#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179030 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122870.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_4122870
loop_
_publ_author_name
'Zhang, Ying-Ying'
'Shen, Xu-Yu'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based
 on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15521
_journal_page_last               15524
_journal_paper_doi               10.1021/ja5096914
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C110 H128 F30 K2 N16 O38 Rh6 S10 Zn'
_chemical_formula_weight         3933.91
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                113.5980(10)
_cell_angle_beta                 91.8960(10)
_cell_angle_gamma                98.774(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8675(12)
_cell_length_b                   17.6975(17)
_cell_length_c                   20.619(2)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.27
_cell_volume                     3900.7(7)
_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 0.984
_diffrn_measured_fraction_theta_max 0.985
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27410
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.084
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details          ' '
_refine_diff_density_max         3.399
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16773
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1874P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12904
_reflns_number_total             16773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5096914_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4122867--4122872.cif.'
_cod_database_code               4122870
#BEGIN Tags that were not found in dictionaries:
_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   0.815
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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
Rh1 Rh 0.26409(3) 0.25564(2) 1.01297(2) 0.02944(14) Uani 1 1 d . . .
Rh2 Rh -0.08871(4) 0.18169(3) 0.74111(2) 0.03684(15) Uani 1 1 d . . .
Rh3 Rh 0.23601(3) -0.17316(2) 0.68689(2) 0.03149(14) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.5000 1.0000 0.0312(2) Uani 1 2 d S . P
S1 S -0.19625(13) 0.51896(10) 1.11757(8) 0.0431(3) Uani 1 1 d . . .
S2 S 0.71821(19) 0.89727(13) 0.41101(10) 0.0635(5) Uani 1 1 d . . .
S3 S 0.75571(18) 0.08269(14) 0.01714(13) 0.0672(5) Uani 1 1 d . . .
S4 S -0.1112(4) 0.42651(17) 0.63219(15) 0.1300(16) Uani 1 1 d . U .
S5 S 0.7046(2) 0.76838(15) 0.69093(14) 0.0804(6) Uani 1 1 d . . .
K1 K -0.11806(14) 0.46624(9) 0.81399(7) 0.0509(3) Uani 1 1 d . . .
N1 N 0.1313(3) 0.2330(2) 0.9321(2) 0.0261(8) Uani 1 1 d . . .
N2 N 0.0170(3) 0.2121(2) 0.8376(2) 0.0261(8) Uani 1 1 d . . .
N3 N 0.1965(4) -0.0514(3) 0.7489(2) 0.0298(8) Uani 1 1 d . . .
N4 N 0.1673(4) 0.1751(3) 1.0498(2) 0.0372(10) Uani 1 1 d . . .
N5 N 0.0494(6) 0.2450(4) 0.7129(3) 0.0524(14) Uani 1 1 d . . .
N6 N 0.1005(5) -0.1911(3) 0.6098(3) 0.0489(13) Uani 1 1 d . . .
N7 N 0.1117(4) -0.2246(3) 0.7348(3) 0.0403(10) Uani 1 1 d . . .
N8 N -0.3507(10) 0.4177(7) 0.7909(8) 0.142(5) Uani 1 1 d D . .
O1 O 0.1603(3) 0.3466(2) 1.06503(18) 0.0301(7) Uani 1 1 d . . .
O2 O 0.0474(3) 0.4254(2) 1.04655(18) 0.0316(7) Uani 1 1 d . . .
O3 O -0.1202(3) 0.3012(2) 0.8087(2) 0.0395(9) Uani 1 1 d . . .
O4 O -0.0920(3) 0.4027(2) 0.91545(19) 0.0325(7) Uani 1 1 d . . .
O5 O -0.1568(3) 0.5093(3) 1.0502(2) 0.0447(9) Uani 1 1 d . . .
O6 O -0.2973(5) 0.5560(4) 1.1317(3) 0.0710(15) Uani 1 1 d . . .
O7 O -0.1061(5) 0.5496(4) 1.1729(3) 0.0724(15) Uani 1 1 d . . .
O8 O 0.7351(6) 0.9828(4) 0.4266(3) 0.0808(17) Uani 1 1 d . . .
O9 O 0.8164(6) 0.8726(6) 0.4326(5) 0.106(3) Uani 1 1 d . . .
O10 O 0.6576(8) 0.8459(6) 0.3427(4) 0.124(3) Uani 1 1 d . . .
O11 O 0.6824(7) 0.0333(6) -0.0491(7) 0.144(4) Uani 1 1 d . U .
O12 O 0.8413(7) 0.0406(4) 0.0317(3) 0.085(2) Uani 1 1 d . U .
O13 O 0.7061(8) 0.1313(7) 0.0777(5) 0.137(4) Uani 1 1 d . U .
O14 O -0.1429(11) 0.4881(6) 0.6930(4) 0.142(4) Uani 1 1 d . . .
O15 O -0.2058(17) 0.4043(8) 0.5801(7) 0.224(8) Uani 1 1 d . U .
O16 O -0.0750(15) 0.3682(8) 0.6483(8) 0.201(6) Uani 1 1 d . . .
O17 O 0.8351(7) 0.7860(6) 0.6818(6) 0.127(3) Uani 1 1 d . . .
O18 O 0.6471(7) 0.8200(7) 0.6678(9) 0.177(5) Uani 1 1 d . U .
O19 O 0.6810(12) 0.7711(10) 0.7530(7) 0.200(6) Uani 1 1 d . . .
F1 F -0.1641(5) 0.3697(4) 1.0979(6) 0.150(4) Uani 1 1 d . U .
F2 F -0.2954(6) 0.4188(6) 1.1694(6) 0.155(4) Uani 1 1 d . U .
F3 F -0.3218(5) 0.3722(4) 1.0531(7) 0.167(4) Uani 1 1 d . U .
F4 F 0.6573(6) 0.9345(5) 0.5387(3) 0.112(2) Uani 1 1 d . . .
F5 F 0.5206(5) 0.9083(6) 0.4647(5) 0.135(3) Uani 1 1 d . . .
F6 F 0.5968(7) 0.8044(5) 0.4622(5) 0.143(3) Uani 1 1 d . . .
F7 F 0.9015(6) 0.1284(4) -0.0582(4) 0.0999(19) Uani 1 1 d . . .
F8 F 0.7687(8) 0.2059(4) -0.0209(4) 0.126(3) Uani 1 1 d . . .
F9 F 0.9147(5) 0.2158(4) 0.0482(4) 0.109(2) Uani 1 1 d . . .
F10 F 0.0864(14) 0.5203(11) 0.6610(11) 0.258(8) Uani 1 1 d D U .
F11 F 0.0469(19) 0.4431(9) 0.5538(9) 0.293(9) Uani 1 1 d D U .
F12 F -0.0226(13) 0.5504(6) 0.5994(6) 0.203(6) Uani 1 1 d D U .
F13 F 0.5542(7) 0.6409(8) 0.6290(7) 0.205(5) Uani 1 1 d D U .
F14 F 0.6946(12) 0.6496(10) 0.5674(5) 0.278(9) Uani 1 1 d D U .
F15 F 0.7159(11) 0.6170(8) 0.6548(9) 0.267(9) Uani 1 1 d D U .
C1 C 0.0960(4) 0.1828(3) 0.8639(3) 0.0263(9) Uani 1 1 d . . .
C2 C 0.0738(4) 0.2984(3) 0.9499(2) 0.0249(9) Uani 1 1 d . . .
C3 C 0.0038(4) 0.2859(3) 0.8903(3) 0.0259(9) Uani 1 1 d . . .
C4 C 0.0944(4) 0.3625(3) 1.0250(2) 0.0257(9) Uani 1 1 d . . .
C5 C -0.0744(4) 0.3339(3) 0.8717(3) 0.0282(9) Uani 1 1 d . . .
C6 C 0.1776(4) -0.0288(3) 0.8180(3) 0.0315(10) Uani 1 1 d . . .
H6 H 0.1860 -0.0657 0.8402 0.038 Uiso 1 1 calc R U .
C7 C 0.1461(4) 0.0477(3) 0.8563(3) 0.0292(9) Uani 1 1 d . . .
H7 H 0.1323 0.0624 0.9046 0.035 Uiso 1 1 calc R U .
C8 C 0.1342(4) 0.1039(3) 0.8254(2) 0.0273(9) Uani 1 1 d . . .
C9 C 0.1591(5) 0.0792(3) 0.7553(3) 0.0348(11) Uani 1 1 d . . .
H9 H 0.1550 0.1155 0.7319 0.042 Uiso 1 1 calc R U .
C10 C 0.1895(5) 0.0027(4) 0.7198(3) 0.0376(11) Uani 1 1 d . . .
H10 H 0.2065 -0.0124 0.6720 0.045 Uiso 1 1 calc R U .
C11 C 0.4174(4) 0.3197(3) 1.0830(3) 0.0360(11) Uani 1 1 d . . .
C12 C 0.4240(5) 0.2338(4) 1.0495(3) 0.0392(12) Uani 1 1 d . . .
C13 C 0.4155(5) 0.2077(4) 0.9731(3) 0.0427(13) Uani 1 1 d D . .
C14 C 0.4094(5) 0.2807(4) 0.9599(4) 0.0439(13) Uani 1 1 d . . .
C15 C 0.4094(4) 0.3501(4) 1.0270(3) 0.0399(12) Uani 1 1 d . . .
C16 C 0.4165(6) 0.3736(5) 1.1607(4) 0.0573(17) Uani 1 1 d . . .
H16A H 0.4013 0.3379 1.1866 0.086 Uiso 1 1 calc R U .
H16B H 0.3565 0.4076 1.1669 0.086 Uiso 1 1 calc R U .
H16C H 0.4912 0.4106 1.1794 0.086 Uiso 1 1 calc R U .
C17 C 0.4348(6) 0.1764(4) 1.0850(4) 0.0537(16) Uani 1 1 d . . .
H17A H 0.5142 0.1677 1.0867 0.081 Uiso 1 1 calc R U .
H17B H 0.3840 0.1224 1.0582 0.081 Uiso 1 1 calc R U .
H17C H 0.4131 0.2013 1.1336 0.081 Uiso 1 1 calc R U .
C18 C 0.4284(6) 0.1228(5) 0.9224(4) 0.0561(17) Uani 1 1 d D . .
H18A H 0.3996 0.1135 0.8742 0.084 Uiso 1 1 calc R U .
H18B H 0.3846 0.0807 0.9359 0.084 Uiso 1 1 calc R U .
H18C H 0.5096 0.1181 0.9236 0.084 Uiso 1 1 calc R U .
C19 C 0.4050(6) 0.2860(6) 0.8897(4) 0.064(2) Uani 1 1 d . . .
H19A H 0.3781 0.3374 0.8943 0.095 Uiso 1 1 calc R U .
H19B H 0.3523 0.2372 0.8550 0.095 Uiso 1 1 calc R U .
H19C H 0.4818 0.2869 0.8736 0.095 Uiso 1 1 calc R U .
C20 C 0.4028(6) 0.4384(4) 1.0398(4) 0.0540(16) Uani 1 1 d . . .
H20A H 0.4803 0.4703 1.0454 0.081 Uiso 1 1 calc R U .
H20B H 0.3657 0.4640 1.0831 0.081 Uiso 1 1 calc R U .
H20C H 0.3581 0.4390 0.9992 0.081 Uiso 1 1 calc R U .
C21 C -0.2469(8) 0.1535(6) 0.6795(6) 0.095(4) Uani 1 1 d D U .
C22 C -0.1739(8) 0.1162(5) 0.6357(4) 0.073(2) Uani 1 1 d D U .
C23 C -0.1272(6) 0.0587(4) 0.6551(4) 0.0555(17) Uani 1 1 d . . .
C24 C -0.1807(7) 0.0579(4) 0.7171(4) 0.065(2) Uani 1 1 d . . .
C25 C -0.2562(7) 0.1177(7) 0.7308(6) 0.104(4) Uani 1 1 d . U .
C26 C -0.3053(14) 0.2230(9) 0.6766(10) 0.191(9) Uani 1 1 d . U .
H26A H -0.2526 0.2595 0.6612 0.286 Uiso 1 1 calc R U .
H26B H -0.3263 0.2560 0.7239 0.286 Uiso 1 1 calc R U .
H26C H -0.3744 0.1983 0.6427 0.286 Uiso 1 1 calc R U .
C27 C -0.1323(15) 0.1399(8) 0.5742(6) 0.136(6) Uani 1 1 d D U .
H27A H -0.1802 0.1032 0.5298 0.204 Uiso 1 1 calc R U .
H27B H -0.0523 0.1330 0.5686 0.204 Uiso 1 1 calc R U .
H27C H -0.1382 0.1984 0.5855 0.204 Uiso 1 1 calc R U .
C28 C -0.0519(9) 0.0002(6) 0.6138(5) 0.093(3) Uani 1 1 d . . .
H28A H -0.0738 -0.0187 0.5628 0.139 Uiso 1 1 calc R U .
H28B H -0.0605 -0.0484 0.6260 0.139 Uiso 1 1 calc R U .
H28C H 0.0281 0.0291 0.6255 0.139 Uiso 1 1 calc R U .
C29 C -0.1595(11) 0.0053(6) 0.7565(6) 0.104(4) Uani 1 1 d . . .
H29A H -0.1049 -0.0308 0.7329 0.156 Uiso 1 1 calc R U .
H29B H -0.2318 -0.0297 0.7567 0.156 Uiso 1 1 calc R U .
H29C H -0.1278 0.0418 0.8056 0.156 Uiso 1 1 calc R U .
C30 C -0.3301(10) 0.1440(11) 0.7927(10) 0.203(10) Uani 1 1 d . U .
H30A H -0.3237 0.2051 0.8134 0.304 Uiso 1 1 calc R U .
H30B H -0.3037 0.1263 0.8291 0.304 Uiso 1 1 calc R U .
H30C H -0.4103 0.1175 0.7753 0.304 Uiso 1 1 calc R U .
C31 C 0.4069(5) -0.1325(4) 0.6687(3) 0.0397(12) Uani 1 1 d . . .
C32 C 0.4103(5) -0.1493(4) 0.7319(3) 0.0388(12) Uani 1 1 d . . .
C33 C 0.3631(5) -0.2358(4) 0.7101(3) 0.0394(12) Uani 1 1 d . . .
C34 C 0.3303(5) -0.2728(4) 0.6339(3) 0.0433(13) Uani 1 1 d . . .
C35 C 0.3591(5) -0.2066(4) 0.6103(3) 0.0433(13) Uani 1 1 d . . .
C36 C 0.4565(6) -0.0487(4) 0.6677(4) 0.0517(15) Uani 1 1 d . . .
H36A H 0.4367 -0.0033 0.7095 0.078 Uiso 1 1 calc R U .
H36B H 0.4247 -0.0460 0.6244 0.078 Uiso 1 1 calc R U .
H36C H 0.5401 -0.0427 0.6686 0.078 Uiso 1 1 calc R U .
C37 C 0.4597(6) -0.0883(4) 0.8050(3) 0.0496(14) Uani 1 1 d . . .
H37A H 0.5397 -0.0931 0.8127 0.074 Uiso 1 1 calc R U .
H37B H 0.4157 -0.1004 0.8402 0.074 Uiso 1 1 calc R U .
H37C H 0.4561 -0.0312 0.8101 0.074 Uiso 1 1 calc R U .
C38 C 0.3530(6) -0.2818(5) 0.7577(4) 0.0553(16) Uani 1 1 d . . .
H38A H 0.4189 -0.3099 0.7548 0.083 Uiso 1 1 calc R U .
H38B H 0.2821 -0.3236 0.7425 0.083 Uiso 1 1 calc R U .
H38C H 0.3514 -0.2418 0.8069 0.083 Uiso 1 1 calc R U .
C39 C 0.2785(7) -0.3637(4) 0.5902(4) 0.0638(19) Uani 1 1 d . . .
H39A H 0.3320 -0.3904 0.5568 0.096 Uiso 1 1 calc R U .
H39B H 0.2064 -0.3672 0.5636 0.096 Uiso 1 1 calc R U .
H39C H 0.2634 -0.3925 0.6217 0.096 Uiso 1 1 calc R U .
C40 C 0.3419(7) -0.2174(5) 0.5350(4) 0.0629(19) Uani 1 1 d . . .
H40A H 0.3513 -0.1622 0.5334 0.094 Uiso 1 1 calc R U .
H40B H 0.2646 -0.2486 0.5143 0.094 Uiso 1 1 calc R U .
H40C H 0.3986 -0.2485 0.5078 0.094 Uiso 1 1 calc R U .
C41 C 0.1149(9) 0.2865(5) 0.6993(4) 0.072(2) Uani 1 1 d . . .
C42 C 0.2031(15) 0.3415(8) 0.6805(7) 0.148(7) Uani 1 1 d . U .
H42A H 0.2307 0.3936 0.7226 0.223 Uiso 1 1 calc R U .
H42B H 0.1693 0.3545 0.6430 0.223 Uiso 1 1 calc R U .
H42C H 0.2673 0.3126 0.6633 0.223 Uiso 1 1 calc R U .
C43 C 0.1343(5) 0.1341(4) 1.0778(3) 0.0419(13) Uani 1 1 d . . .
C44 C 0.0971(7) 0.0882(5) 1.1201(4) 0.0564(17) Uani 1 1 d . . .
H44A H 0.0734 0.1264 1.1647 0.085 Uiso 1 1 calc R U .
H44B H 0.1605 0.0639 1.1306 0.085 Uiso 1 1 calc R U .
H44C H 0.0323 0.0433 1.0935 0.085 Uiso 1 1 calc R U .
C45 C 0.0258(8) -0.2101(5) 0.5692(4) 0.073(2) Uani 1 1 d . . .
C46 C -0.0820(12) -0.2386(8) 0.5191(8) 0.136(6) Uani 1 1 d . U .
H46A H -0.1456 -0.2171 0.5455 0.204 Uiso 1 1 calc R U .
H46B H -0.0996 -0.3000 0.4968 0.204 Uiso 1 1 calc R U .
H46C H -0.0712 -0.2172 0.4822 0.204 Uiso 1 1 calc R U .
C47 C 0.0435(6) -0.2620(4) 0.7556(3) 0.0489(15) Uani 1 1 d . . .
C48 C -0.0376(9) -0.3067(6) 0.7818(6) 0.088(3) Uani 1 1 d . . .
H48A H -0.0171 -0.2894 0.8328 0.132 Uiso 1 1 calc R U .
H48B H -0.0383 -0.3670 0.7565 0.132 Uiso 1 1 calc R U .
H48C H -0.1138 -0.2949 0.7743 0.132 Uiso 1 1 calc R U .
C49 C -0.2477(7) 0.4110(7) 1.1035(8) 0.094(3) Uani 1 1 d . U .
C50 C 0.6178(8) 0.8869(7) 0.4728(6) 0.086(3) Uani 1 1 d . . .
C51 C 0.8400(8) 0.1615(5) -0.0069(5) 0.071(2) Uani 1 1 d . . .
C52 C -0.0040(18) 0.4859(9) 0.6088(8) 0.139(6) Uani 1 1 d D U .
C53 C 0.6626(10) 0.6638(10) 0.6297(8) 0.168(9) Uani 1 1 d D . .
C54 C -0.4327(12) 0.3897(11) 0.7536(11) 0.180(8) Uani 1 1 d D U .
C55 C -0.5564(14) 0.3499(18) 0.7405(14) 0.219(11) 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'
Zn Zn 0.2839 1.4301 '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'
K K 0.2009 0.2494 '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
N4 Rh1 N1 91.97(16) . .
N4 Rh1 C15 149.9(2) . .
N1 Rh1 C15 117.41(19) . .
N4 Rh1 C11 110.04(19) . .
N1 Rh1 C11 156.91(18) . .
C15 Rh1 C11 40.0(2) . .
N4 Rh1 O1 88.16(16) . .
N1 Rh1 O1 76.62(14) . .
C15 Rh1 O1 92.33(19) . .
C11 Rh1 O1 96.56(18) . .
N4 Rh1 C13 109.9(2) . .
N1 Rh1 C13 113.9(2) . .
C15 Rh1 C13 65.7(2) . .
C11 Rh1 C13 66.0(2) . .
O1 Rh1 C13 158.0(2) . .
N4 Rh1 C14 148.5(2) . .
N1 Rh1 C14 98.76(19) . .
C15 Rh1 C14 39.1(2) . .
C11 Rh1 C14 66.2(2) . .
O1 Rh1 C14 123.1(2) . .
C13 Rh1 C14 38.9(2) . .
N4 Rh1 C12 92.4(2) . .
N1 Rh1 C12 152.0(2) . .
C15 Rh1 C12 65.1(2) . .
C11 Rh1 C12 38.3(2) . .
O1 Rh1 C12 131.21(19) . .
C13 Rh1 C12 39.2(2) . .
C14 Rh1 C12 64.9(2) . .
N5 Rh2 C25 156.4(5) . .
N5 Rh2 C21 116.7(4) . .
C25 Rh2 C21 40.0(5) . .
N5 Rh2 O3 86.5(2) . .
C25 Rh2 O3 96.2(3) . .
C21 Rh2 O3 91.6(3) . .
N5 Rh2 C22 95.5(3) . .
C25 Rh2 C22 63.1(4) . .
C21 Rh2 C22 36.3(3) . .
O3 Rh2 C22 121.1(3) . .
N5 Rh2 N2 86.08(18) . .
C25 Rh2 N2 117.4(4) . .
C21 Rh2 N2 153.9(4) . .
O3 Rh2 N2 76.60(14) . .
C22 Rh2 N2 162.3(3) . .
N5 Rh2 C24 141.9(3) . .
C25 Rh2 C24 39.6(4) . .
C21 Rh2 C24 66.9(4) . .
O3 Rh2 C24 131.5(3) . .
C22 Rh2 C24 64.7(3) . .
N2 Rh2 C24 103.6(2) . .
N5 Rh2 C23 105.0(3) . .
C25 Rh2 C23 65.0(3) . .
C21 Rh2 C23 64.6(3) . .
O3 Rh2 C23 156.1(2) . .
C22 Rh2 C23 38.3(3) . .
N2 Rh2 C23 124.3(2) . .
C24 Rh2 C23 39.4(3) . .
N7 Rh3 N6 85.9(2) . .
N7 Rh3 C31 155.3(2) . .
N6 Rh3 C31 117.9(2) . .
N7 Rh3 C32 116.2(2) . .
N6 Rh3 C32 157.1(2) . .
C31 Rh3 C32 39.5(2) . .
N7 Rh3 C33 92.5(2) . .
N6 Rh3 C33 141.7(2) . .
C31 Rh3 C33 65.1(2) . .
C32 Rh3 C33 38.7(2) . .
N7 Rh3 N3 88.69(18) . .
N6 Rh3 N3 88.51(18) . .
C31 Rh3 N3 97.86(19) . .
C32 Rh3 N3 97.6(2) . .
C33 Rh3 N3 129.75(19) . .
N7 Rh3 C35 142.3(2) . .
N6 Rh3 C35 93.9(2) . .
C31 Rh3 C35 37.9(2) . .
C32 Rh3 C35 65.1(2) . .
C33 Rh3 C35 65.0(2) . .
N3 Rh3 C35 129.0(2) . .
N7 Rh3 C34 104.7(2) . .
N6 Rh3 C34 104.4(2) . .
C31 Rh3 C34 64.9(2) . .
C32 Rh3 C34 65.6(2) . .
C33 Rh3 C34 39.3(2) . .
N3 Rh3 C34 161.8(2) . .
C35 Rh3 C34 38.9(2) . .
O4 Zn1 O4 180.00(18) 2_567 .
O4 Zn1 O2 93.85(14) 2_567 2_567
O4 Zn1 O2 86.15(14) . 2_567
O4 Zn1 O2 86.16(14) 2_567 .
O4 Zn1 O2 93.85(14) . .
O2 Zn1 O2 180.00(10) 2_567 .
O4 Zn1 O5 93.17(16) 2_567 .
O4 Zn1 O5 86.83(16) . .
O2 Zn1 O5 88.22(15) 2_567 .
O2 Zn1 O5 91.78(15) . .
O4 Zn1 O5 86.83(16) 2_567 2_567
O4 Zn1 O5 93.17(16) . 2_567
O2 Zn1 O5 91.78(15) 2_567 2_567
O2 Zn1 O5 88.22(15) . 2_567
O5 Zn1 O5 180.0 . 2_567
O4 Zn1 K1 44.66(10) 2_567 2_567
O4 Zn1 K1 135.35(10) . 2_567
O2 Zn1 K1 135.71(10) 2_567 2_567
O2 Zn1 K1 44.30(10) . 2_567
O5 Zn1 K1 81.04(11) . 2_567
O5 Zn1 K1 98.96(11) 2_567 2_567
O4 Zn1 K1 135.34(10) 2_567 .
O4 Zn1 K1 44.65(10) . .
O2 Zn1 K1 44.29(10) 2_567 .
O2 Zn1 K1 135.70(10) . .
O5 Zn1 K1 98.96(11) . .
O5 Zn1 K1 81.04(11) 2_567 .
K1 Zn1 K1 180.00(4) 2_567 .
O7 S1 O5 112.6(3) . .
O7 S1 O6 117.3(4) . .
O5 S1 O6 113.8(3) . .
O7 S1 C49 105.6(5) . .
O5 S1 C49 102.0(5) . .
O6 S1 C49 103.3(4) . .
O8 S2 O9 112.8(5) . .
O8 S2 O10 113.4(5) . .
O9 S2 O10 118.7(6) . .
O8 S2 C50 103.0(5) . .
O9 S2 C50 102.7(5) . .
O10 S2 C50 103.9(5) . .
O13 S3 O12 114.2(5) . .
O13 S3 O11 118.9(7) . .
O12 S3 O11 114.0(5) . .
O13 S3 C51 103.2(5) . .
O12 S3 C51 102.8(4) . .
O11 S3 C51 100.3(5) . .
O16 S4 O14 110.1(8) . .
O16 S4 O15 120.2(9) . .
O14 S4 O15 104.3(10) . .
O16 S4 C52 113.4(10) . .
O14 S4 C52 101.1(6) . .
O15 S4 C52 105.7(9) . .
O16 S4 K1 67.0(7) . .
O14 S4 K1 43.1(4) . .
O15 S4 K1 127.7(8) . .
C52 S4 K1 118.3(6) . .
O19 S5 O18 114.3(10) . .
O19 S5 O17 115.6(8) . .
O18 S5 O17 108.7(6) . .
O19 S5 C53 106.8(9) . .
O18 S5 C53 108.6(8) . .
O17 S5 C53 102.0(5) . .
O14 K1 N8 83.9(4) . .
O14 K1 O7 104.5(3) . 2_567
N8 K1 O7 157.6(3) . 2_567
O14 K1 O2 133.3(2) . 2_567
N8 K1 O2 111.7(3) . 2_567
O7 K1 O2 77.88(14) 2_567 2_567
O14 K1 O4 165.6(2) . .
N8 K1 O4 94.7(3) . .
O7 K1 O4 72.00(14) 2_567 .
O2 K1 O4 60.40(10) 2_567 .
O14 K1 O3 120.2(2) . .
N8 K1 O3 84.2(3) . .
O7 K1 O3 73.58(16) 2_567 .
O2 K1 O3 105.41(11) 2_567 .
O4 K1 O3 45.53(10) . .
O14 K1 C5 142.3(2) . .
N8 K1 C5 95.6(3) . .
O7 K1 C5 64.98(16) 2_567 .
O2 K1 C5 81.90(12) 2_567 .
O4 K1 C5 23.47(12) . .
O3 K1 C5 23.69(12) . .
O14 K1 O16 42.9(3) . .
N8 K1 O16 95.0(4) . .
O7 K1 O16 78.6(3) 2_567 .
O2 K1 O16 153.0(3) 2_567 .
O4 K1 O16 123.3(2) . .
O3 K1 O16 80.3(2) . .
C5 K1 O16 100.0(2) . .
O14 K1 O1 100.9(2) . 2_567
N8 K1 O1 87.6(2) . 2_567
O7 K1 O1 110.60(15) 2_567 2_567
O2 K1 O1 40.48(9) 2_567 2_567
O4 K1 O1 93.34(10) . 2_567
O3 K1 O1 136.80(11) . 2_567
C5 K1 O1 116.81(11) . 2_567
O16 K1 O1 142.75(19) . 2_567
O14 K1 C4 119.1(2) . 2_567
N8 K1 C4 99.9(3) . 2_567
O7 K1 C4 94.11(15) 2_567 2_567
O2 K1 C4 19.33(10) 2_567 2_567
O4 K1 C4 75.28(11) . 2_567
O3 K1 C4 120.71(11) . 2_567
C5 K1 C4 98.25(12) . 2_567
O16 K1 C4 155.2(3) . 2_567
O1 K1 C4 21.19(9) 2_567 2_567
O14 K1 S4 20.9(3) . .
N8 K1 S4 89.3(3) . .
O7 K1 S4 91.92(15) 2_567 .
O2 K1 S4 147.54(10) 2_567 .
O4 K1 S4 145.24(10) . .
O3 K1 S4 100.92(10) . .
C5 K1 S4 121.78(12) . .
O16 K1 S4 22.04(19) . .
O1 K1 S4 121.35(9) 2_567 .
C4 K1 S4 137.94(9) 2_567 .
O14 K1 Zn1 160.1(2) . .
N8 K1 Zn1 112.4(3) . .
O7 K1 Zn1 64.90(11) 2_567 .
O2 K1 Zn1 31.26(7) 2_567 .
O4 K1 Zn1 30.87(7) . .
O3 K1 Zn1 74.43(8) . .
C5 K1 Zn1 50.78(9) . .
O16 K1 Zn1 140.1(2) . .
O1 K1 Zn1 69.84(6) 2_567 .
C4 K1 Zn1 49.12(8) 2_567 .
S4 K1 Zn1 156.80(10) . .
C1 N1 C2 106.7(4) . .
C1 N1 Rh1 140.9(3) . .
C2 N1 Rh1 111.2(3) . .
C1 N2 C3 106.7(4) . .
C1 N2 Rh2 140.6(3) . .
C3 N2 Rh2 112.6(3) . .
C10 N3 C6 118.8(4) . .
C10 N3 Rh3 120.5(3) . .
C6 N3 Rh3 120.7(3) . .
C43 N4 Rh1 166.5(5) . .
C41 N5 Rh2 170.9(7) . .
C45 N6 Rh3 171.4(6) . .
C47 N7 Rh3 172.3(5) . .
C54 N8 K1 150.9(15) . .
C4 O1 Rh1 116.0(3) . .
C4 O1 K1 82.6(3) . 2_567
Rh1 O1 K1 153.43(14) . 2_567
C4 O2 Zn1 133.2(3) . .
C4 O2 K1 113.7(3) . 2_567
Zn1 O2 K1 104.45(14) . 2_567
C5 O3 Rh2 118.3(3) . .
C5 O3 K1 89.2(3) . .
Rh2 O3 K1 141.49(19) . .
C5 O4 Zn1 135.6(3) . .
C5 O4 K1 94.1(3) . .
Zn1 O4 K1 104.48(14) . .
S1 O5 Zn1 139.1(3) . .
S1 O7 K1 136.3(3) . 2_567
S4 O14 K1 116.0(5) . .
S4 O16 K1 90.9(7) . .
N2 C1 N1 111.3(4) . .
N2 C1 C8 124.8(4) . .
N1 C1 C8 123.8(4) . .
N1 C2 C3 107.5(4) . .
N1 C2 C4 117.5(4) . .
C3 C2 C4 135.0(4) . .
N2 C3 C2 107.7(4) . .
N2 C3 C5 116.6(4) . .
C2 C3 C5 135.6(4) . .
O2 C4 O1 122.9(4) . .
O2 C4 C2 122.6(4) . .
O1 C4 C2 114.5(4) . .
O2 C4 K1 46.9(2) . 2_567
O1 C4 K1 76.2(3) . 2_567
C2 C4 K1 169.1(3) . 2_567
O4 C5 O3 122.2(4) . .
O4 C5 C3 122.2(4) . .
O3 C5 C3 115.6(4) . .
O4 C5 K1 62.4(2) . .
O3 C5 K1 67.2(3) . .
C3 C5 K1 150.8(3) . .
N3 C6 C7 120.3(4) . .
C6 C7 C8 121.3(4) . .
C9 C8 C7 116.0(4) . .
C9 C8 C1 121.9(4) . .
C7 C8 C1 122.0(4) . .
C10 C9 C8 120.2(5) . .
N3 C10 C9 123.3(5) . .
C12 C11 C15 107.1(5) . .
C12 C11 C16 129.1(5) . .
C15 C11 C16 123.8(5) . .
C12 C11 Rh1 71.8(3) . .
C15 C11 Rh1 69.9(3) . .
C16 C11 Rh1 122.8(4) . .
C11 C12 C13 109.5(5) . .
C11 C12 C17 126.6(6) . .
C13 C12 C17 123.9(6) . .
C11 C12 Rh1 69.8(3) . .
C13 C12 Rh1 69.9(3) . .
C17 C12 Rh1 125.2(4) . .
C14 C13 C12 107.2(5) . .
C14 C13 C18 129.1(6) . .
C12 C13 C18 123.2(6) . .
C14 C13 Rh1 70.7(3) . .
C12 C13 Rh1 70.8(3) . .
C18 C13 Rh1 130.2(4) . .
C13 C14 C15 108.3(5) . .
C13 C14 C19 127.0(7) . .
C15 C14 C19 124.7(6) . .
C13 C14 Rh1 70.4(3) . .
C15 C14 Rh1 69.6(3) . .
C19 C14 Rh1 126.2(4) . .
C14 C15 C11 107.9(5) . .
C14 C15 C20 127.6(6) . .
C11 C15 C20 124.5(6) . .
C14 C15 Rh1 71.3(3) . .
C11 C15 Rh1 70.1(3) . .
C20 C15 Rh1 124.2(4) . .
C22 C21 C25 106.6(8) . .
C22 C21 C26 125.9(14) . .
C25 C21 C26 127.4(14) . .
C22 C21 Rh2 73.1(5) . .
C25 C21 Rh2 69.4(5) . .
C26 C21 Rh2 120.9(7) . .
C21 C22 C23 112.9(8) . .
C21 C22 C27 124.2(10) . .
C23 C22 C27 122.6(10) . .
C21 C22 Rh2 70.6(5) . .
C23 C22 Rh2 71.5(4) . .
C27 C22 Rh2 120.5(7) . .
C22 C23 C24 106.6(7) . .
C22 C23 C28 126.8(9) . .
C24 C23 C28 125.9(8) . .
C22 C23 Rh2 70.2(4) . .
C24 C23 Rh2 69.9(4) . .
C28 C23 Rh2 131.8(5) . .
C25 C24 C23 104.4(8) . .
C25 C24 C29 129.2(10) . .
C23 C24 C29 126.3(9) . .
C25 C24 Rh2 68.1(4) . .
C23 C24 Rh2 70.7(4) . .
C29 C24 Rh2 125.1(5) . .
C21 C25 C24 109.4(8) . .
C21 C25 C30 124.3(14) . .
C24 C25 C30 126.2(16) . .
C21 C25 Rh2 70.6(5) . .
C24 C25 Rh2 72.2(4) . .
C30 C25 Rh2 120.6(6) . .
C35 C31 C32 108.7(5) . .
C35 C31 C36 127.2(6) . .
C32 C31 C36 124.0(6) . .
C35 C31 Rh3 71.5(3) . .
C32 C31 Rh3 70.4(3) . .
C36 C31 Rh3 127.5(4) . .
C33 C32 C31 106.9(5) . .
C33 C32 C37 126.9(5) . .
C31 C32 C37 126.1(6) . .
C33 C32 Rh3 70.7(3) . .
C31 C32 Rh3 70.1(3) . .
C37 C32 Rh3 126.6(4) . .
C32 C33 C34 108.8(5) . .
C32 C33 C38 125.5(6) . .
C34 C33 C38 125.7(6) . .
C32 C33 Rh3 70.5(3) . .
C34 C33 Rh3 71.0(3) . .
C38 C33 Rh3 126.1(4) . .
C35 C34 C33 106.4(5) . .
C35 C34 C39 128.5(6) . .
C33 C34 C39 125.2(6) . .
C35 C34 Rh3 70.1(3) . .
C33 C34 Rh3 69.7(3) . .
C39 C34 Rh3 125.8(5) . .
C31 C35 C34 109.2(5) . .
C31 C35 C40 126.3(6) . .
C34 C35 C40 124.5(6) . .
C31 C35 Rh3 70.6(3) . .
C34 C35 Rh3 71.0(3) . .
C40 C35 Rh3 125.5(5) . .
N5 C41 C42 179.3(10) . .
N4 C43 C44 174.5(7) . .
N6 C45 C46 174.4(11) . .
N7 C47 C48 179.0(8) . .
F3 C49 F1 110.2(12) . .
F3 C49 F2 109.6(8) . .
F1 C49 F2 106.8(9) . .
F3 C49 S1 114.6(8) . .
F1 C49 S1 111.8(6) . .
F2 C49 S1 103.4(9) . .
F5 C50 F4 104.5(10) . .
F5 C50 F6 108.0(8) . .
F4 C50 F6 110.5(9) . .
F5 C50 S2 114.3(8) . .
F4 C50 S2 112.0(6) . .
F6 C50 S2 107.5(8) . .
F7 C51 F8 113.7(8) . .
F7 C51 F9 105.7(8) . .
F8 C51 F9 106.6(7) . .
F7 C51 S3 112.1(6) . .
F8 C51 S3 108.2(7) . .
F9 C51 S3 110.5(6) . .
F12 C52 F11 105.6(13) . .
F12 C52 F10 101.4(15) . .
F11 C52 F10 101.0(19) . .
F12 C52 S4 120.8(14) . .
F11 C52 S4 115.0(13) . .
F10 C52 S4 110.5(11) . .
F13 C53 F14 113.4(14) . .
F13 C53 F15 106.9(14) . .
F14 C53 F15 106.7(13) . .
F13 C53 S5 109.2(11) . .
F14 C53 S5 113.5(12) . .
F15 C53 S5 106.6(11) . .
N8 C54 C55 149(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N4 2.086(5) .
Rh1 N1 2.127(4) .
Rh1 C15 2.133(5) .
Rh1 C11 2.137(5) .
Rh1 O1 2.138(4) .
Rh1 C13 2.151(6) .
Rh1 C14 2.156(6) .
Rh1 C12 2.163(5) .
Rh2 N5 2.075(6) .
Rh2 C25 2.090(8) .
Rh2 C21 2.106(7) .
Rh2 O3 2.115(4) .
Rh2 C22 2.138(7) .
Rh2 N2 2.143(4) .
Rh2 C24 2.145(6) .
Rh2 C23 2.155(6) .
Rh3 N7 2.095(5) .
Rh3 N6 2.118(5) .
Rh3 C31 2.144(6) .
Rh3 C32 2.147(6) .
Rh3 C33 2.150(5) .
Rh3 N3 2.154(4) .
Rh3 C35 2.155(5) .
Rh3 C34 2.167(6) .
Zn1 O4 2.024(4) 2_567
Zn1 O4 2.024(4) .
Zn1 O2 2.046(3) 2_567
Zn1 O2 2.046(3) .
Zn1 O5 2.156(4) .
Zn1 O5 2.156(4) 2_567
Zn1 K1 3.8189(13) 2_567
Zn1 K1 3.8189(13) .
S1 O7 1.410(6) .
S1 O5 1.434(4) .
S1 O6 1.436(5) .
S1 C49 1.816(10) .
S2 O8 1.395(7) .
S2 O9 1.423(8) .
S2 O10 1.427(8) .
S2 C50 1.816(9) .
S3 O13 1.410(8) .
S3 O12 1.438(6) .
S3 O11 1.457(10) .
S3 C51 1.831(9) .
S4 O16 1.326(11) .
S4 O14 1.402(11) .
S4 O15 1.420(14) .
S4 C52 1.730(17) .
S4 K1 3.533(3) .
S5 O19 1.303(12) .
S5 O18 1.429(9) .
S5 O17 1.566(9) .
S5 C53 1.754(15) .
K1 O14 2.687(8) .
K1 N8 2.729(12) .
K1 O7 2.733(6) 2_567
K1 O2 2.754(4) 2_567
K1 O4 2.772(4) .
K1 O3 2.875(4) .
K1 C5 3.119(5) .
K1 O16 3.253(16) .
K1 O1 3.379(4) 2_567
K1 C4 3.451(5) 2_567
N1 C1 1.337(6) .
N1 C2 1.362(6) .
N2 C1 1.335(6) .
N2 C3 1.360(6) .
N3 C10 1.329(7) .
N3 C6 1.353(6) .
N4 C43 1.130(7) .
N5 C41 1.108(9) .
N6 C45 1.111(9) .
N7 C47 1.168(8) .
N8 C54 1.132(13) .
O1 C4 1.258(5) .
O1 K1 3.379(4) 2_567
O2 C4 1.248(6) .
O2 K1 2.754(4) 2_567
O3 C5 1.253(6) .
O4 C5 1.245(6) .
O7 K1 2.733(6) 2_567
F1 C49 1.301(10) .
F2 C49 1.453(15) .
F3 C49 1.227(15) .
F4 C50 1.302(12) .
F5 C50 1.294(13) .
F6 C50 1.369(13) .
F7 C51 1.296(11) .
F8 C51 1.336(10) .
F9 C51 1.341(10) .
F10 C52 1.371(16) .
F11 C52 1.313(14) .
F12 C52 1.282(14) .
F13 C53 1.287(12) .
F14 C53 1.289(14) .
F15 C53 1.354(16) .
C1 C8 1.454(7) .
C2 C3 1.382(6) .
C2 C4 1.492(7) .
C3 C5 1.486(6) .
C4 K1 3.451(5) 2_567
C6 C7 1.385(7) .
C7 C8 1.400(6) .
C8 C9 1.390(7) .
C9 C10 1.367(8) .
C11 C12 1.412(8) .
C11 C15 1.461(8) .
C11 C16 1.503(9) .
C12 C13 1.448(8) .
C12 C17 1.489(8) .
C13 C14 1.433(8) .
C13 C18 1.482(9) .
C14 C15 1.436(9) .
C14 C19 1.486(9) .
C15 C20 1.493(9) .
C21 C22 1.322(12) .
C21 C25 1.434(17) .
C21 C26 1.521(15) .
C22 C23 1.409(10) .
C22 C27 1.560(12) .
C23 C24 1.450(12) .
C23 C28 1.492(11) .
C24 C25 1.437(15) .
C24 C29 1.503(13) .
C25 C30 1.530(16) .
C31 C35 1.398(9) .
C31 C32 1.450(8) .
C31 C36 1.518(8) .
C32 C33 1.425(8) .
C32 C37 1.492(9) .
C33 C34 1.451(8) .
C33 C38 1.502(8) .
C34 C35 1.440(9) .
C34 C39 1.509(10) .
C35 C40 1.490(9) .
C41 C42 1.488(12) .
C43 C44 1.448(8) .
C45 C46 1.503(12) .
C47 C48 1.410(10) .
C54 C55 1.493(9) .
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 0.500 0.500 221.4 19.2
2 0.337 0.646 0.093 17.4 0.6
3 0.416 0.119 0.773 8.1 0.5
4 0.583 0.881 0.227 8.1 -0.1
5 0.663 0.354 0.907 17.4 0.4
