#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:48:48 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/54/4125458.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_4125458
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            'C108 H118 F12 N8 O27 Rh4 S4'
_chemical_formula_weight         2727.98
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.1820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.736(3)
_cell_length_b                   14.9836(11)
_cell_length_c                   24.2513(18)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.17
_cell_volume                     13167.5(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 0.993
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.124
_exptl_absorpt_coefficient_mu    0.640
_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    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             5560
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 solvents (half of a diethyl ether molecule) which could not 
 be restrained properly. Therefore, SQUEEZE algorithm was 
 used to omit them. 
;
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         15003
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0526
_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)+(0.1050P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10039
_reflns_number_total             15003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11968_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4125454--4125461.cif.'
_cod_original_cell_volume        13167.6(17)
_cod_database_code               4125458
_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   0.862
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh1 Rh 0.39684(2) 0.59701(2) 0.64213(2) 0.02855(10) Uani 1 1 d . .
Rh2 Rh 0.28261(2) 1.23713(2) 0.38219(2) 0.02901(10) Uani 1 1 d . .
N1 N 0.40274(9) 0.7843(2) 0.66914(14) 0.0287(7) Uani 1 1 d . .
N2 N 0.32821(9) 1.1802(2) 0.50697(15) 0.0285(7) Uani 1 1 d . .
N3 N 0.44355(9) 0.6219(2) 0.62658(15) 0.0320(7) Uani 1 1 d . .
N4 N 0.66608(9) 0.7523(2) 0.61909(15) 0.0311(7) Uani 1 1 d . .
O1 O 0.37301(8) 0.70555(18) 0.58063(13) 0.0330(6) Uani 1 1 d . .
O2 O 0.41528(8) 0.70703(18) 0.70144(12) 0.0334(6) Uani 1 1 d . .
O3 O 0.42909(10) 0.8592(2) 0.76055(14) 0.0509(9) Uani 1 1 d . .
O4 O 0.30026(8) 1.10464(18) 0.41708(13) 0.0350(6) Uani 1 1 d . .
O5 O 0.31195(8) 1.25718(18) 0.47741(13) 0.0336(6) Uani 1 1 d . .
O6 O 0.35642(9) 1.26174(19) 0.59573(14) 0.0421(7) Uani 1 1 d . .
O7 O 0.29001(10) 0.8763(2) 0.70232(16) 0.0530(9) Uani 1 1 d . .
O8 O 0.33239(10) 0.8104(3) 0.6700(2) 0.0700(12) Uani 1 1 d . .
O9 O 0.30718(11) 0.9579(3) 0.63383(19) 0.0642(10) Uani 1 1 d . .
O10 O 0.41084(16) 0.5374(4) 0.4323(3) 0.147(3) Uani 1 1 d . U
O11 O 0.34912(14) 0.5249(4) 0.3515(3) 0.134(3) Uani 1 1 d . .
O12 O 0.3909(3) 0.6101(8) 0.3406(5) 0.240(5) Uani 1 1 d . .
S1 S 0.30297(3) 0.87295(9) 0.65667(6) 0.0461(3) Uani 1 1 d . .
S2 S 0.38042(4) 0.57299(11) 0.38462(7) 0.0650(4) Uani 1 1 d . .
F1 F 0.25688(11) 0.7427(3) 0.6034(2) 0.0873(11) Uani 1 1 d . .
F2 F 0.23483(11) 0.8723(3) 0.57170(19) 0.1049(15) Uani 1 1 d . .
F3 F 0.27344(14) 0.8155(3) 0.54406(18) 0.1123(15) Uani 1 1 d . .
F4 F 0.34399(18) 0.7226(4) 0.3680(3) 0.144(2) Uani 1 1 d . U
F5 F 0.3568(3) 0.6536(6) 0.4511(4) 0.225(5) Uani 1 1 d . U
F6 F 0.3983(2) 0.7253(4) 0.4421(3) 0.193(4) Uani 1 1 d . U
C1 C 0.36541(11) 0.8618(3) 0.57251(18) 0.0301(8) Uani 1 1 d . .
C2 C 0.37372(11) 0.9438(3) 0.60500(18) 0.0292(8) Uani 1 1 d . .
C3 C 0.39568(12) 0.9467(3) 0.67018(19) 0.0346(9) Uani 1 1 d . .
C4 C 0.40190(13) 1.0268(3) 0.7008(2) 0.0401(10) Uani 1 1 d . .
H4 H 0.4161 1.0283 0.7446 0.048 Uiso 1 1 calc R U
C5 C 0.38770(12) 1.1059(3) 0.66872(19) 0.0388(10) Uani 1 1 d . .
H5 H 0.3927 1.1610 0.6905 0.047 Uiso 1 1 calc R U
C6 C 0.36643(11) 1.1043(3) 0.60557(19) 0.0314(8) Uani 1 1 d . .
C7 C 0.35881(10) 1.0232(3) 0.57263(17) 0.0277(8) Uani 1 1 d . .
C8 C 0.33608(11) 1.0199(3) 0.50753(17) 0.0290(8) Uani 1 1 d . .
C9 C 0.32819(12) 0.9390(3) 0.47701(19) 0.0367(9) Uani 1 1 d . .
H9 H 0.3127 0.9370 0.4335 0.044 Uiso 1 1 calc R U
C10 C 0.34294(12) 0.8595(3) 0.50998(19) 0.0374(9) Uani 1 1 d . .
H10 H 0.3373 0.8040 0.4887 0.045 Uiso 1 1 calc R U
C11 C 0.38045(11) 0.7789(3) 0.60728(18) 0.0315(9) Uani 1 1 d . .
C12 C 0.41045(12) 0.8621(3) 0.70434(18) 0.0360(9) Uani 1 1 d . .
C13 C 0.32051(11) 1.1031(3) 0.47434(19) 0.0303(8) Uani 1 1 d . .
C14 C 0.35143(11) 1.1892(3) 0.57220(19) 0.0315(9) Uani 1 1 d . .
C15 C 0.44383(13) 0.5992(3) 0.5739(2) 0.0480(12) Uani 1 1 d . .
H15 H 0.4224 0.5724 0.5423 0.058 Uiso 1 1 calc R U
C16 C 0.47380(13) 0.6129(4) 0.5629(2) 0.0524(13) Uani 1 1 d . .
H16 H 0.4726 0.5963 0.5242 0.063 Uiso 1 1 calc R U
C17 C 0.50575(12) 0.6509(3) 0.60860(19) 0.0404(10) Uani 1 1 d . .
C18 C 0.50471(13) 0.6755(4) 0.6624(2) 0.0526(14) Uani 1 1 d . .
H18 H 0.5255 0.7034 0.6948 0.063 Uiso 1 1 calc R U
C19 C 0.47374(12) 0.6599(4) 0.6692(2) 0.0511(13) Uani 1 1 d . .
H19 H 0.4739 0.6775 0.7070 0.061 Uiso 1 1 calc R U
C20 C 0.53835(12) 0.6654(3) 0.5979(2) 0.0449(11) Uani 1 1 d . .
H20 H 0.5385 0.6381 0.5627 0.054 Uiso 1 1 calc R U
C21 C 0.56729(12) 0.7141(3) 0.6344(2) 0.0409(10) Uani 1 1 d . .
H21 H 0.5663 0.7431 0.6684 0.049 Uiso 1 1 calc R U
C22 C 0.65894(12) 0.7989(3) 0.6594(2) 0.0428(11) Uani 1 1 d . .
H22 H 0.6763 0.8420 0.6850 0.051 Uiso 1 1 calc R U
C23 C 0.62686(13) 0.7861(4) 0.6650(2) 0.0472(12) Uani 1 1 d . .
H23 H 0.6231 0.8184 0.6953 0.057 Uiso 1 1 calc R U
C24 C 0.60060(11) 0.7273(3) 0.62708(19) 0.0340(9) Uani 1 1 d . .
C25 C 0.60824(13) 0.6797(3) 0.5864(2) 0.0491(12) Uani 1 1 d . .
H25 H 0.5911 0.6366 0.5602 0.059 Uiso 1 1 calc R U
C26 C 0.64100(13) 0.6943(3) 0.5832(2) 0.0484(12) Uani 1 1 d . .
H26 H 0.6455 0.6611 0.5540 0.058 Uiso 1 1 calc R U
C27 C 0.39813(14) 0.4546(3) 0.6419(3) 0.0535(14) Uani 1 1 d . .
C28 C 0.40135(14) 0.4889(3) 0.7008(2) 0.0518(13) Uani 1 1 d . .
C29 C 0.36780(14) 0.5340(3) 0.6863(2) 0.0484(12) Uani 1 1 d . .
C30 C 0.34583(13) 0.5332(3) 0.6237(3) 0.0486(12) Uani 1 1 d . .
C31 C 0.36331(14) 0.4853(3) 0.5951(2) 0.0439(11) Uani 1 1 d . .
C32 C 0.4254(2) 0.3992(4) 0.6324(5) 0.116(3) Uani 1 1 d . U
H32A H 0.4188 0.3360 0.6307 0.174 Uiso 1 1 calc R U
H32B H 0.4501 0.4088 0.6668 0.174 Uiso 1 1 calc R U
H32C H 0.4254 0.4162 0.5933 0.174 Uiso 1 1 calc R U
C33 C 0.4334(2) 0.4692(6) 0.7625(3) 0.118(4) Uani 1 1 d . U
H33A H 0.4334 0.5110 0.7935 0.177 Uiso 1 1 calc R U
H33B H 0.4565 0.4756 0.7594 0.177 Uiso 1 1 calc R U
H33C H 0.4314 0.4080 0.7749 0.177 Uiso 1 1 calc R U
C34 C 0.3605(2) 0.5796(5) 0.7355(4) 0.092(2) Uani 1 1 d . .
H34A H 0.3490 0.6378 0.7201 0.137 Uiso 1 1 calc R U
H34B H 0.3839 0.5880 0.7731 0.137 Uiso 1 1 calc R U
H34C H 0.3439 0.5425 0.7451 0.137 Uiso 1 1 calc R U
C35 C 0.30885(16) 0.5781(5) 0.5923(4) 0.085(2) Uani 1 1 d . .
H35A H 0.2901 0.5391 0.5941 0.127 Uiso 1 1 calc R U
H35B H 0.3027 0.5900 0.5489 0.127 Uiso 1 1 calc R U
H35C H 0.3097 0.6345 0.6133 0.127 Uiso 1 1 calc R U
C36 C 0.3470(2) 0.4673(4) 0.5268(3) 0.093(3) Uani 1 1 d . .
H36A H 0.3337 0.4104 0.5173 0.139 Uiso 1 1 calc R U
H36B H 0.3668 0.4642 0.5145 0.139 Uiso 1 1 calc R U
H36C H 0.3299 0.5155 0.5040 0.139 Uiso 1 1 calc R U
C37 C 0.25318(11) 1.3548(3) 0.3410(2) 0.0363(9) Uani 1 1 d . .
C38 C 0.25088(12) 1.2956(3) 0.2926(2) 0.0401(10) Uani 1 1 d . .
C39 C 0.23432(12) 1.2154(3) 0.2977(2) 0.0425(10) Uani 1 1 d . .
C40 C 0.22433(12) 1.2250(3) 0.3460(2) 0.0430(11) Uani 1 1 d . .
C41 C 0.23532(11) 1.3102(3) 0.3730(2) 0.0373(10) Uani 1 1 d . .
C42 C 0.26870(14) 1.4467(3) 0.3534(3) 0.0495(12) Uani 1 1 d . .
H42A H 0.2898 1.4498 0.3444 0.074 Uiso 1 1 calc R U
H42B H 0.2768 1.4618 0.3970 0.074 Uiso 1 1 calc R U
H42C H 0.2497 1.4892 0.3269 0.074 Uiso 1 1 calc R U
C43 C 0.26420(16) 1.3182(4) 0.2463(2) 0.0615(15) Uani 1 1 d . .
H43A H 0.2706 1.2632 0.2315 0.092 Uiso 1 1 calc R U
H43B H 0.2860 1.3565 0.2657 0.092 Uiso 1 1 calc R U
H43C H 0.2447 1.3497 0.2112 0.092 Uiso 1 1 calc R U
C44 C 0.22763(16) 1.1329(4) 0.2565(3) 0.0671(16) Uani 1 1 d . .
H44A H 0.2359 1.0794 0.2825 0.101 Uiso 1 1 calc R U
H44B H 0.2415 1.1388 0.2326 0.101 Uiso 1 1 calc R U
H44C H 0.2012 1.1278 0.2280 0.101 Uiso 1 1 calc R U
C45 C 0.20455(16) 1.1541(4) 0.3652(4) 0.0737(19) Uani 1 1 d . .
H45A H 0.2045 1.1721 0.4040 0.111 Uiso 1 1 calc R U
H45B H 0.2174 1.0969 0.3712 0.111 Uiso 1 1 calc R U
H45C H 0.1791 1.1478 0.3327 0.111 Uiso 1 1 calc R U
C46 C 0.23239(14) 1.3489(3) 0.4274(2) 0.0478(12) Uani 1 1 d . .
H46A H 0.2215 1.3047 0.4440 0.072 Uiso 1 1 calc R U
H46B H 0.2167 1.4021 0.4143 0.072 Uiso 1 1 calc R U
H46C H 0.2570 1.3653 0.4595 0.072 Uiso 1 1 calc R U
C47 C 0.26542(18) 0.8234(4) 0.5910(3) 0.0678(16) Uani 1 1 d . .
C48 C 0.3686(3) 0.6725(7) 0.4097(4) 0.124(4) Uani 1 1 d . .
C49 C 0.5055(3) 0.3961(8) 0.5806(5) 0.129(4) Uani 1 1 d . .
H49A H 0.4855 0.4212 0.5430 0.193 Uiso 1 1 calc R U
H49B H 0.5292 0.4200 0.5860 0.193 Uiso 1 1 calc R U
H49C H 0.5019 0.4121 0.6166 0.193 Uiso 1 1 calc R U
C50 C 0.5056(3) 0.2979(9) 0.5750(5) 0.139(4) Uani 1 1 d . .
H50A H 0.5130 0.2806 0.5429 0.166 Uiso 1 1 calc R U
H50B H 0.5231 0.2709 0.6150 0.166 Uiso 1 1 calc R U
C51 C 0.4639(4) 0.1758(8) 0.5441(9) 0.201(7) Uani 1 1 d . .
H51A H 0.4840 0.1420 0.5777 0.242 Uiso 1 1 calc R U
H51B H 0.4651 0.1642 0.5048 0.242 Uiso 1 1 calc R U
C52 C 0.4267(3) 0.1469(8) 0.5382(7) 0.172(6) Uani 1 1 d . .
H52A H 0.4191 0.1882 0.5615 0.258 Uiso 1 1 calc R U
H52B H 0.4287 0.0865 0.5549 0.258 Uiso 1 1 calc R U
H52C H 0.4084 0.1474 0.4944 0.258 Uiso 1 1 calc R U
O13 O 0.46785(18) 0.2675(6) 0.5576(3) 0.128(2) Uani 1 1 d . .
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 C28 104.42(17) . .
O2 Rh1 O1 77.52(11) . .
C28 Rh1 O1 159.35(17) . .
O2 Rh1 C31 158.28(16) . .
C28 Rh1 C31 66.08(18) . .
O1 Rh1 C31 104.50(15) . .
O2 Rh1 C27 142.13(18) . .
C28 Rh1 C27 40.4(2) . .
O1 Rh1 C27 140.28(18) . .
C31 Rh1 C27 39.12(19) . .
O2 Rh1 N3 85.11(12) . .
C28 Rh1 N3 116.31(18) . .
O1 Rh1 N3 84.28(12) . .
C31 Rh1 N3 116.57(17) . .
C27 Rh1 N3 98.54(15) . .
O2 Rh1 C30 120.38(17) . .
C28 Rh1 C30 64.82(19) . .
O1 Rh1 C30 96.16(15) . .
C31 Rh1 C30 38.20(19) . .
C27 Rh1 C30 64.89(18) . .
N3 Rh1 C30 154.09(18) . .
O2 Rh1 C29 96.35(16) . .
C28 Rh1 C29 38.9(2) . .
O1 Rh1 C29 120.66(17) . .
C31 Rh1 C29 63.69(19) . .
C27 Rh1 C29 65.24(19) . .
N3 Rh1 C29 154.81(17) . .
C30 Rh1 C29 37.2(2) . .
O5 Rh2 C37 108.60(14) . .
O5 Rh2 N4 86.27(12) . 5_676
C37 Rh2 N4 106.40(15) . 5_676
O5 Rh2 C39 154.70(15) . .
C37 Rh2 C39 66.11(18) . .
N4 Rh2 C39 119.03(16) 5_676 .
O5 Rh2 C40 115.90(16) . .
C37 Rh2 C40 65.84(17) . .
N4 Rh2 C40 157.71(17) 5_676 .
C39 Rh2 C40 38.82(18) . .
O5 Rh2 C41 94.32(15) . .
C37 Rh2 C41 39.82(16) . .
N4 Rh2 C41 144.21(15) 5_676 .
C39 Rh2 C41 65.40(18) . .
C40 Rh2 C41 38.63(17) . .
O5 Rh2 C38 147.19(15) . .
C37 Rh2 C38 39.54(17) . .
N4 Rh2 C38 95.56(15) 5_676 .
C39 Rh2 C38 38.68(18) . .
C40 Rh2 C38 64.81(18) . .
C41 Rh2 C38 65.60(17) . .
O5 Rh2 O4 77.12(10) . .
C37 Rh2 O4 166.95(14) . .
N4 Rh2 O4 85.41(12) 5_676 .
C39 Rh2 O4 103.56(15) . .
C40 Rh2 O4 101.14(15) . .
C41 Rh2 O4 129.66(14) . .
C38 Rh2 O4 135.68(15) . .
C11 N1 O2 118.2(3) . .
C11 N1 C12 125.3(3) . .
O2 N1 C12 116.0(3) . .
C13 N2 O5 119.3(3) . .
C13 N2 C14 125.8(3) . .
O5 N2 C14 114.9(3) . .
C19 N3 C15 116.7(4) . .
C19 N3 Rh1 121.6(3) . .
C15 N3 Rh1 121.7(3) . .
C26 N4 C22 117.7(4) . .
C26 N4 Rh2 120.9(3) . 5_676
C22 N4 Rh2 121.3(3) . 5_676
C11 O1 Rh1 112.9(2) . .
N1 O2 Rh1 110.7(2) . .
C13 O4 Rh2 112.8(2) . .
N2 O5 Rh2 110.9(2) . .
O7 S1 O9 114.9(2) . .
O7 S1 O8 114.5(2) . .
O9 S1 O8 115.6(2) . .
O7 S1 C47 103.6(3) . .
O9 S1 C47 103.3(3) . .
O8 S1 C47 102.5(3) . .
O10 S2 O11 122.5(4) . .
O10 S2 O12 108.8(7) . .
O11 S2 O12 106.4(6) . .
O10 S2 C48 109.0(4) . .
O11 S2 C48 108.8(5) . .
O12 S2 C48 98.7(6) . .
C10 C1 C2 120.6(4) . .
C10 C1 C11 120.5(4) . .
C2 C1 C11 118.9(3) . .
C7 C2 C1 119.5(3) . .
C7 C2 C3 119.3(4) . .
C1 C2 C3 121.1(4) . .
C4 C3 C2 119.8(4) . .
C4 C3 C12 121.2(4) . .
C2 C3 C12 119.0(4) . .
C3 C4 C5 121.1(4) . .
C6 C5 C4 119.9(4) . .
C5 C6 C7 120.7(4) . .
C5 C6 C14 119.1(4) . .
C7 C6 C14 120.1(4) . .
C2 C7 C6 119.2(3) . .
C2 C7 C8 119.3(3) . .
C6 C7 C8 121.5(3) . .
C9 C8 C7 120.0(4) . .
C9 C8 C13 121.2(4) . .
C7 C8 C13 118.8(3) . .
C8 C9 C10 120.3(4) . .
C1 C10 C9 120.3(4) . .
O1 C11 N1 120.6(3) . .
O1 C11 C1 120.8(4) . .
N1 C11 C1 118.6(3) . .
O3 C12 N1 120.4(4) . .
O3 C12 C3 122.7(4) . .
N1 C12 C3 116.9(3) . .
O4 C13 N2 119.5(3) . .
O4 C13 C8 121.8(4) . .
N2 C13 C8 118.7(3) . .
O6 C14 N2 119.5(4) . .
O6 C14 C6 125.4(4) . .
N2 C14 C6 115.0(3) . .
N3 C15 C16 123.1(4) . .
C15 C16 C17 119.7(4) . .
C18 C17 C16 116.4(4) . .
C18 C17 C20 123.1(4) . .
C16 C17 C20 120.5(4) . .
C19 C18 C17 119.9(4) . .
N3 C19 C18 124.1(4) . .
C21 C20 C17 124.1(4) . .
C20 C21 C24 125.9(4) . .
N4 C22 C23 121.8(4) . .
C24 C23 C22 120.5(4) . .
C25 C24 C23 117.1(4) . .
C25 C24 C21 123.3(4) . .
C23 C24 C21 119.4(4) . .
C24 C25 C26 120.1(4) . .
N4 C26 C25 122.7(4) . .
C31 C27 C28 106.0(4) . .
C31 C27 C32 126.7(7) . .
C28 C27 C32 127.3(6) . .
C31 C27 Rh1 70.3(3) . .
C28 C27 Rh1 68.8(3) . .
C32 C27 Rh1 125.4(4) . .
C29 C28 C27 106.2(4) . .
C29 C28 C33 130.0(7) . .
C27 C28 C33 123.5(6) . .
C29 C28 Rh1 71.9(3) . .
C27 C28 Rh1 70.8(3) . .
C33 C28 Rh1 126.3(4) . .
C30 C29 C28 109.8(5) . .
C30 C29 C34 127.9(6) . .
C28 C29 C34 122.2(6) . .
C30 C29 Rh1 71.3(3) . .
C28 C29 Rh1 69.1(3) . .
C34 C29 Rh1 123.0(4) . .
C29 C30 C31 109.4(4) . .
C29 C30 C35 123.8(6) . .
C31 C30 C35 126.7(6) . .
C29 C30 Rh1 71.5(3) . .
C31 C30 Rh1 70.6(3) . .
C35 C30 Rh1 124.0(4) . .
C30 C31 C27 108.5(4) . .
C30 C31 C36 124.9(6) . .
C27 C31 C36 126.6(6) . .
C30 C31 Rh1 71.3(3) . .
C27 C31 Rh1 70.5(3) . .
C36 C31 Rh1 125.7(3) . .
C38 C37 C41 106.9(4) . .
C38 C37 C42 126.8(4) . .
C41 C37 C42 126.2(4) . .
C38 C37 Rh2 71.5(2) . .
C41 C37 Rh2 71.1(2) . .
C42 C37 Rh2 125.5(3) . .
C39 C38 C37 108.0(4) . .
C39 C38 C43 127.6(5) . .
C37 C38 C43 124.3(5) . .
C39 C38 Rh2 69.8(2) . .
C37 C38 Rh2 69.0(2) . .
C43 C38 Rh2 126.7(3) . .
C38 C39 C40 108.4(4) . .
C38 C39 C44 125.4(5) . .
C40 C39 C44 126.2(5) . .
C38 C39 Rh2 71.6(3) . .
C40 C39 Rh2 71.0(3) . .
C44 C39 Rh2 124.3(3) . .
C41 C40 C39 109.1(4) . .
C41 C40 C45 126.0(5) . .
C39 C40 C45 125.0(5) . .
C41 C40 Rh2 71.0(2) . .
C39 C40 Rh2 70.2(3) . .
C45 C40 Rh2 125.2(4) . .
C40 C41 C37 107.4(4) . .
C40 C41 C46 128.6(4) . .
C37 C41 C46 123.8(4) . .
C40 C41 Rh2 70.4(2) . .
C37 C41 Rh2 69.1(2) . .
C46 C41 Rh2 122.6(3) . .
F3 C47 F1 107.8(5) . .
F3 C47 F2 107.7(5) . .
F1 C47 F2 106.2(6) . .
F3 C47 S1 110.8(5) . .
F1 C47 S1 112.4(4) . .
F2 C47 S1 111.5(4) . .
F4 C48 F5 107.2(10) . .
F4 C48 F6 106.4(9) . .
F5 C48 F6 102.7(8) . .
F4 C48 S2 117.4(6) . .
F5 C48 S2 109.4(8) . .
F6 C48 S2 112.6(8) . .
O13 C50 C49 106.9(9) . .
O13 C51 C52 107.7(10) . .
C51 O13 C50 111.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O2 2.089(3) .
Rh1 C28 2.108(4) .
Rh1 O1 2.119(3) .
Rh1 C31 2.132(4) .
Rh1 C27 2.135(5) .
Rh1 N3 2.135(3) .
Rh1 C30 2.141(5) .
Rh1 C29 2.144(4) .
Rh2 O5 2.081(3) .
Rh2 C37 2.109(4) .
Rh2 N4 2.111(3) 5_676
Rh2 C39 2.120(4) .
Rh2 C40 2.130(4) .
Rh2 C41 2.137(4) .
Rh2 C38 2.143(4) .
Rh2 O4 2.149(3) .
N1 C11 1.355(5) .
N1 O2 1.360(4) .
N1 C12 1.393(5) .
N2 C13 1.354(5) .
N2 O5 1.359(4) .
N2 C14 1.431(5) .
N3 C19 1.321(6) .
N3 C15 1.327(6) .
N4 C26 1.321(6) .
N4 C22 1.338(5) .
N4 Rh2 2.111(3) 5_676
O1 C11 1.241(5) .
O3 C12 1.221(5) .
O4 C13 1.250(5) .
O6 C14 1.201(5) .
O7 S1 1.429(4) .
O8 S1 1.437(4) .
O9 S1 1.429(4) .
O10 S2 1.360(6) .
O11 S2 1.362(5) .
O12 S2 1.430(8) .
S1 C47 1.789(7) .
S2 C48 1.758(9) .
F1 C47 1.330(7) .
F2 C47 1.333(7) .
F3 C47 1.326(7) .
F4 C48 1.290(10) .
F5 C48 1.326(12) .
F6 C48 1.355(12) .
C1 C10 1.368(6) .
C1 C2 1.414(5) .
C1 C11 1.469(5) .
C2 C7 1.402(5) .
C2 C3 1.417(6) .
C3 C4 1.374(6) .
C3 C12 1.483(6) .
C4 C5 1.390(6) .
C5 C6 1.373(6) .
C6 C7 1.409(5) .
C6 C14 1.481(6) .
C7 C8 1.420(5) .
C8 C9 1.380(6) .
C8 C13 1.462(5) .
C9 C10 1.407(6) .
C15 C16 1.379(7) .
C16 C17 1.389(6) .
C17 C18 1.375(6) .
C17 C20 1.481(6) .
C18 C19 1.365(6) .
C20 C21 1.323(6) .
C21 C24 1.460(6) .
C22 C23 1.387(6) .
C23 C24 1.367(6) .
C24 C25 1.363(6) .
C25 C26 1.388(6) .
C27 C31 1.429(7) .
C27 C28 1.466(8) .
C27 C32 1.488(8) .
C28 C29 1.418(7) .
C28 C33 1.500(7) .
C29 C30 1.365(7) .
C29 C34 1.518(8) .
C30 C31 1.398(7) .
C30 C35 1.501(8) .
C31 C36 1.500(7) .
C37 C38 1.439(6) .
C37 C41 1.446(6) .
C37 C42 1.488(6) .
C38 C39 1.412(7) .
C38 C43 1.493(6) .
C39 C40 1.412(7) .
C39 C44 1.534(7) .
C40 C41 1.411(6) .
C40 C45 1.529(7) .
C41 C46 1.495(6) .
C49 C50 1.477(14) .
C50 O13 1.469(11) .
C51 O13 1.405(13) .
C51 C52 1.517(14) .
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
C11 N1 O2 Rh1 2.1(4) .
C12 N1 O2 Rh1 174.4(3) .
C13 N2 O5 Rh2 -7.1(4) .
C14 N2 O5 Rh2 175.3(2) .
C10 C1 C2 C7 -0.2(6) .
C11 C1 C2 C7 -178.4(4) .
C10 C1 C2 C3 177.3(4) .
C11 C1 C2 C3 -1.0(6) .
C7 C2 C3 C4 0.4(6) .
C1 C2 C3 C4 -177.1(4) .
C7 C2 C3 C12 178.2(4) .
C1 C2 C3 C12 0.8(6) .
C2 C3 C4 C5 -1.6(7) .
C12 C3 C4 C5 -179.3(4) .
C3 C4 C5 C6 1.4(7) .
C4 C5 C6 C7 -0.1(7) .
C4 C5 C6 C14 179.8(4) .
C1 C2 C7 C6 178.3(4) .
C3 C2 C7 C6 0.9(6) .
C1 C2 C7 C8 -1.0(6) .
C3 C2 C7 C8 -178.5(4) .
C5 C6 C7 C2 -1.0(6) .
C14 C6 C7 C2 179.1(3) .
C5 C6 C7 C8 178.3(4) .
C14 C6 C7 C8 -1.6(6) .
C2 C7 C8 C9 1.5(6) .
C6 C7 C8 C9 -177.9(4) .
C2 C7 C8 C13 179.6(3) .
C6 C7 C8 C13 0.3(6) .
C7 C8 C9 C10 -0.8(6) .
C13 C8 C9 C10 -178.9(4) .
C2 C1 C10 C9 0.9(6) .
C11 C1 C10 C9 179.1(4) .
C8 C9 C10 C1 -0.4(7) .
Rh1 O1 C11 N1 2.1(5) .
Rh1 O1 C11 C1 -178.1(3) .
O2 N1 C11 O1 -3.0(6) .
C12 N1 C11 O1 -174.6(4) .
O2 N1 C11 C1 177.2(3) .
C12 N1 C11 C1 5.6(6) .
C10 C1 C11 O1 -0.1(6) .
C2 C1 C11 O1 178.2(4) .
C10 C1 C11 N1 179.7(4) .
C2 C1 C11 N1 -2.0(6) .
C11 N1 C12 O3 175.4(4) .
O2 N1 C12 O3 3.6(6) .
C11 N1 C12 C3 -5.8(6) .
O2 N1 C12 C3 -177.5(3) .
C4 C3 C12 O3 -1.1(7) .
C2 C3 C12 O3 -178.9(4) .
C4 C3 C12 N1 -179.9(4) .
C2 C3 C12 N1 2.3(6) .
Rh2 O4 C13 N2 1.3(4) .
Rh2 O4 C13 C8 -179.0(3) .
O5 N2 C13 O4 4.0(5) .
C14 N2 C13 O4 -178.7(3) .
O5 N2 C13 C8 -175.7(3) .
C14 N2 C13 C8 1.7(6) .
C9 C8 C13 O4 -1.8(6) .
C7 C8 C13 O4 -179.9(4) .
C9 C8 C13 N2 177.9(4) .
C7 C8 C13 N2 -0.3(5) .
C13 N2 C14 O6 179.2(4) .
O5 N2 C14 O6 -3.3(5) .
C13 N2 C14 C6 -2.9(5) .
O5 N2 C14 C6 174.6(3) .
C5 C6 C14 O6 0.5(6) .
C7 C6 C14 O6 -179.5(4) .
C5 C6 C14 N2 -177.2(4) .
C7 C6 C14 N2 2.7(5) .
C19 N3 C15 C16 0.7(8) .
Rh1 N3 C15 C16 -178.8(4) .
N3 C15 C16 C17 0.9(9) .
C15 C16 C17 C18 -2.1(8) .
C15 C16 C17 C20 179.5(5) .
C16 C17 C18 C19 1.8(8) .
C20 C17 C18 C19 -179.8(5) .
C15 N3 C19 C18 -1.1(8) .
Rh1 N3 C19 C18 178.4(5) .
C17 C18 C19 N3 -0.2(9) .
C18 C17 C20 C21 -10.0(8) .
C16 C17 C20 C21 168.3(5) .
C17 C20 C21 C24 177.4(5) .
C26 N4 C22 C23 1.5(7) .
Rh2 N4 C22 C23 -173.5(4) 5_676
N4 C22 C23 C24 -2.8(8) .
C22 C23 C24 C25 3.0(8) .
C22 C23 C24 C21 179.2(5) .
C20 C21 C24 C25 -10.1(8) .
C20 C21 C24 C23 173.9(5) .
C23 C24 C25 C26 -2.2(8) .
C21 C24 C25 C26 -178.2(5) .
C22 N4 C26 C25 -0.7(8) .
Rh2 N4 C26 C25 174.3(4) 5_676
C24 C25 C26 N4 1.1(9) .
C31 C27 C28 C29 2.8(5) .
C32 C27 C28 C29 -177.3(5) .
Rh1 C27 C28 C29 63.7(3) .
C31 C27 C28 C33 177.7(5) .
C32 C27 C28 C33 -2.4(8) .
Rh1 C27 C28 C33 -121.4(5) .
C31 C27 C28 Rh1 -60.9(3) .
C32 C27 C28 Rh1 119.1(5) .
C27 C28 C29 C30 -3.0(5) .
C33 C28 C29 C30 -177.5(5) .
Rh1 C28 C29 C30 59.9(3) .
C27 C28 C29 C34 -179.6(5) .
C33 C28 C29 C34 5.9(8) .
Rh1 C28 C29 C34 -116.7(5) .
C27 C28 C29 Rh1 -62.9(3) .
C33 C28 C29 Rh1 122.6(6) .
C28 C29 C30 C31 2.1(5) .
C34 C29 C30 C31 178.4(5) .
Rh1 C29 C30 C31 60.7(3) .
C28 C29 C30 C35 -177.6(5) .
C34 C29 C30 C35 -1.3(8) .
Rh1 C29 C30 C35 -119.0(5) .
C28 C29 C30 Rh1 -58.6(3) .
C34 C29 C30 Rh1 117.8(5) .
C29 C30 C31 C27 -0.2(5) .
C35 C30 C31 C27 179.4(5) .
Rh1 C30 C31 C27 61.0(3) .
C29 C30 C31 C36 177.7(5) .
C35 C30 C31 C36 -2.6(8) .
Rh1 C30 C31 C36 -121.0(5) .
C29 C30 C31 Rh1 -61.3(3) .
C35 C30 C31 Rh1 118.4(5) .
C28 C27 C31 C30 -1.6(5) .
C32 C27 C31 C30 178.5(5) .
Rh1 C27 C31 C30 -61.5(3) .
C28 C27 C31 C36 -179.5(5) .
C32 C27 C31 C36 0.5(8) .
Rh1 C27 C31 C36 120.6(5) .
C28 C27 C31 Rh1 59.9(3) .
C32 C27 C31 Rh1 -120.1(5) .
C41 C37 C38 C39 -3.7(5) .
C42 C37 C38 C39 180.0(4) .
Rh2 C37 C38 C39 59.0(3) .
C41 C37 C38 C43 176.5(4) .
C42 C37 C38 C43 0.1(7) .
Rh2 C37 C38 C43 -120.8(4) .
C41 C37 C38 Rh2 -62.7(3) .
C42 C37 C38 Rh2 121.0(4) .
C37 C38 C39 C40 3.3(5) .
C43 C38 C39 C40 -176.9(4) .
Rh2 C38 C39 C40 61.8(3) .
C37 C38 C39 C44 -178.0(4) .
C43 C38 C39 C44 1.8(7) .
Rh2 C38 C39 C44 -119.5(5) .
C37 C38 C39 Rh2 -58.5(3) .
C43 C38 C39 Rh2 121.3(5) .
C38 C39 C40 C41 -1.6(5) .
C44 C39 C40 C41 179.7(4) .
Rh2 C39 C40 C41 60.6(3) .
C38 C39 C40 C45 178.1(5) .
C44 C39 C40 C45 -0.6(8) .
Rh2 C39 C40 C45 -119.7(5) .
C38 C39 C40 Rh2 -62.2(3) .
C44 C39 C40 Rh2 119.2(5) .
C39 C40 C41 C37 -0.7(5) .
C45 C40 C41 C37 179.6(5) .
Rh2 C40 C41 C37 59.4(3) .
C39 C40 C41 C46 -176.6(4) .
C45 C40 C41 C46 3.7(8) .
Rh2 C40 C41 C46 -116.5(5) .
C39 C40 C41 Rh2 -60.1(3) .
C45 C40 C41 Rh2 120.2(5) .
C38 C37 C41 C40 2.7(5) .
C42 C37 C41 C40 179.1(4) .
Rh2 C37 C41 C40 -60.2(3) .
C38 C37 C41 C46 178.8(4) .
C42 C37 C41 C46 -4.8(7) .
Rh2 C37 C41 C46 115.9(4) .
C38 C37 C41 Rh2 62.9(3) .
C42 C37 C41 Rh2 -120.7(4) .
O7 S1 C47 F3 -179.9(4) .
O9 S1 C47 F3 60.0(5) .
O8 S1 C47 F3 -60.5(5) .
O7 S1 C47 F1 -59.1(5) .
O9 S1 C47 F1 -179.3(4) .
O8 S1 C47 F1 60.2(5) .
O7 S1 C47 F2 60.1(5) .
O9 S1 C47 F2 -60.1(5) .
O8 S1 C47 F2 179.4(5) .
O10 S2 C48 F4 169.5(9) .
O11 S2 C48 F4 -54.7(11) .
O12 S2 C48 F4 56.1(12) .
O10 S2 C48 F5 -68.2(10) .
O11 S2 C48 F5 67.7(9) .
O12 S2 C48 F5 178.5(10) .
O10 S2 C48 F6 45.3(10) .
O11 S2 C48 F6 -178.8(8) .
O12 S2 C48 F6 -68.1(9) .
C52 C51 O13 C50 169.8(11) .
C49 C50 O13 C51 173.2(11) .
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 0.500 0.000 0.450 1626.4 69.2
2 0.000 0.500 0.251 1626.5 69.2
