#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:12:49 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171093 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221646.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_7221646
loop_
_publ_author_name
'Nishio, Masaki'
'Motokawa, Natsuko'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Crystal-to-crystal transformation of fishnet-like layered compounds: a
 self-locking structure with position-variable intercalated molecules
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7618
_journal_paper_doi               10.1039/C5CE01260K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_sum            'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_weight         1876.41
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                75.127(11)
_cell_angle_beta                 87.917(12)
_cell_angle_gamma                79.520(13)
_cell_formula_units_Z            1
_cell_length_a                   10.214(3)
_cell_length_b                   14.064(3)
_cell_length_c                   14.282(4)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      1.83
_cell_volume                     1949.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.965
_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  0.1109
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15554
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.028
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1819P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2782
_refine_ls_wR_factor_ref         0.3529
_reflns_number_gt                3999
_reflns_number_total             8196
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01260k2.cif
_cod_data_source_block           111012b
_cod_depositor_comments
'Adding full bibliography for 7221646--7221649.cif.'
_cod_database_code               7221646
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
Rh1 Rh 0.51211(9) 0.04873(7) 0.55655(7) 0.0328(3) Uani 1 2 d
Rh2 Rh 0.51124(9) 0.44435(7) 0.94702(8) 0.0400(4) Uani 1 2 d
F1 F 0.1085(8) 0.2533(7) 0.4370(9) 0.087(4) Uani 1 2 d
F2 F 0.0831(9) 0.1657(8) 0.3432(8) 0.086(3) Uani 1 2 d
F3 F 0.0437(10) 0.1137(9) 0.4941(9) 0.106(4) Uani 1 2 d
F4 F 0.6954(16) 0.2682(8) 0.3072(10) 0.142(6) Uani 1 2 d
F5 F 0.8146(8) 0.1375(7) 0.2895(7) 0.072(3) Uani 1 2 d
F6 F 0.6455(9) 0.1986(9) 0.2036(7) 0.093(4) Uani 1 2 d
F7 F 0.0895(9) 0.5894(11) 0.8229(11) 0.155(7) Uani 1 2 d
F8 F 0.0357(8) 0.5967(8) 0.9652(9) 0.096(4) Uani 1 2 d
F9 F 0.0954(8) 0.7174(8) 0.8720(9) 0.093(4) Uani 1 2 d
F10 F 0.3487(9) 0.2071(6) 1.1915(7) 0.061(2) Uani 1 2 d
F11 F 0.1971(8) 0.3337(7) 1.1994(8) 0.080(3) Uani 1 2 d
F12 F 0.3645(10) 0.2901(7) 1.2942(6) 0.073(3) Uani 1 2 d
O1 O 0.3283(7) 0.1290(5) 0.5153(6) 0.0278(17) Uani 1 2 d
O2 O 0.3033(8) 0.0378(6) 0.4069(6) 0.040(2) Uani 1 2 d
O3 O 0.5999(8) 0.1415(6) 0.4480(6) 0.0340(18) Uani 1 2 d
O4 O 0.5748(7) 0.0495(6) 0.3430(6) 0.0324(18) Uani 1 2 d
O5 O 0.3250(8) 0.5095(6) 0.8973(7) 0.041(2) Uani 1 2 d
O6 O 0.3047(8) 0.6161(6) 0.9931(7) 0.044(2) Uani 1 2 d
O7 O 0.4285(8) 0.3462(6) 1.0525(7) 0.043(2) Uani 1 2 d
O8 O 0.4078(8) 0.4521(6) 1.1516(7) 0.046(2) Uani 1 2 d
N1 N 0.5281(10) 0.1346(8) 0.6666(8) 0.041(3) Uani 1 2 d
N2 N 0.5225(11) 0.3338(7) 0.8561(10) 0.052(3) Uani 1 2 d
C1 C 0.2659(13) 0.1043(9) 0.4526(9) 0.041(3) Uani 1 2 d
C2 C 0.1187(12) 0.1613(12) 0.4322(12) 0.054(4) Uani 1 2 d
C3 C 0.6117(12) 0.1182(9) 0.3683(10) 0.038(3) Uani 1 2 d
C4 C 0.6936(13) 0.1825(10) 0.2898(11) 0.046(3) Uani 1 2 d
C5 C 0.5248(12) 0.1489(11) 0.7370(13) 0.056(4) Uani 1 2 d
C6 C 0.5216(12) 0.1565(11) 0.8391(11) 0.046(3) Uani 1 2 d
C7 C 0.5246(11) 0.2636(12) 0.8443(11) 0.052(4) Uani 1 2 d
C8 C 0.5090(13) 0.0812(10) 0.9171(10) 0.044(3) Uani 1 2 d
C9 C 0.5021(12) 0.0985(11) 1.0138(10) 0.045(3) Uani 1 2 d
C10 C 0.4908(11) 0.0199(11) 1.0938(12) 0.053(4) Uani 1 2 d
C11 C 0.2606(12) 0.5794(10) 0.9328(12) 0.050(4) Uani 1 2 d
C12 C 0.1218(13) 0.6222(12) 0.8952(14) 0.060(4) Uani 1 2 d
C13 C 0.3952(12) 0.3723(10) 1.1308(10) 0.040(3) Uani 1 2 d
C14 C 0.3250(12) 0.3000(9) 1.2062(10) 0.038(3) Uani 1 2 d
C15 C 0.178(3) 0.4333(19) 0.5471(19) 0.015(3) Uani 0.34 2 d
C16 C 0.312(3) 0.3806(18) 0.5190(18) 0.014(3) Uani 0.34 2 d
C17 C 0.421(3) 0.3886(19) 0.5630(19) 0.016(2) Uani 0.34 2 d
C18 C 0.540(3) 0.343(2) 0.547(2) 0.018(3) Uani 0.34 2 d
C19 C 0.662(3) 0.356(2) 0.597(2) 0.018(2) Uani 0.34 2 d
C20 C 0.774(3) 0.296(2) 0.568(2) 0.021(3) Uani 0.34 2 d
C21 C 0.902(3) 0.305(2) 0.622(2) 0.022(3) Uani 0.34 2 d
C22 C 0.891(3) 0.376(2) 0.682(2) 0.021(3) Uani 0.34 2 d
C23 C 0.766(3) 0.428(2) 0.687(2) 0.020(3) Uani 0.34 2 d
C24 C 0.652(3) 0.419(2) 0.650(2) 0.018(2) Uani 0.34 2 d
C25 C 0.526(3) 0.4665(19) 0.6675(19) 0.017(3) Uani 0.34 2 d
C26 C 0.413(3) 0.4568(19) 0.6325(19) 0.016(2) Uani 0.34 2 d
C27 C 0.288(3) 0.5110(19) 0.6510(19) 0.016(3) Uani 0.34 2 d
C28 C 0.166(3) 0.4986(19) 0.6042(19) 0.016(3) Uani 0.34 2 d
C29 C 0.203(4) 0.318(3) 0.758(3) 0.053(11) Uiso 0.34 2 d
C30 C 0.204(4) 0.255(3) 0.711(3) 0.045(9) Uiso 0.34 2 d
C31 C 0.203(2) 0.1687(16) 0.7439(17) 0.052(5) Uiso 0.66 2 d
C32 C 0.181(3) 0.127(2) 0.842(2) 0.019(6) Uiso 0.34 2 d
C33 C 0.174(3) 0.030(3) 0.891(2) 0.021(7) Uiso 0.34 2 d
C34 C 0.167(3) -0.010(3) 1.004(3) 0.030(7) Uiso 0.34 2 d
C35 C 0.164(3) -0.113(3) 1.040(2) 0.023(7) Uiso 0.34 2 d
C36 C 0.159(3) -0.139(2) 1.130(3) 0.024(6) Uiso 0.34 2 d
C37 C 0.149(3) -0.066(2) 1.202(2) 0.011(5) Uiso 0.34 2 d
C38 C 0.155(3) 0.030(2) 1.158(2) 0.016(5) Uiso 0.34 2 d
C39 C 0.164(3) 0.042(3) 1.068(3) 0.033(8) Uiso 0.34 2 d
C40 C 0.167(3) 0.160(2) 1.011(2) 0.019(6) Uiso 0.34 2 d
C41 C 0.178(3) 0.204(3) 0.902(2) 0.018(6) Uiso 0.34 2 d
C42 C 0.191(3) 0.308(3) 0.853(3) 0.033(8) Uiso 0.34 2 d
C43 C 0.205(3) 0.245(2) 0.787(2) 0.019(6) Uiso 0.32 2 d
C44 C 0.196(4) 0.091(3) 0.795(3) 0.033(8) Uiso 0.32 2 d
C45 C 0.179(3) 0.076(3) 0.891(3) 0.027(8) Uiso 0.32 2 d
C46 C 0.168(3) -0.024(2) 0.953(2) 0.016(6) Uiso 0.32 2 d
C47 C 0.163(3) -0.068(3) 1.045(2) 0.016(6) Uiso 0.32 2 d
C48 C 0.160(3) -0.170(2) 1.095(3) 0.024(7) Uiso 0.32 2 d
C49 C 0.152(4) -0.181(3) 1.185(3) 0.034(8) Uiso 0.32 2 d
C50 C 0.148(5) -0.132(4) 1.238(4) 0.058(12) Uiso 0.32 2 d
C51 C 0.144(5) -0.028(4) 1.211(4) 0.058(14) Uiso 0.32 2 d
C52 C 0.157(3) 0.000(3) 1.115(3) 0.024(7) Uiso 0.32 2 d
C53 C 0.157(3) 0.100(2) 1.049(2) 0.010(5) Uiso 0.32 2 d
C54 C 0.172(4) 0.147(3) 0.951(3) 0.042(9) Uiso 0.32 2 d
C55 C 0.190(4) 0.259(4) 0.879(3) 0.039(10) Uiso 0.32 2 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(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 88.3(3) yes 2_656 .
Rh1 Rh1 O2 88.3(3) yes 2_656 2_656
Rh1 Rh1 O3 88.0(3) yes 2_656 .
Rh1 Rh1 O4 87.8(3) yes 2_656 2_656
Rh1 Rh1 N1 177.1(3) yes 2_656 .
O1 Rh1 O2 176.6(4) yes . 2_656
O1 Rh1 O3 91.6(3) yes . .
O1 Rh1 O4 88.6(3) yes . 2_656
O1 Rh1 N1 91.1(3) yes . .
O2 Rh1 O3 88.5(3) yes 2_656 .
O2 Rh1 O4 91.0(3) yes 2_656 2_656
O2 Rh1 N1 92.3(4) yes 2_656 .
O3 Rh1 O4 175.8(4) yes . 2_656
O3 Rh1 N1 94.9(4) yes . .
O4 Rh1 N1 89.3(4) yes 2_656 .
Rh2 Rh2 O5 87.8(3) yes 2_667 .
Rh2 Rh2 O6 87.5(3) yes 2_667 2_667
Rh2 Rh2 O7 88.4(3) yes 2_667 .
Rh2 Rh2 O8 87.8(3) yes 2_667 2_667
Rh2 Rh2 N2 175.7(3) yes 2_667 .
O5 Rh2 O6 175.1(4) yes . 2_667
O5 Rh2 O7 88.1(3) yes . .
O5 Rh2 O8 91.8(3) yes . 2_667
O5 Rh2 N2 91.3(4) yes . .
O6 Rh2 O7 90.3(3) yes 2_667 .
O6 Rh2 O8 89.5(3) yes 2_667 2_667
O6 Rh2 N2 93.3(4) yes 2_667 .
O7 Rh2 O8 176.2(4) yes . 2_667
O7 Rh2 N2 87.4(4) yes . .
O8 Rh2 N2 96.5(4) yes 2_667 .
Rh1 O1 C1 117.5(7) yes . .
Rh1 O2 C1 116.2(8) yes 2_656 .
Rh1 O3 C3 115.8(8) yes . .
Rh1 O4 C3 117.8(8) yes 2_656 .
Rh2 O5 C11 119.1(9) yes . .
Rh2 O6 C11 119.5(8) yes 2_667 .
Rh2 O7 C13 117.0(8) yes . .
Rh2 O8 C13 118.9(9) yes 2_667 .
Rh1 N1 C5 157.0(12) yes . .
Rh2 N2 C7 155.0(13) yes . .
O1 C1 O2 129.6(11) yes . .
O1 C1 C2 114.9(12) yes . .
O2 C1 C2 115.4(13) yes . .
F1 C2 F2 106.0(12) yes . .
F1 C2 F3 111.7(14) yes . .
F1 C2 C1 110.7(12) yes . .
F2 C2 F3 110.5(14) yes . .
F2 C2 C1 109.9(12) yes . .
F3 C2 C1 107.9(11) yes . .
O3 C3 O4 130.5(11) yes . .
O3 C3 C4 115.2(12) yes . .
O4 C3 C4 114.2(12) yes . .
F4 C4 F5 107.7(14) yes . .
F4 C4 F6 108.2(12) yes . .
F4 C4 C3 111.1(13) yes . .
F5 C4 F6 107.3(13) yes . .
F5 C4 C3 110.4(10) yes . .
F6 C4 C3 112.0(12) yes . .
N1 C5 C6 173.6(16) yes . .
C5 C6 C7 111.3(12) yes . .
C5 C6 C8 124.9(15) yes . .
C7 C6 C8 123.7(15) yes . .
N2 C7 C6 173.3(16) yes . .
C6 C8 C9 120.0(14) yes . .
C6 C8 C10 120.4(15) yes . 2_657
C9 C8 C10 119.4(12) yes . 2_657
C8 C9 C10 119.5(15) yes . .
C8 C10 C9 121.0(16) yes 2_657 .
O5 C11 O6 125.9(11) yes . .
O5 C11 C12 116.4(15) yes . .
O6 C11 C12 117.7(14) yes . .
F7 C12 F8 106.2(14) yes . .
F7 C12 F9 109.1(15) yes . .
F7 C12 C11 113.8(14) yes . .
F8 C12 F9 103.5(13) yes . .
F8 C12 C11 109.3(13) yes . .
F9 C12 C11 114.0(14) yes . .
O7 C13 O8 127.9(12) yes . .
O7 C13 C14 115.9(12) yes . .
O8 C13 C14 116.1(12) yes . .
F10 C14 F11 108.8(11) yes . .
F10 C14 F12 106.3(9) yes . .
F10 C14 C13 111.5(11) yes . .
F11 C14 F12 109.0(12) yes . .
F11 C14 C13 108.6(9) yes . .
F12 C14 C13 112.6(12) yes . .
C16 C15 C28 123(3) yes . .
C15 C16 C17 118(3) yes . .
C16 C17 C18 123(3) yes . .
C16 C17 C26 121(2) yes . .
C18 C17 C26 117(3) yes . .
C17 C18 C19 121(3) yes . .
C18 C19 C20 108(3) yes . .
C18 C19 C24 121(2) yes . .
C20 C19 C24 131(3) yes . .
C19 C20 C21 109(3) yes . .
C20 C21 C22 120(2) yes . .
C21 C22 C23 115(3) yes . .
C22 C23 C24 129(3) yes . .
C19 C24 C23 116(3) yes . .
C19 C24 C25 118(3) yes . .
C23 C24 C25 126(3) yes . .
C24 C25 C26 127(3) yes . .
C17 C26 C25 117(2) yes . .
C17 C26 C27 120(2) yes . .
C25 C26 C27 123(3) yes . .
C26 C27 C28 119(3) yes . .
C15 C28 C27 119(2) yes . .
C30 C29 C42 129(4) yes . .
C30 C29 C43 55(4) yes . .
C30 C29 C55 107(4) yes . .
C42 C29 C43 75(4) yes . .
C42 C29 C55 22(3) yes . .
C43 C29 C55 53(3) yes . .
C29 C30 C31 126(4) yes . .
C29 C30 C43 51(3) yes . .
C31 C30 C43 75(3) yes . .
C30 C31 C32 123(3) yes . .
C30 C31 C43 48(3) yes . .
C30 C31 C44 165(4) yes . .
C32 C31 C43 76(2) yes . .
C32 C31 C44 42(3) yes . .
C43 C31 C44 117(3) yes . .
C31 C32 C33 131(3) yes . .
C31 C32 C41 111(2) yes . .
C31 C32 C43 51.3(18) yes . .
C31 C32 C44 56(3) yes . .
C31 C32 C45 151(5) yes . .
C31 C32 C54 145(3) yes . .
C33 C32 C41 118(3) yes . .
C33 C32 C43 174(3) yes . .
C33 C32 C44 75(3) yes . .
C33 C32 C45 21(4) yes . .
C33 C32 C54 84(3) yes . .
C41 C32 C43 60(2) yes . .
C41 C32 C44 166(4) yes . .
C41 C32 C45 97(4) yes . .
C41 C32 C54 34(2) yes . .
C43 C32 C44 107(3) yes . .
C43 C32 C45 155(5) yes . .
C43 C32 C54 94(3) yes . .
C44 C32 C45 96(5) yes . .
C44 C32 C54 158(3) yes . .
C45 C32 C54 63(4) yes . .
C32 C33 C34 126(3) yes . .
C32 C33 C44 39(2) yes . .
C32 C33 C45 29(4) yes . .
C32 C33 C46 152(4) yes . .
C34 C33 C44 163(4) yes . .
C34 C33 C45 97(5) yes . .
C34 C33 C46 27(3) yes . .
C44 C33 C45 67(4) yes . .
C44 C33 C46 168(4) yes . .
C45 C33 C46 123(6) yes . .
C33 C34 C35 117(3) yes . .
C33 C34 C39 127(3) yes . .
C33 C34 C45 22(2) yes . .
C33 C34 C46 35(3) yes . .
C33 C34 C47 136(5) yes . .
C33 C34 C52 155(3) yes . .
C33 C34 C53 104(2) yes . .
C35 C34 C39 117(3) yes . .
C35 C34 C45 138(4) yes . .
C35 C34 C46 82(4) yes . .
C35 C34 C47 20(3) yes . .
C35 C34 C52 88(3) yes . .
C35 C34 C53 139(3) yes . .
C39 C34 C45 105(3) yes . .
C39 C34 C46 162(5) yes . .
C39 C34 C47 97(4) yes . .
C39 C34 C52 28(2) yes . .
C39 C34 C53 22(2) yes . .
C45 C34 C46 57(3) yes . .
C45 C34 C47 158(5) yes . .
C45 C34 C52 133(3) yes . .
C45 C34 C53 83(2) yes . .
C46 C34 C47 101(5) yes . .
C46 C34 C52 170(4) yes . .
C46 C34 C53 139(4) yes . .
C47 C34 C52 69(4) yes . .
C47 C34 C53 119(4) yes . .
C52 C34 C53 50.4(19) yes . .
C34 C35 C36 113(4) yes . .
C34 C35 C46 31(2) yes . .
C34 C35 C47 27(3) yes . .
C34 C35 C48 149(5) yes . .
C36 C35 C46 144(4) yes . .
C36 C35 C47 86(5) yes . .
C36 C35 C48 36(3) yes . .
C46 C35 C47 58(4) yes . .
C46 C35 C48 179(4) yes . .
C47 C35 C48 123(6) yes . .
C35 C36 C37 126(3) yes . .
C35 C36 C47 29(3) yes . .
C35 C36 C48 51(4) yes . .
C35 C36 C49 154(5) yes . .
C35 C36 C50 160(4) yes . .
C35 C36 C52 82(3) yes . .
C37 C36 C47 98(3) yes . .
C37 C36 C48 177(4) yes . .
C37 C36 C49 79(4) yes . .
C37 C36 C50 34(2) yes . .
C37 C36 C52 44.4(18) yes . .
C47 C36 C48 80(4) yes . .
C47 C36 C49 175(4) yes . .
C47 C36 C50 132(4) yes . .
C47 C36 C52 53(2) yes . .
C48 C36 C49 103(5) yes . .
C48 C36 C50 148(5) yes . .
C48 C36 C52 133(4) yes . .
C49 C36 C50 45(4) yes . .
C49 C36 C52 123(5) yes . .
C50 C36 C52 78(3) yes . .
C36 C37 C38 114(3) yes . .
C36 C37 C49 30.1(18) yes . .
C36 C37 C50 70(4) yes . .
C36 C37 C51 154(7) yes . .
C36 C37 C52 79(3) yes . .
C38 C37 C49 145(3) yes . .
C38 C37 C50 175(5) yes . .
C38 C37 C51 40(6) yes . .
C38 C37 C52 35(2) yes . .
C49 C37 C50 40(4) yes . .
C49 C37 C51 174(7) yes . .
C49 C37 C52 109(3) yes . .
C50 C37 C51 136(8) yes . .
C50 C37 C52 149(5) yes . .
C51 C37 C52 75(6) yes . .
C37 C38 C39 111(3) yes . .
C37 C38 C51 22(4) yes . .
C37 C38 C52 73(3) yes . .
C37 C38 C53 138(3) yes . .
C39 C38 C51 133(5) yes . .
C39 C38 C52 38(3) yes . .
C39 C38 C53 28(3) yes . .
C51 C38 C52 95(5) yes . .
C51 C38 C53 159(5) yes . .
C52 C38 C53 65(3) yes . .
C34 C39 C38 139(4) yes . .
C34 C39 C40 109(3) yes . .
C34 C39 C47 31(2) yes . .
C34 C39 C52 99(6) yes . .
C34 C39 C53 117(5) yes . .
C34 C39 C54 80(3) yes . .
C38 C39 C40 113(4) yes . .
C38 C39 C47 107(3) yes . .
C38 C39 C52 40(4) yes . .
C38 C39 C53 104(5) yes . .
C38 C39 C54 141(4) yes . .
C40 C39 C47 140(3) yes . .
C40 C39 C52 152(6) yes . .
C40 C39 C53 11(3) yes . .
C40 C39 C54 28(2) yes . .
C47 C39 C52 67(5) yes . .
C47 C39 C53 148(5) yes . .
C47 C39 C54 112(3) yes . .
C52 C39 C53 143(7) yes . .
C52 C39 C54 177(5) yes . .
C53 C39 C54 37(3) yes . .
C39 C40 C41 128(3) yes . .
C39 C40 C53 9(3) yes . .
C39 C40 C54 93(4) yes . .
C41 C40 C53 136(4) yes . .
C41 C40 C54 35(3) yes . .
C53 C40 C54 101(5) yes . .
C32 C41 C40 113(3) yes . .
C32 C41 C42 120(3) yes . .
C32 C41 C43 65(2) yes . .
C32 C41 C45 27.8(17) yes . .
C32 C41 C54 79(4) yes . .
C32 C41 C55 122(5) yes . .
C40 C41 C42 127(3) yes . .
C40 C41 C43 174(2) yes . .
C40 C41 C45 85(2) yes . .
C40 C41 C54 34(4) yes . .
C40 C41 C55 124(6) yes . .
C42 C41 C43 55(2) yes . .
C42 C41 C45 147(3) yes . .
C42 C41 C54 161(5) yes . .
C42 C41 C55 5(4) yes . .
C43 C41 C45 92(2) yes . .
C43 C41 C54 144(5) yes . .
C43 C41 C55 58(4) yes . .
C45 C41 C54 52(4) yes . .
C45 C41 C55 150(5) yes . .
C54 C41 C55 157(7) yes . .
C29 C42 C41 110(4) yes . .
C29 C42 C43 42(3) yes . .
C29 C42 C55 112(7) yes . .
C41 C42 C43 68(3) yes . .
C41 C42 C55 5(4) yes . .
C43 C42 C55 70(6) yes . .
C29 C43 C30 74(4) yes . .
C29 C43 C31 131(4) yes . .
C29 C43 C32 170(4) yes . .
C29 C43 C41 120(4) yes . .
C29 C43 C42 63(4) yes . .
C29 C43 C55 92(4) yes . .
C30 C43 C31 57(3) yes . .
C30 C43 C32 109(4) yes . .
C30 C43 C41 162(4) yes . .
C30 C43 C42 137(4) yes . .
C30 C43 C55 164(4) yes . .
C31 C43 C32 52.9(18) yes . .
C31 C43 C41 108(2) yes . .
C31 C43 C42 164(3) yes . .
C31 C43 C55 136(3) yes . .
C32 C43 C41 55(2) yes . .
C32 C43 C42 112(3) yes . .
C32 C43 C55 84(3) yes . .
C41 C43 C42 57(2) yes . .
C41 C43 C55 28(3) yes . .
C42 C43 C55 29(3) yes . .
C31 C44 C32 83(4) yes . .
C31 C44 C33 149(4) yes . .
C31 C44 C45 123(4) yes . .
C32 C44 C33 66(3) yes . .
C32 C44 C45 40(3) yes . .
C33 C44 C45 27(3) yes . .
C32 C45 C33 129(7) yes . .
C32 C45 C34 168(5) yes . .
C32 C45 C41 56(4) yes . .
C32 C45 C44 44(3) yes . .
C32 C45 C46 164(5) yes . .
C32 C45 C54 86(4) yes . .
C33 C45 C34 62(4) yes . .
C33 C45 C41 173(5) yes . .
C33 C45 C44 86(5) yes . .
C33 C45 C46 35(4) yes . .
C33 C45 C54 144(5) yes . .
C34 C45 C41 113(3) yes . .
C34 C45 C44 147(4) yes . .
C34 C45 C46 27(2) yes . .
C34 C45 C54 83(3) yes . .
C41 C45 C44 100(3) yes . .
C41 C45 C46 140(3) yes . .
C41 C45 C54 30(2) yes . .
C44 C45 C46 121(4) yes . .
C44 C45 C54 130(4) yes . .
C46 C45 C54 110(3) yes . .
C33 C46 C34 118(5) yes . .
C33 C46 C35 175(4) yes . .
C33 C46 C45 22(3) yes . .
C33 C46 C47 160(4) yes . .
C34 C46 C35 67(3) yes . .
C34 C46 C45 97(4) yes . .
C34 C46 C47 41(3) yes . .
C35 C46 C45 163(4) yes . .
C35 C46 C47 25(2) yes . .
C45 C46 C47 138(4) yes . .
C34 C47 C35 134(6) yes . .
C34 C47 C36 161(5) yes . .
C34 C47 C39 52(4) yes . .
C34 C47 C46 37(3) yes . .
C34 C47 C48 168(5) yes . .
C34 C47 C52 79(4) yes . .
C35 C47 C36 65(4) yes . .
C35 C47 C39 174(5) yes . .
C35 C47 C46 97(5) yes . .
C35 C47 C48 35(4) yes . .
C35 C47 C52 147(5) yes . .
C36 C47 C39 110(3) yes . .
C36 C47 C46 162(4) yes . .
C36 C47 C48 30(2) yes . .
C36 C47 C52 82(3) yes . .
C39 C47 C46 89(3) yes . .
C39 C47 C48 140(3) yes . .
C39 C47 C52 27.8(19) yes . .
C46 C47 C48 131(4) yes . .
C46 C47 C52 116(3) yes . .
C48 C47 C52 112(3) yes . .
C35 C48 C36 92(5) yes . .
C35 C48 C47 23(3) yes . .
C35 C48 C49 134(5) yes . .
C36 C48 C47 70(4) yes . .
C36 C48 C49 42(4) yes . .
C47 C48 C49 111(4) yes . .
C36 C49 C37 71(4) yes . .
C36 C49 C48 35(3) yes . .
C36 C49 C50 103(5) yes . .
C37 C49 C48 106(3) yes . .
C37 C49 C50 32(3) yes . .
C48 C49 C50 138(4) yes . .
C36 C50 C37 76(4) yes . .
C36 C50 C49 32(3) yes . .
C36 C50 C51 92(4) yes . .
C37 C50 C49 108(5) yes . .
C37 C50 C51 17(4) yes . .
C49 C50 C51 125(5) yes . .
C37 C51 C38 118(9) yes . .
C37 C51 C50 28(5) yes . .
C37 C51 C52 80(7) yes . .
C38 C51 C50 145(7) yes . .
C38 C51 C52 38(3) yes . .
C50 C51 C52 108(5) yes . .
C34 C52 C36 77(2) yes . .
C34 C52 C37 133(3) yes . .
C34 C52 C38 155(4) yes . .
C34 C52 C39 53(5) yes . .
C34 C52 C47 31.9(19) yes . .
C34 C52 C51 158(4) yes . .
C34 C52 C53 71(2) yes . .
C36 C52 C37 56(2) yes . .
C36 C52 C38 128(4) yes . .
C36 C52 C39 130(6) yes . .
C36 C52 C47 45.0(19) yes . .
C36 C52 C51 81(3) yes . .
C36 C52 C53 148(3) yes . .
C37 C52 C38 71(3) yes . .
C37 C52 C39 173(6) yes . .
C37 C52 C47 101(3) yes . .
C37 C52 C51 25(3) yes . .
C37 C52 C53 156(4) yes . .
C38 C52 C39 102(6) yes . .
C38 C52 C47 173(4) yes . .
C38 C52 C51 47(4) yes . .
C38 C52 C53 85(4) yes . .
C39 C52 C47 85(5) yes . .
C39 C52 C51 149(6) yes . .
C39 C52 C53 18(4) yes . .
C47 C52 C51 126(4) yes . .
C47 C52 C53 103(3) yes . .
C51 C52 C53 131(4) yes . .
C34 C53 C38 89(2) yes . .
C34 C53 C39 41(4) yes . .
C34 C53 C40 123(4) yes . .
C34 C53 C52 59(2) yes . .
C34 C53 C54 83(3) yes . .
C38 C53 C39 49(4) yes . .
C38 C53 C40 147(4) yes . .
C38 C53 C52 30(2) yes . .
C38 C53 C54 171(3) yes . .
C39 C53 C40 160(5) yes . .
C39 C53 C52 19(4) yes . .
C39 C53 C54 123(5) yes . .
C40 C53 C52 174(4) yes . .
C40 C53 C54 40(3) yes . .
C52 C53 C54 142(4) yes . .
C32 C54 C39 123(3) yes . .
C32 C54 C40 178(4) yes . .
C32 C54 C41 67(4) yes . .
C32 C54 C45 32(2) yes . .
C32 C54 C53 142(4) yes . .
C32 C54 C55 77(3) yes . .
C39 C54 C40 59(3) yes . .
C39 C54 C41 170(5) yes . .
C39 C54 C45 92(3) yes . .
C39 C54 C53 20(2) yes . .
C39 C54 C55 160(4) yes . .
C40 C54 C41 111(6) yes . .
C40 C54 C45 150(5) yes . .
C40 C54 C53 40(3) yes . .
C40 C54 C55 101(4) yes . .
C41 C54 C45 98(5) yes . .
C41 C54 C53 151(6) yes . .
C41 C54 C55 10(3) yes . .
C45 C54 C53 111(3) yes . .
C45 C54 C55 108(4) yes . .
C53 C54 C55 141(4) yes . .
C29 C55 C41 129(6) yes . .
C29 C55 C42 46(5) yes . .
C29 C55 C43 35(2) yes . .
C29 C55 C54 141(5) yes . .
C41 C55 C42 170(8) yes . .
C41 C55 C43 94(6) yes . .
C41 C55 C54 12(4) yes . .
C42 C55 C43 81(6) yes . .
C42 C55 C54 172(7) yes . .
C43 C55 C54 106(4) yes . .
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 2.4163(17) yes 2_656
Rh1 O1 2.028(7) yes .
Rh1 O2 2.054(7) yes 2_656
Rh1 O3 2.048(8) yes .
Rh1 O4 2.023(8) yes 2_656
Rh1 N1 2.241(13) yes .
Rh2 Rh2 2.4194(18) yes 2_667
Rh2 O5 2.023(8) yes .
Rh2 O6 2.038(8) yes 2_667
Rh2 O7 2.038(8) yes .
Rh2 O8 2.022(9) yes 2_667
Rh2 N2 2.254(13) yes .
F1 C2 1.30(2) yes .
F2 C2 1.32(2) yes .
F3 C2 1.286(18) yes .
F4 C4 1.30(2) yes .
F5 C4 1.283(15) yes .
F6 C4 1.291(19) yes .
F7 C12 1.31(3) yes .
F8 C12 1.330(19) yes .
F9 C12 1.274(19) yes .
F10 C14 1.353(16) yes .
F11 C14 1.304(13) yes .
F12 C14 1.300(17) yes .
O1 C1 1.269(17) yes .
O2 C1 1.269(17) yes .
O3 C3 1.260(17) yes .
O4 C3 1.236(17) yes .
O5 C11 1.285(18) yes .
O6 C11 1.25(2) yes .
O7 C13 1.280(18) yes .
O8 C13 1.261(18) yes .
N1 C5 1.07(2) yes .
N2 C7 1.04(2) yes .
C1 C2 1.569(17) yes .
C3 C4 1.569(18) yes .
C5 C6 1.49(2) yes .
C6 C7 1.53(2) yes .
C6 C8 1.346(18) yes .
C8 C9 1.46(2) yes .
C8 C10 1.47(2) yes 2_657
C9 C10 1.389(19) yes .
C11 C12 1.497(18) yes .
C13 C14 1.535(17) yes .
C15 C16 1.52(4) yes .
C15 C28 1.36(4) yes .
C16 C17 1.34(4) yes .
C17 C18 1.31(4) yes .
C17 C26 1.54(4) yes .
C18 C19 1.51(4) yes .
C19 C20 1.41(4) yes .
C19 C24 1.31(4) yes .
C20 C21 1.58(4) yes .
C21 C22 1.45(5) yes .
C22 C23 1.36(4) yes .
C23 C24 1.33(4) yes .
C24 C25 1.39(4) yes .
C25 C26 1.31(4) yes .
C26 C27 1.42(4) yes .
C27 C28 1.49(4) yes .
C29 C30 1.23(7) yes .
C29 C42 1.34(6) yes .
C29 C43 1.00(5) yes .
C29 C55 1.73(6) yes .
C30 C31 1.19(4) yes .
C30 C43 1.05(5) yes .
C31 C32 1.40(4) yes .
C31 C43 1.37(4) yes .
C31 C44 1.17(4) yes .
C32 C33 1.38(4) yes .
C32 C41 1.54(5) yes .
C32 C43 1.70(4) yes .
C32 C44 0.94(6) yes .
C32 C45 0.87(5) yes .
C32 C54 1.65(6) yes .
C33 C34 1.56(5) yes .
C33 C44 1.45(5) yes .
C33 C45 0.65(6) yes .
C33 C46 1.02(4) yes .
C34 C35 1.41(5) yes .
C34 C39 1.32(6) yes .
C34 C45 1.76(5) yes .
C34 C46 0.80(5) yes .
C34 C47 0.88(5) yes .
C34 C52 1.63(6) yes .
C34 C53 1.80(5) yes .
C35 C36 1.24(5) yes .
C35 C46 1.52(4) yes .
C35 C47 0.66(6) yes .
C35 C48 0.97(4) yes .
C36 C37 1.62(5) yes .
C36 C47 1.37(4) yes .
C36 C48 0.74(6) yes .
C36 C49 0.86(5) yes .
C36 C50 1.57(7) yes .
C36 C52 1.91(5) yes .
C37 C38 1.35(4) yes .
C37 C49 1.69(6) yes .
C37 C50 0.94(6) yes .
C37 C51 0.58(7) yes .
C37 C52 1.36(4) yes .
C38 C39 1.25(5) yes .
C38 C51 0.98(6) yes .
C38 C52 0.82(5) yes .
C38 C53 1.61(4) yes .
C39 C40 1.65(5) yes .
C39 C47 1.67(6) yes .
C39 C52 0.78(5) yes .
C39 C53 0.77(5) yes .
C39 C54 1.93(5) yes .
C40 C41 1.52(4) yes .
C40 C53 0.91(4) yes .
C40 C54 0.91(6) yes .
C41 C42 1.48(5) yes .
C41 C43 1.63(4) yes .
C41 C45 1.85(6) yes .
C41 C54 0.94(5) yes .
C41 C55 0.78(6) yes .
C42 C43 1.45(6) yes .
C42 C55 0.70(6) yes .
C43 C55 1.38(6) yes .
C44 C45 1.34(5) yes .
C45 C46 1.48(5) yes .
C45 C54 1.47(7) yes .
C46 C47 1.30(4) yes .
C47 C48 1.44(5) yes .
C47 C52 1.55(6) yes .
C48 C49 1.26(6) yes .
C49 C50 1.14(7) yes .
C50 C51 1.41(8) yes .
C51 C52 1.34(7) yes .
C52 C53 1.47(4) yes .
C53 C54 1.40(5) yes .
C54 C55 1.68(6) yes .
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 O1 2.664(10) no .
F1 O2 3.426(13) no .
F2 O1 3.451(13) no .
F2 O2 2.638(11) no .
F3 O1 2.986(13) no .
F3 O2 3.022(13) no .
F4 O3 2.612(15) no .
F4 O4 3.430(16) no .
F5 O3 3.098(12) no .
F5 O4 2.931(12) no .
F6 O3 3.410(13) no .
F6 O4 2.680(13) no .
F7 O5 2.601(13) no .
F7 O6 3.469(18) no .
F8 O5 3.203(12) no .
F8 O6 2.862(13) no .
F9 O5 3.347(12) no .
F9 O6 2.736(12) no .
F10 O7 2.627(12) no .
F10 O8 3.505(12) no .
F10 C9 3.473(18) no .
F10 C10 3.367(19) no .
F11 O7 3.101(13) no .
F11 O8 2.912(13) no .
F12 O7 3.406(13) no .
F12 O8 2.730(12) no .
O1 C3 3.518(14) no .
O1 C3 3.399(13) no 2_656
O2 C3 3.515(15) no .
O2 C3 3.431(14) no 2_656
O3 C1 3.540(16) no .
O3 C1 3.427(13) no 2_656
O4 C1 3.518(15) no .
O4 C1 3.416(14) no 2_656
O4 C5 3.59(2) no 2_656
O5 C13 3.424(15) no .
O5 C13 3.520(16) no 2_667
O6 C13 3.464(14) no .
O6 C13 3.492(15) no 2_667
O7 C7 3.51(2) no .
O7 C11 3.451(14) no .
O7 C11 3.549(16) no 2_667
O8 C11 3.423(18) no .
O8 C11 3.543(16) no 2_667
N1 C7 3.47(2) no .
N1 C8 3.468(18) no .
N1 C10 3.572(18) no 2_657
N2 C5 3.45(2) no .
N2 C8 3.461(18) no .
N2 C9 3.530(17) no .
C1 C3 3.549(16) no 2_656
C5 C10 2.94(2) no 2_657
C7 C9 2.928(19) no .
C8 C8 2.865(18) no 2_657
C9 C9 2.90(2) no 2_657
C10 C10 2.87(3) no 2_657
C15 C26 2.84(4) no .
C16 C27 2.92(4) no .
C17 C24 2.86(4) no .
C17 C28 2.90(4) no .
C18 C25 2.72(4) no .
C19 C22 2.77(4) no .
C19 C26 2.77(4) no .
C20 C23 2.82(5) no .
C21 C24 2.83(4) no .
C29 C44 3.12(6) no .
C29 C45 3.50(6) no .
C30 C33 3.58(5) no .
C30 C45 3.14(5) no .
C30 C54 3.41(6) no .
C31 C46 3.54(3) no .
C32 C47 3.46(4) no .
C33 C40 2.79(5) no .
C33 C48 3.50(4) no .
C33 C55 3.21(7) no .
C34 C49 3.06(5) no .
C34 C50 3.36(6) no .
C35 C38 2.92(5) no .
C35 C51 2.97(8) no .
C35 C54 3.56(6) no .
C37 C46 3.46(4) no .
C38 C46 3.20(5) no .
C38 C48 3.15(5) no .
C39 C49 3.17(5) no .
C39 C50 3.00(6) no .
C40 C44 3.45(5) no .
C40 C46 2.91(5) no .
C40 C51 3.40(6) no .
C42 C44 3.37(6) no .
C42 C53 3.56(5) no .
C44 C55 2.91(7) no .
C46 C49 3.49(5) no .
C48 C51 2.88(8) no .
F1 F11 3.434(16) no 1_554
F1 F12 3.290(14) no 1_554
F1 C15 3.49(3) no .
F1 C16 3.39(3) no .
F1 C21 3.47(3) no 1_455
F2 F5 2.995(13) no 1_455
F2 F9 3.492(15) no 2_566
F2 F10 3.448(13) no 1_554
F2 F11 3.081(14) no 1_554
F2 F12 3.587(15) no 1_554
F2 C14 3.598(16) no 1_554
F3 F3 3.435(19) no 2_556
F4 F7 3.418(19) no 2_666
F4 F9 3.264(18) no 2_666
F4 F12 3.345(19) no 1_554
F4 C12 3.55(2) no 2_666
F4 C27 3.34(3) no 2_666
F5 F2 2.995(13) no 1_655
F5 F9 2.906(13) no 2_666
F6 F9 3.137(14) no 2_666
F6 F10 3.021(13) no 1_554
F6 F12 3.288(14) no 1_554
F6 O6 3.400(13) no 2_666
F6 O7 3.202(12) no 1_554
F6 C11 3.506(17) no 2_666
F6 C13 3.194(14) no 1_554
F6 C14 3.327(14) no 1_554
F7 F4 3.418(19) no 2_666
F7 F11 2.929(12) no 2_567
F7 C27 3.40(3) no .
F8 F8 2.862(15) no 2_567
F8 F11 3.243(14) no 2_567
F9 F2 3.492(15) no 2_566
F9 F4 3.264(18) no 2_666
F9 F5 2.906(13) no 2_666
F9 F6 3.137(14) no 2_666
F9 F11 3.444(14) no 2_567
F9 C4 3.322(17) no 2_666
F9 C40 3.52(3) no 2_567
F10 F2 3.448(13) no 1_556
F10 F6 3.021(13) no 1_556
F10 O2 3.448(11) no 1_556
F10 O4 3.312(10) no 1_556
F10 C3 3.578(15) no 1_556
F10 C38 3.58(3) no .
F10 C40 3.50(4) no .
F11 F1 3.434(16) no 1_556
F11 F2 3.081(14) no 1_556
F11 F7 2.929(12) no 2_567
F11 F8 3.243(14) no 2_567
F11 F9 3.444(14) no 2_567
F11 C12 3.460(17) no 2_567
F12 F1 3.290(14) no 1_556
F12 F2 3.587(15) no 1_556
F12 F4 3.345(19) no 1_556
F12 F6 3.288(14) no 1_556
F12 O1 3.433(11) no 1_556
F12 O3 3.342(11) no 1_556
F12 O4 3.579(12) no 1_556
F12 C1 3.274(15) no 1_556
F12 C2 3.595(18) no 1_556
F12 C3 3.163(14) no 1_556
F12 C4 3.431(16) no 1_556
O1 F12 3.433(11) no 1_554
O1 C16 3.53(3) no .
O2 F10 3.448(11) no 1_554
O3 F12 3.342(11) no 1_554
O3 C18 3.43(3) no .
O4 F10 3.312(10) no 1_554
O4 F12 3.579(12) no 1_554
O5 C27 3.55(3) no .
O5 C42 3.56(5) no .
O6 F6 3.400(13) no 2_666
O7 F6 3.202(12) no 1_556
O8 C23 3.45(3) no 2_667
O8 C25 3.22(3) no 2_667
N1 C17 3.48(3) no .
N1 C18 3.01(3) no .
N1 C19 3.52(3) no .
N1 C30 3.55(4) no .
N1 C31 3.45(2) no .
N2 C23 3.59(3) no .
N2 C24 3.21(3) no .
N2 C25 2.86(3) no .
N2 C26 3.34(3) no .
N2 C42 3.47(4) no .
N2 C48 3.59(3) no 2_657
C1 F12 3.274(15) no 1_554
C2 F12 3.595(18) no 1_554
C3 F10 3.578(15) no 1_554
C3 F12 3.163(14) no 1_554
C4 F9 3.322(17) no 2_666
C4 F12 3.431(16) no 1_554
C5 C18 3.34(3) no .
C5 C19 3.57(3) no .
C5 C30 3.33(4) no .
C5 C31 3.25(3) no .
C5 C37 3.39(3) no 2_657
C5 C43 3.42(3) no .
C5 C50 3.34(5) no 2_657
C5 C51 3.51(5) no 2_657
C6 C31 3.53(3) no .
C6 C32 3.57(3) no .
C6 C35 3.58(3) no 2_657
C6 C36 3.27(3) no 2_657
C6 C37 3.46(3) no 2_657
C6 C41 3.58(3) no .
C6 C43 3.28(3) no .
C6 C47 3.55(3) no 2_657
C6 C48 3.46(4) no 2_657
C6 C49 3.41(4) no 2_657
C6 C50 3.50(5) no 2_657
C6 C52 3.59(3) no 2_657
C6 C55 3.52(4) no .
C7 C24 3.44(3) no .
C7 C25 3.29(3) no .
C7 C26 3.57(3) no .
C7 C29 3.44(4) no .
C7 C36 3.37(3) no 2_657
C7 C42 3.35(4) no .
C7 C43 3.46(3) no .
C7 C48 3.30(3) no 2_657
C7 C49 3.35(4) no 2_657
C7 C55 3.45(4) no .
C8 C32 3.45(3) no .
C8 C34 3.42(3) no 2_657
C8 C35 3.54(4) no 2_657
C8 C39 3.46(4) no 2_657
C8 C41 3.49(3) no .
C8 C45 3.42(4) no .
C8 C47 3.38(3) no 2_657
C8 C52 3.45(3) no 2_657
C8 C54 3.45(4) no .
C9 C33 3.59(3) no 2_657
C9 C34 3.41(3) no 2_657
C9 C35 3.50(3) no 2_657
C9 C40 3.37(3) no .
C9 C46 3.35(3) no 2_657
C9 C47 3.47(3) no 2_657
C9 C53 3.54(3) no .
C9 C54 3.42(4) no .
C10 C33 3.37(3) no 2_657
C10 C38 3.51(3) no .
C10 C39 3.32(4) no .
C10 C40 3.60(3) no .
C10 C44 3.53(4) no 2_657
C10 C45 3.39(3) no 2_657
C10 C46 3.53(3) no 2_657
C10 C52 3.47(4) no .
C10 C53 3.42(3) no .
C11 F6 3.506(17) no 2_666
C12 F4 3.55(2) no 2_666
C12 F11 3.460(17) no 2_567
C13 F6 3.194(14) no 1_556
C14 F2 3.598(16) no 1_556
C14 F6 3.327(14) no 1_556
C15 F1 3.49(3) no .
C15 C22 3.56(4) no 1_455
C15 C23 3.50(4) no 2_666
C15 C29 3.03(5) no .
C15 C30 2.94(4) no .
C16 F1 3.39(3) no .
C16 O1 3.53(3) no .
C16 C23 3.45(3) no 2_666
C16 C24 3.28(3) no 2_666
C16 C25 3.54(4) no 2_666
C16 C29 3.49(5) no .
C16 C30 3.14(5) no .
C17 N1 3.48(3) no .
C17 C24 3.51(3) no 2_666
C17 C25 3.48(3) no 2_666
C17 C29 3.56(5) no .
C17 C30 3.47(5) no .
C18 O3 3.43(3) no .
C18 N1 3.01(3) no .
C18 C5 3.34(3) no .
C18 C25 3.51(3) no 2_666
C18 C26 3.38(3) no 2_666
C19 N1 3.52(3) no .
C19 C5 3.57(3) no .
C20 C27 3.57(3) no 2_666
C20 C28 3.41(4) no 2_666
C20 C49 3.54(5) no 2_657
C20 C50 3.14(5) no 2_657
C21 F1 3.47(3) no 1_655
C21 C30 3.27(5) no 1_655
C21 C31 3.56(3) no 1_655
C21 C49 2.96(5) no 2_657
C21 C50 2.84(5) no 2_657
C22 C15 3.56(4) no 1_655
C22 C28 3.57(4) no 1_655
C22 C29 3.29(5) no 1_655
C22 C30 3.33(4) no 1_655
C22 C43 3.57(4) no 1_655
C22 C49 3.01(4) no 2_657
C22 C50 3.41(6) no 2_657
C23 O8 3.45(3) no 2_667
C23 N2 3.59(3) no .
C23 C15 3.50(4) no 2_666
C23 C16 3.45(3) no 2_666
C23 C49 3.46(4) no 2_657
C24 N2 3.21(3) no .
C24 C7 3.44(3) no .
C24 C16 3.28(3) no 2_666
C24 C17 3.51(3) no 2_666
C25 O8 3.22(3) no 2_667
C25 N2 2.86(3) no .
C25 C7 3.29(3) no .
C25 C16 3.54(4) no 2_666
C25 C17 3.48(3) no 2_666
C25 C18 3.51(3) no 2_666
C26 N2 3.34(3) no .
C26 C7 3.57(3) no .
C26 C18 3.38(3) no 2_666
C26 C29 3.33(5) no .
C27 F4 3.34(3) no 2_666
C27 F7 3.40(3) no .
C27 O5 3.55(3) no .
C27 C20 3.57(3) no 2_666
C27 C29 3.01(5) no .
C28 C20 3.41(4) no 2_666
C28 C22 3.57(4) no 1_455
C28 C29 2.87(5) no .
C28 C30 3.33(4) no .
C29 C7 3.44(4) no .
C29 C15 3.03(5) no .
C29 C16 3.49(5) no .
C29 C17 3.56(5) no .
C29 C22 3.29(5) no 1_455
C29 C26 3.33(5) no .
C29 C27 3.01(5) no .
C29 C28 2.87(5) no .
C30 N1 3.55(4) no .
C30 C5 3.33(4) no .
C30 C15 2.94(4) no .
C30 C16 3.14(5) no .
C30 C17 3.47(5) no .
C30 C21 3.27(5) no 1_455
C30 C22 3.33(4) no 1_455
C30 C28 3.33(4) no .
C31 N1 3.45(2) no .
C31 C5 3.25(3) no .
C31 C6 3.53(3) no .
C31 C21 3.56(3) no 1_455
C32 C6 3.57(3) no .
C32 C8 3.45(3) no .
C32 C36 3.46(4) no 2_557
C32 C48 3.56(4) no 2_557
C32 C49 3.36(5) no 2_557
C32 C50 3.57(6) no 2_557
C33 C9 3.59(3) no 2_657
C33 C10 3.37(3) no 2_657
C33 C36 3.46(4) no 2_557
C33 C37 3.51(4) no 2_557
C33 C47 3.51(4) no 2_557
C33 C52 3.49(5) no 2_557
C34 C8 3.42(3) no 2_657
C34 C9 3.41(3) no 2_657
C34 C34 3.37(5) no 2_557
C34 C35 3.51(4) no 2_557
C34 C46 3.43(4) no 2_557
C34 C47 3.38(4) no 2_557
C35 C6 3.58(3) no 2_657
C35 C8 3.54(4) no 2_657
C35 C9 3.50(3) no 2_657
C35 C34 3.51(4) no 2_557
C35 C45 3.59(5) no 2_557
C35 C53 3.52(4) no 2_557
C35 C54 3.55(5) no 2_557
C36 C6 3.27(3) no 2_657
C36 C7 3.37(3) no 2_657
C36 C32 3.46(4) no 2_557
C36 C33 3.46(4) no 2_557
C36 C45 3.41(4) no 2_557
C37 C5 3.39(3) no 2_657
C37 C6 3.46(3) no 2_657
C37 C33 3.51(4) no 2_557
C37 C44 3.59(5) no 2_557
C38 F10 3.58(3) no .
C38 C10 3.51(3) no .
C39 C8 3.46(4) no 2_657
C39 C10 3.32(4) no .
C39 C46 3.48(5) no 2_557
C40 F9 3.52(3) no 2_567
C40 F10 3.50(4) no .
C40 C9 3.37(3) no .
C40 C10 3.60(3) no .
C41 C6 3.58(3) no .
C41 C8 3.49(3) no .
C41 C48 3.58(4) no 2_557
C42 O5 3.56(5) no .
C42 N2 3.47(4) no .
C42 C7 3.35(4) no .
C43 C5 3.42(3) no .
C43 C6 3.28(3) no .
C43 C7 3.46(3) no .
C43 C22 3.57(4) no 1_455
C44 C10 3.53(4) no 2_657
C44 C37 3.59(5) no 2_557
C44 C49 3.57(5) no 2_557
C44 C50 3.48(6) no 2_557
C45 C8 3.42(4) no .
C45 C10 3.39(3) no 2_657
C45 C35 3.59(5) no 2_557
C45 C36 3.41(4) no 2_557
C45 C47 3.59(5) no 2_557
C45 C48 3.50(5) no 2_557
C45 C49 3.52(5) no 2_557
C46 C9 3.35(3) no 2_657
C46 C10 3.53(3) no 2_657
C46 C34 3.43(4) no 2_557
C46 C39 3.48(5) no 2_557
C46 C47 3.40(4) no 2_557
C46 C52 3.43(4) no 2_557
C47 C6 3.55(3) no 2_657
C47 C8 3.38(3) no 2_657
C47 C9 3.47(3) no 2_657
C47 C33 3.51(4) no 2_557
C47 C34 3.38(4) no 2_557
C47 C45 3.59(5) no 2_557
C47 C46 3.40(4) no 2_557
C48 N2 3.59(3) no 2_657
C48 C6 3.46(4) no 2_657
C48 C7 3.30(3) no 2_657
C48 C32 3.56(4) no 2_557
C48 C41 3.58(4) no 2_557
C48 C45 3.50(5) no 2_557
C48 C54 3.43(5) no 2_557
C49 C6 3.41(4) no 2_657
C49 C7 3.35(4) no 2_657
C49 C20 3.54(5) no 2_657
C49 C21 2.96(5) no 2_657
C49 C22 3.01(4) no 2_657
C49 C23 3.46(4) no 2_657
C49 C32 3.36(5) no 2_557
C49 C44 3.57(5) no 2_557
C49 C45 3.52(5) no 2_557
C50 C5 3.34(5) no 2_657
C50 C6 3.50(5) no 2_657
C50 C20 3.14(5) no 2_657
C50 C21 2.84(5) no 2_657
C50 C22 3.41(6) no 2_657
C50 C32 3.57(6) no 2_557
C50 C44 3.48(6) no 2_557
C51 C5 3.51(5) no 2_657
C52 C6 3.59(3) no 2_657
C52 C8 3.45(3) no 2_657
C52 C10 3.47(4) no .
C52 C33 3.49(5) no 2_557
C52 C46 3.43(4) no 2_557
C53 C9 3.54(3) no .
C53 C10 3.42(3) no .
C53 C35 3.52(4) no 2_557
C54 C8 3.45(4) no .
C54 C9 3.42(4) no .
C54 C35 3.55(5) no 2_557
C54 C48 3.43(5) no 2_557
C55 C6 3.52(4) no .
C55 C7 3.45(4) no .
