#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208400.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_7208400
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 H96 N12 O24 Rh6'
_chemical_formula_sum            'C144 H96 N12 O24 Rh6'
_chemical_formula_weight         2995.84
_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                 112.3387(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   19.5999(18)
_cell_length_b                   28.716(3)
_cell_length_c                   19.8170(18)
_cell_measurement_reflns_used    14578
_cell_measurement_temperature    97
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      1.99
_cell_volume                     10316.6(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0445
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42955
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3012.00
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.048
_platon_squeeze_details
;
;
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     454
_refine_ls_number_reflns         12087
_refine_ls_number_restraints     118
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1147P)²+4.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                10039
_reflns_number_total             12087
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce25806d.txt
_cod_data_source_block           111202_nozaki
_cod_original_cell_volume        10316.5(16)
_cod_database_code               7208400
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 -0.206358(12) 0.280446(7) 0.026840(13) 0.02627(10) Uani 1.0 8 d .
Rh2 Rh 0.436620(16) 0.5000 0.458940(17) 0.02815(11) Uani 1.0 4 d .
O1 O -0.27834(12) 0.30627(7) 0.06870(13) 0.0339(5) Uani 1.0 8 d .
O2 O -0.36065(11) 0.24867(8) 0.01981(12) 0.0313(5) Uani 1.0 8 d .
O3 O -0.16001(12) 0.23926(7) 0.11590(12) 0.0319(5) Uani 1.0 8 d .
O4 O -0.24196(12) 0.18177(7) 0.06562(13) 0.0342(5) Uani 1.0 8 d .
O5 O 0.47366(19) 0.5000 0.37523(17) 0.0414(8) Uani 1.0 4 d .
O6 O 0.59191(18) 0.5000 0.45271(19) 0.0391(8) Uani 1.0 4 d .
O7 O 0.43976(12) 0.42906(8) 0.46297(13) 0.0381(6) Uani 1.0 8 d .
N1 N -0.13142(13) 0.33830(8) 0.08040(15) 0.0295(6) Uani 1.0 8 d .
N2 N -0.04684(18) 0.5000 0.1480(2) 0.0274(8) Uani 1.0 4 d .
N3 N 0.05983(14) 0.45869(9) 0.22098(15) 0.0302(6) Uani 1.0 8 d .
N4 N 0.31935(19) 0.5000 0.3824(2) 0.0348(9) Uani 1.0 4 d .
C1 C -0.33825(18) 0.28549(11) 0.05703(19) 0.0334(7) Uani 1.0 8 d .
C2 C -0.3855(2) 0.30621(12) 0.0930(3) 0.0430(8) Uani 1.0 8 d .
C3 C -0.3609(4) 0.34604(18) 0.1385(4) 0.087(2) Uani 1.0 8 d .
C4 C -0.4016(4) 0.3636(3) 0.1751(5) 0.101(3) Uani 1.0 8 d .
C5 C -0.4695(4) 0.3440(2) 0.1669(5) 0.093(3) Uani 1.0 8 d .
C6 C -0.4924(3) 0.30364(16) 0.1265(3) 0.0555(11) Uani 1.0 8 d .
C7 C -0.4491(3) 0.28417(14) 0.0914(3) 0.0477(10) Uani 1.0 8 d .
C8 C -0.18637(17) 0.19908(11) 0.11613(17) 0.0313(7) Uani 1.0 8 d .
C9 C -0.14717(19) 0.16958(12) 0.18112(19) 0.0388(8) Uani 1.0 8 d .
C10 C -0.0978(3) 0.19008(15) 0.2441(2) 0.0561(11) Uani 1.0 8 d .
C11 C -0.0608(4) 0.1620(2) 0.3040(3) 0.088(2) Uani 1.0 8 d .
C12 C -0.0739(4) 0.1152(2) 0.3012(3) 0.092(3) Uani 1.0 8 d .
C13 C -0.1213(3) 0.09420(17) 0.2382(3) 0.0666(14) Uani 1.0 8 d .
C14 C -0.1598(2) 0.12195(13) 0.1782(2) 0.0461(9) Uani 1.0 8 d .
C15 C -0.16040(17) 0.38097(10) 0.06097(19) 0.0345(7) Uani 1.0 8 d .
C16 C -0.12182(17) 0.42085(11) 0.09106(18) 0.0339(7) Uani 1.0 8 d .
C17 C -0.05164(16) 0.41735(10) 0.14372(17) 0.0276(6) Uani 1.0 8 d .
C18 C -0.02162(16) 0.37319(10) 0.16467(18) 0.0303(7) Uani 1.0 8 d .
C19 C -0.06410(17) 0.33451(10) 0.13177(19) 0.0329(7) Uani 1.0 8 d .
C20 C -0.01050(15) 0.46077(10) 0.17284(16) 0.0267(6) Uani 1.0 8 d .
C21 C 0.0922(2) 0.5000 0.2422(2) 0.0288(9) Uani 1.0 4 d .
C22 C 0.1703(2) 0.5000 0.2927(3) 0.0348(10) Uani 1.0 4 d .
C23 C 0.20826(19) 0.54136(11) 0.3154(2) 0.0426(9) Uani 1.0 8 d .
C24 C 0.28244(19) 0.53969(12) 0.3593(3) 0.0452(9) Uani 1.0 8 d .
C25 C 0.5416(3) 0.5000 0.3897(3) 0.0381(10) Uani 1.0 4 d .
C26 C 0.5681(4) 0.5000 0.3283(3) 0.0578(14) Uani 1.0 4 d .
C27 C 0.5255(7) 0.5161(4) 0.2606(5) 0.083(3) Uani 0.5000 8 d .
C28 C 0.5545(8) 0.5000 0.2054(6) 0.122(3) Uani 1.0 4 d .
C29 C 0.6182(7) 0.5000 0.2154(6) 0.110(3) Uani 1.0 4 d .
C30 C 0.6640(9) 0.4804(5) 0.2849(8) 0.102(3) Uani 0.5000 8 d .
C31 C 0.6381(7) 0.4825(4) 0.3415(6) 0.075(3) Uani 0.5000 8 d .
C32 C 0.5000 0.40898(17) 0.5000 0.0362(10) Uani 1.0 4 d .
C33 C 0.5000 0.35748(19) 0.5000 0.0545(15) Uani 1.0 4 d .
C34 C 0.4347(3) 0.33315(16) 0.4792(4) 0.0801(17) Uani 1.0 8 d .
C35 C 0.4352(4) 0.28433(19) 0.4805(6) 0.128(3) Uani 1.0 8 d .
C36 C 0.5000 0.2603(3) 0.5000 0.146(5) Uani 1.0 4 d .
C37 C 0.03490(19) 0.37194(11) 0.0249(2) 0.0377(8) Uani 1.0 8 d .
C38 C 0.07321(18) 0.41437(11) 0.05275(19) 0.0345(7) Uani 1.0 8 d .
C39 C 0.14680(19) 0.41518(13) 0.1039(2) 0.0401(8) Uani 1.0 8 d .
C40 C 0.18218(18) 0.45641(12) 0.1293(2) 0.0383(8) Uani 1.0 8 d .
C41 C 0.1472(2) 0.5000 0.1039(3) 0.0352(10) Uani 1.0 4 d .
C42 C 0.0740(2) 0.5000 0.0523(3) 0.0299(9) Uani 1.0 4 d .
C43 C 0.03671(16) 0.45702(11) 0.02655(18) 0.0303(7) Uani 1.0 8 d .
H3 H -0.3157 0.3605 0.1435 0.1044 Uiso 1.0 8 calc R
H4 H -0.3835 0.3896 0.2066 0.1217 Uiso 1.0 8 calc R
H5 H -0.4997 0.3582 0.1890 0.1118 Uiso 1.0 8 calc R
H6 H -0.5373 0.2892 0.1225 0.0666 Uiso 1.0 8 calc R
H7 H -0.4636 0.2555 0.0662 0.0573 Uiso 1.0 8 calc R
H10 H -0.0893 0.2227 0.2462 0.0673 Uiso 1.0 8 calc R
H11 H -0.0262 0.1754 0.3472 0.1056 Uiso 1.0 8 calc R
H12 H -0.0499 0.0968 0.3434 0.1103 Uiso 1.0 8 calc R
H13 H -0.1274 0.0614 0.2358 0.0799 Uiso 1.0 8 calc R
H14 H -0.1948 0.1083 0.1354 0.0554 Uiso 1.0 8 calc R
H15 H -0.2091 0.3837 0.0253 0.0414 Uiso 1.0 8 calc R
H16 H -0.1434 0.4506 0.0756 0.0407 Uiso 1.0 8 calc R
H18 H 0.0267 0.3695 0.2006 0.0364 Uiso 1.0 8 calc R
H19 H -0.0443 0.3043 0.1466 0.0395 Uiso 1.0 8 calc R
H23 H 0.1838 0.5704 0.3011 0.0511 Uiso 1.0 8 calc R
H24 H 0.3084 0.5682 0.3737 0.0543 Uiso 1.0 8 calc R
H34 H 0.3891 0.3495 0.4640 0.0962 Uiso 1.0 8 calc R
H35 H 0.3901 0.2678 0.4676 0.1540 Uiso 1.0 8 calc R
H36 H 0.5000 0.2272 0.5000 0.1756 Uiso 1.0 4 calc R
H37 H 0.0591 0.3431 0.0418 0.0452 Uiso 1.0 8 calc R
H39 H 0.1721 0.3867 0.1210 0.0482 Uiso 1.0 8 calc R
H40 H 0.2312 0.4560 0.1647 0.0459 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)
;
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 87.60(6) yes 7_455 .
Rh1 Rh1 O2 88.50(6) yes 7_455 7_455
Rh1 Rh1 O3 88.22(6) yes 7_455 .
Rh1 Rh1 O4 87.84(6) yes 7_455 7_455
Rh1 Rh1 N1 175.70(9) yes 7_455 .
O1 Rh1 O2 176.03(8) yes . 7_455
O1 Rh1 O3 90.48(10) yes . .
O1 Rh1 O4 89.30(10) yes . 7_455
O1 Rh1 N1 88.13(10) yes . .
O2 Rh1 O3 90.16(10) yes 7_455 .
O2 Rh1 O4 89.79(10) yes 7_455 7_455
O2 Rh1 N1 95.78(10) yes 7_455 .
O3 Rh1 O4 176.05(8) yes . 7_455
O3 Rh1 N1 91.40(9) yes . .
O4 Rh1 N1 92.53(9) yes 7_455 .
Rh2 Rh2 O5 87.41(9) yes 2_656 .
Rh2 Rh2 O6 88.20(9) yes 2_656 2_656
Rh2 Rh2 O7 88.01(6) yes 2_656 .
Rh2 Rh2 O7 88.01(6) yes 2_656 4_565
Rh2 Rh2 N4 179.72(12) yes 2_656 .
O5 Rh2 O6 175.62(12) yes . 2_656
O5 Rh2 O7 90.97(9) yes . .
O5 Rh2 O7 90.97(9) yes . 4_565
O5 Rh2 N4 92.31(15) yes . .
O6 Rh2 O7 88.87(9) yes 2_656 .
O6 Rh2 O7 88.87(9) yes 2_656 4_565
O6 Rh2 N4 92.07(15) yes 2_656 .
O7 Rh2 O7 175.49(9) yes . 4_565
O7 Rh2 N4 91.99(6) yes . .
O7 Rh2 N4 91.99(6) yes 4_565 .
Rh1 O1 C1 119.8(3) yes . .
Rh1 O2 C1 117.6(3) yes 7_455 .
Rh1 O3 C8 119.09(18) yes . .
Rh1 O4 C8 119.1(2) yes 7_455 .
Rh2 O5 C25 119.2(4) yes . .
Rh2 O6 C25 119.0(4) yes 2_656 .
Rh2 O7 C32 119.0(3) yes . .
Rh1 N1 C15 114.68(18) yes . .
Rh1 N1 C19 126.35(19) yes . .
C15 N1 C19 118.8(3) yes . .
C20 N2 C20 116.7(3) yes . 4_565
C20 N3 C21 114.8(3) yes . .
Rh2 N4 C24 121.31(18) yes . .
Rh2 N4 C24 121.31(18) yes . 4_565
C24 N4 C24 117.3(3) yes . 4_565
O1 C1 O2 126.5(4) yes . .
O1 C1 C2 115.4(3) yes . .
O2 C1 C2 118.0(4) yes . .
C1 C2 C3 120.1(5) yes . .
C1 C2 C7 121.6(4) yes . .
C3 C2 C7 117.8(5) yes . .
C2 C3 C4 120.7(6) yes . .
C3 C4 C5 120.9(7) yes . .
C4 C5 C6 119.3(7) yes . .
C5 C6 C7 119.9(5) yes . .
C2 C7 C6 121.0(4) yes . .
O3 C8 O4 125.8(3) yes . .
O3 C8 C9 116.4(3) yes . .
O4 C8 C9 117.8(3) yes . .
C8 C9 C10 119.4(4) yes . .
C8 C9 C14 120.0(3) yes . .
C10 C9 C14 120.6(4) yes . .
C9 C10 C11 118.7(4) yes . .
C10 C11 C12 120.5(5) yes . .
C11 C12 C13 121.3(5) yes . .
C12 C13 C14 118.8(5) yes . .
C9 C14 C13 119.9(4) yes . .
N1 C15 C16 122.1(3) yes . .
C15 C16 C17 119.5(3) yes . .
C16 C17 C18 118.6(3) yes . .
C16 C17 C20 118.3(3) yes . .
C18 C17 C20 123.1(3) yes . .
C17 C18 C19 118.5(3) yes . .
N1 C19 C18 122.4(3) yes . .
N2 C20 N3 124.2(3) yes . .
N2 C20 C17 115.9(3) yes . .
N3 C20 C17 119.9(3) yes . .
N3 C21 N3 125.3(3) yes . 4_565
N3 C21 C22 117.35(16) yes . .
N3 C21 C22 117.35(16) yes 4_565 .
C21 C22 C23 120.76(18) yes . .
C21 C22 C23 120.76(18) yes . 4_565
C23 C22 C23 118.4(3) yes . 4_565
C22 C23 C24 118.8(3) yes . .
N4 C24 C23 123.3(3) yes . .
O5 C25 O6 126.1(6) yes . .
O5 C25 C26 118.9(5) yes . .
O6 C25 C26 115.0(6) yes . .
C25 C26 C27 122.0(9) yes . .
C25 C26 C27 122.0(9) yes . 4_565
C25 C26 C31 118.1(7) yes . .
C25 C26 C31 118.1(7) yes . 4_565
C27 C26 C27 39.5(7) yes . 4_565
C27 C26 C31 120.0(10) yes . .
C27 C26 C31 104.7(9) yes . 4_565
C27 C26 C31 104.7(9) yes 4_565 .
C27 C26 C31 120.0(10) yes 4_565 4_565
C31 C26 C31 42.5(7) yes . 4_565
C26 C27 C27 70.2(9) yes . 4_565
C26 C27 C28 110.9(10) yes . .
C27 C27 C28 71.9(12) yes 4_565 .
C27 C28 C27 36.2(8) yes . 4_565
C27 C28 C29 123.4(10) yes . .
C27 C28 C29 123.4(10) yes 4_565 .
C28 C29 C30 113.1(14) yes . .
C28 C29 C30 113.1(14) yes . 4_565
C30 C29 C30 45.9(9) yes . 4_565
C29 C30 C30 67.0(10) yes . 4_565
C29 C30 C31 117.7(14) yes . .
C29 C30 C31 98.4(10) yes . 4_565
C30 C30 C31 87.6(15) yes 4_565 .
C30 C30 C31 52.6(12) yes 4_565 4_565
C31 C30 C31 34.9(7) yes . 4_565
C26 C31 C30 119.9(10) yes . .
C26 C31 C30 99.5(8) yes . 4_565
C26 C31 C31 68.8(10) yes . 4_565
C30 C31 C30 39.8(9) yes . 4_565
C30 C31 C31 92.4(14) yes . 4_565
C30 C31 C31 52.6(11) yes 4_565 4_565
O7 C32 O7 125.9(5) yes . 2_656
O7 C32 C33 117.1(3) yes . .
O7 C32 C33 117.1(3) yes 2_656 .
C32 C33 C34 120.5(3) yes . .
C32 C33 C34 120.5(3) yes . 2_656
C34 C33 C34 119.0(5) yes . 2_656
C33 C34 C35 120.1(5) yes . .
C34 C35 C36 120.7(7) yes . .
C35 C36 C35 119.3(8) yes . 2_656
C37 C37 C38 121.4(3) yes 2_555 .
C37 C38 C39 122.3(3) yes . .
C37 C38 C43 118.6(3) yes . .
C39 C38 C43 119.0(3) yes . .
C38 C39 C40 121.0(4) yes . .
C39 C40 C41 121.5(3) yes . .
C40 C41 C40 123.0(3) yes . 4_565
C40 C41 C42 118.47(18) yes . .
C40 C41 C42 118.47(18) yes 4_565 .
C41 C42 C43 120.08(17) yes . .
C41 C42 C43 120.08(17) yes . 4_565
C43 C42 C43 119.8(3) yes . 4_565
C38 C43 C42 119.9(3) yes . .
C38 C43 C43 120.0(3) yes . 2_555
C42 C43 C43 120.1(3) yes . 2_555
C2 C3 H3 119.675 no . .
C4 C3 H3 119.663 no . .
C3 C4 H4 119.561 no . .
C5 C4 H4 119.581 no . .
C4 C5 H5 120.334 no . .
C6 C5 H5 120.321 no . .
C5 C6 H6 120.073 no . .
C7 C6 H6 120.064 no . .
C2 C7 H7 119.508 no . .
C6 C7 H7 119.516 no . .
C9 C10 H10 120.637 no . .
C11 C10 H10 120.626 no . .
C10 C11 H11 119.724 no . .
C12 C11 H11 119.736 no . .
C11 C12 H12 119.346 no . .
C13 C12 H12 119.360 no . .
C12 C13 H13 120.596 no . .
C14 C13 H13 120.583 no . .
C9 C14 H14 120.052 no . .
C13 C14 H14 120.031 no . .
N1 C15 H15 118.951 no . .
C16 C15 H15 118.943 no . .
C15 C16 H16 120.236 no . .
C17 C16 H16 120.229 no . .
C17 C18 H18 120.755 no . .
C19 C18 H18 120.767 no . .
N1 C19 H19 118.795 no . .
C18 C19 H19 118.802 no . .
C22 C23 H23 120.577 no . .
C24 C23 H23 120.609 no . .
N4 C24 H24 118.359 no . .
C23 C24 H24 118.349 no . .
C33 C34 H34 119.933 no . .
C35 C34 H34 119.935 no . .
C34 C35 H35 119.651 no . .
C36 C35 H35 119.655 no . .
C35 C36 H36 120.359 no . .
C35 C36 H36 120.359 no 2_656 .
C37 C37 H37 119.300 no 2_555 .
C38 C37 H37 119.297 no . .
C38 C39 H39 119.519 no . .
C40 C39 H39 119.514 no . .
C39 C40 H40 119.252 no . .
C41 C40 H40 119.255 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 2.3942(4) yes 7_455
Rh1 O1 2.029(3) yes .
Rh1 O2 2.050(3) yes 7_455
Rh1 O3 2.030(2) yes .
Rh1 O4 2.037(3) yes 7_455
Rh1 N1 2.204(3) yes .
Rh2 Rh2 2.3974(5) yes 2_656
Rh2 O5 2.048(4) yes .
Rh2 O6 2.030(5) yes 2_656
Rh2 O7 2.039(3) yes .
Rh2 O7 2.039(3) yes 4_565
Rh2 N4 2.221(4) yes .
O1 C1 1.258(5) yes .
O2 C1 1.268(4) yes .
O3 C8 1.265(4) yes .
O4 C8 1.268(4) yes .
O5 C25 1.251(7) yes .
O6 C25 1.263(6) yes .
O7 C32 1.267(3) yes .
N1 C15 1.344(4) yes .
N1 C19 1.330(4) yes .
N2 C20 1.324(4) yes .
N2 C20 1.324(4) yes 4_565
N3 C20 1.347(4) yes .
N3 C21 1.336(3) yes .
N4 C24 1.334(4) yes .
N4 C24 1.334(4) yes 4_565
C1 C2 1.491(7) yes .
C2 C3 1.422(7) yes .
C2 C7 1.388(6) yes .
C3 C4 1.362(13) yes .
C4 C5 1.398(11) yes .
C5 C6 1.383(8) yes .
C6 C7 1.401(8) yes .
C8 C9 1.488(5) yes .
C9 C10 1.387(5) yes .
C9 C14 1.387(5) yes .
C10 C11 1.390(7) yes .
C11 C12 1.363(9) yes .
C12 C13 1.379(7) yes .
C13 C14 1.391(6) yes .
C15 C16 1.377(5) yes .
C16 C17 1.378(4) yes .
C17 C18 1.393(4) yes .
C17 C20 1.478(4) yes .
C18 C19 1.393(4) yes .
C21 C22 1.477(5) yes .
C22 C23 1.383(4) yes .
C22 C23 1.383(4) yes 4_565
C23 C24 1.383(5) yes .
C25 C26 1.494(11) yes .
C26 C27 1.364(11) yes .
C26 C27 1.364(11) yes 4_565
C26 C31 1.389(14) yes .
C26 C31 1.389(14) yes 4_565
C27 C27 0.922(17) yes 4_565
C27 C28 1.48(2) yes .
C28 C29 1.19(2) yes .
C29 C30 1.442(16) yes .
C29 C30 1.442(16) yes 4_565
C30 C30 1.13(2) yes 4_565
C30 C31 1.40(3) yes .
C30 C31 1.76(2) yes 4_565
C31 C31 1.007(15) yes 4_565
C32 C33 1.479(8) yes .
C33 C34 1.377(6) yes .
C33 C34 1.377(6) yes 2_656
C34 C35 1.402(8) yes .
C35 C36 1.365(9) yes .
C37 C37 1.349(5) yes 2_555
C37 C38 1.428(5) yes .
C38 C39 1.413(5) yes .
C38 C43 1.414(5) yes .
C39 C40 1.368(5) yes .
C40 C41 1.424(4) yes .
C41 C42 1.410(5) yes .
C42 C43 1.426(4) yes .
C42 C43 1.426(4) yes 4_565
C43 C43 1.424(4) yes 2_555
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 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 .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 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
O1 C3 2.746(9) no .
O1 C7 3.600(6) no .
O1 C8 3.510(4) no .
O1 C8 3.463(5) no 7_455
O1 C15 3.200(4) no .
O2 C7 2.817(6) no .
O2 C8 3.519(4) no .
O2 C8 3.499(5) no 7_455
O3 C1 3.497(4) no .
O3 C1 3.487(5) no 7_455
O3 C10 2.753(5) no .
O3 C14 3.588(5) no .
O3 C19 3.266(4) no .
O4 C1 3.495(4) no .
O4 C1 3.488(5) no 7_455
O4 C10 3.599(4) no .
O4 C14 2.791(4) no .
O4 C15 3.091(4) no 7_455
O5 C27 2.857(14) no .
O5 C27 2.857(14) no 4_565
O5 C31 3.567(14) no .
O5 C31 3.567(14) no 4_565
O5 C32 3.499(5) no .
O6 C27 3.555(10) no .
O6 C27 3.555(10) no 4_565
O6 C31 2.728(15) no .
O6 C31 2.728(15) no 4_565
O6 C32 3.498(5) no .
O7 C24 3.117(4) no 4_565
O7 C25 3.528(7) no .
O7 C25 3.464(6) no 2_656
O7 C34 2.779(6) no .
O7 C34 3.579(6) no 2_656
N1 C17 2.771(4) no .
N2 N3 2.360(4) no 4_565
N2 C16 2.709(4) no .
N2 C16 2.709(4) no 4_565
N2 C17 2.375(3) no 4_565
N2 C21 2.654(5) no .
N3 C18 2.910(4) no .
N3 C20 2.676(4) no 4_565
N3 C23 2.798(4) no 4_565
N4 C22 2.783(5) no .
N4 C23 2.391(5) no 4_565
C2 C5 2.805(10) no .
C3 C6 2.777(8) no .
C4 C7 2.766(8) no .
C9 C12 2.749(6) no .
C10 C13 2.787(7) no .
C11 C14 2.760(6) no .
C15 C18 2.724(4) no .
C16 C19 2.717(5) no .
C17 C20 3.589(4) no 4_565
C22 C24 2.380(5) no 4_565
C23 C24 2.707(5) no 4_565
C26 C29 2.764(17) no .
C27 C30 2.77(2) no .
C27 C30 2.57(3) no 4_565
C28 C31 2.618(15) no .
C28 C31 2.618(15) no 4_565
C33 C35 2.408(8) no 2_656
C33 C36 2.791(11) no .
C34 C35 2.749(9) no 2_656
C37 C43 2.809(5) no 2_555
C38 C38 2.837(5) no 2_555
C38 C41 2.839(4) no .
C39 C42 2.812(4) no .
C40 C43 2.804(4) no .
C42 C42 2.853(5) no 2_555
Rh2 O7 3.093(3) no 3_666
Rh2 C32 2.875(5) no 3_666
O2 C6 3.584(5) no 2_455
O3 C6 3.440(6) no 8_555
O5 C12 3.596(6) no 5_555
O5 C12 3.596(6) no 8_555
O5 C32 3.499(5) no 3_666
O6 O7 2.849(4) no 3_666
O6 C32 3.498(5) no 3_666
O7 C12 3.364(7) no 8_555
N1 C37 3.445(6) no 2_555
N2 C42 3.553(8) no .
N3 C39 3.585(6) no .
N3 C40 3.517(6) no .
N3 C41 3.570(7) no .
C5 C10 3.540(10) no 8_455
C6 O2 3.584(5) no 2_455
C6 O3 3.440(6) no 8_455
C7 C7 3.408(6) no 2_455
C10 C5 3.540(10) no 8_555
C11 C34 3.510(10) no 8_455
C12 O5 3.596(6) no 5_445
C12 O7 3.364(7) no 8_455
C13 C27 3.541(14) no 5_445
C15 C37 3.492(6) no 2_555
C15 C38 3.442(6) no 2_555
C15 C39 3.518(6) no 2_555
C16 C38 3.336(6) no 2_555
C16 C43 3.500(6) no 2_555
C17 C38 3.549(6) no .
C17 C43 3.570(6) no .
C18 C37 3.352(6) no .
C18 C38 3.592(6) no .
C19 C37 3.540(6) no .
C19 C37 3.532(6) no 2_555
C20 C42 3.567(7) no .
C20 C43 3.363(6) no .
C21 C40 3.561(7) no .
C21 C40 3.561(7) no 4_565
C21 C41 3.304(8) no .
C22 C40 3.561(8) no .
C22 C40 3.561(8) no 4_565
C22 C41 3.594(9) no .
C23 C40 3.526(6) no 4_565
C25 O7 3.464(6) no 3_666
C27 C13 3.541(14) no 5_555
C34 C11 3.510(10) no 8_555
C37 N1 3.445(6) no 2_555
C37 C15 3.492(6) no 2_555
C37 C18 3.352(6) no .
C37 C19 3.540(6) no .
C37 C19 3.532(6) no 2_555
C38 C15 3.442(6) no 2_555
C38 C16 3.336(6) no 2_555
C38 C17 3.549(6) no .
C38 C18 3.592(6) no .
C39 N3 3.585(6) no .
C39 C15 3.518(6) no 2_555
C40 N3 3.517(6) no .
C40 C21 3.561(7) no .
C40 C22 3.561(8) no .
C40 C23 3.526(6) no 4_565
C41 N3 3.570(7) no .
C41 N3 3.570(7) no 4_565
C41 C21 3.304(8) no .
C41 C22 3.594(9) no .
C42 N2 3.553(8) no .
C42 C20 3.567(7) no .
C42 C20 3.567(7) no 4_565
C42 C43 2.469(5) no 3_565
C43 C16 3.500(6) no 2_555
C43 C17 3.570(6) no .
C43 C20 3.363(6) no .
C43 C43 2.850(5) no 3_565
Rh1 H15 2.9657 no .
Rh1 H19 3.2346 no .
Rh2 H24 3.1271 no .
Rh2 H24 3.1270 no 4_565
O1 H3 2.4458 no .
O1 H15 2.9008 no .
O2 H7 2.5220 no .
O2 H19 3.4624 no 7_455
O3 H10 2.4689 no .
O3 H19 2.8209 no .
O4 H14 2.4992 no .
O4 H15 2.5279 no 7_455
O7 H24 2.5097 no 4_565
O7 H34 2.4945 no .
N1 H16 3.2312 no .
N1 H18 3.2363 no .
N2 H16 2.3645 no .
N2 H16 2.3645 no 4_565
N3 H18 2.6338 no .
N3 H23 2.4876 no 4_565
N4 H23 3.2387 no .
N4 H23 3.2387 no 4_565
N4 H24 1.9716 no 4_565
C1 H3 2.6824 no .
C1 H7 2.6736 no .
C2 H4 3.2761 no .
C2 H6 3.2801 no .
C3 H5 3.2532 no .
C3 H7 3.2675 no .
C4 H6 3.2610 no .
C5 H3 3.2556 no .
C5 H7 3.2617 no .
C6 H4 3.2544 no .
C7 H3 3.2651 no .
C7 H5 3.2696 no .
C8 H10 2.6455 no .
C8 H14 2.6491 no .
C9 H11 3.2483 no .
C9 H13 3.2658 no .
C10 H12 3.2441 no .
C10 H14 3.2650 no .
C11 H13 3.2458 no .
C12 H10 3.2484 no .
C12 H14 3.2452 no .
C13 H11 3.2433 no .
C14 H10 3.2687 no .
C14 H12 3.2426 no .
C15 H19 3.1575 no .
C16 H18 3.2487 no .
C17 H15 3.2334 no .
C17 H19 3.2488 no .
C18 H16 3.2477 no .
C19 H15 3.1563 no .
C20 H16 2.6017 no .
C20 H18 2.7187 no .
C21 H23 2.6605 no .
C21 H23 2.6605 no 4_565
C22 H23 2.0374 no 4_565
C22 H24 3.2317 no .
C22 H24 3.2317 no 4_565
C23 H23 3.2414 no 4_565
C24 H24 3.1363 no 4_565
C32 H34 2.6403 no .
C32 H34 2.6403 no 2_656
C33 H34 2.0260 no 2_656
C33 H35 3.2612 no .
C33 H35 3.2612 no 2_656
C34 H34 3.2337 no 2_656
C34 H36 3.2656 no .
C35 H35 3.2142 no 2_656
C36 H34 3.2573 no .
C36 H34 3.2573 no 2_656
C36 H35 2.0124 no 2_656
C37 H39 2.6721 no .
C38 H37 3.2758 no 2_555
C38 H40 3.2731 no .
C39 H37 2.6736 no .
C40 H40 2.6897 no 4_565
C41 H39 3.2890 no .
C41 H39 3.2890 no 4_565
C41 H40 2.0622 no 4_565
C42 H40 3.2917 no .
C42 H40 3.2917 no 4_565
C43 H37 3.2994 no .
C43 H39 3.2934 no .
H3 H4 2.3008 no .
H4 H5 2.3484 no .
H5 H6 2.3389 no .
H6 H7 2.3453 no .
H10 H11 2.3447 no .
H10 H19 3.3901 no .
H11 H12 2.3005 no .
H12 H13 2.3294 no .
H13 H14 2.3508 no .
H14 H15 3.0304 no 7_455
H15 H16 2.3152 no .
H16 H16 2.8388 no 4_565
H18 H19 2.3365 no .
H18 H23 3.4286 no 4_565
H23 H24 2.3177 no .
H24 H34 3.0224 no 4_565
H34 H35 2.3464 no .
H35 H36 2.3158 no .
H37 H37 2.2787 no 2_555
H37 H39 2.5079 no .
H39 H40 2.2998 no .
H40 H40 2.5293 no 4_565
O2 H6 3.0029 no 2_455
O2 H7 3.2170 no 2_455
O2 H37 3.1825 no 8_455
O3 H6 2.4947 no 8_555
O4 H39 3.0517 no 8_455
O5 H12 2.8492 no 5_555
O5 H12 2.8492 no 8_555
O5 H13 3.2402 no 5_555
O5 H13 3.2402 no 8_555
O7 H12 2.5635 no 8_555
N1 H37 3.2406 no 2_555
C1 H6 3.4673 no 2_455
C6 H19 3.3329 no 8_455
C7 H7 3.0498 no 2_455
C7 H19 3.5599 no 8_455
C8 H6 2.8950 no 8_555
C9 H5 2.9453 no 8_555
C9 H6 3.0475 no 8_555
C10 H5 2.8989 no 8_555
C10 H6 3.1189 no 8_555
C11 H5 3.0066 no 8_555
C12 H5 3.1780 no 8_555
C12 H24 3.4246 no 5_445
C13 H5 3.2041 no 8_555
C13 H24 3.5326 no 5_445
C13 H40 3.0591 no 8_455
C14 H5 3.1172 no 8_555
C14 H39 3.0600 no 8_455
C14 H40 3.0334 no 8_455
C15 H37 3.5138 no 2_555
C15 H39 3.5292 no 2_555
C18 H37 3.4796 no .
C19 H37 3.5133 no .
C19 H37 3.4867 no 2_555
C22 H40 3.4300 no .
C22 H40 3.4300 no 4_565
C23 H40 3.1859 no 4_565
C24 H13 3.5754 no 5_555
C24 H40 3.5996 no 4_565
C25 H12 3.2461 no 5_555
C25 H12 3.2461 no 8_555
C27 H12 3.4788 no 5_555
C27 H13 3.1298 no 5_555
C28 H4 3.3913 no 1_655
C28 H4 3.3913 no 4_665
C29 H4 3.1740 no 1_655
C29 H4 3.1740 no 4_665
C30 H4 2.9957 no 1_655
C32 H12 2.8823 no 7_556
C32 H12 2.8823 no 8_555
C33 H11 3.0237 no 7_556
C33 H11 3.0237 no 8_555
C33 H12 3.1627 no 7_556
C33 H12 3.1627 no 8_555
C34 H11 3.2279 no 7_556
C34 H11 3.0030 no 8_555
C34 H12 3.4638 no 8_555
C35 H11 3.3983 no 7_556
C35 H11 3.2245 no 8_555
C36 H11 3.4141 no 7_556
C36 H11 3.4141 no 8_555
C37 H18 3.5461 no .
C38 H16 3.4798 no 2_555
C39 H14 3.0016 no 8_555
C39 H15 3.3533 no 2_555
C40 H13 3.5577 no 8_555
C40 H14 3.0097 no 8_555
C40 H23 3.4784 no 4_565
C42 H16 3.5940 no 2_555
C42 H16 3.5940 no 3_565
C43 H16 3.4248 no 2_555
H4 C28 3.3913 no 1_455
H4 C29 3.1740 no 1_455
H4 C30 2.9957 no 1_455
H5 C9 2.9453 no 8_455
H5 C10 2.8989 no 8_455
H5 C11 3.0066 no 8_455
H5 C12 3.1780 no 8_455
H5 C13 3.2041 no 8_455
H5 C14 3.1172 no 8_455
H5 H10 3.3593 no 8_455
H5 H11 3.5034 no 8_455
H6 O2 3.0029 no 2_455
H6 O3 2.4947 no 8_455
H6 C1 3.4673 no 2_455
H6 C8 2.8950 no 8_455
H6 C9 3.0475 no 8_455
H6 C10 3.1189 no 8_455
H6 H10 3.0099 no 8_455
H6 H19 2.7381 no 8_455
H7 O2 3.2170 no 2_455
H7 C7 3.0498 no 2_455
H7 H7 2.4641 no 2_455
H7 H19 3.1465 no 8_455
H7 H37 2.9330 no 8_455
H10 H5 3.3593 no 8_555
H10 H6 3.0099 no 8_555
H11 C33 3.0237 no 7_556
H11 C34 3.2279 no 7_556
H11 C34 3.0030 no 8_455
H11 C35 3.3983 no 7_556
H11 C35 3.2245 no 8_455
H11 C36 3.4141 no 7_556
H11 H5 3.5034 no 8_555
H11 H34 3.3977 no 8_455
H12 O5 2.8492 no 5_445
H12 O7 2.5635 no 8_455
H12 C25 3.2461 no 5_445
H12 C27 3.4788 no 5_445
H12 C32 2.8823 no 7_556
H12 C33 3.1627 no 7_556
H12 C34 3.4638 no 8_455
H12 H24 3.1635 no 5_445
H12 H34 3.4188 no 8_455
H13 O5 3.2402 no 5_445
H13 C24 3.5754 no 5_445
H13 C27 3.1298 no 5_445
H13 C40 3.5577 no 8_455
H13 H13 3.5234 no 4_555
H13 H24 3.4205 no 5_445
H13 H40 2.6355 no 8_455
H14 C39 3.0016 no 8_455
H14 C40 3.0097 no 8_455
H14 H39 2.5192 no 8_455
H14 H40 2.5463 no 8_455
H15 C39 3.3533 no 2_555
H15 H39 3.2466 no 2_555
H16 C38 3.4798 no 2_555
H16 C42 3.5940 no 2_555
H16 C43 3.4248 no 2_555
H18 C37 3.5461 no .
H18 H37 3.5212 no .
H19 C6 3.3329 no 8_555
H19 C7 3.5599 no 8_555
H19 H6 2.7381 no 8_555
H19 H7 3.1465 no 8_555
H19 H37 3.5850 no .
H23 C40 3.4784 no 4_565
H23 H40 3.2638 no 4_565
H24 C12 3.4246 no 5_555
H24 C13 3.5326 no 5_555
H24 H12 3.1635 no 5_555
H24 H13 3.4205 no 5_555
H34 H11 3.3977 no 8_555
H34 H12 3.4188 no 8_555
H37 O2 3.1825 no 8_555
H37 N1 3.2406 no 2_555
H37 C15 3.5138 no 2_555
H37 C18 3.4796 no .
H37 C19 3.5133 no .
H37 C19 3.4867 no 2_555
H37 H7 2.9330 no 8_555
H37 H18 3.5212 no .
H37 H19 3.5850 no .
H39 O4 3.0517 no 8_555
H39 C14 3.0600 no 8_555
H39 C15 3.5292 no 2_555
H39 H14 2.5192 no 8_555
H39 H15 3.2466 no 2_555
H40 C13 3.0591 no 8_555
H40 C14 3.0334 no 8_555
H40 C22 3.4300 no .
H40 C23 3.1859 no 4_565
H40 C24 3.5996 no 4_565
H40 H13 2.6355 no 8_555
H40 H14 2.5463 no 8_555
H40 H23 3.2638 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 -0.041 -0.007 -0.041 5135 1130 ' '
