) . .
C51 C52 C53 C58 178.2(6) . .
C57 C52 C53 C58 -0.3(10) . .
Rh1 C52 C53 C58 -120.1(6) . .
C51 C52 C53 Rh1 -61.7(4) . .
C57 C52 C53 Rh1 119.8(6) . .
C50 C49 C53 C52 4.0(6) . .
C54 C49 C53 C52 178.2(5) . .
Rh1 C49 C53 C52 -58.9(4) . .
C50 C49 C53 C58 -177.4(6) . .
C54 C49 C53 C58 -3.2(9) . .
Rh1 C49 C53 C58 119.8(6) . .
C50 C49 C53 Rh1 62.8(3) . .
C54 C49 C53 Rh1 -122.9(6) . .
C63 C59 C60 C61 -3.1(6) . .
C64 C59 C60 C61 -179.8(5) . .
Rh2 C59 C60 C61 59.2(4) . .
C63 C59 C60 C65 178.2(5) . .
C64 C59 C60 C65 1.5(9) . .
Rh2 C59 C60 C65 -119.5(6) . .
C63 C59 C60 Rh2 -62.3(3) . .
C64 C59 C60 Rh2 120.9(5) . .
C59 C60 C61 C62 3.0(6) . .
C65 C60 C61 C62 -178.3(5) . .
Rh2 C60 C61 C62 62.2(3) . .
C59 C60 C61 C66 179.7(5) . .
C65 C60 C61 C66 -1.6(9) . .
Rh2 C60 C61 C66 -121.1(6) . .
C59 C60 C61 Rh2 -59.2(4) . .
C65 C60 C61 Rh2 119.5(6) . .
C60 C61 C62 C63 -1.8(6) . .
C66 C61 C62 C63 -178.5(5) . .
Rh2 C61 C62 C63 60.7(3) . .
C60 C61 C62 C67 -179.5(5) . .
C66 C61 C62 C67 3.8(9) . .
Rh2 C61 C62 C67 -117.1(5) . .
C60 C61 C62 Rh2 -62.4(4) . .
C66 C61 C62 Rh2 120.9(6) . .
C61 C62 C63 C59 -0.2(5) . .
C67 C62 C63 C59 177.6(5) . .
Rh2 C62 C63 C59 59.3(3) . .
C61 C62 C63 C68 179.6(5) . .
C67 C62 C63 C68 -2.7(8) . .
Rh2 C62 C63 C68 -120.9(5) . .
C61 C62 C63 Rh2 -59.5(3) . .
C67 C62 C63 Rh2 118.3(5) . .
C60 C59 C63 C62 2.0(6) . .
C64 C59 C63 C62 178.9(5) . .
Rh2 C59 C63 C62 -60.0(3) . .
C60 C59 C63 C68 -177.7(5) . .
C64 C59 C63 C68 -0.8(8) . .
Rh2 C59 C63 C68 120.3(5) . .
C60 C59 C63 Rh2 62.0(4) . .
C64 C59 C63 Rh2 -121.2(5) . .
C73 C69 C70 C71 -0.1(6) . .
C74 C69 C70 C71 177.7(6) . .
Rh3 C69 C70 C71 59.3(4) . .
C73 C69 C70 C75 -179.8(6) . .
C74 C69 C70 C75 -2.0(10) . .
Rh3 C69 C70 C75 -120.4(6) . .
C73 C69 C70 Rh3 -59.4(4) . .
C74 C69 C70 Rh3 118.4(6) . .
C69 C70 C71 C72 2.0(6) . .
C75 C70 C71 C72 -178.3(6) . .
Rh3 C70 C71 C72 62.7(4) . .
C69 C70 C71 C76 177.0(5) . .
C75 C70 C71 C76 -3.4(9) . .
Rh3 C70 C71 C76 -122.3(6) . .
C69 C70 C71 Rh3 -60.7(4) . .
C75 C70 C71 Rh3 119.0(6) . .
C70 C71 C72 C73 -3.2(6) . .
C76 C71 C72 C73 -178.0(5) . .
Rh3 C71 C72 C73 59.1(4) . .
C70 C71 C72 C77 178.6(6) . .
C76 C71 C72 C77 3.8(9) . .
Rh3 C71 C72 C77 -119.1(6) . .
C70 C71 C72 Rh3 -62.3(4) . .
C76 C71 C72 Rh3 122.9(6) . .
C71 C72 C73 C69 3.1(6) . .
C77 C72 C73 C69 -178.7(6) . .
Rh3 C72 C73 C69 61.8(4) . .
C71 C72 C73 C78 176.7(6) . .
C77 C72 C73 C78 -5.1(9) . .
Rh3 C72 C73 C78 -124.7(6) . .
C71 C72 C73 Rh3 -58.6(4) . .
C77 C72 C73 Rh3 119.6(6) . .
C70 C69 C73 C72 -1.9(6) . .
C74 C69 C73 C72 -179.7(6) . .
Rh3 C69 C73 C72 -61.8(4) . .
C70 C69 C73 C78 -175.3(6) . .
C74 C69 C73 C78 6.8(10) . .
Rh3 C69 C73 C78 124.7(6) . .
C70 C69 C73 Rh3 60.0(4) . .
C74 C69 C73 Rh3 -117.9(6) . .
C83 C79 C80 C81 -2.6(7) . .
C84 C79 C80 C81 179.0(7) . .
Rh4 C79 C80 C81 59.1(4) . .
C83 C79 C80 C85 -178.6(7) . .
C84 C79 C80 C85 3.0(11) . .
Rh4 C79 C80 C85 -116.9(7) . .
C83 C79 C80 Rh4 -61.7(4) . .
C84 C79 C80 Rh4 119.9(7) . .
C79 C80 C81 C82 2.1(7) . .
C85 C80 C81 C82 178.2(6) . .
Rh4 C80 C81 C82 60.6(4) . .
C79 C80 C81 C86 177.4(6) . .
C85 C80 C81 C86 -6.5(11) . .
Rh4 C80 C81 C86 -124.1(7) . .
C79 C80 C81 Rh4 -58.6(4) . .
C85 C80 C81 Rh4 117.6(7) . .
C80 C81 C82 C83 -0.7(7) . .
C86 C81 C82 C83 -176.0(6) . .
Rh4 C81 C82 C83 60.4(4) . .
C80 C81 C82 C87 177.2(7) . .
C86 C81 C82 C87 2.0(12) . .
Rh4 C81 C82 C87 -121.7(8) . .
C80 C81 C82 Rh4 -61.1(4) . .
C86 C81 C82 Rh4 123.6(7) . .
C81 C82 C83 C79 -0.8(7) . .
C87 C82 C83 C79 -178.9(6) . .
Rh4 C82 C83 C79 60.6(4) . .
C81 C82 C83 C88 -177.9(7) . .
C87 C82 C83 C88 4.1(11) . .
Rh4 C82 C83 C88 -116.5(7) . .
C81 C82 C83 Rh4 -61.4(4) . .
C87 C82 C83 Rh4 120.5(7) . .
C80 C79 C83 C82 2.1(7) . .
C84 C79 C83 C82 -179.4(6) . .
Rh4 C79 C83 C82 -61.2(4) . .
C80 C79 C83 C88 179.3(6) . .
C84 C79 C83 C88 -2.2(10) . .
Rh4 C79 C83 C88 116.0(7) . .
C80 C79 C83 Rh4 63.3(4) . .
C84 C79 C83 Rh4 -118.2(6) . .
C100 C100 C94 C95 -179.0(9) 3 .
C98 C100 C94 C95 -0.9(11) . .
C100 C100 C94 C93 1.7(12) 3 .
C98 C100 C94 C93 179.8(7) . .
C95 C94 C93 C99 179.5(9) . 3
C100 C94 C93 C99 -1.3(12) . 3
C100 C100 C98 C97 177.1(10) 3 .
C94 C100 C98 C97 -0.9(12) . .
C100 C100 C98 C99 -1.6(13) 3 .
C94 C100 C98 C99 -179.6(7) . .
C97 C98 C99 C93 -177.6(9) . 3
C100 C98 C99 C93 1.1(12) . 3
C100 C94 C95 C96 0.9(13) . .
C93 C94 C95 C96 -179.9(9) . .
C100 C98 C97 C96 2.7(15) . .
C99 C98 C97 C96 -178.7(9) . .
C94 C95 C96 C97 1.0(16) . .
C98 C97 C96 C95 -2.8(17) . .
F3 C89 S1 O15 -63.6(10) . .
F2 C89 S1 O15 179.1(9) . .
F1 C89 S1 O15 58.5(12) . .
F3 C89 S1 O13 58.9(10) . .
F2 C89 S1 O13 -58.5(11) . .
F1 C89 S1 O13 -179.1(10) . .
F3 C89 S1 O14 177.5(9) . .
F2 C89 S1 O14 60.1(11) . .
F1 C89 S1 O14 -60.5(12) . .
F6 C90 S2 O18 -170.8(9) . .
F5 C90 S2 O18 64.9(9) . .
F4 C90 S2 O18 -53.7(8) . .
F6 C90 S2 O17 72.1(9) . .
F5 C90 S2 O17 -52.2(9) . .
F4 C90 S2 O17 -170.8(7) . .
F6 C90 S2 O16 -53.8(9) . .
F5 C90 S2 O16 -178.1(8) . .
F4 C90 S2 O16 63.3(8) . .
F9 C91 S3 O21 -68.2(12) . .
F8 C91 S3 O21 168.8(12) . .
F7 C91 S3 O21 46.6(13) . .
F9 C91 S3 O19 61.7(10) . .
F8 C91 S3 O19 -61.3(11) . .
F7 C91 S3 O19 176.5(8) . .
F9 C91 S3 O20 175.4(9) . .
F8 C91 S3 O20 52.5(11) . .
F7 C91 S3 O20 -69.7(10) . .
F12 C92 S4 O23 -154.1(17) . .
F11 C92 S4 O23 67(2) . .
F10 C92 S4 O23 -51.9(18) . .
F12 C92 S4 O22 64.6(18) . .
F11 C92 S4 O22 -74(2) . .
F10 C92 S4 O22 166.7(13) . .
F12 C92 S4 O24 -46(2) . .
F11 C92 S4 O24 175(2) . .
F10 C92 S4 O24 56(2) . .
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 -0.117 0.357 0.563 424.3 49.9
2 0.117 0.643 0.437 423.7 52.6
3 0.035 0.552 0.100 11.5 0.2
4 0.071 0.206 0.111 7.0 0.2
5 0.384 0.142 1.063 422.2 53.1
6 0.155 0.139 0.560 9.7 -0.3
7 0.214 0.733 0.083 7.2 0.3
8 0.286 0.233 0.417 7.2 0.0
9 0.617 -0.143 0.937 423.7 51.5
10 0.345 0.639 0.939 9.7 -0.5
11 0.444 0.706 0.391 5.5 0.0
12 0.465 0.052 0.399 11.5 0.2
13 0.535 0.948 0.600 11.5 0.0
14 0.556 0.294 0.609 5.0 0.1
15 0.655 0.361 0.060 9.7 -0.5
16 0.714 0.767 0.583 7.2 0.4
17 0.786 0.267 0.917 7.2 0.5
18 0.845 0.861 0.439 9.7 -0.5
19 0.944 0.794 0.891 5.6 0.2
20 0.965 0.448 0.899 11.5 0.0
