# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_General
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef 'Rh_dinuclear.cif'

#------------------------------------------------------------------------------
# PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?
#------------------------------------------------------------------------------
# SUBMISSION DETAILS
_publ_contact_author_name        'Seiji Ogo'
_publ_contact_author_address     
;
Graduate School of Engineering Kyushu University
Fukuoka 819-0395,
Japan
;
_publ_contact_author_email       ogotcm@mail.cstm.kyushu-u.ac.jp
_publ_contact_author_fax         ' ENTER FAX NUMBER '
_publ_contact_author_phone       ' ENTER PHONE NUMBER '
_publ_contact_letter             
;
ENTER TEXT OF LETTER
;
_publ_requested_category         ' CHOOSE FI FM FO CI CM CO or AD'

_publ_requested_coeditor_name    ?
#------------------------------------------------------------------------------
# TITLE AND AUTHOR LIST

_publ_section_title              
;
ENTER SECTION TITLE
;

_publ_section_title_footnote     
;
ENTER FOOTNOTE TO TITLE OF PAPER
;

_publ_section_synopsis           
;
ENTER SYNOPSIS
;
#------------------------------------------------------------------------------
# TEXT

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2004). teXsan.
Single Crystal Structure Analysis Software. Version 2.0.
MSC, 9009 New Trails Drive, The Woodlands, TX 77381-5209, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;

_publ_section_exptl_prep         
;
ENTER COMPOUND PREPARATION DETAILS
;

_publ_section_exptl_refinement   
;
ENTER SPECIAL DETAILS OF THE REFINEMENT
;
loop_
_publ_author_name
'Daisuke Inoki'
'Takahiro Matsumoto'
'Hideki Hayashi'
'Keisuke Takashita'
'Hidetaka Nakai'
'Seiji Ogo'
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------
# Attachment 'Rh_hydroxo_aqua.cif'

#------------------------------------------------------------------------------
data__Rh_hydroxo_aqua
_database_code_depnum_ccdc_archive 'CCDC 838747'
#TrackingRef 'Rh_hydroxo_aqua.cif'
_audit_creation_date             'Fri Aug 5 10:19:39 2011'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C15 H16 N5 O9 Rh '
_chemical_formula_moiety         ?
_chemical_formula_weight         513.22
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   8.395(3)
_cell_length_b                   10.642(3)
_cell_length_c                   11.454(3)
_cell_angle_alpha                68.371(7)
_cell_angle_beta                 88.574(7)
_cell_angle_gamma                87.024(9)
_cell_volume                     949.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2294
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4
_cell_measurement_temperature    223.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516.00
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.931
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.57
_diffrn_reflns_number            10257
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9615
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9615
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_ambient_temperature      223.2
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             4170
_reflns_number_gt                3916
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0634
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4170
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.04100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0006
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh(1) Rh 0.08655(1) 0.21060(1) 0.33353(1) 0.02067(4) Uani 1.00 1 d . . .
O(1) O -0.0908(2) 0.1629(1) 0.4570(1) 0.0307(3) Uani 1.00 1 d . . .
O(2) O 0.0916(2) 0.0162(1) 0.3352(1) 0.0298(3) Uani 1.00 1 d . . .
O(3) O 0.2720(2) 0.2573(1) 0.2062(1) 0.0265(3) Uani 1.00 1 d . . .
O(4) O 0.4813(2) 0.4659(2) 0.2698(2) 0.0422(4) Uani 1.00 1 d . . .
O(5) O 0.6820(2) 0.3739(2) 0.3889(1) 0.0375(4) Uani 1.00 1 d . . .
O(6) O 0.5513(2) 0.2546(2) 0.3103(2) 0.0399(4) Uani 1.00 1 d . . .
O(7) O 0.7527(6) -0.0224(3) 1.0544(2) 0.143(1) Uani 1.00 1 d . . .
O(8) O 0.7479(3) -0.1714(2) 0.9750(2) 0.0643(6) Uani 1.00 1 d . . .
O(9) O 0.7355(3) 0.0387(2) 0.8529(2) 0.0657(6) Uani 1.00 1 d . . .
N(1) N -0.0698(2) 0.2858(1) 0.1893(1) 0.0237(4) Uani 1.00 1 d . . .
N(2) N 0.0733(2) 0.3960(1) 0.3227(1) 0.0212(4) Uani 1.00 1 d . . .
N(3) N 0.2352(2) 0.1932(2) 0.4781(1) 0.0235(4) Uani 1.00 1 d . . .
N(4) N 0.5700(2) 0.3668(2) 0.3219(2) 0.0281(4) Uani 1.00 1 d . . .
N(5) N 0.7465(3) -0.0502(2) 0.9612(2) 0.0589(7) Uani 1.00 1 d . . .
C(1) C -0.1404(2) 0.2188(2) 0.1278(2) 0.0284(5) Uani 1.00 1 d . . .
C(2) C -0.2481(3) 0.2843(2) 0.0321(2) 0.0348(6) Uani 1.00 1 d . . .
C(3) C -0.2835(2) 0.4181(2) 0.0003(2) 0.0362(5) Uani 1.00 1 d . . .
C(4) C -0.2121(2) 0.4899(2) 0.0643(2) 0.0297(5) Uani 1.00 1 d . . .
C(5) C -0.1048(2) 0.4208(2) 0.1582(2) 0.0239(4) Uani 1.00 1 d . . .
C(6) C -0.0211(2) 0.4844(2) 0.2321(2) 0.0237(4) Uani 1.00 1 d . . .
C(7) C -0.0284(2) 0.6195(2) 0.2198(2) 0.0300(5) Uani 1.00 1 d . . .
C(8) C 0.0622(3) 0.6581(2) 0.2990(2) 0.0353(6) Uani 1.00 1 d . . .
C(9) C 0.1576(2) 0.5642(2) 0.3907(2) 0.0325(5) Uani 1.00 1 d . . .
C(10) C 0.1609(2) 0.4303(2) 0.4012(2) 0.0245(4) Uani 1.00 1 d . . .
C(11) C 0.2524(2) 0.3137(2) 0.4921(2) 0.0247(4) Uani 1.00 1 d . . .
C(12) C 0.3465(2) 0.3228(2) 0.5859(2) 0.0335(5) Uani 1.00 1 d . . .
C(13) C 0.4243(3) 0.2067(2) 0.6671(2) 0.0401(6) Uani 1.00 1 d . . .
C(14) C 0.4055(3) 0.0855(2) 0.6530(2) 0.0396(6) Uani 1.00 1 d . . .
C(15) C 0.3106(2) 0.0808(2) 0.5580(2) 0.0304(5) Uani 1.00 1 d . . .
H(1) H -0.1689 0.2239 0.4272 0.0262 Uiso 1.00 1 calc . . .
H(2) H 0.0868 -0.0507 0.4116 0.0262 Uiso 1.00 1 calc . . .
H(3) H 0.1555 0.0082 0.2779 0.0262 Uiso 1.00 1 calc . . .
H(4) H 0.3619 0.2490 0.2442 0.0262 Uiso 1.00 1 calc . . .
H(5) H 0.2706 0.2076 0.1563 0.0262 Uiso 1.00 1 calc . . .
H(6) H -0.1161 0.1232 0.1511 0.0352 Uiso 1.00 1 calc . . .
H(7) H -0.2972 0.2351 -0.0116 0.0404 Uiso 1.00 1 calc . . .
H(8) H -0.3580 0.4641 -0.0648 0.0445 Uiso 1.00 1 calc . . .
H(9) H -0.2366 0.5850 0.0436 0.0351 Uiso 1.00 1 calc . . .
H(10) H -0.0941 0.6841 0.1576 0.0365 Uiso 1.00 1 calc . . .
H(11) H 0.0587 0.7511 0.2899 0.0418 Uiso 1.00 1 calc . . .
H(12) H 0.2208 0.5910 0.4464 0.0391 Uiso 1.00 1 calc . . .
H(13) H 0.3594 0.4085 0.5938 0.0410 Uiso 1.00 1 calc . . .
H(14) H 0.4875 0.2114 0.7326 0.0489 Uiso 1.00 1 calc . . .
H(15) H 0.4582 0.0042 0.7091 0.0477 Uiso 1.00 1 calc . . .
H(16) H 0.2989 -0.0043 0.5491 0.0372 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh(1) 0.02402(9) 0.01699(9) 0.01939(9) 0.00018(6) -0.00439(5) -0.00467(6)
O(1) 0.0269(7) 0.0256(7) 0.0284(7) 0.0044(5) 0.0021(5) 0.0024(6)
O(2) 0.0436(8) 0.0182(6) 0.0243(7) -0.0004(6) -0.0009(6) -0.0039(5)
O(3) 0.0268(6) 0.0305(7) 0.0240(6) -0.0037(5) -0.0008(5) -0.0119(6)
O(4) 0.0398(8) 0.0394(9) 0.0428(9) 0.0108(7) -0.0124(7) -0.0106(7)
O(5) 0.0331(7) 0.0443(9) 0.0415(8) 0.0050(6) -0.0144(6) -0.0235(7)
O(6) 0.0336(7) 0.0373(8) 0.0559(10) -0.0021(6) -0.0070(7) -0.0249(7)
O(7) 0.328(5) 0.068(2) 0.053(1) -0.047(2) 0.020(2) -0.042(1)
O(8) 0.127(2) 0.0307(9) 0.0370(10) 0.0081(10) -0.023(1) -0.0151(8)
O(9) 0.108(2) 0.0352(9) 0.043(1) 0.0102(10) 0.013(1) -0.0048(8)
N(1) 0.0263(7) 0.0216(8) 0.0206(7) -0.0001(6) -0.0041(6) -0.0046(6)
N(2) 0.0240(7) 0.0182(7) 0.0205(7) -0.0010(5) -0.0005(6) -0.0061(6)
N(3) 0.0261(7) 0.0233(8) 0.0198(7) 0.0009(6) -0.0047(6) -0.0064(6)
N(4) 0.0240(7) 0.0369(9) 0.0242(8) -0.0014(7) 0.0006(6) -0.0124(7)
N(5) 0.108(2) 0.035(1) 0.038(1) -0.001(1) 0.002(1) -0.0187(10)
C(1) 0.0347(10) 0.0237(9) 0.0260(9) -0.0011(8) -0.0078(7) -0.0076(8)
C(2) 0.039(1) 0.040(1) 0.028(1) -0.0031(9) -0.0091(8) -0.0147(9)
C(3) 0.035(1) 0.045(1) 0.0229(9) -0.0008(9) -0.0115(8) -0.0039(9)
C(4) 0.0339(10) 0.0262(10) 0.0241(9) 0.0031(8) -0.0057(7) -0.0037(8)
C(5) 0.0257(8) 0.0222(9) 0.0209(8) -0.0005(7) -0.0003(7) -0.0046(7)
C(6) 0.0255(8) 0.0214(9) 0.0205(8) 0.0004(7) -0.0012(7) -0.0036(7)
C(7) 0.037(1) 0.0207(9) 0.0277(10) 0.0034(7) -0.0037(8) -0.0034(8)
C(8) 0.045(1) 0.0199(9) 0.040(1) -0.0003(8) -0.0044(9) -0.0102(9)
C(9) 0.040(1) 0.029(1) 0.033(1) -0.0024(8) -0.0048(8) -0.0158(9)
C(10) 0.0259(9) 0.0246(9) 0.0236(9) 0.0002(7) -0.0012(7) -0.0095(7)
C(11) 0.0276(9) 0.0237(9) 0.0227(9) -0.0002(7) -0.0006(7) -0.0087(7)
C(12) 0.038(1) 0.034(1) 0.031(1) 0.0006(8) -0.0082(8) -0.0151(9)
C(13) 0.044(1) 0.043(1) 0.034(1) 0.0027(10) -0.0183(9) -0.0146(10)
C(14) 0.045(1) 0.033(1) 0.034(1) 0.0089(9) -0.0176(9) -0.0050(9)
C(15) 0.0355(10) 0.0229(9) 0.0297(10) 0.0035(8) -0.0105(8) -0.0060(8)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) O(1) 1.979(1) . . yes
Rh(1) O(2) 2.060(1) . . yes
Rh(1) O(3) 2.057(1) . . yes
Rh(1) N(1) 2.029(2) . . yes
Rh(1) N(2) 1.929(2) . . yes
Rh(1) N(3) 2.046(2) . . yes
O(4) N(4) 1.224(2) . . yes
O(5) N(4) 1.252(2) . . yes
O(6) N(4) 1.267(2) . . yes
O(7) N(5) 1.211(3) . . yes
O(8) N(5) 1.240(3) . . yes
O(9) N(5) 1.255(3) . . yes
N(1) C(1) 1.337(2) . . yes
N(1) C(5) 1.365(2) . . yes
N(2) C(6) 1.354(2) . . yes
N(2) C(10) 1.336(2) . . yes
N(3) C(11) 1.365(2) . . yes
N(3) C(15) 1.347(2) . . yes
C(1) C(2) 1.388(3) . . yes
C(2) C(3) 1.351(3) . . yes
C(3) C(4) 1.401(3) . . yes
C(4) C(5) 1.380(3) . . yes
C(5) C(6) 1.474(2) . . yes
C(6) C(7) 1.390(3) . . yes
C(7) C(8) 1.383(3) . . yes
C(8) C(9) 1.389(3) . . yes
C(9) C(10) 1.384(3) . . yes
C(10) C(11) 1.484(3) . . yes
C(11) C(12) 1.383(3) . . yes
C(12) C(13) 1.386(3) . . yes
C(13) C(14) 1.375(3) . . yes
C(14) C(15) 1.381(3) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Rh(1) O(2) 88.73(6) . . . yes
O(1) Rh(1) O(3) 179.17(5) . . . yes
O(1) Rh(1) N(1) 91.06(6) . . . yes
O(1) Rh(1) N(2) 91.61(6) . . . yes
O(1) Rh(1) N(3) 88.08(6) . . . yes
O(2) Rh(1) O(3) 90.55(5) . . . yes
O(2) Rh(1) N(1) 94.60(6) . . . yes
O(2) Rh(1) N(2) 176.36(5) . . . yes
O(2) Rh(1) N(3) 102.74(6) . . . yes
O(3) Rh(1) N(1) 89.38(6) . . . yes
O(3) Rh(1) N(2) 89.14(6) . . . yes
O(3) Rh(1) N(3) 91.70(6) . . . yes
N(1) Rh(1) N(2) 81.78(6) . . . yes
N(1) Rh(1) N(3) 162.61(6) . . . yes
N(2) Rh(1) N(3) 80.89(6) . . . yes
Rh(1) N(1) C(1) 127.9(1) . . . yes
Rh(1) N(1) C(5) 112.4(1) . . . yes
C(1) N(1) C(5) 119.6(2) . . . yes
Rh(1) N(2) C(6) 117.2(1) . . . yes
Rh(1) N(2) C(10) 118.6(1) . . . yes
C(6) N(2) C(10) 124.2(2) . . . yes
Rh(1) N(3) C(11) 112.6(1) . . . yes
Rh(1) N(3) C(15) 128.2(1) . . . yes
C(11) N(3) C(15) 119.1(2) . . . yes
O(4) N(4) O(5) 120.4(2) . . . yes
O(4) N(4) O(6) 121.5(2) . . . yes
O(5) N(4) O(6) 118.1(2) . . . yes
O(7) N(5) O(8) 118.0(2) . . . yes
O(7) N(5) O(9) 122.4(2) . . . yes
O(8) N(5) O(9) 119.5(2) . . . yes
N(1) C(1) C(2) 121.2(2) . . . yes
C(1) C(2) C(3) 119.7(2) . . . yes
C(2) C(3) C(4) 120.0(2) . . . yes
C(3) C(4) C(5) 118.2(2) . . . yes
N(1) C(5) C(4) 121.2(2) . . . yes
N(1) C(5) C(6) 115.1(2) . . . yes
C(4) C(5) C(6) 123.7(2) . . . yes
N(2) C(6) C(5) 113.4(2) . . . yes
N(2) C(6) C(7) 118.2(2) . . . yes
C(5) C(6) C(7) 128.3(2) . . . yes
C(6) C(7) C(8) 118.8(2) . . . yes
C(7) C(8) C(9) 121.1(2) . . . yes
C(8) C(9) C(10) 118.5(2) . . . yes
N(2) C(10) C(9) 119.1(2) . . . yes
N(2) C(10) C(11) 113.2(2) . . . yes
C(9) C(10) C(11) 127.7(2) . . . yes
N(3) C(11) C(10) 114.7(1) . . . yes
N(3) C(11) C(12) 121.4(2) . . . yes
C(10) C(11) C(12) 123.9(2) . . . yes
C(11) C(12) C(13) 118.9(2) . . . yes
C(12) C(13) C(14) 119.3(2) . . . yes
C(13) C(14) C(15) 119.9(2) . . . yes
N(3) C(15) C(14) 121.3(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh(1) N(1) C(1) C(2) 178.6(1) . . . . yes
Rh(1) N(1) C(5) C(4) -178.4(1) . . . . yes
Rh(1) N(1) C(5) C(6) 1.3(2) . . . . yes
Rh(1) N(2) C(6) C(5) 2.3(2) . . . . yes
Rh(1) N(2) C(6) C(7) -177.9(1) . . . . yes
Rh(1) N(2) C(10) C(9) 177.2(1) . . . . yes
Rh(1) N(2) C(10) C(11) -2.9(2) . . . . yes
Rh(1) N(3) C(11) C(10) 0.1(2) . . . . yes
Rh(1) N(3) C(11) C(12) 179.1(1) . . . . yes
Rh(1) N(3) C(15) C(14) -178.8(2) . . . . yes
O(1) Rh(1) N(1) C(1) -86.9(2) . . . . yes
O(1) Rh(1) N(1) C(5) 91.4(1) . . . . yes
O(1) Rh(1) N(2) C(6) -92.1(1) . . . . yes
O(1) Rh(1) N(2) C(10) 90.1(1) . . . . yes
O(1) Rh(1) N(3) C(11) -93.2(1) . . . . yes
O(1) Rh(1) N(3) C(15) 85.3(2) . . . . yes
O(2) Rh(1) N(1) C(1) 1.9(2) . . . . yes
O(2) Rh(1) N(1) C(5) -179.8(1) . . . . yes
O(2) Rh(1) N(2) C(6) 3.1(9) . . . . yes
O(2) Rh(1) N(2) C(10) -174.6(7) . . . . yes
O(2) Rh(1) N(3) C(11) 178.6(1) . . . . yes
O(2) Rh(1) N(3) C(15) -3.0(2) . . . . yes
O(3) Rh(1) N(1) C(1) 92.4(2) . . . . yes
O(3) Rh(1) N(1) C(5) -89.3(1) . . . . yes
O(3) Rh(1) N(2) C(6) 88.2(1) . . . . yes
O(3) Rh(1) N(2) C(10) -89.5(1) . . . . yes
O(3) Rh(1) N(3) C(11) 87.6(1) . . . . yes
O(3) Rh(1) N(3) C(15) -93.9(2) . . . . yes
N(1) Rh(1) N(2) C(6) -1.3(1) . . . . yes
N(1) Rh(1) N(2) C(10) -179.0(1) . . . . yes
N(1) Rh(1) N(3) C(11) -5.7(3) . . . . yes
N(1) Rh(1) N(3) C(15) 172.7(2) . . . . yes
N(1) C(1) C(2) C(3) -0.3(3) . . . . yes
N(1) C(5) C(4) C(3) -0.6(3) . . . . yes
N(1) C(5) C(6) N(2) -2.3(2) . . . . yes
N(1) C(5) C(6) C(7) 177.9(2) . . . . yes
N(2) Rh(1) N(1) C(1) -178.3(2) . . . . yes
N(2) Rh(1) N(1) C(5) -0.1(1) . . . . yes
N(2) Rh(1) N(3) C(11) -1.2(1) . . . . yes
N(2) Rh(1) N(3) C(15) 177.2(2) . . . . yes
N(2) C(6) C(5) C(4) 177.3(2) . . . . yes
N(2) C(6) C(7) C(8) 0.9(3) . . . . yes
N(2) C(10) C(9) C(8) 0.4(3) . . . . yes
N(2) C(10) C(11) N(3) 1.7(2) . . . . yes
N(2) C(10) C(11) C(12) -177.3(2) . . . . yes
N(3) Rh(1) N(1) C(1) -173.8(2) . . . . yes
N(3) Rh(1) N(1) C(5) 4.4(3) . . . . yes
N(3) Rh(1) N(2) C(6) -179.9(1) . . . . yes
N(3) Rh(1) N(2) C(10) 2.3(1) . . . . yes
N(3) C(11) C(10) C(9) -178.4(2) . . . . yes
N(3) C(11) C(12) C(13) -0.1(3) . . . . yes
N(3) C(15) C(14) C(13) -0.1(3) . . . . yes
C(1) N(1) C(5) C(4) 0.1(3) . . . . yes
C(1) N(1) C(5) C(6) 179.7(2) . . . . yes
C(1) C(2) C(3) C(4) -0.3(3) . . . . yes
C(2) C(1) N(1) C(5) 0.4(3) . . . . yes
C(2) C(3) C(4) C(5) 0.8(3) . . . . yes
C(3) C(4) C(5) C(6) 179.8(2) . . . . yes
C(4) C(5) C(6) C(7) -2.5(3) . . . . yes
C(5) C(6) N(2) C(10) 179.9(2) . . . . yes
C(5) C(6) C(7) C(8) -179.3(2) . . . . yes
C(6) N(2) C(10) C(9) -0.3(3) . . . . yes
C(6) N(2) C(10) C(11) 179.6(2) . . . . yes
C(6) C(7) C(8) C(9) -0.8(3) . . . . yes
C(7) C(6) N(2) C(10) -0.3(3) . . . . yes
C(7) C(8) C(9) C(10) 0.2(3) . . . . yes
C(8) C(9) C(10) C(11) -179.5(2) . . . . yes
C(9) C(10) C(11) C(12) 2.6(3) . . . . yes
C(10) C(11) N(3) C(15) -178.5(2) . . . . yes
C(10) C(11) C(12) C(13) 178.8(2) . . . . yes
C(11) N(3) C(15) C(14) -0.4(3) . . . . yes
C(11) C(12) C(13) C(14) -0.3(3) . . . . yes
C(12) C(11) N(3) C(15) 0.5(3) . . . . yes
C(12) C(13) C(14) C(15) 0.4(4) . . . . yes
C(12) C(13) C(14) C(15) 0.4(4) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(5) 2.761(2) . 1_455 ?
O(1) C(15) 3.318(3) . 2_556 ?
O(1) O(6) 3.397(2) . 1_455 ?
O(1) N(4) 3.509(2) . 1_455 ?
O(1) O(1) 3.511(3) . 2_556 ?
O(2) O(9) 2.788(2) . 2_656 ?
O(2) N(5) 3.524(3) . 2_656 ?
O(2) O(8) 3.582(2) . 2_656 ?
O(3) O(8) 2.569(2) . 2_656 ?
O(3) O(6) 2.652(2) . . ?
O(3) O(4) 3.195(2) . . ?
O(3) C(4) 3.299(2) . 2_565 ?
O(3) N(4) 3.313(2) . . ?
O(3) C(3) 3.397(3) . 2_565 ?
O(3) N(5) 3.424(2) . 2_656 ?
O(3) O(9) 3.461(2) . 2_656 ?
O(4) C(10) 3.022(3) . . ?
O(4) C(11) 3.137(3) . . ?
O(4) C(9) 3.314(3) . . ?
O(4) C(3) 3.329(3) . 2_565 ?
O(4) C(4) 3.399(3) . 1_655 ?
O(4) N(2) 3.533(2) . . ?
O(4) C(12) 3.552(3) . . ?
O(5) C(5) 3.053(2) . 1_655 ?
O(5) C(6) 3.057(2) . 1_655 ?
O(5) C(9) 3.178(2) . 2_666 ?
O(5) C(12) 3.340(3) . 2_666 ?
O(5) N(2) 3.353(2) . 1_655 ?
O(5) N(1) 3.404(2) . 1_655 ?
O(5) C(12) 3.501(3) . . ?
O(5) C(4) 3.565(2) . 1_655 ?
O(6) N(3) 3.188(2) . . ?
O(6) C(1) 3.380(3) . 1_655 ?
O(6) C(11) 3.402(2) . . ?
O(6) N(1) 3.420(2) . 1_655 ?
O(6) C(15) 3.433(3) . . ?
O(6) C(15) 3.470(3) . 2_656 ?
O(6) C(2) 3.483(3) . 1_655 ?
O(6) C(14) 3.486(3) . 2_656 ?
O(6) C(5) 3.536(2) . 1_655 ?
O(7) C(1) 3.157(3) . 1_656 ?
O(7) C(2) 3.178(3) . 1_656 ?
O(7) C(14) 3.414(4) . 2_657 ?
O(7) C(13) 3.418(4) . 2_657 ?
O(8) C(4) 3.365(3) . 1_646 ?
O(8) C(7) 3.401(3) . 1_646 ?
O(8) C(1) 3.545(3) . 2_656 ?
O(9) C(13) 3.396(3) . . ?
O(9) C(14) 3.535(3) . . ?
O(9) C(8) 3.551(3) . 2_666 ?
N(1) N(4) 3.558(2) . 1_455 ?
N(3) N(4) 3.516(2) . . ?
N(4) C(11) 3.212(2) . . ?
N(4) C(5) 3.227(2) . 1_655 ?
N(4) C(4) 3.301(3) . 1_655 ?
N(4) C(12) 3.413(3) . . ?
C(2) C(7) 3.536(3) . 2_565 ?
C(3) C(6) 3.550(3) . 2_565 ?
C(4) C(5) 3.551(3) . 2_565 ?
C(8) C(11) 3.594(3) . 2_566 ?
C(9) C(10) 3.550(3) . 2_566 ?
C(9) C(9) 3.558(4) . 2_566 ?
#------------------------------------------------------------------------------
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(1) N(1) . . . 0.878 2.678 2.861(2) 92.974 no
O(2) H(2) O(1) . . 2_556 0.904 1.538 2.440(1) 176.030 no
O(1) H(1) O(5) . . 1_455 0.878 1.900 2.761(2) 166.307 no
O(1) H(1) O(6) . . 1_455 0.878 2.677 3.397(2) 139.957 no
O(1) H(1) N(4) . . 1_455 0.878 2.647 3.509(2) 167.468 no
O(3) H(4) O(4) . . 1_555 0.865 2.678 3.195(2) 119.605 no
O(3) H(4) O(6) . . 1_555 0.865 1.791 2.652(2) 172.535 no
O(3) H(4) N(4) . . 1_555 0.865 2.557 3.313(2) 146.501 no
O(2) H(3) O(8) . . 2_656 0.863 2.896 3.582(2) 137.816 no
O(2) H(3) O(9) . . 2_656 0.863 1.941 2.788(2) 166.927 no
O(2) H(3) N(5) . . 2_656 0.863 2.721 3.524(2) 155.565 no
O(3) H(5) O(8) . . 2_656 0.911 1.697 2.569(2) 159.290 no
O(3) H(5) O(9) . . 2_656 0.911 2.665 3.461(2) 146.456 no
O(3) H(5) N(5) . . 2_656 0.911 2.517 3.424(3) 173.702 no
#------------------------------------------------------------------------------
# Attachment 'Rh_low_valent.cif'

#------------------------------------------------------------------------------
data__Rh_low_valent
_database_code_depnum_ccdc_archive 'CCDC 838748'
#TrackingRef 'Rh_low_valent.cif'
_audit_creation_date             'Wed Aug 10 08:53:18 2011'
_audit_creation_method           'by teXsan'
_audit_update_record             ?
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C18 H14 F3 N4 O3 Rh S '
_chemical_formula_moiety         ?
_chemical_formula_weight         526.29
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   6.830(2)
_cell_length_b                   12.518(3)
_cell_length_c                   12.608(3)
_cell_angle_alpha                112.088(2)
_cell_angle_beta                 99.879(3)
_cell_angle_gamma                101.268(1)
_cell_volume                     943.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2223
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524.00
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.942
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.57
_diffrn_reflns_number            10055
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9561
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_ambient_temperature      123.2
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             4121
_reflns_number_gt                3874
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0584
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4121
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.03700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0026
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh(1) Rh 0.69421(2) 0.36256(1) 0.42816(1) 0.01730(4) Uani 1.00 1 d . . .
S(1) S 1.04736(7) 0.84695(4) 0.20908(4) 0.0225(1) Uani 1.00 1 d . . .
F(1) F 0.8864(2) 1.0023(1) 0.1581(1) 0.0405(4) Uani 1.00 1 d . . .
F(2) F 0.9755(2) 0.8808(1) 0.0146(1) 0.0438(4) Uani 1.00 1 d . . .
F(3) F 1.2088(2) 1.0269(1) 0.1625(1) 0.0410(3) Uani 1.00 1 d . . .
O(1) O 0.8426(2) 0.7641(1) 0.1645(1) 0.0364(4) Uani 1.00 1 d . . .
O(2) O 1.1023(2) 0.9302(1) 0.3327(1) 0.0328(4) Uani 1.00 1 d . . .
O(3) O 1.2077(2) 0.7953(1) 0.1710(1) 0.0350(4) Uani 1.00 1 d . . .
N(1) N 0.7613(2) 0.4419(1) 0.6086(1) 0.0179(3) Uani 1.00 1 d . . .
N(2) N 0.7421(2) 0.5279(1) 0.4539(1) 0.0174(3) Uani 1.00 1 d . . .
N(3) N 0.6481(2) 0.3423(1) 0.2575(1) 0.0217(4) Uani 1.00 1 d . . .
N(4) N 0.6540(2) 0.1894(1) 0.4023(1) 0.0218(4) Uani 1.00 1 d . . .
C(1) C 0.7713(3) 0.3904(2) 0.6861(2) 0.0215(4) Uani 1.00 1 d . . .
C(2) C 0.8204(3) 0.4564(2) 0.8073(2) 0.0250(5) Uani 1.00 1 d . . .
C(3) C 0.8593(3) 0.5801(2) 0.8540(2) 0.0249(4) Uani 1.00 1 d . . .
C(4) C 0.8497(3) 0.6342(2) 0.7764(2) 0.0228(4) Uani 1.00 1 d . . .
C(5) C 0.8014(2) 0.5646(2) 0.6552(2) 0.0186(4) Uani 1.00 1 d . . .
C(6) C 0.7909(2) 0.6143(2) 0.5662(1) 0.0190(4) Uani 1.00 1 d . . .
C(7) C 0.8272(3) 0.7345(2) 0.5870(2) 0.0241(4) Uani 1.00 1 d . . .
C(8) C 0.8169(3) 0.7646(2) 0.4914(2) 0.0262(5) Uani 1.00 1 d . . .
C(9) C 0.7674(3) 0.6751(2) 0.3764(2) 0.0253(5) Uani 1.00 1 d . . .
C(10) C 0.7286(2) 0.5559(2) 0.3591(2) 0.0202(4) Uani 1.00 1 d . . .
C(11) C 0.6736(2) 0.4483(2) 0.2461(2) 0.0213(4) Uani 1.00 1 d . . .
C(12) C 0.6473(3) 0.4517(2) 0.1357(2) 0.0273(5) Uani 1.00 1 d . . .
C(13) C 0.5922(3) 0.3451(2) 0.0341(2) 0.0313(5) Uani 1.00 1 d . . .
C(14) C 0.5677(3) 0.2384(2) 0.0457(2) 0.0331(5) Uani 1.00 1 d . . .
C(15) C 0.5967(3) 0.2391(2) 0.1569(2) 0.0264(5) Uani 1.00 1 d . . .
C(16) C 0.6452(3) 0.0944(2) 0.3913(2) 0.0219(4) Uani 1.00 1 d . . .
C(17) C 0.6402(3) -0.0271(2) 0.3800(2) 0.0281(5) Uani 1.00 1 d . . .
C(18) C 1.0281(3) 0.9435(2) 0.1319(2) 0.0279(5) Uani 1.00 1 d . . .
H(1) H 0.7430 0.3052 0.6559 0.0259 Uiso 1.00 1 calc . . .
H(2) H 0.8292 0.4170 0.8591 0.0294 Uiso 1.00 1 calc . . .
H(3) H 0.8904 0.6272 0.9376 0.0316 Uiso 1.00 1 calc . . .
H(4) H 0.8783 0.7201 0.8073 0.0270 Uiso 1.00 1 calc . . .
H(5) H 0.8578 0.7954 0.6669 0.0290 Uiso 1.00 1 calc . . .
H(6) H 0.8439 0.8468 0.5042 0.0310 Uiso 1.00 1 calc . . .
H(7) H 0.7591 0.6953 0.3098 0.0309 Uiso 1.00 1 calc . . .
H(8) H 0.6649 0.5276 0.1301 0.0316 Uiso 1.00 1 calc . . .
H(9) H 0.5723 0.3469 -0.0422 0.0379 Uiso 1.00 1 calc . . .
H(10) H 0.5293 0.1631 -0.0242 0.0393 Uiso 1.00 1 calc . . .
H(11) H 0.5797 0.1645 0.1648 0.0321 Uiso 1.00 1 calc . . .
H(12) H 0.7510 -0.0506 0.3504 0.0343 Uiso 1.00 1 calc . . .
H(13) H 0.5117 -0.0829 0.3263 0.0343 Uiso 1.00 1 calc . . .
H(14) H 0.6512 -0.0295 0.4555 0.0343 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh(1) 0.01662(8) 0.01684(8) 0.01860(8) 0.00500(5) 0.00490(5) 0.00751(6)
S(1) 0.0265(2) 0.0237(2) 0.0173(2) 0.0057(2) 0.0055(2) 0.0094(2)
F(1) 0.0462(7) 0.0358(7) 0.0420(7) 0.0189(6) 0.0061(6) 0.0179(6)
F(2) 0.0763(10) 0.0306(6) 0.0191(6) 0.0069(6) 0.0070(6) 0.0115(5)
F(3) 0.0448(7) 0.0285(6) 0.0445(7) -0.0030(5) 0.0112(6) 0.0170(6)
O(1) 0.0344(8) 0.0384(8) 0.0329(8) -0.0047(6) 0.0006(6) 0.0226(7)
O(2) 0.0373(8) 0.0400(8) 0.0171(6) 0.0128(6) 0.0054(6) 0.0079(6)
O(3) 0.0422(8) 0.0324(8) 0.0355(8) 0.0185(7) 0.0170(7) 0.0129(6)
N(1) 0.0152(6) 0.0196(7) 0.0206(7) 0.0052(5) 0.0052(5) 0.0098(6)
N(2) 0.0141(6) 0.0218(7) 0.0197(7) 0.0068(5) 0.0062(5) 0.0110(6)
N(3) 0.0157(7) 0.0270(8) 0.0209(7) 0.0054(6) 0.0056(6) 0.0087(6)
N(4) 0.0202(7) 0.0222(8) 0.0209(7) 0.0051(6) 0.0047(6) 0.0078(6)
C(1) 0.0193(8) 0.0234(8) 0.0247(9) 0.0066(7) 0.0059(7) 0.0130(7)
C(2) 0.0219(9) 0.0320(10) 0.0258(9) 0.0085(7) 0.0080(7) 0.0160(8)
C(3) 0.0218(9) 0.0318(10) 0.0201(8) 0.0094(7) 0.0063(7) 0.0090(7)
C(4) 0.0200(8) 0.0224(8) 0.0240(9) 0.0074(7) 0.0068(7) 0.0067(7)
C(5) 0.0137(7) 0.0216(8) 0.0212(8) 0.0062(6) 0.0055(6) 0.0090(7)
C(6) 0.0152(8) 0.0203(8) 0.0226(9) 0.0058(6) 0.0056(6) 0.0097(7)
C(7) 0.0232(9) 0.0192(8) 0.0283(9) 0.0076(7) 0.0057(7) 0.0082(7)
C(8) 0.0245(9) 0.0216(9) 0.038(1) 0.0083(7) 0.0088(8) 0.0169(8)
C(9) 0.0199(8) 0.0326(10) 0.034(1) 0.0096(7) 0.0095(7) 0.0226(8)
C(10) 0.0137(7) 0.0268(9) 0.0261(9) 0.0084(6) 0.0071(6) 0.0155(7)
C(11) 0.0136(7) 0.0298(9) 0.0240(9) 0.0068(7) 0.0069(6) 0.0140(7)
C(12) 0.0184(8) 0.042(1) 0.0282(10) 0.0100(8) 0.0084(7) 0.0198(9)
C(13) 0.0226(9) 0.051(1) 0.0218(9) 0.0083(9) 0.0074(7) 0.0179(9)
C(14) 0.0257(10) 0.039(1) 0.0218(9) 0.0011(8) 0.0059(8) 0.0033(8)
C(15) 0.0227(9) 0.0274(9) 0.0231(9) 0.0035(7) 0.0063(7) 0.0061(8)
C(16) 0.0186(8) 0.0226(9) 0.0220(8) 0.0058(7) 0.0053(7) 0.0068(7)
C(17) 0.0327(10) 0.0221(9) 0.034(1) 0.0119(8) 0.0108(8) 0.0133(8)
C(18) 0.037(1) 0.0206(9) 0.0217(9) 0.0040(8) 0.0052(8) 0.0076(7)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) N(1) 2.035(1) . . yes
Rh(1) N(2) 1.921(1) . . yes
Rh(1) N(3) 2.029(2) . . yes
Rh(1) N(4) 2.022(2) . . yes
S(1) O(1) 1.440(1) . . yes
S(1) O(2) 1.443(1) . . yes
S(1) O(3) 1.439(1) . . yes
S(1) C(18) 1.824(2) . . yes
F(1) C(18) 1.339(2) . . yes
F(2) C(18) 1.329(2) . . yes
F(3) C(18) 1.339(2) . . yes
N(1) C(1) 1.357(2) . . yes
N(1) C(5) 1.371(2) . . yes
N(2) C(6) 1.353(2) . . yes
N(2) C(10) 1.360(2) . . yes
N(3) C(11) 1.369(2) . . yes
N(3) C(15) 1.356(2) . . yes
N(4) C(16) 1.132(2) . . yes
C(1) C(2) 1.377(3) . . yes
C(2) C(3) 1.383(3) . . yes
C(3) C(4) 1.383(3) . . yes
C(4) C(5) 1.385(2) . . yes
C(5) C(6) 1.472(2) . . yes
C(6) C(7) 1.389(2) . . yes
C(7) C(8) 1.387(3) . . yes
C(8) C(9) 1.391(3) . . yes
C(9) C(10) 1.387(2) . . yes
C(10) C(11) 1.469(2) . . yes
C(11) C(12) 1.389(3) . . yes
C(12) C(13) 1.385(3) . . yes
C(13) C(14) 1.378(3) . . yes
C(14) C(15) 1.378(3) . . yes
C(16) C(17) 1.466(2) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Rh(1) N(2) 80.43(6) . . . yes
N(1) Rh(1) N(3) 160.64(6) . . . yes
N(1) Rh(1) N(4) 99.29(6) . . . yes
N(2) Rh(1) N(3) 80.22(6) . . . yes
N(2) Rh(1) N(4) 178.13(5) . . . yes
N(3) Rh(1) N(4) 100.02(6) . . . yes
O(1) S(1) O(2) 115.16(9) . . . yes
O(1) S(1) O(3) 115.10(9) . . . yes
O(1) S(1) C(18) 102.97(9) . . . yes
O(2) S(1) O(3) 115.10(8) . . . yes
O(2) S(1) C(18) 103.16(8) . . . yes
O(3) S(1) C(18) 102.77(9) . . . yes
Rh(1) N(1) C(1) 129.1(1) . . . yes
Rh(1) N(1) C(5) 113.4(1) . . . yes
C(1) N(1) C(5) 117.5(1) . . . yes
Rh(1) N(2) C(6) 119.3(1) . . . yes
Rh(1) N(2) C(10) 119.4(1) . . . yes
C(6) N(2) C(10) 121.4(1) . . . yes
Rh(1) N(3) C(11) 113.9(1) . . . yes
Rh(1) N(3) C(15) 128.3(1) . . . yes
C(11) N(3) C(15) 117.7(2) . . . yes
Rh(1) N(4) C(16) 175.4(1) . . . yes
N(1) C(1) C(2) 122.6(2) . . . yes
C(1) C(2) C(3) 119.9(2) . . . yes
C(2) C(3) C(4) 118.4(2) . . . yes
C(3) C(4) C(5) 120.0(2) . . . yes
N(1) C(5) C(4) 121.7(2) . . . yes
N(1) C(5) C(6) 114.5(1) . . . yes
C(4) C(5) C(6) 123.8(2) . . . yes
N(2) C(6) C(5) 112.4(1) . . . yes
N(2) C(6) C(7) 120.3(2) . . . yes
C(5) C(6) C(7) 127.3(2) . . . yes
C(6) C(7) C(8) 119.1(2) . . . yes
C(7) C(8) C(9) 120.1(2) . . . yes
C(8) C(9) C(10) 119.1(2) . . . yes
N(2) C(10) C(9) 120.1(2) . . . yes
N(2) C(10) C(11) 112.1(2) . . . yes
C(9) C(10) C(11) 127.9(2) . . . yes
N(3) C(11) C(10) 114.4(2) . . . yes
N(3) C(11) C(12) 121.9(2) . . . yes
C(10) C(11) C(12) 123.7(2) . . . yes
C(11) C(12) C(13) 119.4(2) . . . yes
C(12) C(13) C(14) 118.7(2) . . . yes
C(13) C(14) C(15) 120.0(2) . . . yes
N(3) C(15) C(14) 122.2(2) . . . yes
N(4) C(16) C(17) 178.1(2) . . . yes
S(1) C(18) F(1) 111.8(1) . . . yes
S(1) C(18) F(2) 111.6(1) . . . yes
S(1) C(18) F(3) 111.1(1) . . . yes
F(1) C(18) F(2) 107.5(2) . . . yes
F(1) C(18) F(3) 106.9(2) . . . yes
F(2) C(18) F(3) 107.7(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh(1) N(1) C(1) C(2) 179.6(1) . . . . yes
Rh(1) N(1) C(5) C(4) 179.9(1) . . . . yes
Rh(1) N(1) C(5) C(6) -0.8(2) . . . . yes
Rh(1) N(2) C(6) C(5) 0.4(2) . . . . yes
Rh(1) N(2) C(6) C(7) 179.7(1) . . . . yes
Rh(1) N(2) C(10) C(9) -178.5(1) . . . . yes
Rh(1) N(2) C(10) C(11) 0.8(2) . . . . yes
Rh(1) N(3) C(11) C(10) -0.2(2) . . . . yes
Rh(1) N(3) C(11) C(12) -179.7(1) . . . . yes
Rh(1) N(3) C(15) C(14) 179.2(1) . . . . yes
Rh(1) N(4) C(16) C(17) 19(7) . . . . yes
F(1) C(18) S(1) O(1) 61.2(1) . . . . yes
F(1) C(18) S(1) O(2) -58.9(1) . . . . yes
F(1) C(18) S(1) O(3) -178.9(1) . . . . yes
F(2) C(18) S(1) O(1) -59.2(2) . . . . yes
F(2) C(18) S(1) O(2) -179.3(1) . . . . yes
F(2) C(18) S(1) O(3) 60.7(2) . . . . yes
F(3) C(18) S(1) O(1) -179.4(1) . . . . yes
F(3) C(18) S(1) O(2) 60.4(1) . . . . yes
F(3) C(18) S(1) O(3) -59.5(1) . . . . yes
N(1) Rh(1) N(2) C(6) -0.7(1) . . . . yes
N(1) Rh(1) N(2) C(10) 178.5(1) . . . . yes
N(1) Rh(1) N(3) C(11) -1.7(2) . . . . yes
N(1) Rh(1) N(3) C(15) 178.3(1) . . . . yes
N(1) Rh(1) N(4) C(16) -68(1) . . . . yes
N(1) C(1) C(2) C(3) 0.8(3) . . . . yes
N(1) C(5) C(4) C(3) 0.3(3) . . . . yes
N(1) C(5) C(6) N(2) 0.3(2) . . . . yes
N(1) C(5) C(6) C(7) -178.9(2) . . . . yes
N(2) Rh(1) N(1) C(1) -179.1(1) . . . . yes
N(2) Rh(1) N(1) C(5) 0.8(1) . . . . yes
N(2) Rh(1) N(3) C(11) 0.5(1) . . . . yes
N(2) Rh(1) N(3) C(15) -179.6(2) . . . . yes
N(2) Rh(1) N(4) C(16) 13(3) . . . . yes
N(2) C(6) C(5) C(4) 179.6(1) . . . . yes
N(2) C(6) C(7) C(8) -1.4(2) . . . . yes
N(2) C(10) C(9) C(8) -0.9(2) . . . . yes
N(2) C(10) C(11) N(3) -0.4(2) . . . . yes
N(2) C(10) C(11) C(12) 179.1(1) . . . . yes
N(3) Rh(1) N(1) C(1) -176.9(1) . . . . yes
N(3) Rh(1) N(1) C(5) 2.9(2) . . . . yes
N(3) Rh(1) N(2) C(6) -180.0(1) . . . . yes
N(3) Rh(1) N(2) C(10) -0.7(1) . . . . yes
N(3) Rh(1) N(4) C(16) 110(1) . . . . yes
N(3) C(11) C(10) C(9) 178.9(2) . . . . yes
N(3) C(11) C(12) C(13) 0.5(3) . . . . yes
N(3) C(15) C(14) C(13) 0.5(3) . . . . yes
N(4) Rh(1) N(1) C(1) -0.9(1) . . . . yes
N(4) Rh(1) N(1) C(5) 178.9(1) . . . . yes
N(4) Rh(1) N(2) C(6) -82(1) . . . . yes
N(4) Rh(1) N(2) C(10) 96(1) . . . . yes
N(4) Rh(1) N(3) C(11) -177.6(1) . . . . yes
N(4) Rh(1) N(3) C(15) 2.3(2) . . . . yes
C(1) N(1) C(5) C(4) -0.2(2) . . . . yes
C(1) N(1) C(5) C(6) 179.1(1) . . . . yes
C(1) C(2) C(3) C(4) -0.8(3) . . . . yes
C(2) C(1) N(1) C(5) -0.3(2) . . . . yes
C(2) C(3) C(4) C(5) 0.2(3) . . . . yes
C(3) C(4) C(5) C(6) -179.0(2) . . . . yes
C(4) C(5) C(6) C(7) 0.4(3) . . . . yes
C(5) C(6) N(2) C(10) -178.8(1) . . . . yes
C(5) C(6) C(7) C(8) 177.8(2) . . . . yes
C(6) N(2) C(10) C(9) 0.7(2) . . . . yes
C(6) N(2) C(10) C(11) -180.0(1) . . . . yes
C(6) C(7) C(8) C(9) 1.1(3) . . . . yes
C(7) C(6) N(2) C(10) 0.5(2) . . . . yes
C(7) C(8) C(9) C(10) 0.0(3) . . . . yes
C(8) C(9) C(10) C(11) 179.8(2) . . . . yes
C(9) C(10) C(11) C(12) -1.6(3) . . . . yes
C(10) C(11) N(3) C(15) 179.8(1) . . . . yes
C(10) C(11) C(12) C(13) -179.0(2) . . . . yes
C(11) N(3) C(15) C(14) -0.8(3) . . . . yes
C(11) C(12) C(13) C(14) -0.8(3) . . . . yes
C(12) C(11) N(3) C(15) 0.3(2) . . . . yes
C(12) C(13) C(14) C(15) 0.4(3) . . . . yes
C(12) C(13) C(14) C(15) 0.4(3) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Rh(1) C(6) 3.393(2) . 2_666 ?
Rh(1) C(6) 3.458(2) . 2_766 ?
Rh(1) C(7) 3.478(2) . 2_666 ?
F(1) F(2) 3.215(2) . 2_775 ?
F(1) C(7) 3.517(2) . 2_776 ?
F(1) C(16) 3.542(2) . 1_565 ?
F(1) C(17) 3.597(2) . 1_565 ?
F(2) F(3) 3.074(2) . 2_775 ?
F(2) F(2) 3.105(2) . 2_775 ?
F(2) C(4) 3.224(2) . 1_554 ?
F(2) C(18) 3.364(2) . 2_775 ?
F(2) C(3) 3.383(2) . 1_554 ?
F(2) C(14) 3.547(3) . 2_665 ?
F(3) C(15) 3.396(2) . 1_665 ?
F(3) C(16) 3.486(2) . 1_665 ?
F(3) N(4) 3.511(2) . 1_665 ?
F(3) C(7) 3.524(2) . 2_776 ?
O(1) C(13) 3.201(2) . 2_665 ?
O(1) C(9) 3.336(2) . . ?
O(1) C(14) 3.498(3) . 2_665 ?
O(2) C(17) 3.370(2) . 2_766 ?
O(2) C(17) 3.416(3) . 1_565 ?
O(2) C(8) 3.493(2) . 2_776 ?
O(2) C(17) 3.519(3) . 1_665 ?
O(3) C(13) 3.222(2) . 2_765 ?
O(3) C(2) 3.236(2) . 2_766 ?
O(3) C(14) 3.290(2) . 2_765 ?
O(3) C(17) 3.312(3) . 1_665 ?
O(3) C(1) 3.444(2) . 2_766 ?
N(1) C(10) 3.431(2) . 2_766 ?
N(1) C(10) 3.443(2) . 2_666 ?
N(1) N(2) 3.519(2) . 2_666 ?
N(1) N(2) 3.593(2) . 2_766 ?
N(2) C(5) 3.519(2) . 2_666 ?
N(3) C(4) 3.438(2) . 2_666 ?
N(3) C(4) 3.498(2) . 2_766 ?
N(3) C(5) 3.551(2) . 2_766 ?
N(4) C(7) 3.450(2) . 2_766 ?
N(4) C(8) 3.483(3) . 2_766 ?
C(1) C(9) 3.489(3) . 2_666 ?
C(1) C(10) 3.536(3) . 2_766 ?
C(1) C(9) 3.549(3) . 2_766 ?
C(1) C(10) 3.599(2) . 2_666 ?
C(2) C(12) 3.451(3) . 2_766 ?
C(3) C(12) 3.435(3) . 2_666 ?
C(3) C(12) 3.457(3) . 2_766 ?
C(3) C(11) 3.542(3) . 2_666 ?
C(3) C(13) 3.568(3) . 2_766 ?
C(4) C(11) 3.451(3) . 2_666 ?
C(5) C(10) 3.585(2) . 2_666 ?
C(8) C(16) 3.527(3) . 2_766 ?

data_Rh_peroxo
_database_code_depnum_ccdc_archive 'CCDC 838749'
#TrackingRef 'Rh_peroxo.cif'

#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C42 H34 F12 N10 O14 Rh2 S4 '
_chemical_formula_moiety         'C42 H34 F12 N10 O14 Rh2 S4 '
_chemical_formula_weight         1464.82
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   10.768(1)
_cell_length_b                   11.938(1)
_cell_length_c                   12.470(1)
_cell_angle_alpha                96.9330(1)
_cell_angle_beta                 107.793(3)
_cell_angle_gamma                112.750(4)
_cell_volume                     1354.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2983
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730.00
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.946
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.57
_diffrn_reflns_number            14483
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9575
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_ambient_temperature      123.2
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             5930
_reflns_number_gt                5353
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0911
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.03800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0002
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh(1) Rh 0.16216(2) 0.12066(2) 0.42863(2) 0.01840(6) Uani 1.00 1 d . . .
S(1) S 0.24826(8) -0.37848(7) 0.33574(7) 0.0331(2) Uani 1.00 1 d . . .
S(2) S -0.40616(8) -0.17961(8) -0.07497(7) 0.0349(2) Uani 1.00 1 d . . .
F(1) F 0.1099(3) -0.5913(2) 0.1698(3) 0.0796(9) Uani 1.00 1 d . . .
F(2) F 0.0004(2) -0.4744(3) 0.1559(2) 0.0805(8) Uani 1.00 1 d . . .
F(3) F 0.1893(3) -0.4259(2) 0.1104(2) 0.0649(8) Uani 1.00 1 d . . .
F(4) F -0.3090(6) -0.3427(5) -0.1125(5) 0.161(3) Uani 1.00 1 d . . .
F(5) F -0.1568(3) -0.1521(5) -0.0817(3) 0.155(2) Uani 1.00 1 d . . .
F(6) F -0.1979(3) -0.2171(5) 0.0618(3) 0.156(2) Uani 1.00 1 d . . .
O(1) O 0.0036(2) -0.0192(2) 0.4438(2) 0.0262(5) Uani 1.00 1 d . . .
O(2) O 0.3844(2) -0.3817(2) 0.3503(2) 0.0508(8) Uani 1.00 1 d . . .
O(3) O 0.1727(2) -0.4467(2) 0.4029(2) 0.0432(7) Uani 1.00 1 d . . .
O(4) O 0.2485(3) -0.2583(2) 0.3353(2) 0.0553(8) Uani 1.00 1 d . . .
O(5) O -0.5081(3) -0.2765(2) -0.0446(2) 0.0498(7) Uani 1.00 1 d . . .
O(6) O -0.4497(3) -0.1832(2) -0.1962(2) 0.0435(7) Uani 1.00 1 d . . .
O(7) O -0.3393(4) -0.0562(3) 0.0017(3) 0.087(1) Uani 1.00 1 d . . .
N(1) N 0.3057(2) 0.0852(2) 0.5529(2) 0.0212(5) Uani 1.00 1 d . . .
N(2) N 0.1913(2) 0.2388(2) 0.5655(2) 0.0195(5) Uani 1.00 1 d . . .
N(3) N 0.0137(2) 0.1833(2) 0.3517(2) 0.0217(6) Uani 1.00 1 d . . .
N(4) N 0.3261(2) 0.2601(2) 0.4026(2) 0.0213(6) Uani 1.00 1 d . . .
N(5) N 0.1369(2) -0.0044(2) 0.2871(2) 0.0224(6) Uani 1.00 1 d . . .
C(1) C 0.3455(3) -0.0069(3) 0.5396(3) 0.0263(7) Uani 1.00 1 d . . .
C(2) C 0.4281(3) -0.0315(3) 0.6341(3) 0.0317(8) Uani 1.00 1 d . . .
C(3) C 0.4711(3) 0.0412(3) 0.7458(3) 0.0322(8) Uani 1.00 1 d . . .
C(4) C 0.4321(3) 0.1387(3) 0.7612(3) 0.0287(7) Uani 1.00 1 d . . .
C(5) C 0.3490(3) 0.1585(2) 0.6635(2) 0.0223(6) Uani 1.00 1 d . . .
C(6) C 0.2878(3) 0.2492(2) 0.6692(2) 0.0221(6) Uani 1.00 1 d . . .
C(7) C 0.3125(3) 0.3347(3) 0.7689(2) 0.0270(7) Uani 1.00 1 d . . .
C(8) C 0.2305(3) 0.4017(3) 0.7577(3) 0.0288(7) Uani 1.00 1 d . . .
C(9) C 0.1267(3) 0.3843(2) 0.6507(3) 0.0267(7) Uani 1.00 1 d . . .
C(10) C 0.1088(3) 0.3007(2) 0.5526(2) 0.0218(6) Uani 1.00 1 d . . .
C(11) C 0.0049(3) 0.2671(2) 0.4309(2) 0.0221(6) Uani 1.00 1 d . . .
C(12) C -0.0962(3) 0.3139(2) 0.3971(3) 0.0269(7) Uani 1.00 1 d . . .
C(13) C -0.1901(3) 0.2745(3) 0.2811(3) 0.0313(8) Uani 1.00 1 d . . .
C(14) C -0.1827(3) 0.1885(3) 0.2010(3) 0.0321(8) Uani 1.00 1 d . . .
C(15) C -0.0793(3) 0.1444(3) 0.2402(2) 0.0270(7) Uani 1.00 1 d . . .
C(16) C 0.4210(3) 0.3370(2) 0.3921(2) 0.0252(7) Uani 1.00 1 d . . .
C(17) C 0.5439(4) 0.4366(3) 0.3805(3) 0.0363(9) Uani 1.00 1 d . . .
C(18) C 0.1355(3) -0.0711(3) 0.2133(2) 0.0246(7) Uani 1.00 1 d . . .
C(19) C 0.1381(4) -0.1545(3) 0.1187(3) 0.0352(8) Uani 1.00 1 d . . .
C(20) C 0.1304(4) -0.4731(3) 0.1850(4) 0.050(1) Uani 1.00 1 d . . .
C(21) C -0.2585(5) -0.2241(8) -0.0513(5) 0.093(2) Uani 1.00 1 d . . .
H(1) H 0.3155 -0.0580 0.4619 0.0323 Uiso 1.00 1 calc . . .
H(2) H 0.4549 -0.0994 0.6217 0.0370 Uiso 1.00 1 calc . . .
H(3) H 0.5279 0.0247 0.8130 0.0391 Uiso 1.00 1 calc . . .
H(4) H 0.4616 0.1909 0.8384 0.0337 Uiso 1.00 1 calc . . .
H(5) H 0.3854 0.3477 0.8433 0.0330 Uiso 1.00 1 calc . . .
H(6) H 0.2463 0.4608 0.8258 0.0347 Uiso 1.00 1 calc . . .
H(7) H 0.0678 0.4291 0.6439 0.0319 Uiso 1.00 1 calc . . .
H(8) H -0.1010 0.3728 0.4542 0.0318 Uiso 1.00 1 calc . . .
H(9) H -0.2610 0.3060 0.2559 0.0368 Uiso 1.00 1 calc . . .
H(10) H -0.2467 0.1609 0.1200 0.0386 Uiso 1.00 1 calc . . .
H(11) H -0.0744 0.0841 0.1850 0.0317 Uiso 1.00 1 calc . . .
H(12) H 0.6282 0.4685 0.4515 0.0444 Uiso 1.00 1 calc . . .
H(13) H 0.5214 0.5042 0.3646 0.0444 Uiso 1.00 1 calc . . .
H(14) H 0.5649 0.4043 0.3183 0.0444 Uiso 1.00 1 calc . . .
H(15) H 0.1952 -0.1958 0.1501 0.0449 Uiso 1.00 1 calc . . .
H(16) H 0.1805 -0.1064 0.0718 0.0449 Uiso 1.00 1 calc . . .
H(17) H 0.0418 -0.2162 0.0701 0.0449 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh(1) 0.0185(1) 0.0161(1) 0.0214(1) 0.00470(9) 0.01254(9) 0.00529(8)
S(1) 0.0260(4) 0.0251(4) 0.0440(5) 0.0095(3) 0.0120(3) 0.0052(3)
S(2) 0.0273(4) 0.0488(5) 0.0215(4) 0.0140(3) 0.0072(3) 0.0015(3)
F(1) 0.084(2) 0.033(1) 0.110(2) 0.007(1) 0.060(2) -0.016(1)
F(2) 0.037(1) 0.115(2) 0.058(2) 0.029(1) 0.002(1) -0.025(1)
F(3) 0.070(2) 0.073(2) 0.048(1) 0.029(1) 0.028(1) 0.002(1)
F(4) 0.227(5) 0.251(5) 0.216(5) 0.223(5) 0.161(5) 0.169(5)
F(5) 0.076(2) 0.346(6) 0.170(3) 0.136(3) 0.097(2) 0.217(4)
F(6) 0.041(1) 0.342(6) 0.119(3) 0.077(2) 0.039(2) 0.183(3)
O(1) 0.0267(10) 0.0204(9) 0.024(1) -0.0015(8) 0.0182(9) 0.0017(8)
O(2) 0.027(1) 0.068(2) 0.066(2) 0.021(1) 0.023(1) 0.034(1)
O(3) 0.037(1) 0.039(1) 0.062(2) 0.016(1) 0.031(1) 0.013(1)
O(4) 0.080(2) 0.032(1) 0.044(1) 0.028(1) 0.009(1) 0.002(1)
O(5) 0.031(1) 0.058(2) 0.052(2) 0.013(1) 0.015(1) 0.013(1)
O(6) 0.058(2) 0.063(2) 0.024(1) 0.047(1) 0.009(1) 0.009(1)
O(7) 0.106(3) 0.056(2) 0.043(2) -0.010(2) 0.027(2) -0.013(1)
N(1) 0.020(1) 0.018(1) 0.026(1) 0.0046(9) 0.0137(9) 0.0078(9)
N(2) 0.018(1) 0.0160(10) 0.024(1) 0.0027(8) 0.0135(9) 0.0060(9)
N(3) 0.020(1) 0.021(1) 0.026(1) 0.0072(9) 0.0129(10) 0.0075(9)
N(4) 0.023(1) 0.019(1) 0.026(1) 0.0072(9) 0.0156(10) 0.0069(9)
N(5) 0.022(1) 0.021(1) 0.026(1) 0.0081(9) 0.0124(10) 0.0080(9)
C(1) 0.026(1) 0.023(1) 0.032(2) 0.009(1) 0.014(1) 0.008(1)
C(2) 0.030(2) 0.029(1) 0.041(2) 0.014(1) 0.017(1) 0.012(1)
C(3) 0.025(1) 0.036(2) 0.034(2) 0.012(1) 0.011(1) 0.016(1)
C(4) 0.023(1) 0.028(1) 0.030(2) 0.006(1) 0.011(1) 0.009(1)
C(5) 0.021(1) 0.021(1) 0.024(1) 0.005(1) 0.013(1) 0.007(1)
C(6) 0.020(1) 0.019(1) 0.025(1) 0.0030(10) 0.014(1) 0.007(1)
C(7) 0.027(1) 0.026(1) 0.024(1) 0.006(1) 0.013(1) 0.005(1)
C(8) 0.034(2) 0.022(1) 0.028(2) 0.007(1) 0.020(1) 0.002(1)
C(9) 0.026(1) 0.021(1) 0.033(2) 0.007(1) 0.017(1) 0.005(1)
C(10) 0.019(1) 0.017(1) 0.030(1) 0.0034(10) 0.015(1) 0.006(1)
C(11) 0.019(1) 0.017(1) 0.029(1) 0.0042(10) 0.013(1) 0.005(1)
C(12) 0.023(1) 0.021(1) 0.036(2) 0.007(1) 0.015(1) 0.005(1)
C(13) 0.023(1) 0.028(1) 0.044(2) 0.012(1) 0.012(1) 0.010(1)
C(14) 0.028(1) 0.035(2) 0.032(2) 0.013(1) 0.010(1) 0.008(1)
C(15) 0.027(1) 0.029(1) 0.025(1) 0.012(1) 0.012(1) 0.006(1)
C(16) 0.030(1) 0.021(1) 0.029(1) 0.011(1) 0.018(1) 0.005(1)
C(17) 0.041(2) 0.021(1) 0.052(2) 0.005(1) 0.034(2) 0.011(1)
C(18) 0.023(1) 0.028(1) 0.022(1) 0.011(1) 0.008(1) 0.007(1)
C(19) 0.039(2) 0.042(2) 0.028(2) 0.025(1) 0.011(1) -0.000(1)
C(20) 0.037(2) 0.042(2) 0.060(2) 0.013(2) 0.020(2) -0.009(2)
C(21) 0.058(3) 0.194(7) 0.088(4) 0.082(4) 0.046(3) 0.111(5)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) O(1) 1.952(2) . . yes
Rh(1) N(1) 2.041(2) . . yes
Rh(1) N(2) 1.936(2) . . yes
Rh(1) N(3) 2.049(2) . . yes
Rh(1) N(4) 2.050(2) . . yes
Rh(1) N(5) 2.043(2) . . yes
S(1) O(2) 1.438(2) . . yes
S(1) O(3) 1.447(2) . . yes
S(1) O(4) 1.434(2) . . yes
S(1) C(20) 1.828(4) . . yes
S(2) O(5) 1.437(3) . . yes
S(2) O(6) 1.429(2) . . yes
S(2) O(7) 1.421(3) . . yes
S(2) C(21) 1.817(5) . . yes
F(1) C(20) 1.321(4) . . yes
F(2) C(20) 1.328(4) . . yes
F(3) C(20) 1.339(4) . . yes
F(4) C(21) 1.332(8) . . yes
F(5) C(21) 1.298(6) . . yes
F(6) C(21) 1.337(5) . . yes
O(1) O(1) 1.455(4) . 2_556 yes
N(1) C(1) 1.336(3) . . yes
N(1) C(5) 1.373(3) . . yes
N(2) C(6) 1.345(3) . . yes
N(2) C(10) 1.345(3) . . yes
N(3) C(11) 1.370(3) . . yes
N(3) C(15) 1.335(4) . . yes
N(4) C(16) 1.135(3) . . yes
N(5) C(18) 1.135(3) . . yes
C(1) C(2) 1.383(4) . . yes
C(2) C(3) 1.382(4) . . yes
C(3) C(4) 1.393(4) . . yes
C(4) C(5) 1.382(4) . . yes
C(5) C(6) 1.474(4) . . yes
C(6) C(7) 1.392(4) . . yes
C(7) C(8) 1.391(4) . . yes
C(8) C(9) 1.384(4) . . yes
C(9) C(10) 1.393(4) . . yes
C(10) C(11) 1.478(4) . . yes
C(11) C(12) 1.385(4) . . yes
C(12) C(13) 1.383(4) . . yes
C(13) C(14) 1.387(4) . . yes
C(14) C(15) 1.393(4) . . yes
C(16) C(17) 1.458(4) . . yes
C(18) C(19) 1.463(4) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Rh(1) N(1) 88.26(8) . . . yes
O(1) Rh(1) N(2) 93.81(8) . . . yes
O(1) Rh(1) N(3) 87.98(9) . . . yes
O(1) Rh(1) N(4) 176.27(7) . . . yes
O(1) Rh(1) N(5) 86.62(8) . . . yes
N(1) Rh(1) N(2) 81.12(9) . . . yes
N(1) Rh(1) N(3) 161.27(9) . . . yes
N(1) Rh(1) N(4) 92.68(9) . . . yes
N(1) Rh(1) N(5) 97.23(9) . . . yes
N(2) Rh(1) N(3) 80.83(9) . . . yes
N(2) Rh(1) N(4) 89.91(8) . . . yes
N(2) Rh(1) N(5) 178.28(9) . . . yes
N(3) Rh(1) N(4) 92.25(9) . . . yes
N(3) Rh(1) N(5) 100.85(9) . . . yes
N(4) Rh(1) N(5) 89.68(8) . . . yes
O(2) S(1) O(3) 114.6(1) . . . yes
O(2) S(1) O(4) 115.7(2) . . . yes
O(2) S(1) C(20) 103.3(2) . . . yes
O(3) S(1) O(4) 114.8(2) . . . yes
O(3) S(1) C(20) 102.9(2) . . . yes
O(4) S(1) C(20) 102.9(2) . . . yes
O(5) S(2) O(6) 116.0(2) . . . yes
O(5) S(2) O(7) 115.6(2) . . . yes
O(5) S(2) C(21) 102.2(2) . . . yes
O(6) S(2) O(7) 113.9(2) . . . yes
O(6) S(2) C(21) 102.4(2) . . . yes
O(7) S(2) C(21) 104.2(3) . . . yes
Rh(1) O(1) O(1) 108.3(2) . . 2_556 yes
Rh(1) N(1) C(1) 127.8(2) . . . yes
Rh(1) N(1) C(5) 112.6(2) . . . yes
C(1) N(1) C(5) 119.2(2) . . . yes
Rh(1) N(2) C(6) 117.8(2) . . . yes
Rh(1) N(2) C(10) 118.4(2) . . . yes
C(6) N(2) C(10) 123.7(2) . . . yes
Rh(1) N(3) C(11) 112.6(2) . . . yes
Rh(1) N(3) C(15) 128.1(2) . . . yes
C(11) N(3) C(15) 119.0(2) . . . yes
Rh(1) N(4) C(16) 177.1(2) . . . yes
Rh(1) N(5) C(18) 174.0(2) . . . yes
N(1) C(1) C(2) 122.0(3) . . . yes
C(1) C(2) C(3) 119.2(3) . . . yes
C(2) C(3) C(4) 119.7(3) . . . yes
C(3) C(4) C(5) 118.6(3) . . . yes
N(1) C(5) C(4) 121.5(2) . . . yes
N(1) C(5) C(6) 114.7(2) . . . yes
C(4) C(5) C(6) 123.5(2) . . . yes
N(2) C(6) C(5) 113.6(2) . . . yes
N(2) C(6) C(7) 119.1(2) . . . yes
C(5) C(6) C(7) 127.2(3) . . . yes
C(6) C(7) C(8) 118.3(3) . . . yes
C(7) C(8) C(9) 121.2(3) . . . yes
C(8) C(9) C(10) 118.5(3) . . . yes
N(2) C(10) C(9) 119.0(3) . . . yes
N(2) C(10) C(11) 113.2(2) . . . yes
C(9) C(10) C(11) 127.8(2) . . . yes
N(3) C(11) C(10) 114.8(2) . . . yes
N(3) C(11) C(12) 121.3(3) . . . yes
C(10) C(11) C(12) 123.8(2) . . . yes
C(11) C(12) C(13) 119.1(3) . . . yes
C(12) C(13) C(14) 119.7(3) . . . yes
C(13) C(14) C(15) 118.6(3) . . . yes
N(3) C(15) C(14) 122.2(3) . . . yes
N(4) C(16) C(17) 179.1(3) . . . yes
N(5) C(18) C(19) 178.3(3) . . . yes
S(1) C(20) F(1) 111.8(3) . . . yes
S(1) C(20) F(2) 110.7(2) . . . yes
S(1) C(20) F(3) 110.7(2) . . . yes
F(1) C(20) F(2) 107.6(3) . . . yes
F(1) C(20) F(3) 107.7(3) . . . yes
F(2) C(20) F(3) 108.2(4) . . . yes
S(2) C(21) F(4) 110.4(4) . . . yes
S(2) C(21) F(5) 112.4(4) . . . yes
S(2) C(21) F(6) 110.1(4) . . . yes
F(4) C(21) F(5) 108.0(6) . . . yes
F(4) C(21) F(6) 107.6(5) . . . yes
F(5) C(21) F(6) 108.1(4) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh(1) O(1) O(1) Rh(1) -180.0 . . 2_556 2_556 yes
Rh(1) N(1) C(1) C(2) -170.8(2) . . . . yes
Rh(1) N(1) C(5) C(4) 172.3(2) . . . . yes
Rh(1) N(1) C(5) C(6) -1.9(3) . . . . yes
Rh(1) N(2) C(6) C(5) -4.9(3) . . . . yes
Rh(1) N(2) C(6) C(7) 179.1(2) . . . . yes
Rh(1) N(2) C(10) C(9) 178.8(2) . . . . yes
Rh(1) N(2) C(10) C(11) -0.0(3) . . . . yes
Rh(1) N(3) C(11) C(10) 3.6(3) . . . . yes
Rh(1) N(3) C(11) C(12) -175.7(2) . . . . yes
Rh(1) N(3) C(15) C(14) 175.0(2) . . . . yes
Rh(1) N(4) C(16) C(17) -40(22) . . . . yes
Rh(1) N(5) C(18) C(19) -32(11) . . . . yes
F(1) C(20) S(1) O(2) 62.9(3) . . . . yes
F(1) C(20) S(1) O(3) -56.7(3) . . . . yes
F(1) C(20) S(1) O(4) -176.3(3) . . . . yes
F(2) C(20) S(1) O(2) -177.1(3) . . . . yes
F(2) C(20) S(1) O(3) 63.3(3) . . . . yes
F(2) C(20) S(1) O(4) -56.3(3) . . . . yes
F(3) C(20) S(1) O(2) -57.1(3) . . . . yes
F(3) C(20) S(1) O(3) -176.7(2) . . . . yes
F(3) C(20) S(1) O(4) 63.7(3) . . . . yes
F(4) C(21) S(2) O(5) 54.9(4) . . . . yes
F(4) C(21) S(2) O(6) -65.5(4) . . . . yes
F(4) C(21) S(2) O(7) 175.6(3) . . . . yes
F(5) C(21) S(2) O(5) 175.6(5) . . . . yes
F(5) C(21) S(2) O(6) 55.2(6) . . . . yes
F(5) C(21) S(2) O(7) -63.7(5) . . . . yes
F(6) C(21) S(2) O(5) -63.8(5) . . . . yes
F(6) C(21) S(2) O(6) 175.8(4) . . . . yes
F(6) C(21) S(2) O(7) 56.9(5) . . . . yes
O(1) Rh(1) N(1) C(1) 77.2(2) . . . . yes
O(1) Rh(1) N(1) C(5) -94.6(2) . . . . yes
O(1) Rh(1) N(2) C(6) 90.7(2) . . . . yes
O(1) Rh(1) N(2) C(10) -85.8(2) . . . . yes
O(1) Rh(1) N(3) C(11) 91.4(2) . . . . yes
O(1) Rh(1) N(3) C(15) -82.2(2) . . . . yes
O(1) Rh(1) N(4) C(16) -113(4) . . . . yes
O(1) Rh(1) N(5) C(18) -124(2) . . . . yes
O(1) O(1) Rh(1) N(1) -71.3(2) . 2_556 2_556 2_556 yes
O(1) O(1) Rh(1) N(2) 9.7(2) . 2_556 2_556 2_556 yes
O(1) O(1) Rh(1) N(3) 90.3(2) . 2_556 2_556 2_556 yes
O(1) O(1) Rh(1) N(4) -176(1) . 2_556 2_556 2_556 yes
O(1) O(1) Rh(1) N(5) -168.7(2) . 2_556 2_556 2_556 yes
N(1) Rh(1) N(2) C(6) 3.1(2) . . . . yes
N(1) Rh(1) N(2) C(10) -173.5(2) . . . . yes
N(1) Rh(1) N(3) C(11) 12.8(4) . . . . yes
N(1) Rh(1) N(3) C(15) -160.8(2) . . . . yes
N(1) Rh(1) N(4) C(16) -8(4) . . . . yes
N(1) Rh(1) N(5) C(18) -36(2) . . . . yes
N(1) C(1) C(2) C(3) -0.0(4) . . . . yes
N(1) C(5) C(4) C(3) -0.5(4) . . . . yes
N(1) C(5) C(6) N(2) 4.3(3) . . . . yes
N(1) C(5) C(6) C(7) 180.0(2) . . . . yes
N(2) Rh(1) N(1) C(1) 171.3(2) . . . . yes
N(2) Rh(1) N(1) C(5) -0.5(2) . . . . yes
N(2) Rh(1) N(3) C(11) -2.8(2) . . . . yes
N(2) Rh(1) N(3) C(15) -176.4(2) . . . . yes
N(2) Rh(1) N(4) C(16) 72(4) . . . . yes
N(2) Rh(1) N(5) C(18) -19(4) . . . . yes
N(2) C(6) C(5) C(4) -169.7(2) . . . . yes
N(2) C(6) C(7) C(8) 3.1(4) . . . . yes
N(2) C(10) C(9) C(8) 0.9(4) . . . . yes
N(2) C(10) C(11) N(3) -2.4(3) . . . . yes
N(2) C(10) C(11) C(12) 176.8(2) . . . . yes
N(3) Rh(1) N(1) C(1) 155.7(2) . . . . yes
N(3) Rh(1) N(1) C(5) -16.1(4) . . . . yes
N(3) Rh(1) N(2) C(6) 178.0(2) . . . . yes
N(3) Rh(1) N(2) C(10) 1.5(2) . . . . yes
N(3) Rh(1) N(4) C(16) 153(4) . . . . yes
N(3) Rh(1) N(5) C(18) 148(2) . . . . yes
N(3) C(11) C(10) C(9) 178.9(2) . . . . yes
N(3) C(11) C(12) C(13) 0.3(4) . . . . yes
N(3) C(15) C(14) C(13) -0.9(4) . . . . yes
N(4) Rh(1) N(1) C(1) -99.2(2) . . . . yes
N(4) Rh(1) N(1) C(5) 89.0(2) . . . . yes
N(4) Rh(1) N(2) C(6) -89.7(2) . . . . yes
N(4) Rh(1) N(2) C(10) 93.8(2) . . . . yes
N(4) Rh(1) N(3) C(11) -92.3(2) . . . . yes
N(4) Rh(1) N(3) C(15) 94.0(2) . . . . yes
N(4) Rh(1) N(5) C(18) 55(2) . . . . yes
N(5) Rh(1) N(1) C(1) -9.2(2) . . . . yes
N(5) Rh(1) N(1) C(5) 179.0(2) . . . . yes
N(5) Rh(1) N(2) C(6) -13(2) . . . . yes
N(5) Rh(1) N(2) C(10) 169(2) . . . . yes
N(5) Rh(1) N(3) C(11) 177.6(2) . . . . yes
N(5) Rh(1) N(3) C(15) 3.9(2) . . . . yes
N(5) Rh(1) N(4) C(16) -106(4) . . . . yes
C(1) N(1) C(5) C(4) -0.3(4) . . . . yes
C(1) N(1) C(5) C(6) -174.5(2) . . . . yes
C(1) C(2) C(3) C(4) -0.8(4) . . . . yes
C(2) C(1) N(1) C(5) 0.5(4) . . . . yes
C(2) C(3) C(4) C(5) 1.0(4) . . . . yes
C(3) C(4) C(5) C(6) 173.2(3) . . . . yes
C(4) C(5) C(6) C(7) 5.9(4) . . . . yes
C(5) C(6) N(2) C(10) 171.5(2) . . . . yes
C(5) C(6) C(7) C(8) -172.3(3) . . . . yes
C(6) N(2) C(10) C(9) 2.5(4) . . . . yes
C(6) N(2) C(10) C(11) -176.3(2) . . . . yes
C(6) C(7) C(8) C(9) 0.1(4) . . . . yes
C(7) C(6) N(2) C(10) -4.6(4) . . . . yes
C(7) C(8) C(9) C(10) -2.2(4) . . . . yes
C(8) C(9) C(10) C(11) 179.5(3) . . . . yes
C(9) C(10) C(11) C(12) -1.9(4) . . . . yes
C(10) C(11) N(3) C(15) 177.8(2) . . . . yes
C(10) C(11) C(12) C(13) -178.9(2) . . . . yes
C(11) N(3) C(15) C(14) 1.7(4) . . . . yes
C(11) C(12) C(13) C(14) 0.6(4) . . . . yes
C(12) C(11) N(3) C(15) -1.4(4) . . . . yes
C(12) C(13) C(14) C(15) -0.3(4) . . . . yes
C(12) C(13) C(14) C(15) -0.3(4) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) F(4) 2.799(4) . 2_545 ?
F(1) F(5) 3.401(5) . 2_545 ?
F(1) C(14) 3.402(4) . 1_545 ?
F(1) C(15) 3.416(4) . 1_545 ?
F(2) F(3) 3.104(3) . 2_545 ?
F(3) F(4) 3.470(4) . 2_545 ?
F(4) C(17) 3.250(7) . 2_555 ?
F(4) C(16) 3.342(5) . 2_555 ?
F(5) C(18) 3.264(4) . 2_555 ?
F(5) N(5) 3.358(4) . 2_555 ?
O(2) C(16) 3.099(4) . 2_656 ?
O(2) C(5) 3.141(3) . 2_656 ?
O(2) C(17) 3.237(4) . 1_545 ?
O(2) N(4) 3.297(3) . 2_656 ?
O(2) C(6) 3.365(3) . 2_656 ?
O(2) C(17) 3.411(4) . 2_656 ?
O(2) C(4) 3.532(4) . 2_656 ?
O(2) N(1) 3.534(3) . 2_656 ?
O(3) C(12) 3.159(3) . 1_545 ?
O(3) C(11) 3.310(3) . 1_545 ?
O(3) C(17) 3.349(4) . 2_656 ?
O(6) C(16) 3.041(3) . 2_555 ?
O(6) C(17) 3.160(4) . 2_555 ?
O(6) C(3) 3.207(4) . 1_454 ?
O(6) C(2) 3.249(4) . 1_454 ?
O(6) C(13) 3.361(4) . 2_455 ?
O(6) N(4) 3.421(3) . 2_555 ?
O(7) C(19) 3.458(5) . 2_555 ?
C(8) C(17) 3.512(4) . 2_666 ?
C(9) C(17) 3.533(4) . 2_666 ?
C(10) C(17) 3.592(4) . 2_666 ?
C(16) C(17) 3.491(4) . 2_666 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------