#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208401.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_7208401
loop_
_publ_author_name
'Nozaki, Tomonori'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Honeycomb frameworks with a very large mesh of 39 × 29 Å
 diameters stabilized by π-stacked coronene molecules
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5398
_journal_paper_doi               10.1039/c2ce25806d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C144 H84 F12 N12 O24 Rh6'
_chemical_formula_sum            'C144 H84 F12 N12 O24 Rh6'
_chemical_formula_weight         3211.73
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.556(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.709(3)
_cell_length_b                   28.892(4)
_cell_length_c                   20.386(3)
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      1.78
_cell_volume                     10641(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44330
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204.00
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.016
_platon_squeeze_details
;
;
_refine_diff_density_max         1.590
_refine_diff_density_min         -1.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12468
_refine_ls_number_restraints     66
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                7848
_reflns_number_total             12468
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           Rhm-FPhTPTcoronene
_cod_database_code               7208401
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 -X,-Y,-Z
4 +X,-Y,+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh -0.206986(18) 0.280742(12) 0.02686(2) 0.03834(14) Uani 1.0 8 d .
Rh2 Rh 0.43919(3) 0.5000 0.45270(3) 0.03917(16) Uani 1.0 4 d .
F1 F -0.3909(5) 0.4051(3) 0.1891(6) 0.237(5) Uani 1.0 8 d .
F2 F -0.0004(13) 0.1777(7) 0.3538(11) 0.092(8) Uani 0.1800 8 d .
F3 F -0.1270(3) 0.04952(15) 0.2274(3) 0.0868(16) Uani 0.8200 8 d .
F4 F 0.5403(7) 0.5000 0.1621(4) 0.169(4) Uani 1.0 4 d .
F5 F 0.3745(9) 0.2611(6) 0.4316(12) 0.259(11) Uani 0.5000 8 d .
O1 O -0.27827(17) 0.30505(11) 0.06752(19) 0.0439(8) Uani 1.0 8 d .
O2 O -0.35953(17) 0.24704(11) 0.01793(19) 0.0435(8) Uani 1.0 8 d .
O3 O -0.15731(17) 0.23971(11) 0.11391(18) 0.0413(8) Uani 1.0 8 d .
O4 O -0.23823(17) 0.18165(11) 0.06349(19) 0.0428(8) Uani 1.0 8 d .
O5 O 0.4885(2) 0.5000 0.3818(3) 0.0462(12) Uani 1.0 4 d .
O6 O 0.6024(3) 0.5000 0.4714(3) 0.0517(13) Uani 1.0 4 d .
O7 O 0.44286(18) 0.42909(12) 0.4559(2) 0.0498(9) Uani 1.0 8 d .
N1 N -0.13248(19) 0.33929(13) 0.0792(3) 0.0412(10) Uani 1.0 8 d .
N2 N -0.0473(3) 0.5000 0.1415(3) 0.0392(13) Uani 1.0 4 d .
N3 N 0.06295(19) 0.45855(12) 0.2106(2) 0.0373(9) Uani 1.0 8 d .
N4 N 0.3250(3) 0.5000 0.3687(3) 0.0395(13) Uani 1.0 4 d .
C1 C -0.3392(3) 0.28337(16) 0.0549(3) 0.0434(12) Uani 1.0 8 d .
C2 C -0.3864(4) 0.3038(2) 0.0880(4) 0.0621(14) Uani 1.0 8 d .
C3 C -0.3675(5) 0.3467(3) 0.1227(6) 0.109(3) Uani 1.0 8 d .
C4 C -0.4139(6) 0.3644(4) 0.1492(8) 0.130(3) Uani 1.0 8 d .
C5 C -0.4765(5) 0.3438(3) 0.1508(6) 0.110(3) Uani 1.0 8 d .
C6 C -0.4935(4) 0.3015(3) 0.1188(5) 0.0790(19) Uani 1.0 8 d .
C7 C -0.4478(4) 0.2813(2) 0.0885(4) 0.0624(15) Uani 1.0 8 d .
C8 C -0.1817(3) 0.19946(16) 0.1134(3) 0.0420(11) Uani 1.0 8 d .
C9 C -0.1412(3) 0.16991(18) 0.1775(3) 0.0483(13) Uani 1.0 8 d .
C10 C -0.0882(4) 0.1895(3) 0.2386(4) 0.0653(17) Uani 1.0 8 d .
C11 C -0.0511(5) 0.1607(3) 0.2963(5) 0.090(3) Uani 1.0 8 d .
C12 C -0.0644(4) 0.1128(3) 0.2943(4) 0.076(2) Uani 1.0 8 d .
C13 C -0.1147(3) 0.0952(2) 0.2324(4) 0.0605(16) Uani 1.0 8 d .
C14 C -0.1545(3) 0.12217(17) 0.1742(3) 0.0488(13) Uani 1.0 8 d .
C15 C -0.1637(3) 0.38047(16) 0.0624(3) 0.0424(12) Uani 1.0 8 d .
C16 C -0.1248(3) 0.42107(16) 0.0902(3) 0.0433(12) Uani 1.0 8 d .
C17 C -0.0513(3) 0.41736(16) 0.1384(3) 0.0391(11) Uani 1.0 8 d .
C18 C -0.0212(3) 0.37403(17) 0.1570(3) 0.0434(12) Uani 1.0 8 d .
C19 C -0.0625(3) 0.33599(16) 0.1267(3) 0.0431(12) Uani 1.0 8 d .
C20 C -0.0087(3) 0.46063(15) 0.1660(3) 0.0374(11) Uani 1.0 8 d .
C21 C 0.0955(3) 0.5000 0.2311(4) 0.0404(16) Uani 1.0 4 d .
C22 C 0.1745(3) 0.5000 0.2767(4) 0.0415(16) Uani 1.0 4 d .
C23 C 0.2133(3) 0.54099(16) 0.2998(3) 0.0506(14) Uani 1.0 8 d .
C24 C 0.2879(3) 0.53936(19) 0.3453(4) 0.0571(16) Uani 1.0 8 d .
C25 C 0.5578(4) 0.5000 0.4057(4) 0.0427(16) Uani 1.0 4 d .
C26 C 0.5908(4) 0.5000 0.3515(5) 0.056(2) Uani 1.0 4 d .
C27 C 0.5507(5) 0.5000 0.2817(5) 0.066(3) Uani 1.0 4 d .
C28 C 0.5839(7) 0.5000 0.2344(6) 0.084(3) Uani 1.0 4 d .
C29 C 0.6556(8) 0.5000 0.2543(8) 0.095(4) Uani 1.0 4 d .
C30 C 0.6999(7) 0.5000 0.3254(7) 0.103(5) Uani 1.0 4 d .
C31 C 0.6686(6) 0.5000 0.3746(7) 0.110(5) Uani 1.0 4 d .
C32 C 0.5000 0.4097(3) 0.5000 0.0464(17) Uani 1.0 4 d .
C33 C 0.5000 0.3587(3) 0.5000 0.069(3) Uani 1.0 4 d .
C34 C 0.4355(5) 0.3335(3) 0.4655(6) 0.116(4) Uani 1.0 8 d .
C35 C 0.4354(8) 0.2853(4) 0.4700(11) 0.198(8) Uani 1.0 8 d .
C36 C 0.5000 0.2606(5) 0.5000 0.232(15) Uani 1.0 4 d .
C37 C 0.0366(3) 0.37269(19) 0.0234(4) 0.0533(14) Uani 1.0 8 d .
C38 C 0.0748(3) 0.41523(17) 0.0491(3) 0.0423(12) Uani 1.0 8 d .
C39 C 0.1507(3) 0.41617(19) 0.0982(3) 0.0482(13) Uani 1.0 8 d .
C40 C 0.1865(3) 0.4568(2) 0.1208(3) 0.0520(14) Uani 1.0 8 d .
C41 C 0.1499(4) 0.5000 0.0978(4) 0.0436(17) Uani 1.0 4 d .
C42 C 0.0745(4) 0.5000 0.0489(4) 0.0426(16) Uani 1.0 4 d .
C43 C 0.0384(3) 0.45722(17) 0.0246(3) 0.0427(12) Uani 1.0 8 d .
H3 H -0.3236 0.3625 0.1272 0.1314 Uiso 1.0 8 calc R
H5 H -0.5056 0.3582 0.1726 0.1318 Uiso 1.0 8 calc R
H6 H -0.5364 0.2856 0.1169 0.0948 Uiso 1.0 8 calc R
H7 H -0.4596 0.2513 0.0679 0.0749 Uiso 1.0 8 calc R
H10 H -0.0776 0.2217 0.2408 0.0784 Uiso 1.0 8 calc R
H12 H -0.0391 0.0936 0.3345 0.0916 Uiso 1.0 8 calc R
H14 H -0.1905 0.1087 0.1322 0.0586 Uiso 1.0 8 calc R
H15 H -0.2142 0.3825 0.0302 0.0508 Uiso 1.0 8 calc R
H16 H -0.1478 0.4505 0.0767 0.0520 Uiso 1.0 8 calc R
H18 H 0.0284 0.3706 0.1910 0.0521 Uiso 1.0 8 calc R
H19 H -0.0409 0.3062 0.1397 0.0518 Uiso 1.0 8 calc R
H23 H 0.1891 0.5699 0.2848 0.0607 Uiso 1.0 8 calc R
H24 H 0.3138 0.5677 0.3605 0.0685 Uiso 1.0 8 calc R
H27 H 0.4982 0.5000 0.2644 0.0788 Uiso 1.0 4 calc R
H29 H 0.6765 0.5000 0.2197 0.1139 Uiso 1.0 4 calc R
H30 H 0.7522 0.5000 0.3408 0.1235 Uiso 1.0 4 calc R
H31 H 0.6993 0.5000 0.4243 0.1319 Uiso 1.0 4 calc R
H34 H 0.3907 0.3493 0.4384 0.1389 Uiso 1.0 8 calc R
H36 H 0.5000 0.2277 0.5000 0.2784 Uiso 1.0 4 calc R
H37 H 0.0620 0.3441 0.0387 0.0640 Uiso 1.0 8 calc R
H39 H 0.1764 0.3879 0.1152 0.0578 Uiso 1.0 8 calc R
H40 H 0.2372 0.4566 0.1526 0.0624 Uiso 1.0 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 87.95(9) yes 7_455 .
Rh1 Rh1 O2 88.15(9) yes 7_455 7_455
Rh1 Rh1 O3 88.43(9) yes 7_455 .
Rh1 Rh1 O4 87.69(9) yes 7_455 7_455
Rh1 Rh1 N1 176.38(13) yes 7_455 .
O1 Rh1 O2 176.07(12) yes . 7_455
O1 Rh1 O3 90.91(15) yes . .
O1 Rh1 O4 88.93(15) yes . 7_455
O1 Rh1 N1 88.44(16) yes . .
O2 Rh1 O3 89.41(15) yes 7_455 .
O2 Rh1 O4 90.48(15) yes 7_455 7_455
O2 Rh1 N1 95.47(16) yes 7_455 .
O3 Rh1 O4 176.12(13) yes . 7_455
O3 Rh1 N1 91.69(14) yes . .
O4 Rh1 N1 92.18(14) yes 7_455 .
Rh2 Rh2 O5 87.92(11) yes 2_656 .
Rh2 Rh2 O6 88.01(14) yes 2_656 2_656
Rh2 Rh2 O7 87.89(9) yes 2_656 .
Rh2 Rh2 O7 87.89(9) yes 2_656 4_565
Rh2 Rh2 N4 177.68(19) yes 2_656 .
O5 Rh2 O6 175.93(18) yes . 2_656
O5 Rh2 O7 90.12(13) yes . .
O5 Rh2 O7 90.12(13) yes . 4_565
O5 Rh2 N4 94.4(3) yes . .
O6 Rh2 O7 89.73(13) yes 2_656 .
O6 Rh2 O7 89.73(13) yes 2_656 4_565
O6 Rh2 N4 89.7(3) yes 2_656 .
O7 Rh2 O7 175.76(12) yes . 4_565
O7 Rh2 N4 92.10(9) yes . .
O7 Rh2 N4 92.10(9) yes 4_565 .
Rh1 O1 C1 119.7(4) yes . .
Rh1 O2 C1 119.2(4) yes 7_455 .
Rh1 O3 C8 118.9(3) yes . .
Rh1 O4 C8 118.9(3) yes 7_455 .
Rh2 O5 C25 118.6(6) yes . .
Rh2 O6 C25 119.0(6) yes 2_656 .
Rh2 O7 C32 118.6(4) yes . .
Rh1 N1 C15 114.4(3) yes . .
Rh1 N1 C19 126.1(3) yes . .
C15 N1 C19 119.5(4) yes . .
C20 N2 C20 115.0(5) yes . 4_565
C20 N3 C21 114.4(4) yes . .
Rh2 N4 C24 121.2(3) yes . .
Rh2 N4 C24 121.2(3) yes . 4_565
C24 N4 C24 117.2(5) yes . 4_565
O1 C1 O2 125.0(6) yes . .
O1 C1 C2 115.0(5) yes . .
O2 C1 C2 120.0(5) yes . .
C1 C2 C3 119.7(7) yes . .
C1 C2 C7 122.2(6) yes . .
C3 C2 C7 118.0(9) yes . .
C2 C3 C4 117.1(9) yes . .
F1 C4 C3 116.2(10) yes . .
F1 C4 C5 115.7(13) yes . .
C3 C4 C5 127.4(10) yes . .
C4 C5 C6 115.1(11) yes . .
C5 C6 C7 120.4(8) yes . .
C2 C7 C6 121.8(6) yes . .
O3 C8 O4 126.0(5) yes . .
O3 C8 C9 116.8(4) yes . .
O4 C8 C9 117.2(5) yes . .
C8 C9 C10 119.9(5) yes . .
C8 C9 C14 119.6(5) yes . .
C10 C9 C14 120.3(5) yes . .
C9 C10 C11 118.1(6) yes . .
F2 C11 C10 119.8(11) yes . .
F2 C11 C12 117.8(11) yes . .
C10 C11 C12 122.4(7) yes . .
C11 C12 C13 117.1(6) yes . .
F3 C13 C12 118.9(6) yes . .
F3 C13 C14 118.1(5) yes . .
C12 C13 C14 123.0(6) yes . .
C9 C14 C13 119.0(5) yes . .
N1 C15 C16 122.0(4) yes . .
C15 C16 C17 118.1(5) yes . .
C16 C17 C18 118.6(4) yes . .
C16 C17 C20 118.3(4) yes . .
C18 C17 C20 123.1(4) yes . .
C17 C18 C19 119.8(4) yes . .
N1 C19 C18 122.0(5) yes . .
N2 C20 N3 125.0(4) yes . .
N2 C20 C17 114.8(4) yes . .
N3 C20 C17 120.1(4) yes . .
N3 C21 N3 126.0(5) yes . 4_565
N3 C21 C22 116.9(3) yes . .
N3 C21 C22 116.9(3) yes 4_565 .
C21 C22 C23 121.3(3) yes . .
C21 C22 C23 121.3(3) yes . 4_565
C23 C22 C23 117.4(5) yes . 4_565
C22 C23 C24 119.3(5) yes . .
N4 C24 C23 123.4(5) yes . .
O5 C25 O6 126.5(9) yes . .
O5 C25 C26 116.3(7) yes . .
O6 C25 C26 117.2(7) yes . .
C25 C26 C27 123.2(8) yes . .
C25 C26 C31 119.4(9) yes . .
C27 C26 C31 117.4(11) yes . .
C26 C27 C28 120.7(10) yes . .
F4 C28 C27 119.1(12) yes . .
F4 C28 C29 117.9(15) yes . .
C27 C28 C29 123.1(12) yes . .
C28 C29 C30 119.0(17) yes . .
C29 C30 C31 119.6(13) yes . .
C26 C31 C30 120.1(11) yes . .
O7 C32 O7 127.1(8) yes . 2_656
O7 C32 C33 116.5(4) yes . .
O7 C32 C33 116.5(4) yes 2_656 .
C32 C33 C34 121.6(5) yes . .
C32 C33 C34 121.6(5) yes . 2_656
C34 C33 C34 116.7(8) yes . 2_656
C33 C34 C35 120.9(9) yes . .
F5 C35 C34 120.4(12) yes . .
F5 C35 C36 116.4(12) yes . .
C34 C35 C36 121.6(11) yes . .
C35 C36 C35 117.3(13) yes . 2_656
C37 C37 C38 120.5(5) yes 2_555 .
C37 C38 C39 121.6(5) yes . .
C37 C38 C43 119.7(4) yes . .
C39 C38 C43 118.6(5) yes . .
C38 C39 C40 120.8(5) yes . .
C39 C40 C41 121.5(5) yes . .
C40 C41 C40 122.4(6) yes . 4_565
C40 C41 C42 118.8(3) yes . .
C40 C41 C42 118.8(3) yes 4_565 .
C41 C42 C43 119.0(3) yes . .
C41 C42 C43 119.0(3) yes . 4_565
C43 C42 C43 122.0(6) yes . 4_565
C38 C43 C42 121.3(4) yes . .
C38 C43 C43 119.7(5) yes . 2_555
C42 C43 C43 119.0(5) yes . 2_555
C2 C3 H3 121.451 no . .
C4 C3 H3 121.416 no . .
C4 C5 H5 122.447 no . .
C6 C5 H5 122.421 no . .
C5 C6 H6 119.819 no . .
C7 C6 H6 119.817 no . .
C2 C7 H7 119.128 no . .
C6 C7 H7 119.102 no . .
C9 C10 H10 120.977 no . .
C11 C10 H10 120.967 no . .
C11 C12 H12 121.479 no . .
C13 C12 H12 121.456 no . .
C9 C14 H14 120.466 no . .
C13 C14 H14 120.492 no . .
N1 C15 H15 118.972 no . .
C16 C15 H15 118.986 no . .
C15 C16 H16 120.969 no . .
C17 C16 H16 120.956 no . .
C17 C18 H18 120.135 no . .
C19 C18 H18 120.115 no . .
N1 C19 H19 119.015 no . .
C18 C19 H19 119.011 no . .
C22 C23 H23 120.344 no . .
C24 C23 H23 120.316 no . .
N4 C24 H24 118.301 no . .
C23 C24 H24 118.345 no . .
C26 C27 H27 119.567 no . .
C28 C27 H27 119.708 no . .
C28 C29 H29 120.496 no . .
C30 C29 H29 120.478 no . .
C29 C30 H30 120.160 no . .
C31 C30 H30 120.218 no . .
C26 C31 H31 119.893 no . .
C30 C31 H31 119.993 no . .
C33 C34 H34 119.530 no . .
C35 C34 H34 119.531 no . .
C35 C36 H36 121.337 no . .
C35 C36 H36 121.337 no 2_656 .
C37 C37 H37 119.733 no 2_555 .
C38 C37 H37 119.735 no . .
C38 C39 H39 119.597 no . .
C40 C39 H39 119.609 no . .
C39 C40 H40 119.256 no . .
C41 C40 H40 119.241 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh1 Rh1 2.3970(5) yes 7_455
Rh1 O1 2.021(4) yes .
Rh1 O2 2.038(4) yes 7_455
Rh1 O3 2.031(4) yes .
Rh1 O4 2.037(4) yes 7_455
Rh1 N1 2.214(4) yes .
Rh2 Rh2 2.4021(8) yes 2_656
Rh2 O5 2.039(7) yes .
Rh2 O6 2.020(7) yes 2_656
Rh2 O7 2.050(4) yes .
Rh2 O7 2.050(4) yes 4_565
Rh2 N4 2.217(5) yes .
F1 C4 1.400(14) yes .
F2 C11 1.29(2) yes .
F3 C13 1.338(8) yes .
F4 C28 1.378(13) yes .
F5 C35 1.339(19) yes .
O1 C1 1.286(7) yes .
O2 C1 1.260(6) yes .
O3 C8 1.257(6) yes .
O4 C8 1.278(6) yes .
O5 C25 1.253(9) yes .
O6 C25 1.275(9) yes .
O7 C32 1.257(5) yes .
N1 C15 1.320(6) yes .
N1 C19 1.335(6) yes .
N2 C20 1.348(5) yes .
N2 C20 1.348(5) yes 4_565
N3 C20 1.341(5) yes .
N3 C21 1.344(5) yes .
N4 C24 1.333(6) yes .
N4 C24 1.333(6) yes 4_565
C1 C2 1.473(11) yes .
C2 C3 1.402(11) yes .
C2 C7 1.377(10) yes .
C3 C4 1.336(19) yes .
C4 C5 1.381(17) yes .
C5 C6 1.363(12) yes .
C6 C7 1.405(13) yes .
C8 C9 1.497(7) yes .
C9 C10 1.386(8) yes .
C9 C14 1.401(8) yes .
C10 C11 1.387(10) yes .
C11 C12 1.407(11) yes .
C12 C13 1.355(9) yes .
C13 C14 1.373(8) yes .
C15 C16 1.392(7) yes .
C16 C17 1.392(6) yes .
C17 C18 1.373(7) yes .
C17 C20 1.486(6) yes .
C18 C19 1.361(7) yes .
C21 C22 1.460(8) yes .
C22 C23 1.386(6) yes .
C22 C23 1.386(6) yes 4_565
C23 C24 1.392(7) yes .
C25 C26 1.489(15) yes .
C26 C27 1.323(13) yes .
C26 C31 1.413(14) yes .
C27 C28 1.36(2) yes .
C28 C29 1.31(2) yes .
C29 C30 1.361(18) yes .
C30 C31 1.37(3) yes .
C32 C33 1.473(13) yes .
C33 C34 1.388(10) yes .
C33 C34 1.388(10) yes 2_656
C34 C35 1.396(14) yes .
C35 C36 1.371(15) yes .
C37 C37 1.376(7) yes 2_555
C37 C38 1.427(7) yes .
C38 C39 1.430(6) yes .
C38 C43 1.397(7) yes .
C39 C40 1.353(8) yes .
C40 C41 1.423(7) yes .
C41 C42 1.421(10) yes .
C42 C43 1.413(6) yes .
C42 C43 1.413(6) yes 4_565
C43 C43 1.443(6) yes 2_555
C3 H3 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C27 H27 0.950 no .
C29 H29 0.949 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C34 H34 0.950 no .
C36 H36 0.951 no .
C37 H37 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
F1 C6 3.576(11) no .
F2 C9 3.563(19) no .
F2 C13 3.53(2) no .
F3 C11 3.586(9) no .
F4 C26 3.581(13) no .
F4 C30 3.551(14) no .
F5 C35 3.541(19) no 2_656
O1 C3 2.718(13) no .
O1 C8 3.518(6) no .
O1 C8 3.452(7) no 7_455
O1 C15 3.170(7) no .
O2 C7 2.843(10) no .
O2 C8 3.536(6) no .
O2 C8 3.458(8) no 7_455
O3 C1 3.528(6) no .
O3 C1 3.479(8) no 7_455
O3 C10 2.766(7) no .
O3 C19 3.303(6) no .
O4 C1 3.514(6) no .
O4 C1 3.481(8) no 7_455
O4 C14 2.791(6) no .
O4 C15 3.095(6) no 7_455
O5 C27 2.769(14) no .
O5 C32 3.497(8) no .
O6 C27 3.584(12) no .
O6 C31 2.767(18) no .
O6 C32 3.487(8) no .
O7 C24 3.120(6) no 4_565
O7 C25 3.497(9) no .
O7 C25 3.490(9) no 2_656
O7 C34 2.777(9) no .
O7 C34 3.588(9) no 2_656
N1 C17 2.749(6) no .
N2 N3 2.386(6) no 4_565
N2 C16 2.711(6) no .
N2 C16 2.711(6) no 4_565
N2 C17 2.389(5) no 4_565
N2 C21 2.674(7) no .
N3 C18 2.908(6) no .
N3 C20 2.692(6) no 4_565
N3 C23 2.789(6) no 4_565
N4 C22 2.805(7) no .
N4 C23 2.399(7) no 4_565
C2 C5 2.819(15) no .
C3 C6 2.777(13) no .
C4 C7 2.660(12) no .
C9 C12 2.793(9) no .
C10 C13 2.767(9) no .
C11 C14 2.746(9) no .
C15 C18 2.705(6) no .
C16 C19 2.715(7) no .
C20 C22 3.593(7) no .
C22 C24 2.398(7) no 4_565
C23 C24 2.706(7) no 4_565
C26 C29 2.75(3) no .
C27 C30 2.711(17) no .
C28 C31 2.672(16) no .
C33 C35 2.423(14) no 2_656
C33 C36 2.834(17) no .
C34 C35 2.733(15) no 2_656
C37 C43 2.820(7) no 2_555
C38 C38 2.827(6) no 2_555
C38 C41 2.828(6) no .
C39 C42 2.815(7) no .
C40 C43 2.791(7) no .
C42 C42 2.814(10) no 2_555
Rh2 O7 3.100(4) no 3_666
Rh2 C32 2.872(8) no 3_666
F1 F4 3.010(10) no 1_455
F1 C28 2.996(11) no 1_455
F1 C29 3.024(10) no 1_455
F2 C33 3.16(3) no 7_556
F2 C34 3.40(3) no 7_556
F2 C34 3.03(3) no 8_455
F2 C35 3.46(3) no 7_556
F2 C35 3.28(4) no 8_455
F2 C36 3.47(3) no 7_556
F3 F3 2.861(7) no 4_555
F3 O5 3.378(7) no 5_445
F3 C24 3.450(10) no 5_445
F3 C27 3.527(10) no 5_445
F3 C40 3.447(7) no 8_455
F4 F1 3.010(10) no 1_655
F4 F1 3.010(10) no 4_665
O2 C6 3.491(8) no 2_455
O3 C6 3.406(9) no 8_555
O5 F3 3.378(7) no 5_555
O5 F3 3.378(7) no 8_555
O5 C32 3.497(8) no 3_666
O6 O7 2.871(7) no 3_666
O6 C32 3.487(8) no 3_666
O7 C12 3.460(9) no 8_555
N1 C37 3.469(9) no 2_555
N2 C42 3.598(12) no .
N3 C39 3.593(8) no .
N3 C40 3.585(9) no .
N3 C41 3.579(10) no .
N3 C42 3.598(10) no .
C5 C9 3.522(13) no 8_455
C5 C10 3.483(15) no 8_455
C6 O2 3.491(8) no 2_455
C6 O3 3.406(9) no 8_455
C7 C7 3.365(10) no 2_455
C9 C5 3.522(13) no 8_555
C10 C5 3.483(15) no 8_555
C11 C34 3.566(16) no 8_455
C12 O7 3.460(9) no 8_455
C15 C37 3.588(10) no 2_555
C15 C38 3.524(9) no 2_555
C15 C39 3.537(9) no 2_555
C16 C38 3.362(9) no 2_555
C16 C43 3.558(9) no 2_555
C18 C37 3.346(10) no .
C18 C37 3.568(9) no 2_555
C19 C37 3.558(10) no .
C19 C37 3.463(10) no 2_555
C20 C42 3.580(11) no .
C20 C43 3.364(9) no .
C21 C41 3.296(13) no .
C21 C42 3.569(12) no .
C22 C40 3.510(11) no .
C22 C40 3.510(11) no 4_565
C22 C41 3.482(12) no .
C23 C40 3.474(9) no 4_565
C24 F3 3.450(10) no 5_555
C25 O7 3.490(9) no 3_666
C27 F3 3.527(10) no 5_555
C27 F3 3.527(10) no 8_555
C28 F1 2.996(11) no 1_655
C28 F1 2.996(11) no 4_665
C29 F1 3.024(10) no 1_655
C29 F1 3.024(10) no 4_665
C33 F2 3.16(3) no 7_556
C33 F2 3.16(3) no 8_555
C34 F2 3.40(3) no 7_556
C34 F2 3.03(3) no 8_555
C34 C11 3.566(16) no 8_555
C35 F2 3.46(3) no 7_556
C35 F2 3.28(4) no 8_555
C36 F2 3.47(3) no 7_556
C36 F2 3.47(3) no 8_555
C37 N1 3.469(9) no 2_555
C37 C15 3.588(10) no 2_555
C37 C18 3.346(10) no .
C37 C18 3.568(9) no 2_555
C37 C19 3.558(10) no .
C37 C19 3.463(10) no 2_555
C38 C15 3.524(9) no 2_555
C38 C16 3.362(9) no 2_555
C39 N3 3.593(8) no .
C39 C15 3.537(9) no 2_555
C40 F3 3.447(7) no 8_555
C40 N3 3.585(9) no .
C40 C22 3.510(11) no .
C40 C23 3.474(9) no 4_565
C41 N3 3.579(10) no .
C41 N3 3.579(10) no 4_565
C41 C21 3.296(13) no .
C41 C22 3.482(12) no .
C42 N2 3.598(12) no .
C42 N3 3.598(10) no .
C42 N3 3.598(10) no 4_565
C42 C20 3.580(11) no .
C42 C20 3.580(11) no 4_565
C42 C21 3.569(12) no .
C42 C43 2.461(7) no 3_565
C43 C16 3.558(9) no 2_555
C43 C20 3.364(9) no .
C43 C43 2.862(7) no 3_565
Rh1 H15 2.9440 no .
Rh1 H19 3.2447 no .
Rh2 H24 3.1239 no .
Rh2 H24 3.1239 no 4_565
F1 H3 2.4923 no .
F1 H5 2.5420 no .
F2 H10 2.5375 no .
F2 H12 2.5296 no .
F3 H12 2.5242 no .
F3 H14 2.5114 no .
F4 H27 2.5333 no .
F4 H29 2.4635 no .
F5 H34 2.5650 no .
F5 H36 2.4972 no .
O1 H3 2.4286 no .
O1 H15 2.8182 no .
O2 H7 2.5597 no .
O2 H19 3.3913 no 7_455
O3 H10 2.4862 no .
O3 H19 2.8750 no .
O4 H14 2.4984 no .
O4 H15 2.5547 no 7_455
O5 H27 2.4765 no .
O6 H31 2.4556 no .
O7 H24 2.5115 no 4_565
O7 H34 2.4913 no .
N1 H16 3.2248 no .
N1 H18 3.2079 no .
N2 H16 2.3716 no .
N2 H16 2.3716 no 4_565
N3 H18 2.6194 no .
N3 H23 2.4780 no 4_565
N4 H23 3.2433 no .
N4 H23 3.2433 no 4_565
N4 H24 1.9694 no 4_565
C1 H3 2.6699 no .
C1 H7 2.6573 no .
C2 H6 3.2785 no .
C3 H5 3.2815 no .
C3 H7 3.2416 no .
C4 H6 3.1889 no .
C5 H3 3.2805 no .
C5 H7 3.2489 no .
C7 H3 3.2513 no .
C7 H5 3.2747 no .
C8 H10 2.6663 no .
C8 H14 2.6673 no .
C10 H12 3.3058 no .
C10 H14 3.2752 no .
C12 H10 3.3054 no .
C12 H14 3.2476 no .
C14 H10 3.2803 no .
C14 H12 3.2561 no .
C15 H19 3.1458 no .
C16 H18 3.2414 no .
C17 H15 3.2442 no .
C17 H19 3.2179 no .
C18 H16 3.2437 no .
C19 H15 3.1476 no .
C20 H16 2.6316 no .
C20 H18 2.6946 no .
C21 H23 2.6586 no .
C21 H23 2.6586 no 4_565
C22 H23 2.0378 no 4_565
C22 H24 3.2463 no .
C22 H24 3.2463 no 4_565
C23 H23 3.2360 no 4_565
C24 H24 3.1314 no 4_565
C25 H27 2.6411 no .
C25 H31 2.6592 no .
C26 H30 3.2743 no .
C27 H29 3.2022 no .
C27 H31 3.1972 no .
C28 H30 3.1560 no .
C29 H27 3.1898 no .
C29 H31 3.2202 no .
C31 H27 3.2088 no .
C31 H29 3.2235 no .
C32 H34 2.6651 no .
C32 H34 2.6651 no 2_656
C33 H34 2.0323 no 2_656
C34 H34 3.2284 no 2_656
C34 H36 3.2777 no .
C36 H34 3.2592 no .
C36 H34 3.2592 no 2_656
C37 H39 2.6759 no .
C38 H37 3.2917 no 2_555
C38 H40 3.2750 no .
C39 H37 2.6770 no .
C40 H40 2.6763 no 4_565
C41 H39 3.2774 no .
C41 H39 3.2774 no 4_565
C41 H40 2.0612 no 4_565
C42 H40 3.3033 no .
C42 H40 3.3033 no 4_565
C43 H37 3.2963 no .
C43 H39 3.2869 no .
H3 H15 3.5071 no .
H5 H6 2.3450 no .
H6 H7 2.3392 no .
H10 H19 3.4533 no .
H14 H15 3.0964 no 7_455
H15 H16 2.3411 no .
H16 H16 2.8620 no 4_565
H18 H19 2.2982 no .
H18 H23 3.4350 no 4_565
H23 H24 2.3226 no .
H24 H34 2.9389 no 4_565
H29 H30 2.3195 no .
H30 H31 2.3248 no .
H37 H37 2.3187 no 2_555
H37 H39 2.5103 no .
H39 H40 2.2863 no .
H40 H40 2.5095 no 4_565
F1 H29 3.0005 no 1_455
F2 H34 3.3379 no 8_455
F3 H24 3.3972 no 5_445
F3 H27 2.6870 no 5_445
F3 H40 2.5003 no 8_455
O2 H6 2.9151 no 2_455
O2 H7 3.2861 no 2_455
O2 H37 3.1684 no 8_455
O3 H6 2.4709 no 8_555
O4 H39 3.0654 no 8_455
O5 H12 2.8490 no 5_555
O5 H12 2.8490 no 8_555
O7 H12 2.7172 no 8_555
N1 H37 3.2254 no 2_555
C1 H6 3.3783 no 2_455
C6 H10 3.5617 no 8_455
C6 H19 3.3259 no 8_455
C7 H7 3.0986 no 2_455
C7 H19 3.5179 no 8_455
C8 H5 3.5954 no 8_555
C8 H6 2.8698 no 8_555
C9 H5 2.8318 no 8_555
C9 H6 3.0798 no 8_555
C10 H5 2.8468 no 8_555
C10 H6 3.1210 no 8_555
C11 H5 3.0454 no 8_555
C11 H34 3.5266 no 8_455
C12 H5 3.2395 no 8_555
C12 H24 3.4468 no 5_445
C12 H34 3.5628 no 8_455
C13 H5 3.1653 no 8_555
C13 H24 3.5195 no 5_445
C13 H27 3.4329 no 5_445
C13 H40 3.0985 no 8_455
C14 H5 3.0015 no 8_555
C14 H39 3.0720 no 8_455
C14 H40 3.0286 no 8_455
C15 H37 3.5592 no 2_555
C15 H39 3.5328 no 2_555
C18 H37 3.5218 no .
C19 H6 3.5682 no 8_555
C19 H37 3.5781 no .
C19 H37 3.3849 no 2_555
C22 H40 3.4640 no .
C22 H40 3.4640 no 4_565
C23 H40 3.2195 no 4_565
C25 H12 3.2937 no 5_555
C25 H12 3.2937 no 8_555
C32 H12 3.1469 no 7_556
C32 H12 3.1469 no 8_555
C33 H12 3.4342 no 7_556
C33 H12 3.4342 no 8_555
C34 H12 3.5895 no 8_555
C37 H18 3.4852 no .
C38 H16 3.5549 no 2_555
C39 H14 3.0078 no 8_555
C39 H15 3.4615 no 2_555
C39 H23 3.5919 no 4_565
C40 H14 3.0088 no 8_555
C40 H23 3.4125 no 4_565
C43 H16 3.5384 no 2_555
H5 C8 3.5954 no 8_455
H5 C9 2.8318 no 8_455
H5 C10 2.8468 no 8_455
H5 C11 3.0454 no 8_455
H5 C12 3.2395 no 8_455
H5 C13 3.1653 no 8_455
H5 C14 3.0015 no 8_455
H5 H10 3.2926 no 8_455
H5 H14 3.5329 no 8_455
H6 O2 2.9151 no 2_455
H6 O3 2.4709 no 8_455
H6 C1 3.3783 no 2_455
H6 C8 2.8698 no 8_455
H6 C9 3.0798 no 8_455
H6 C10 3.1210 no 8_455
H6 C19 3.5682 no 8_455
H6 H10 2.9539 no 8_455
H6 H19 2.7006 no 8_455
H7 O2 3.2861 no 2_455
H7 C7 3.0986 no 2_455
H7 H7 2.5848 no 2_455
H7 H19 3.0566 no 8_455
H7 H37 3.5919 no 7_455
H7 H37 2.8891 no 8_455
H10 C6 3.5617 no 8_555
H10 H5 3.2926 no 8_555
H10 H6 2.9539 no 8_555
H12 O5 2.8490 no 5_445
H12 O7 2.7172 no 8_455
H12 C25 3.2937 no 5_445
H12 C32 3.1469 no 7_556
H12 C33 3.4342 no 7_556
H12 C34 3.5895 no 8_455
H12 H24 3.2367 no 5_445
H12 H27 3.2769 no 5_445
H12 H34 3.3853 no 8_455
H14 C39 3.0078 no 8_455
H14 C40 3.0088 no 8_455
H14 H5 3.5329 no 8_555
H14 H39 2.5065 no 8_455
H14 H40 2.4947 no 8_455
H15 C39 3.4615 no 2_555
H15 H39 3.3362 no 2_555
H16 C38 3.5549 no 2_555
H16 C43 3.5384 no 2_555
H18 C37 3.4852 no .
H18 H37 3.5071 no .
H19 C6 3.3259 no 8_555
H19 C7 3.5179 no 8_555
H19 H6 2.7006 no 8_555
H19 H7 3.0566 no 8_555
H19 H37 3.5891 no .
H23 C39 3.5919 no 4_565
H23 C40 3.4125 no 4_565
H23 H39 3.5792 no 4_565
H23 H40 3.2841 no 4_565
H24 F3 3.3972 no 5_555
H24 C12 3.4468 no 5_555
H24 C13 3.5195 no 5_555
H24 H12 3.2367 no 5_555
H27 F3 2.6870 no 5_555
H27 F3 2.6870 no 8_555
H27 C13 3.4329 no 5_555
H27 C13 3.4329 no 8_555
H27 H12 3.2769 no 5_555
H27 H12 3.2769 no 8_555
H29 F1 3.0005 no 1_655
H29 F1 3.0005 no 4_665
H34 F2 3.3379 no 8_555
H34 C11 3.5266 no 8_555
H34 C12 3.5628 no 8_555
H34 H12 3.3853 no 8_555
H37 O2 3.1684 no 8_555
H37 N1 3.2254 no 2_555
H37 C15 3.5592 no 2_555
H37 C18 3.5218 no .
H37 C19 3.5781 no .
H37 C19 3.3849 no 2_555
H37 H7 3.5919 no 7_455
H37 H7 2.8891 no 8_555
H37 H18 3.5071 no .
H37 H19 3.5891 no .
H39 O4 3.0654 no 8_555
H39 C14 3.0720 no 8_555
H39 C15 3.5328 no 2_555
H39 H14 2.5065 no 8_555
H39 H15 3.3362 no 2_555
H39 H23 3.5792 no 4_565
H40 F3 2.5003 no 8_555
H40 C13 3.0985 no 8_555
H40 C14 3.0286 no 8_555
H40 C22 3.4640 no .
H40 C23 3.2195 no 4_565
H40 H14 2.4947 no 8_555
H40 H23 3.2841 no 4_565
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
_platon_squeeze_void_content
1 -0.033 -0.006 0.472 5151 950 ' '
