# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111012b
_database_code_depnum_ccdc_archive 'CCDC 1409053'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_weight         1876.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.214(3)
_cell_length_b                   14.064(3)
_cell_length_c                   14.282(4)
_cell_angle_alpha                75.127(11)
_cell_angle_beta                 87.917(12)
_cell_angle_gamma                79.520(13)
_cell_volume                     1949.7(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      30.83
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.009
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15554
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8196
_reflns_number_gt                3999
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3529
_refine_ls_wR_factor_gt          0.2782
_refine_ls_number_restraints     134
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         8196
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1819P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_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_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_2
_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_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_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 . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Rh-TCNQ_anthracene_TCE
_database_code_depnum_ccdc_archive 'CCDC 1409054'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Rh4'
_chemical_formula_weight         1876.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1283(14)
_cell_length_b                   13.8996(13)
_cell_length_c                   14.2922(18)
_cell_angle_alpha                74.962(8)
_cell_angle_beta                 87.263(9)
_cell_angle_gamma                79.420(8)
_cell_volume                     1910.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.009
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            20757
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8510
_reflns_number_gt                6138
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1741
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8510
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1061P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Rh Rh -1.1178 0.9187
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.51326(4) 0.04707(3) 0.55783(3) 0.02546(15) Uani 1 2 d . . .
Rh2 Rh 0.50948(4) 0.44496(3) 0.94637(3) 0.02482(15) Uani 1 2 d . . .
F1 F 0.0994(5) 0.2481(4) 0.4566(5) 0.111(2) Uani 1 2 d . . .
F2 F 0.0789(5) 0.1739(5) 0.3544(4) 0.0928(17) Uani 1 2 d . . .
F3 F 0.0347(5) 0.1107(5) 0.4982(5) 0.128(3) Uani 1 2 d . . .
F4 F 0.1861(4) -0.1448(4) 0.7068(3) 0.0781(14) Uani 1 2 d . . .
F5 F 0.3579(4) -0.2100(3) 0.7928(3) 0.0600(11) Uani 1 2 d . . .
F6 F 0.3074(7) -0.2772(4) 0.6875(4) 0.109(2) Uani 1 2 d . . .
F7 F 0.0302(4) 0.6026(4) 0.9739(4) 0.0798(14) Uani 1 2 d . . .
F8 F 0.0958(4) 0.7217(3) 0.8753(4) 0.0864(17) Uani 1 2 d . . .
F9 F 0.0825(5) 0.5930(6) 0.8313(5) 0.139(3) Uani 1 2 d . . .
F10 F 0.6373(4) 0.7120(3) 0.7058(2) 0.0470(9) Uani 1 2 d . . .
F11 F 0.6542(4) 0.7946(3) 0.8093(3) 0.0492(9) Uani 1 2 d . . .
F12 F 0.8054(4) 0.6683(3) 0.7996(3) 0.0687(12) Uani 1 2 d . . .
O1 O 0.3246(4) 0.1268(3) 0.5212(3) 0.0326(8) Uani 1 2 d . . .
O2 O 0.3015(4) 0.0405(3) 0.4118(3) 0.0352(8) Uani 1 2 d . . .
O3 O 0.4275(4) -0.0566(3) 0.6578(2) 0.0294(8) Uani 1 2 d . . .
O4 O 0.4027(4) -0.1449(3) 0.5497(3) 0.0296(8) Uani 1 2 d . . .
O5 O 0.3208(4) 0.5115(3) 0.8992(3) 0.0326(8) Uani 1 2 d . . .
O6 O 0.3030(4) 0.6162(3) 0.9987(3) 0.0326(8) Uani 1 2 d . . .
O7 O 0.5894(4) 0.5516(3) 0.8456(3) 0.0293(8) Uani 1 2 d . . .
O8 O 0.5723(4) 0.6548(2) 0.9471(3) 0.0261(7) Uani 1 2 d . . .
N1 N 0.5325(5) 0.1263(3) 0.6689(3) 0.0311(9) Uani 1 2 d . . .
N2 N 0.5210(5) 0.3366(3) 0.8573(3) 0.0356(10) Uani 1 2 d . . .
C1 C 0.2639(6) 0.1027(4) 0.4604(4) 0.0338(11) Uani 1 2 d . . .
C2 C 0.1174(6) 0.1601(5) 0.4426(5) 0.0444(14) Uani 1 2 d . . .
C3 C 0.3894(5) -0.1256(4) 0.6310(4) 0.0309(11) Uani 1 2 d . . .
C4 C 0.3098(7) -0.1939(4) 0.7062(4) 0.0424(14) Uani 1 2 d . . .
C5 C 0.2619(5) 0.5803(4) 0.9349(4) 0.0347(11) Uani 1 2 d . . .
C6 C 0.1157(6) 0.6245(5) 0.9020(5) 0.0473(15) Uani 1 2 d . . .
C7 C 0.6032(5) 0.6307(4) 0.8698(4) 0.0275(10) Uani 1 2 d . . .
C8 C 0.6753(6) 0.7032(4) 0.7953(4) 0.0334(11) Uani 1 2 d . . .
C9 C 0.5273(5) 0.1426(3) 0.7418(4) 0.0265(10) Uani 1 2 d . . .
C10 C 0.5184(5) 0.1587(3) 0.8372(3) 0.0268(10) Uani 1 2 d . . .
C11 C 0.5218(5) 0.2590(4) 0.8463(4) 0.0298(10) Uani 1 2 d . . .
C12 C 0.5083(5) 0.0794(4) 0.9176(3) 0.0270(10) Uani 1 2 d . . .
C13 C 0.4983(5) 0.0955(4) 1.0144(4) 0.0282(10) Uani 1 2 d . . .
C14 C 0.4915(5) 0.0191(3) 1.0919(4) 0.0274(10) Uani 1 2 d . . .
C15 C 0.1929(7) 0.2707(8) 0.7792(7) 0.081(3) Uani 1 2 d . . .
C16 C 0.1781(7) 0.2545(7) 0.8784(8) 0.077(2) Uani 1 2 d . . .
C17 C 0.1693(6) 0.1544(6) 0.9346(5) 0.0552(17) Uani 1 2 d . . .
C18 C 0.1536(6) 0.1310(6) 1.0352(6) 0.064(2) Uani 1 2 d . . .
C19 C 0.1541(6) 0.0304(6) 1.0879(6) 0.0582(18) Uani 1 2 d . . .
C20 C 0.1429(9) 0.0083(11) 1.1899(7) 0.097(3) Uani 1 2 d . . .
C21 C 0.1424(11) -0.0854(11) 1.2407(10) 0.104(3) Uani 1 2 d . . .
C22 C 0.1503(8) -0.1589(10) 1.1916(11) 0.117(4) Uani 1 2 d . . .
C23 C 0.1616(7) -0.1465(6) 1.0884(8) 0.074(2) Uani 1 2 d . . .
C24 C 0.1636(6) -0.0481(7) 1.0362(6) 0.068(2) Uani 1 2 d . . .
C25 C 0.1717(6) -0.0227(6) 0.9375(6) 0.0588(19) Uani 1 2 d . . .
C26 C 0.1774(6) 0.0733(6) 0.8849(5) 0.0522(16) Uani 1 2 d . . .
C27 C 0.1939(7) 0.1029(8) 0.7831(7) 0.075(3) Uani 1 2 d . . .
C28 C 0.1988(8) 0.1963(9) 0.7330(8) 0.083(3) Uani 1 2 d . . .
H13 H 0.49662 0.16148 1.02233 0.0339 Uiso 1 2 calc R . .
H14 H 0.48638 0.03112 1.15459 0.0329 Uiso 1 2 calc R . .
H15 H 0.19922 0.33694 0.74168 0.0969 Uiso 1 2 calc R . .
H16 H 0.17384 0.30839 0.90849 0.0924 Uiso 1 2 calc R . .
H18 H 0.14257 0.18327 1.06809 0.0766 Uiso 1 2 calc R . .
H20 H 0.13568 0.06106 1.22188 0.1170 Uiso 1 2 calc R . .
H21 H 0.13685 -0.10165 1.30941 0.1251 Uiso 1 2 calc R . .
H22 H 0.14807 -0.2256 1.22994 0.1402 Uiso 1 2 calc R . .
H23 H 0.16717 -0.2011 1.05904 0.0889 Uiso 1 2 calc R . .
H25 H 0.17351 -0.07396 0.90426 0.0706 Uiso 1 2 calc R . .
H27 H 0.20202 0.05214 0.74869 0.0899 Uiso 1 2 calc R . .
H28 H 0.20637 0.21146 0.66438 0.0998 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 Rh1 2.4105(7) yes . 2_656
Rh1 O1 2.042(3) yes . .
Rh1 O2 2.038(3) yes . 2_656
Rh1 O3 2.036(3) yes . .
Rh1 O4 2.038(3) yes . 2_656
Rh1 N1 2.187(5) yes . .
Rh2 Rh2 2.4102(7) yes . 2_667
Rh2 O5 2.028(3) yes . .
Rh2 O6 2.038(3) yes . 2_667
Rh2 O7 2.037(3) yes . .
Rh2 O8 2.033(3) yes . 2_667
Rh2 N2 2.195(5) yes . .
F1 C2 1.269(9) yes . .
F2 C2 1.294(8) yes . .
F3 C2 1.291(8) yes . .
F4 C4 1.314(7) yes . .
F5 C4 1.301(7) yes . .
F6 C4 1.258(9) yes . .
F7 C6 1.321(8) yes . .
F8 C6 1.285(8) yes . .
F9 C6 1.281(11) yes . .
F10 C8 1.321(7) yes . .
F11 C8 1.315(6) yes . .
F12 C8 1.317(7) yes . .
O1 C1 1.235(7) yes . .
O2 C1 1.241(7) yes . .
O3 C3 1.247(7) yes . .
O4 C3 1.254(7) yes . .
O5 C5 1.243(7) yes . .
O6 C5 1.265(8) yes . .
O7 C7 1.268(7) yes . .
O8 C7 1.246(6) yes . .
N1 C9 1.120(7) yes . .
N2 C11 1.129(7) yes . .
C1 C2 1.549(8) yes . .
C3 C4 1.542(8) yes . .
C5 C6 1.541(8) yes . .
C7 C8 1.524(7) yes . .
C9 C10 1.434(7) yes . .
C10 C11 1.440(8) yes . .
C10 C12 1.385(6) yes . .
C12 C13 1.453(7) yes . .
C12 C14 1.410(7) yes . 2_657
C13 C14 1.330(6) yes . .
C15 C16 1.382(14) yes . .
C15 C28 1.355(18) yes . .
C16 C17 1.430(11) yes . .
C17 C18 1.398(11) yes . .
C17 C26 1.468(12) yes . .
C18 C19 1.405(11) yes . .
C19 C20 1.413(13) yes . .
C19 C24 1.456(14) yes . .
C20 C21 1.318(19) yes . .
C21 C22 1.37(2) yes . .
C22 C23 1.441(19) yes . .
C23 C24 1.382(11) yes . .
C24 C25 1.364(12) yes . .
C25 C26 1.362(10) yes . .
C26 C27 1.417(11) yes . .
C27 C28 1.318(15) yes . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .

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_2
_geom_angle_site_symmetry_3
Rh1 Rh1 O1 87.78(12) yes 2_656 . .
Rh1 Rh1 O2 87.66(13) yes 2_656 . 2_656
Rh1 Rh1 O3 87.42(11) yes 2_656 . .
Rh1 Rh1 O4 88.23(12) yes 2_656 . 2_656
Rh1 Rh1 N1 176.83(11) yes 2_656 . .
O1 Rh1 O2 175.35(18) yes . . 2_656
O1 Rh1 O3 88.04(14) yes . . .
O1 Rh1 O4 91.74(14) yes . . 2_656
O1 Rh1 N1 92.20(16) yes . . .
O2 Rh1 O3 90.86(14) yes 2_656 . .
O2 Rh1 O4 89.01(14) yes 2_656 . 2_656
O2 Rh1 N1 92.31(17) yes 2_656 . .
O3 Rh1 O4 175.65(16) yes . . 2_656
O3 Rh1 N1 89.41(16) yes . . .
O4 Rh1 N1 94.93(16) yes 2_656 . .
Rh2 Rh2 O5 88.29(12) yes 2_667 . .
Rh2 Rh2 O6 87.58(12) yes 2_667 . 2_667
Rh2 Rh2 O7 88.03(12) yes 2_667 . .
Rh2 Rh2 O8 88.06(11) yes 2_667 . 2_667
Rh2 Rh2 N2 175.81(11) yes 2_667 . .
O5 Rh2 O6 175.83(17) yes . . 2_667
O5 Rh2 O7 91.19(14) yes . . .
O5 Rh2 O8 88.41(14) yes . . 2_667
O5 Rh2 N2 91.80(17) yes . . .
O6 Rh2 O7 89.25(14) yes 2_667 . .
O6 Rh2 O8 90.88(14) yes 2_667 . 2_667
O6 Rh2 N2 92.28(17) yes 2_667 . .
O7 Rh2 O8 176.09(16) yes . . 2_667
O7 Rh2 N2 96.15(16) yes . . .
O8 Rh2 N2 87.75(16) yes 2_667 . .
Rh1 O1 C1 116.9(3) yes . . .
Rh1 O2 C1 117.0(4) yes 2_656 . .
Rh1 O3 C3 118.2(3) yes . . .
Rh1 O4 C3 117.1(4) yes 2_656 . .
Rh2 O5 C5 117.7(4) yes . . .
Rh2 O6 C5 117.5(3) yes 2_667 . .
Rh2 O7 C7 117.0(3) yes . . .
Rh2 O8 C7 117.6(3) yes 2_667 . .
Rh1 N1 C9 159.1(4) yes . . .
Rh2 N2 C11 153.5(4) yes . . .
O1 C1 O2 130.4(5) yes . . .
O1 C1 C2 114.0(5) yes . . .
O2 C1 C2 115.6(5) yes . . .
F1 C2 F2 104.9(6) yes . . .
F1 C2 F3 107.5(6) yes . . .
F1 C2 C1 113.5(6) yes . . .
F2 C2 F3 107.0(6) yes . . .
F2 C2 C1 112.4(5) yes . . .
F3 C2 C1 111.2(5) yes . . .
O3 C3 O4 128.8(5) yes . . .
O3 C3 C4 115.9(5) yes . . .
O4 C3 C4 115.2(5) yes . . .
F4 C4 F5 106.8(5) yes . . .
F4 C4 F6 108.8(6) yes . . .
F4 C4 C3 107.6(4) yes . . .
F5 C4 F6 109.6(5) yes . . .
F5 C4 C3 110.7(5) yes . . .
F6 C4 C3 113.1(5) yes . . .
O5 C5 O6 129.0(5) yes . . .
O5 C5 C6 116.1(6) yes . . .
O6 C5 C6 114.7(5) yes . . .
F7 C6 F8 104.9(6) yes . . .
F7 C6 F9 108.5(6) yes . . .
F7 C6 C5 111.5(5) yes . . .
F8 C6 F9 107.7(6) yes . . .
F8 C6 C5 111.4(6) yes . . .
F9 C6 C5 112.6(6) yes . . .
O7 C7 O8 129.3(4) yes . . .
O7 C7 C8 114.7(4) yes . . .
O8 C7 C8 115.9(5) yes . . .
F10 C8 F11 107.4(4) yes . . .
F10 C8 F12 106.7(5) yes . . .
F10 C8 C7 112.1(5) yes . . .
F11 C8 F12 108.6(5) yes . . .
F11 C8 C7 112.3(5) yes . . .
F12 C8 C7 109.5(4) yes . . .
N1 C9 C10 177.0(5) yes . . .
C9 C10 C11 117.9(4) yes . . .
C9 C10 C12 120.6(5) yes . . .
C11 C10 C12 121.6(5) yes . . .
N2 C11 C10 176.8(5) yes . . .
C10 C12 C13 120.7(5) yes . . .
C10 C12 C14 121.1(5) yes . . 2_657
C13 C12 C14 118.2(4) yes . . 2_657
C12 C13 C14 120.9(5) yes . . .
C12 C14 C13 120.9(5) yes 2_657 . .
C16 C15 C28 123.0(9) yes . . .
C15 C16 C17 118.3(10) yes . . .
C16 C17 C18 122.3(9) yes . . .
C16 C17 C26 118.9(7) yes . . .
C18 C17 C26 118.8(7) yes . . .
C17 C18 C19 120.2(8) yes . . .
C18 C19 C20 119.0(10) yes . . .
C18 C19 C24 119.3(7) yes . . .
C20 C19 C24 121.6(9) yes . . .
C19 C20 C21 120.0(13) yes . . .
C20 C21 C22 118.1(13) yes . . .
C21 C22 C23 127.4(11) yes . . .
C22 C23 C24 113.9(10) yes . . .
C19 C24 C23 118.9(8) yes . . .
C19 C24 C25 119.5(7) yes . . .
C23 C24 C25 121.5(10) yes . . .
C24 C25 C26 122.3(9) yes . . .
C17 C26 C25 119.7(7) yes . . .
C17 C26 C27 115.4(7) yes . . .
C25 C26 C27 124.9(9) yes . . .
C26 C27 C28 124.3(11) yes . . .
C15 C28 C27 120.0(10) yes . . .
C12 C13 H13 119.555 no . . .
C14 C13 H13 119.545 no . . .
C12 C14 H14 119.548 no 2_657 . .
C13 C14 H14 119.553 no . . .
C16 C15 H15 118.498 no . . .
C28 C15 H15 118.501 no . . .
C15 C16 H16 120.856 no . . .
C17 C16 H16 120.858 no . . .
C17 C18 H18 119.913 no . . .
C19 C18 H18 119.907 no . . .
C19 C20 H20 119.984 no . . .
C21 C20 H20 119.992 no . . .
C20 C21 H21 120.939 no . . .
C22 C21 H21 120.957 no . . .
C21 C22 H22 116.308 no . . .
C23 C22 H22 116.310 no . . .
C22 C23 H23 123.053 no . . .
C24 C23 H23 123.052 no . . .
C24 C25 H25 118.835 no . . .
C26 C25 H25 118.834 no . . .
C26 C27 H27 117.835 no . . .
C28 C27 H27 117.838 no . . .
C15 C28 H28 119.991 no . . .
C27 C28 H28 119.986 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O1 2.623(6) no . .
F1 O2 3.405(7) no . .
F2 O1 3.387(6) no . .
F2 O2 2.655(6) no . .
F3 O1 3.026(7) no . .
F3 O2 3.020(7) no . .
F4 O3 2.909(6) no . .
F4 O4 3.064(6) no . .
F5 O3 2.656(5) no . .
F5 O4 3.386(5) no . .
F6 O3 3.421(7) no . .
F6 O4 2.604(6) no . .
F7 O5 3.230(5) no . .
F7 O6 2.848(6) no . .
F8 O5 3.310(5) no . .
F8 O6 2.746(5) no . .
F9 O5 2.588(6) no . .
F9 O6 3.462(8) no . .
F10 O7 2.681(5) no . .
F10 O8 3.393(5) no . .
F11 O7 3.462(5) no . .
F11 O8 2.607(5) no . .
F11 C13 3.439(7) no . 2_667
F11 C14 3.341(6) no . 2_667
F12 O7 2.909(6) no . .
F12 O8 3.088(5) no . .
O1 C3 3.405(6) no . .
O1 C3 3.539(6) no . 2_656
O2 C3 3.419(6) no . .
O2 C3 3.518(7) no . 2_656
O3 C1 3.385(6) no . .
O3 C1 3.515(6) no . 2_656
O4 C1 3.400(6) no . .
O4 C1 3.522(7) no . 2_656
O5 C7 3.517(7) no . .
O5 C7 3.420(6) no . 2_667
O6 C7 3.490(6) no . .
O6 C7 3.441(5) no . 2_667
O7 C5 3.488(6) no . .
O7 C5 3.453(6) no . 2_667
O8 C5 3.510(7) no . .
O8 C5 3.426(5) no . 2_667
O8 C11 3.494(7) no . 2_667
O8 C13 3.592(6) no . 2_667
N1 C11 3.489(8) no . .
N1 C12 3.449(6) no . .
N1 C14 3.514(6) no . 2_657
N2 C9 3.498(7) no . .
N2 C12 3.479(6) no . .
N2 C13 3.557(6) no . .
C1 C3 3.525(6) no . .
C5 C7 3.592(6) no . 2_667
C9 C14 2.843(6) no . 2_657
C11 C13 2.881(6) no . .
C12 C12 2.801(6) no . 2_657
C13 C13 2.784(8) no . 2_657
C14 C14 2.804(8) no . 2_657
C15 C26 2.795(12) no . .
C16 C27 2.768(16) no . .
C17 C24 2.822(11) no . .
C17 C28 2.800(13) no . .
C18 C25 2.817(13) no . .
C19 C22 2.671(15) no . .
C19 C26 2.814(11) no . .
C20 C23 2.866(19) no . .
C21 C24 2.838(16) no . .
F1 F10 3.477(7) no . 2_666
F2 F4 2.989(7) no . 2_556
F2 F10 3.500(7) no . 2_666
F2 F11 3.504(6) no . 2_666
F2 F12 3.037(7) no . 2_666
F2 C8 3.585(7) no . 2_666
F3 F3 3.267(10) no . 2_556
F4 F2 2.989(7) no . 2_556
F4 F8 2.859(6) no . 1_545
F5 F8 3.063(6) no . 1_545
F5 F10 3.157(5) no . 1_545
F5 F11 3.035(6) no . 1_545
F5 O6 3.384(5) no . 1_545
F5 O8 3.150(5) no . 1_545
F5 C5 3.368(7) no . 1_545
F5 C7 3.044(6) no . 1_545
F5 C8 3.218(7) no . 1_545
F6 F8 3.352(8) no . 1_545
F6 F9 3.436(9) no . 1_545
F6 F10 3.337(8) no . 1_545
F7 F7 2.926(8) no . 2_567
F7 F12 3.290(6) no . 1_455
F8 F4 2.859(6) no . 1_565
F8 F5 3.063(6) no . 1_565
F8 F6 3.352(8) no . 1_565
F8 F12 3.449(7) no . 1_455
F8 C4 3.298(8) no . 1_565
F8 C18 3.370(9) no . 2_567
F9 F6 3.436(9) no . 1_565
F9 F12 2.824(6) no . 1_455
F10 F1 3.477(7) no . 2_666
F10 F2 3.500(7) no . 2_666
F10 F5 3.157(5) no . 1_565
F10 F6 3.337(8) no . 1_565
F10 O1 3.482(5) no . 2_666
F10 O2 3.568(5) no . 2_666
F10 O3 3.438(5) no . 1_565
F10 O4 3.324(5) no . 1_565
F10 C1 3.290(6) no . 2_666
F10 C3 3.077(6) no . 1_565
F10 C4 3.335(7) no . 1_565
F11 F2 3.504(6) no . 2_666
F11 F5 3.035(6) no . 1_565
F11 O2 3.453(5) no . 2_666
F11 O3 3.263(5) no . 1_565
F11 C18 3.484(10) no . 2_667
F12 F2 3.037(7) no . 2_666
F12 F7 3.290(6) no . 1_655
F12 F8 3.449(7) no . 1_655
F12 F9 2.824(6) no . 1_655
F12 C6 3.415(8) no . 1_655
O1 F10 3.482(5) no . 2_666
O1 C28 3.523(12) no . .
O2 F10 3.568(5) no . 2_666
O2 F11 3.453(5) no . 2_666
O3 F10 3.438(5) no . 1_545
O3 F11 3.263(5) no . 1_545
O4 F10 3.324(5) no . 1_545
O6 F5 3.384(5) no . 1_565
O8 F5 3.150(5) no . 1_565
N1 C21 3.488(12) no . 2_657
N1 C28 3.489(9) no . .
C1 F10 3.290(6) no . 2_666
C3 F10 3.077(6) no . 1_545
C4 F8 3.298(8) no . 1_545
C4 F10 3.335(7) no . 1_545
C5 F5 3.368(7) no . 1_565
C6 F12 3.415(8) no . 1_455
C7 F5 3.044(6) no . 1_565
C8 F2 3.585(7) no . 2_666
C8 F5 3.218(7) no . 1_565
C9 C21 3.299(12) no . 2_657
C9 C22 3.507(12) no . 2_657
C9 C27 3.519(9) no . .
C9 C28 3.275(9) no . .
C10 C15 3.419(8) no . .
C10 C16 3.540(9) no . .
C10 C22 3.361(10) no . 2_657
C10 C23 3.420(9) no . 2_657
C10 C28 3.523(10) no . .
C11 C15 3.474(10) no . .
C11 C16 3.499(9) no . .
C11 C22 3.432(10) no . 2_657
C11 C23 3.360(8) no . 2_657
C12 C17 3.416(7) no . .
C12 C19 3.486(7) no . 2_657
C12 C24 3.347(8) no . 2_657
C12 C26 3.424(8) no . .
C13 C17 3.457(8) no . .
C13 C18 3.445(8) no . .
C13 C24 3.445(8) no . 2_657
C13 C25 3.359(7) no . 2_657
C14 C18 3.527(7) no . .
C14 C19 3.395(8) no . .
C14 C25 3.425(8) no . 2_657
C14 C26 3.363(7) no . 2_657
C15 C10 3.419(8) no . .
C15 C11 3.474(10) no . .
C16 C10 3.540(9) no . .
C16 C11 3.499(9) no . .
C17 C12 3.416(7) no . .
C17 C13 3.457(8) no . .
C17 C23 3.408(10) no . 2_557
C18 F8 3.370(9) no . 2_567
C18 F11 3.484(10) no . 2_667
C18 C13 3.445(8) no . .
C18 C14 3.527(7) no . .
C19 C12 3.486(7) no . 2_657
C19 C14 3.395(8) no . .
C19 C25 3.361(9) no . 2_557
C21 N1 3.488(12) no . 2_657
C21 C9 3.299(12) no . 2_657
C21 C27 3.498(14) no . 2_557
C22 C9 3.507(12) no . 2_657
C22 C10 3.361(10) no . 2_657
C22 C11 3.432(10) no . 2_657
C22 C26 3.443(11) no . 2_557
C22 C27 3.453(11) no . 2_557
C23 C10 3.420(9) no . 2_657
C23 C11 3.360(8) no . 2_657
C23 C17 3.408(10) no . 2_557
C23 C26 3.430(9) no . 2_557
C24 C12 3.347(8) no . 2_657
C24 C13 3.445(8) no . 2_657
C24 C24 3.437(9) no . 2_557
C24 C25 3.389(8) no . 2_557
C25 C13 3.359(7) no . 2_657
C25 C14 3.425(8) no . 2_657
C25 C19 3.361(9) no . 2_557
C25 C24 3.389(8) no . 2_557
C26 C12 3.424(8) no . .
C26 C14 3.363(7) no . 2_657
C26 C22 3.443(11) no . 2_557
C26 C23 3.430(9) no . 2_557
C27 C9 3.519(9) no . .
C27 C21 3.498(14) no . 2_557
C27 C22 3.453(11) no . 2_557
C28 O1 3.523(12) no . .
C28 N1 3.489(9) no . .
C28 C9 3.275(9) no . .
C28 C10 3.523(10) no . .
F5 H13 3.3567 no . 2_657
F5 H14 3.4289 no . 2_657
F11 H13 2.9264 no . 2_667
F11 H14 2.7334 no . 2_667
O3 H14 2.9847 no . 2_657
O8 H13 2.6634 no . 2_667
N1 H14 2.9040 no . 2_657
N2 H13 2.9556 no . .
C7 H13 3.5826 no . 2_667
C9 H14 2.5086 no . 2_657
C10 H13 2.6545 no . .
C10 H14 2.6191 no . 2_657
C11 H13 2.5549 no . .
C12 H13 3.2424 no . 2_657
C12 H14 3.2825 no . .
C13 H14 3.3198 no . 2_657
C14 H13 3.3138 no . 2_657
C15 H27 3.1627 no . .
C16 H18 2.6653 no . .
C16 H28 3.2554 no . .
C17 H15 3.2712 no . .
C17 H25 3.3062 no . .
C17 H27 3.3005 no . .
C18 H16 2.6897 no . .
C18 H20 2.6013 no . .
C19 H21 3.2358 no . .
C19 H23 3.3275 no . .
C19 H25 3.2950 no . .
C20 H18 2.5974 no . .
C20 H22 3.1426 no . .
C21 H23 3.3681 no . .
C22 H20 3.1739 no . .
C23 H21 3.3637 no . .
C23 H25 2.5688 no . .
C24 H18 3.3305 no . .
C24 H20 3.3594 no . .
C24 H22 3.2155 no . .
C25 H23 2.6393 no . .
C25 H27 2.6532 no . .
C26 H16 3.3636 no . .
C26 H18 3.3316 no . .
C26 H28 3.2690 no . .
C27 H15 3.1614 no . .
C27 H25 2.6514 no . .
C28 H16 3.2570 no . .
H13 H14 2.2672 no . .
H15 H16 2.3228 no . .
H15 H28 2.2833 no . .
H16 H18 2.5304 no . .
H18 H20 2.4110 no . .
H20 H21 2.2811 no . .
H21 H22 2.2809 no . .
H22 H23 2.3805 no . .
H23 H25 2.4536 no . .
H25 H27 2.4903 no . .
H27 H28 2.2370 no . .
F1 H28 3.0942 no . .
F2 H20 2.7357 no . 1_554
F3 H21 3.1686 no . 2_557
F4 H20 3.4521 no . 2_557
F4 H25 3.2106 no . .
F4 H27 2.9827 no . .
F5 H25 3.0953 no . .
F5 H27 3.5992 no . .
F7 H16 2.9047 no . 2_567
F7 H18 3.0890 no . 2_567
F8 H18 2.7248 no . 2_567
F8 H20 3.4753 no . 2_567
F8 H23 3.2401 no . 1_565
F8 H25 3.2124 no . 1_565
F11 H18 2.8737 no . 2_667
F11 H20 3.1249 no . 2_667
F12 H18 3.2601 no . 2_667
O1 H27 3.3947 no . .
O1 H28 2.7388 no . .
O2 H20 3.1824 no . 1_554
O2 H21 3.4306 no . 1_554
O3 H27 2.9418 no . .
O5 H16 3.3963 no . .
O6 H23 2.9705 no . 1_565
O8 H16 3.5595 no . 2_667
N1 H21 3.3240 no . 2_657
N1 H28 3.2962 no . .
N2 H23 3.4582 no . 2_657
C1 H28 3.5953 no . .
C3 H27 3.5585 no . .
C4 H27 3.5919 no . .
C6 H18 3.4762 no . 2_567
C8 H18 3.5667 no . 2_667
C9 H21 3.4198 no . 2_657
C9 H28 3.3703 no . .
C11 H15 3.5224 no . .
C11 H16 3.5789 no . .
C11 H22 3.4539 no . 2_657
C11 H23 3.3639 no . 2_657
C13 H25 3.5093 no . 2_657
C17 H23 3.3517 no . 2_557
C18 H13 3.5668 no . .
C18 H23 3.4488 no . 2_557
C18 H25 3.5621 no . 2_557
C19 H14 3.5438 no . .
C19 H25 3.2633 no . 2_557
C20 H14 3.5515 no . .
C20 H25 3.4080 no . 2_557
C21 H27 3.4355 no . 2_557
C25 H13 3.5444 no . 2_657
C26 H14 3.5283 no . 2_657
C27 H14 3.4567 no . 2_657
C27 H22 3.5590 no . 2_557
C28 H22 3.4922 no . 2_557
H13 C18 3.5668 no . .
H13 C25 3.5444 no . 2_657
H13 H18 3.5858 no . .
H13 H25 3.4530 no . 2_657
H14 C19 3.5438 no . .
H14 C20 3.5515 no . .
H14 C26 3.5283 no . 2_657
H14 C27 3.4567 no . 2_657
H14 H27 3.3846 no . 2_657
H15 C11 3.5224 no . .
H16 F7 2.9047 no . 2_567
H16 O5 3.3963 no . .
H16 O8 3.5595 no . 2_667
H16 C11 3.5789 no . .
H18 F7 3.0890 no . 2_567
H18 F8 2.7248 no . 2_567
H18 F11 2.8737 no . 2_667
H18 F12 3.2601 no . 2_667
H18 C6 3.4762 no . 2_567
H18 C8 3.5667 no . 2_667
H18 H13 3.5858 no . .
H20 F2 2.7357 no . 1_556
H20 F4 3.4521 no . 2_557
H20 F8 3.4753 no . 2_567
H20 F11 3.1249 no . 2_667
H20 O2 3.1824 no . 1_556
H21 F3 3.1686 no . 2_557
H21 O2 3.4306 no . 1_556
H21 N1 3.3240 no . 2_657
H21 C9 3.4198 no . 2_657
H21 H27 3.4715 no . 2_557
H22 C11 3.4539 no . 2_657
H22 C27 3.5590 no . 2_557
H22 C28 3.4922 no . 2_557
H23 F8 3.2401 no . 1_545
H23 O6 2.9705 no . 1_545
H23 N2 3.4582 no . 2_657
H23 C11 3.3639 no . 2_657
H23 C17 3.3517 no . 2_557
H23 C18 3.4488 no . 2_557
H25 F4 3.2106 no . .
H25 F5 3.0953 no . .
H25 F8 3.2124 no . 1_545
H25 C13 3.5093 no . 2_657
H25 C18 3.5621 no . 2_557
H25 C19 3.2633 no . 2_557
H25 C20 3.4080 no . 2_557
H25 H13 3.4530 no . 2_657
H27 F4 2.9827 no . .
H27 F5 3.5992 no . .
H27 O1 3.3947 no . .
H27 O3 2.9418 no . .
H27 C3 3.5585 no . .
H27 C4 3.5919 no . .
H27 C21 3.4355 no . 2_557
H27 H14 3.3846 no . 2_657
H27 H21 3.4715 no . 2_557
H28 F1 3.0942 no . .
H28 O1 2.7388 no . .
H28 N1 3.2962 no . .
H28 C1 3.5953 no . .
H28 C9 3.3703 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.053 0.500 0.500 468 38 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data__071019
_database_code_depnum_ccdc_archive 'CCDC 1409055'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H24 F24 N4 O16 Ru4'
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Ru4'
_chemical_formula_weight         1869.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.406(10)
_cell_length_b                   14.261(13)
_cell_length_c                   14.520(15)
_cell_angle_alpha                74.70(3)
_cell_angle_beta                 88.45(4)
_cell_angle_gamma                79.38(4)
_cell_volume                     2042(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5506
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.09
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908.00
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            14055
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7723
_reflns_number_gt                3704
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1069
_refine_ls_wR_factor_ref         0.3530
_refine_ls_wR_factor_gt          0.2891
_refine_ls_number_restraints     567
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7723
_refine_ls_number_parameters     667
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.02
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Ru Ru -1.2594 0.8363
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49046(8) 0.95209(6) 0.44755(5) 0.0437(3) Uani 1 2 d . . .
Ru2 Ru 0.49162(8) 0.55006(6) 0.05264(6) 0.0506(3) Uani 1 2 d . . .
F1 F 0.2980(13) 0.7303(8) 0.6950(7) 0.153(5) Uani 1 2 d . . .
F2 F 0.3547(7) 0.7975(7) 0.7982(5) 0.100(3) Uani 1 2 d . . .
F3 F 0.1832(7) 0.8646(7) 0.7128(6) 0.095(3) Uani 1 2 d . . .
F4 F 0.0386(7) 1.1164(7) 0.4896(7) 0.114(3) Uani 1 2 d . . .
F5 F 0.1025(7) 1.2560(6) 0.4270(6) 0.097(3) Uani 1 2 d . . .
F6 F 0.0775(7) 1.1628(7) 0.3389(7) 0.106(3) Uani 1 2 d . . .
F7 F 0.9177(8) 0.4019(10) 0.1768(8) 0.171(6) Uani 1 2 d . . .
F8 F 0.9687(7) 0.4021(6) 0.0316(7) 0.101(3) Uani 1 2 d . . .
F9 F 0.9087(7) 0.2769(7) 0.1274(8) 0.109(3) Uani 1 2 d . . .
F10 F 0.6495(7) 0.7997(5) -0.1894(5) 0.0727(19) Uani 1 2 d . . .
F11 F 0.6347(7) 0.7195(6) -0.2948(5) 0.078(2) Uani 1 2 d . . .
F12 F 0.8022(6) 0.6747(6) -0.1965(6) 0.085(2) Uani 1 2 d . . .
O1 O 0.3986(6) 0.8583(5) 0.5546(5) 0.0469(16) Uani 1 2 d . . .
O2 O 0.4205(6) 0.9497(5) 0.6597(4) 0.0455(16) Uani 1 2 d . . .
O3 O 0.3010(7) 1.0355(6) 0.4061(5) 0.0507(18) Uani 1 2 d . . .
O4 O 0.3219(6) 1.1287(5) 0.5095(5) 0.0488(17) Uani 1 2 d . . .
O5 O 0.6816(7) 0.4832(6) 0.1056(5) 0.0546(18) Uani 1 2 d . . .
O6 O 0.6994(6) 0.3855(6) 0.0015(6) 0.060(2) Uani 1 2 d . . .
O7 O 0.5742(6) 0.6544(5) -0.0518(5) 0.0453(16) Uani 1 2 d . . .
O8 O 0.5912(7) 0.5558(5) -0.1557(5) 0.0497(17) Uani 1 2 d . . .
N1 N 0.4798(8) 0.8642(7) 0.3356(7) 0.0634(16) Uani 1 2 d . . .
N2 N 0.4847(8) 0.6615(8) 0.1447(7) 0.0649(16) Uani 1 2 d . . .
C1 C 0.3854(10) 0.8802(7) 0.6352(7) 0.048(2) Uani 1 2 d . . .
C2 C 0.3026(12) 0.8174(9) 0.7114(8) 0.065(3) Uani 1 2 d . . .
C3 C 0.2602(10) 1.1046(8) 0.4482(7) 0.050(2) Uani 1 2 d . . .
C4 C 0.1141(11) 1.1583(11) 0.4247(9) 0.071(4) Uani 1 2 d . . .
C5 C 0.7449(10) 0.4162(8) 0.0675(8) 0.056(3) Uani 1 2 d . . .
C6 C 0.8877(11) 0.3766(11) 0.1002(10) 0.070(4) Uani 1 2 d . . .
C7 C 0.6020(9) 0.6327(8) -0.1304(7) 0.049(2) Uani 1 2 d . . .
C8 C 0.6726(11) 0.7075(9) -0.2049(9) 0.063(3) Uani 1 2 d . . .
C9 C 0.4755(10) 0.8530(9) 0.2604(9) 0.0675(15) Uani 1 2 d . . .
C10 C 0.4837(10) 0.8423(10) 0.1597(9) 0.0693(14) Uani 1 2 d . . .
C11 C 0.4746(10) 0.7399(10) 0.1534(9) 0.0698(15) Uani 1 2 d . . .
C12 C 0.4885(11) 0.9195(10) 0.0808(10) 0.0717(16) Uani 1 2 d . . .
C13 C 0.5002(10) 0.9005(11) -0.0125(9) 0.0738(17) Uani 1 2 d . . .
C14 C 0.5042(10) 0.9824(10) -0.0928(10) 0.0738(19) Uani 1 2 d . . .
C15 C 0.809(3) 0.692(4) 0.155(4) 0.094(3) Uani 0.32 2 d . . .
C16 C 0.797(3) 0.676(4) 0.252(3) 0.095(4) Uani 0.32 2 d . . .
C17 C 0.787(3) 0.757(4) 0.297(3) 0.096(3) Uani 0.32 2 d . . .
C18 C 0.7999(15) 0.835(2) 0.2518(18) 0.097(3) Uani 0.66 2 d . . .
C19 C 0.817(3) 0.870(4) 0.167(4) 0.095(3) Uani 0.32 2 d . . .
C20 C 0.8240(14) 0.945(2) 0.1095(18) 0.094(3) Uani 0.66 2 d . . .
C21 C 0.832(3) 1.006(4) 0.006(4) 0.093(3) Uani 0.32 2 d . . .
C22 C 0.8356(14) 1.087(2) -0.0366(18) 0.093(3) Uani 0.66 2 d . . .
C23 C 0.845(4) 1.152(5) -0.125(4) 0.093(3) Uani 0.32 2 d . . .
C24 C 0.8459(15) 1.048(2) -0.2001(18) 0.094(3) Uani 0.66 2 d . . .
C25 C 0.840(3) 0.971(5) -0.151(4) 0.093(3) Uani 0.32 2 d . . .
C26 C 0.8387(14) 0.920(2) -0.0484(17) 0.094(3) Uani 0.66 2 d . . .
C27 C 0.831(3) 0.820(4) -0.002(3) 0.094(3) Uani 0.32 2 d . . .
C28 C 0.8176(15) 0.771(2) 0.1087(18) 0.096(3) Uani 0.66 2 d . . .
C29 C 0.788(3) 0.742(4) 0.204(3) 0.096(3) Uani 0.34 2 d . . .
C30 C 0.803(3) 0.925(4) 0.213(3) 0.095(3) Uani 0.34 2 d . . .
C31 C 0.832(3) 1.039(4) 0.068(3) 0.093(3) Uani 0.34 2 d . . .
C32 C 0.833(3) 1.165(5) -0.087(4) 0.093(3) Uani 0.34 2 d . . .
C33 C 0.840(3) 1.169(4) -0.184(4) 0.093(3) Uani 0.34 2 d . . .
C34 C 0.848(3) 1.119(4) -0.233(3) 0.094(4) Uani 0.34 2 d . . .
C35 C 0.844(3) 0.993(5) -0.111(4) 0.093(3) Uani 0.34 2 d . . .
C36 C 0.821(3) 0.855(4) 0.051(3) 0.094(3) Uani 0.34 2 d . . .
C37 C 0.222(3) 0.702(2) 0.429(2) 0.050(3) Uani 0.34 2 d . . .
C38 C 0.104(3) 0.688(2) 0.386(2) 0.053(3) Uani 0.34 2 d . . .
C39 C 0.114(3) 0.624(2) 0.321(2) 0.053(3) Uani 0.34 2 d . . .
C40 C 0.234(3) 0.572(2) 0.299(2) 0.050(3) Uani 0.34 2 d . . .
C41 C 0.349(3) 0.582(2) 0.348(2) 0.048(3) Uani 0.34 2 d . . .
C42 C 0.476(3) 0.519(2) 0.339(2) 0.046(3) Uani 0.34 2 d . . .
C43 C 0.589(3) 0.543(2) 0.368(2) 0.046(3) Uani 0.34 2 d . . .
C44 C 0.721(3) 0.490(2) 0.353(2) 0.047(3) Uani 0.34 2 d . . .
C45 C 0.838(3) 0.512(2) 0.388(2) 0.049(3) Uani 0.34 2 d . . .
C46 C 0.826(3) 0.566(2) 0.455(2) 0.048(3) Uani 0.34 2 d . . .
C47 C 0.695(3) 0.616(2) 0.478(2) 0.046(3) Uani 0.34 2 d . . .
C48 C 0.576(3) 0.610(2) 0.435(2) 0.045(3) Uani 0.34 2 d . . .
C49 C 0.465(3) 0.658(2) 0.457(2) 0.046(3) Uani 0.34 2 d . . .
C50 C 0.344(3) 0.647(2) 0.417(2) 0.048(3) Uani 0.34 2 d . . .
H13 H 0.50504 0.83566 -0.01986 0.0885 Uiso 1 2 calc R . .
H14 H 0.50217 0.97366 -0.15534 0.0886 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.333(2) yes . 2_676
Ru1 O1 2.101(7) yes . .
Ru1 O2 2.119(7) yes . 2_676
Ru1 O3 2.118(7) yes . .
Ru1 O4 2.094(6) yes . 2_676
Ru1 N1 2.316(12) yes . .
Ru2 Ru2 2.335(2) yes . 2_665
Ru2 O5 2.099(7) yes . .
Ru2 O6 2.108(7) yes . 2_665
Ru2 O7 2.113(7) yes . .
Ru2 O8 2.117(7) yes . 2_665
Ru2 N2 2.322(12) yes . .
F1 C2 1.334(19) yes . .
F2 C2 1.324(14) yes . .
F3 C2 1.302(14) yes . .
F4 C4 1.303(15) yes . .
F5 C4 1.385(18) yes . .
F6 C4 1.295(17) yes . .
F7 C6 1.32(2) yes . .
F8 C6 1.308(15) yes . .
F9 C6 1.349(17) yes . .
F10 C8 1.369(16) yes . .
F11 C8 1.332(15) yes . .
F12 C8 1.341(12) yes . .
O1 C1 1.285(13) yes . .
O2 C1 1.253(14) yes . .
O3 C3 1.294(14) yes . .
O4 C3 1.263(14) yes . .
O5 C5 1.296(14) yes . .
O6 C5 1.286(16) yes . .
O7 C7 1.273(14) yes . .
O8 C7 1.268(15) yes . .
N1 C9 1.148(18) yes . .
N2 C11 1.143(19) yes . .
C1 C2 1.575(15) yes . .
C3 C4 1.574(15) yes . .
C5 C6 1.530(15) yes . .
C7 C8 1.575(16) yes . .
C9 C10 1.51(2) yes . .
C10 C11 1.51(2) yes . .
C10 C12 1.371(17) yes . .
C12 C13 1.45(2) yes . .
C12 C14 1.47(2) yes . 2_675
C13 C14 1.422(17) yes . .
C15 C16 1.37(7) yes . .
C15 C28 1.17(6) yes . .
C15 C29 1.12(9) yes . .
C16 C17 1.45(9) yes . .
C16 C29 1.00(7) yes . .
C17 C18 1.16(6) yes . .
C17 C29 1.42(8) yes . .
C18 C19 1.23(6) yes . .
C18 C29 1.68(7) yes . .
C18 C30 1.27(6) yes . .
C19 C20 1.18(6) yes . .
C19 C28 1.83(8) yes . .
C19 C29 1.85(8) yes . .
C19 C30 1.14(9) yes . .
C19 C36 1.76(8) yes . .
C20 C21 1.53(5) yes . .
C20 C30 1.47(5) yes . .
C20 C31 1.33(6) yes . .
C20 C36 1.73(7) yes . .
C21 C22 1.17(6) yes . .
C21 C26 1.62(7) yes . .
C21 C31 1.13(8) yes . .
C21 C35 1.76(8) yes . .
C22 C23 1.38(6) yes . .
C22 C31 1.50(5) yes . .
C22 C32 1.15(6) yes . .
C22 C35 1.93(7) yes . .
C23 C24 2.06(8) yes . .
C23 C32 0.63(9) yes . .
C23 C33 0.84(7) yes . .
C23 C34 1.76(9) yes . .
C24 C25 1.14(6) yes . .
C24 C33 1.79(7) yes . .
C24 C34 1.01(6) yes . .
C24 C35 1.32(5) yes . .
C25 C26 1.49(5) yes . .
C25 C35 0.73(9) yes . .
C26 C27 1.42(6) yes . .
C26 C35 1.20(6) yes . .
C26 C36 1.51(5) yes . .
C27 C28 1.59(5) yes . .
C27 C36 1.01(8) yes . .
C28 C29 1.38(5) yes . .
C28 C36 1.28(6) yes . .
C32 C33 1.40(8) yes . .
C33 C34 1.12(9) yes . .
C37 C38 1.46(4) yes . .
C37 C50 1.39(4) yes . .
C38 C39 1.46(5) yes . .
C39 C40 1.41(4) yes . .
C40 C41 1.46(4) yes . .
C41 C42 1.48(4) yes . .
C41 C50 1.52(5) yes . .
C42 C43 1.39(4) yes . .
C43 C44 1.48(4) yes . .
C43 C48 1.51(5) yes . .
C44 C45 1.45(4) yes . .
C45 C46 1.39(5) yes . .
C46 C47 1.49(4) yes . .
C47 C48 1.43(4) yes . .
C48 C49 1.31(4) yes . .
C49 C50 1.45(4) yes . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .

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_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.4(2) yes 2_676 . .
Ru1 Ru1 O2 89.5(2) yes 2_676 . 2_676
Ru1 Ru1 O3 89.5(2) yes 2_676 . .
Ru1 Ru1 O4 89.3(2) yes 2_676 . 2_676
Ru1 Ru1 N1 175.9(2) yes 2_676 . .
O1 Ru1 O2 178.3(3) yes . . 2_676
O1 Ru1 O3 86.5(3) yes . . .
O1 Ru1 O4 93.4(3) yes . . 2_676
O1 Ru1 N1 94.7(3) yes . . .
O2 Ru1 O3 92.2(3) yes 2_676 . .
O2 Ru1 O4 87.8(3) yes 2_676 . 2_676
O2 Ru1 N1 86.4(3) yes 2_676 . .
O3 Ru1 O4 178.8(3) yes . . 2_676
O3 Ru1 N1 91.0(3) yes . . .
O4 Ru1 N1 90.2(3) yes 2_676 . .
Ru2 Ru2 O5 90.0(2) yes 2_665 . .
Ru2 Ru2 O6 88.8(3) yes 2_665 . 2_665
Ru2 Ru2 O7 88.9(2) yes 2_665 . .
Ru2 Ru2 O8 90.2(2) yes 2_665 . 2_665
Ru2 Ru2 N2 173.9(2) yes 2_665 . .
O5 Ru2 O6 178.8(4) yes . . 2_665
O5 Ru2 O7 88.4(3) yes . . .
O5 Ru2 O8 91.7(3) yes . . 2_665
O5 Ru2 N2 89.8(3) yes . . .
O6 Ru2 O7 92.1(3) yes 2_665 . .
O6 Ru2 O8 87.8(3) yes 2_665 . 2_665
O6 Ru2 N2 91.4(3) yes 2_665 . .
O7 Ru2 O8 179.1(3) yes . . 2_665
O7 Ru2 N2 84.9(3) yes . . .
O8 Ru2 N2 96.0(3) yes 2_665 . .
Ru1 O1 C1 116.2(7) yes . . .
Ru1 O2 C1 115.8(6) yes 2_676 . .
Ru1 O3 C3 116.0(6) yes . . .
Ru1 O4 C3 118.0(7) yes 2_676 . .
Ru2 O5 C5 117.4(7) yes . . .
Ru2 O6 C5 118.5(7) yes 2_665 . .
Ru2 O7 C7 116.2(7) yes . . .
Ru2 O8 C7 114.8(6) yes 2_665 . .
Ru1 N1 C9 156.0(9) yes . . .
Ru2 N2 C11 152.3(9) yes . . .
O1 C1 O2 129.1(9) yes . . .
O1 C1 C2 116.1(10) yes . . .
O2 C1 C2 114.6(9) yes . . .
F1 C2 F2 106.3(10) yes . . .
F1 C2 F3 108.3(12) yes . . .
F1 C2 C1 112.2(11) yes . . .
F2 C2 F3 107.8(10) yes . . .
F2 C2 C1 110.9(10) yes . . .
F3 C2 C1 111.2(9) yes . . .
O3 C3 O4 127.2(9) yes . . .
O3 C3 C4 115.3(10) yes . . .
O4 C3 C4 117.4(10) yes . . .
F4 C4 F5 108.0(11) yes . . .
F4 C4 F6 112.7(12) yes . . .
F4 C4 C3 109.5(9) yes . . .
F5 C4 F6 104.9(10) yes . . .
F5 C4 C3 109.1(11) yes . . .
F6 C4 C3 112.5(11) yes . . .
O5 C5 O6 125.2(9) yes . . .
O5 C5 C6 116.2(11) yes . . .
O6 C5 C6 118.5(11) yes . . .
F7 C6 F8 110.6(12) yes . . .
F7 C6 F9 104.4(11) yes . . .
F7 C6 C5 112.9(11) yes . . .
F8 C6 F9 107.1(11) yes . . .
F8 C6 C5 112.0(10) yes . . .
F9 C6 C5 109.4(11) yes . . .
O7 C7 O8 129.9(9) yes . . .
O7 C7 C8 115.7(11) yes . . .
O8 C7 C8 114.2(10) yes . . .
F10 C8 F11 106.3(9) yes . . .
F10 C8 F12 107.2(11) yes . . .
F10 C8 C7 112.2(10) yes . . .
F11 C8 F12 108.9(10) yes . . .
F11 C8 C7 113.0(11) yes . . .
F12 C8 C7 109.1(8) yes . . .
N1 C9 C10 173.8(12) yes . . .
C9 C10 C11 113.3(10) yes . . .
C9 C10 C12 123.5(13) yes . . .
C11 C10 C12 122.9(13) yes . . .
N2 C11 C10 170.8(11) yes . . .
C10 C12 C13 119.1(14) yes . . .
C10 C12 C14 119.7(13) yes . . 2_675
C13 C12 C14 120.9(11) yes . . 2_675
C12 C13 C14 117.5(14) yes . . .
C12 C14 C13 121.2(13) yes 2_675 . .
C16 C15 C28 119(6) yes . . .
C16 C15 C29 46(4) yes . . .
C28 C15 C29 74(5) yes . . .
C15 C16 C17 121(5) yes . . .
C15 C16 C29 54(5) yes . . .
C17 C16 C29 68(5) yes . . .
C16 C17 C18 120(5) yes . . .
C16 C17 C29 41(3) yes . . .
C18 C17 C29 80(4) yes . . .
C17 C18 C19 134(5) yes . . .
C17 C18 C29 57(4) yes . . .
C17 C18 C30 171(4) yes . . .
C19 C18 C29 77(4) yes . . .
C19 C18 C30 54(4) yes . . .
C29 C18 C30 131(3) yes . . .
C18 C19 C20 143(6) yes . . .
C18 C19 C28 106(4) yes . . .
C18 C19 C29 62(3) yes . . .
C18 C19 C30 65(4) yes . . .
C18 C19 C36 147(5) yes . . .
C20 C19 C28 111(4) yes . . .
C20 C19 C29 153(5) yes . . .
C20 C19 C30 78(5) yes . . .
C20 C19 C36 69(3) yes . . .
C28 C19 C29 44(2) yes . . .
C28 C19 C30 169(4) yes . . .
C28 C19 C36 42(2) yes . . .
C29 C19 C30 126(4) yes . . .
C29 C19 C36 85(4) yes . . .
C30 C19 C36 146(5) yes . . .
C19 C20 C21 151(5) yes . . .
C19 C20 C30 50(4) yes . . .
C19 C20 C31 163(5) yes . . .
C19 C20 C36 71(4) yes . . .
C21 C20 C30 158(4) yes . . .
C21 C20 C31 46(3) yes . . .
C21 C20 C36 80(3) yes . . .
C30 C20 C31 113(4) yes . . .
C30 C20 C36 121(3) yes . . .
C31 C20 C36 126(3) yes . . .
C20 C21 C22 139(6) yes . . .
C20 C21 C26 100(4) yes . . .
C20 C21 C31 57(3) yes . . .
C20 C21 C35 141(5) yes . . .
C22 C21 C26 121(4) yes . . .
C22 C21 C31 82(5) yes . . .
C22 C21 C35 80(4) yes . . .
C26 C21 C31 157(5) yes . . .
C26 C21 C35 41(3) yes . . .
C31 C21 C35 161(6) yes . . .
C21 C22 C23 146(5) yes . . .
C21 C22 C31 48(4) yes . . .
C21 C22 C32 172(5) yes . . .
C21 C22 C35 64(4) yes . . .
C23 C22 C31 165(5) yes . . .
C23 C22 C32 27(4) yes . . .
C23 C22 C35 83(4) yes . . .
C31 C22 C32 139(5) yes . . .
C31 C22 C35 112(3) yes . . .
C32 C22 C35 109(4) yes . . .
C22 C23 C24 95(4) yes . . .
C22 C23 C32 56(7) yes . . .
C22 C23 C33 154(9) yes . . .
C22 C23 C34 124(5) yes . . .
C24 C23 C32 150(9) yes . . .
C24 C23 C33 60(6) yes . . .
C24 C23 C34 29(2) yes . . .
C32 C23 C33 146(11) yes . . .
C32 C23 C34 171(6) yes . . .
C33 C23 C34 31(5) yes . . .
C23 C24 C25 112(4) yes . . .
C23 C24 C33 24(2) yes . . .
C23 C24 C34 59(4) yes . . .
C23 C24 C35 79(4) yes . . .
C25 C24 C33 136(4) yes . . .
C25 C24 C34 171(6) yes . . .
C25 C24 C35 33(4) yes . . .
C33 C24 C34 35(4) yes . . .
C33 C24 C35 103(4) yes . . .
C34 C24 C35 137(5) yes . . .
C24 C25 C26 140(6) yes . . .
C24 C25 C35 87(8) yes . . .
C26 C25 C35 53(5) yes . . .
C21 C26 C25 105(4) yes . . .
C21 C26 C27 124(3) yes . . .
C21 C26 C35 76(4) yes . . .
C21 C26 C36 84(3) yes . . .
C25 C26 C27 131(4) yes . . .
C25 C26 C35 29(4) yes . . .
C25 C26 C36 169(4) yes . . .
C27 C26 C35 160(5) yes . . .
C27 C26 C36 40(3) yes . . .
C35 C26 C36 159(5) yes . . .
C26 C27 C28 129(4) yes . . .
C26 C27 C36 75(5) yes . . .
C28 C27 C36 54(4) yes . . .
C15 C28 C19 119(4) yes . . .
C15 C28 C27 136(4) yes . . .
C15 C28 C29 51(4) yes . . .
C15 C28 C36 174(4) yes . . .
C19 C28 C27 105(3) yes . . .
C19 C28 C29 69(3) yes . . .
C19 C28 C36 66(3) yes . . .
C27 C28 C29 170(3) yes . . .
C27 C28 C36 39(3) yes . . .
C29 C28 C36 133(4) yes . . .
C15 C29 C16 80(6) yes . . .
C15 C29 C17 150(5) yes . . .
C15 C29 C18 159(4) yes . . .
C15 C29 C19 121(4) yes . . .
C15 C29 C28 55(4) yes . . .
C16 C29 C17 71(5) yes . . .
C16 C29 C18 113(5) yes . . .
C16 C29 C19 151(6) yes . . .
C16 C29 C28 134(6) yes . . .
C17 C29 C18 43(3) yes . . .
C17 C29 C19 83(4) yes . . .
C17 C29 C28 150(5) yes . . .
C18 C29 C19 40(2) yes . . .
C18 C29 C28 108(4) yes . . .
C19 C29 C28 67(3) yes . . .
C18 C30 C19 61(4) yes . . .
C18 C30 C20 113(5) yes . . .
C19 C30 C20 52(3) yes . . .
C20 C31 C21 77(5) yes . . .
C20 C31 C22 127(5) yes . . .
C21 C31 C22 50(4) yes . . .
C22 C32 C23 97(10) yes . . .
C22 C32 C33 115(6) yes . . .
C23 C32 C33 20(6) yes . . .
C23 C33 C24 96(7) yes . . .
C23 C33 C32 15(6) yes . . .
C23 C33 C34 126(8) yes . . .
C24 C33 C32 110(4) yes . . .
C24 C33 C34 31(3) yes . . .
C32 C33 C34 140(6) yes . . .
C23 C34 C24 92(4) yes . . .
C23 C34 C33 23(3) yes . . .
C24 C34 C33 114(5) yes . . .
C21 C35 C22 37(2) yes . . .
C21 C35 C24 140(5) yes . . .
C21 C35 C25 160(8) yes . . .
C21 C35 C26 63(3) yes . . .
C22 C35 C24 103(4) yes . . .
C22 C35 C25 162(7) yes . . .
C22 C35 C26 100(4) yes . . .
C24 C35 C25 60(6) yes . . .
C24 C35 C26 157(6) yes . . .
C25 C35 C26 98(8) yes . . .
C19 C36 C20 40(2) yes . . .
C19 C36 C26 136(5) yes . . .
C19 C36 C27 159(5) yes . . .
C19 C36 C28 72(3) yes . . .
C20 C36 C26 96(3) yes . . .
C20 C36 C27 160(5) yes . . .
C20 C36 C28 112(4) yes . . .
C26 C36 C27 65(4) yes . . .
C26 C36 C28 152(5) yes . . .
C27 C36 C28 87(5) yes . . .
C38 C37 C50 121(3) yes . . .
C37 C38 C39 119(3) yes . . .
C38 C39 C40 123(3) yes . . .
C39 C40 C41 115(3) yes . . .
C40 C41 C42 119(3) yes . . .
C40 C41 C50 124(2) yes . . .
C42 C41 C50 117(3) yes . . .
C41 C42 C43 119(3) yes . . .
C42 C43 C44 122(3) yes . . .
C42 C43 C48 118(2) yes . . .
C44 C43 C48 119(3) yes . . .
C43 C44 C45 122(3) yes . . .
C44 C45 C46 119(3) yes . . .
C45 C46 C47 120(3) yes . . .
C46 C47 C48 123(3) yes . . .
C43 C48 C47 116(2) yes . . .
C43 C48 C49 125(3) yes . . .
C47 C48 C49 119(3) yes . . .
C48 C49 C50 119(3) yes . . .
C37 C50 C41 117(3) yes . . .
C37 C50 C49 123(3) yes . . .
C41 C50 C49 120(2) yes . . .
C12 C13 H13 121.248 no . . .
C14 C13 H13 121.253 no . . .
C12 C14 H14 119.402 no 2_675 . .
C13 C14 H14 119.403 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O1 2.685(13) no . .
F1 O2 3.503(15) no . .
F2 O1 3.450(11) no . .
F2 O2 2.720(11) no . .
F3 O1 3.172(10) no . .
F3 O2 2.946(11) no . .
F4 O3 3.108(11) no . .
F4 O4 3.011(11) no . .
F5 F11 3.317(11) no . 2_675
F5 F12 3.406(12) no . 2_675
F5 O3 3.511(11) no . .
F5 O4 2.722(9) no . .
F6 F10 3.561(11) no . 2_675
F6 F12 3.101(12) no . 2_675
F6 O3 2.700(10) no . .
F6 O4 3.477(12) no . .
F7 O5 2.628(11) no . .
F7 O6 3.538(15) no . .
F8 O5 3.260(11) no . .
F8 O6 2.909(11) no . .
F9 O5 3.366(11) no . .
F9 O6 2.821(10) no . .
F10 O3 3.485(10) no . 2_675
F10 O7 2.689(9) no . .
F10 O8 3.544(11) no . .
F10 C13 3.462(16) no . .
F10 C14 3.378(16) no . .
F11 O4 3.366(10) no . 2_675
F11 O7 3.474(10) no . .
F11 O8 2.753(10) no . .
F11 C3 3.223(13) no . 2_675
F12 O7 3.129(10) no . .
F12 O8 2.969(11) no . .
O1 C3 3.490(12) no . .
O2 C3 3.525(11) no . .
O3 C1 3.506(11) no . .
O4 C1 3.481(11) no . .
O5 C7 3.552(12) no . .
O6 C7 3.515(12) no . .
O7 C5 3.540(12) no . .
O7 C11 3.566(16) no . .
O8 C5 3.567(12) no . .
N1 C11 3.558(19) no . .
N1 C12 3.576(17) no . .
N2 C9 3.551(19) no . .
N2 C12 3.556(18) no . .
N2 C13 3.595(17) no . .
C9 C14 2.934(17) no . 2_675
C11 C13 2.898(17) no . .
C12 C12 2.857(18) no . 2_675
C13 C13 2.96(2) no . 2_675
C14 C14 2.86(2) no . 2_675
C15 C20 3.53(7) no . .
C16 C30 3.46(8) no . .
C16 C36 3.37(7) no . .
C17 C20 3.36(6) no . .
C17 C36 3.52(7) no . .
C18 C31 3.45(5) no . .
C21 C28 3.32(7) no . .
C21 C33 3.12(7) no . .
C21 C34 3.44(7) no . .
C22 C36 3.25(6) no . .
C23 C26 3.21(7) no . .
C25 C31 3.56(8) no . .
C25 C32 3.13(10) no . .
C26 C32 3.38(8) no . .
C26 C33 3.59(6) no . .
C26 C34 3.37(6) no . .
C27 C31 3.53(8) no . .
C37 C40 2.96(5) no . .
C38 C41 2.84(4) no . .
C39 C50 2.91(4) no . .
C41 C48 2.84(4) no . .
C42 C49 2.92(5) no . .
C43 C46 2.91(4) no . .
C43 C50 2.87(4) no . .
C44 C47 2.85(5) no . .
C45 C48 2.97(4) no . .
F1 F7 3.397(16) no . 2_666
F1 F9 3.306(15) no . 2_666
F1 F11 3.483(16) no . 1_556
F1 O5 3.583(12) no . 2_666
F1 C5 3.594(14) no . 2_666
F1 C44 3.43(3) no . 2_666
F2 F9 3.180(11) no . 2_666
F2 F10 3.085(11) no . 1_556
F2 F11 3.307(11) no . 1_556
F2 O6 3.468(11) no . 2_666
F2 O7 3.214(9) no . 1_556
F2 C5 3.476(15) no . 2_666
F2 C7 3.138(12) no . 1_556
F2 C8 3.324(13) no . 1_556
F3 F6 2.954(12) no . 2_576
F3 F9 2.913(12) no . 2_666
F3 C30 3.47(6) no . 2_676
F4 F4 3.494(15) no . 2_576
F5 C38 3.58(3) no . 2_576
F5 C46 3.60(4) no . 2_676
F5 C47 3.55(3) no . 2_676
F6 F3 2.954(12) no . 2_576
F6 F9 3.429(13) no . 1_465
F7 F1 3.397(16) no . 2_666
F7 F12 2.911(10) no . 2_765
F7 C44 3.57(3) no . .
F8 F8 2.890(13) no . 2_765
F8 F12 3.251(11) no . 2_765
F8 C27 3.58(5) no . 2_765
F9 F1 3.306(15) no . 2_666
F9 F2 3.180(11) no . 2_666
F9 F3 2.913(12) no . 2_666
F9 F6 3.429(13) no . 1_645
F9 F12 3.439(12) no . 2_765
F9 C2 3.357(15) no . 2_666
F9 C27 3.50(4) no . 2_765
F10 F2 3.085(11) no . 1_554
F10 O2 3.314(9) no . 1_554
F10 C25 3.58(6) no . .
F10 C27 3.46(5) no . .
F11 F1 3.483(16) no . 1_554
F11 F2 3.307(11) no . 1_554
F11 O1 3.309(9) no . 1_554
F11 O2 3.525(10) no . 1_554
F11 C1 3.120(11) no . 1_554
F11 C2 3.489(14) no . 1_554
F12 F7 2.911(10) no . 2_765
F12 F8 3.251(11) no . 2_765
F12 F9 3.439(12) no . 2_765
F12 C6 3.425(14) no . 2_765
O1 F11 3.309(9) no . 1_556
O1 C49 3.46(3) no . .
O2 F10 3.314(9) no . 1_556
O2 F11 3.525(10) no . 1_556
O2 C30 3.46(5) no . 2_676
O5 F1 3.583(12) no . 2_666
O6 F2 3.468(11) no . 2_666
O7 F2 3.214(9) no . 1_554
O8 C40 3.39(3) no . 2_665
O8 C42 3.26(3) no . 2_665
N1 C17 3.38(4) no . .
N1 C18 3.505(19) no . .
N1 C48 3.49(3) no . .
N1 C49 3.03(3) no . .
N1 C50 3.55(3) no . .
N2 C15 3.49(4) no . .
N2 C40 3.58(3) no . .
N2 C41 3.26(3) no . .
N2 C42 3.02(3) no . .
N2 C43 3.35(3) no . .
C1 F11 3.120(11) no . 1_556
C2 F9 3.357(15) no . 2_666
C2 F11 3.489(14) no . 1_556
C5 F1 3.594(14) no . 2_666
C5 F2 3.476(15) no . 2_666
C6 F12 3.425(14) no . 2_765
C7 F2 3.138(12) no . 1_554
C8 F2 3.324(13) no . 1_554
C9 C17 3.28(3) no . .
C9 C18 3.339(19) no . .
C9 C24 3.421(19) no . 2_675
C9 C29 3.52(4) no . .
C9 C33 3.58(4) no . 2_675
C9 C34 3.34(3) no . 2_675
C9 C49 3.43(3) no . .
C10 C18 3.56(2) no . .
C10 C19 3.57(4) no . .
C10 C23 3.45(4) no . 2_675
C10 C24 3.60(2) no . 2_675
C10 C28 3.55(2) no . .
C10 C29 3.23(3) no . .
C10 C32 3.52(4) no . 2_675
C10 C33 3.40(3) no . 2_675
C10 C34 3.58(4) no . 2_675
C11 C15 3.42(3) no . .
C11 C16 3.54(4) no . .
C11 C23 3.38(4) no . 2_675
C11 C29 3.36(4) no . .
C11 C32 3.30(4) no . 2_675
C11 C33 3.35(3) no . 2_675
C11 C41 3.51(3) no . .
C11 C42 3.56(3) no . .
C12 C19 3.55(4) no . .
C12 C21 3.47(3) no . 2_675
C12 C22 3.47(2) no . 2_675
C12 C35 3.51(4) no . 2_675
C12 C36 3.46(3) no . .
C13 C21 3.48(3) no . 2_675
C13 C22 3.529(19) no . 2_675
C13 C26 3.60(2) no . .
C13 C27 3.42(3) no . .
C13 C31 3.47(3) no . 2_675
C13 C36 3.39(3) no . .
C14 C20 3.376(18) no . 2_675
C14 C25 3.56(4) no . .
C14 C26 3.464(18) no . .
C14 C30 3.54(3) no . 2_675
C14 C31 3.57(3) no . 2_675
C14 C35 3.57(4) no . .
C15 N2 3.49(4) no . .
C15 C11 3.42(3) no . .
C16 C11 3.54(4) no . .
C16 C39 3.37(4) no . 1_655
C16 C43 3.28(5) no . .
C16 C44 2.91(6) no . .
C16 C45 2.61(5) no . .
C16 C46 2.95(5) no . .
C16 C47 3.36(5) no . .
C16 C48 3.51(5) no . .
C17 N1 3.38(4) no . .
C17 C9 3.28(3) no . .
C17 C38 3.44(4) no . 1_655
C17 C39 3.56(4) no . 1_655
C17 C45 3.34(6) no . .
C17 C46 3.03(6) no . .
C17 C47 3.10(5) no . .
C17 C48 3.52(5) no . .
C18 N1 3.505(19) no . .
C18 C9 3.339(19) no . .
C18 C10 3.56(2) no . .
C19 C10 3.57(4) no . .
C19 C12 3.55(4) no . .
C19 C23 3.53(5) no . 2_775
C19 C33 3.52(4) no . 2_775
C20 C14 3.376(18) no . 2_675
C20 C23 3.46(4) no . 2_775
C21 C12 3.47(3) no . 2_675
C21 C13 3.48(3) no . 2_675
C21 C21 3.47(4) no . 2_775
C21 C22 3.46(3) no . 2_775
C22 C12 3.47(2) no . 2_675
C22 C13 3.529(19) no . 2_675
C22 C21 3.46(3) no . 2_775
C23 C10 3.45(4) no . 2_675
C23 C11 3.38(4) no . 2_675
C23 C19 3.53(5) no . 2_775
C23 C20 3.46(4) no . 2_775
C24 C9 3.421(19) no . 2_675
C24 C10 3.60(2) no . 2_675
C25 F10 3.58(6) no . .
C25 C14 3.56(4) no . .
C26 C13 3.60(2) no . .
C26 C14 3.464(18) no . .
C26 C31 3.58(4) no . 2_775
C27 F8 3.58(5) no . 2_765
C27 F9 3.50(4) no . 2_765
C27 F10 3.46(5) no . .
C27 C13 3.42(3) no . .
C28 C10 3.55(2) no . .
C29 C9 3.52(4) no . .
C29 C10 3.23(3) no . .
C29 C11 3.36(4) no . .
C30 F3 3.47(6) no . 2_676
C30 O2 3.46(5) no . 2_676
C30 C14 3.54(3) no . 2_675
C30 C34 3.57(4) no . 2_775
C31 C13 3.47(3) no . 2_675
C31 C14 3.57(3) no . 2_675
C31 C26 3.58(4) no . 2_775
C31 C35 3.37(4) no . 2_775
C32 C10 3.52(4) no . 2_675
C32 C11 3.30(4) no . 2_675
C32 C36 3.59(5) no . 2_775
C33 C9 3.58(4) no . 2_675
C33 C10 3.40(3) no . 2_675
C33 C11 3.35(3) no . 2_675
C33 C19 3.52(4) no . 2_775
C33 C37 3.55(6) no . 2_675
C33 C38 3.20(5) no . 2_675
C33 C39 3.20(6) no . 2_675
C33 C40 3.58(6) no . 2_675
C34 C9 3.34(3) no . 2_675
C34 C10 3.58(4) no . 2_675
C34 C30 3.57(4) no . 2_775
C34 C37 3.27(5) no . 2_675
C34 C38 3.15(6) no . 2_675
C35 C12 3.51(4) no . 2_675
C35 C14 3.57(4) no . .
C35 C31 3.37(4) no . 2_775
C36 C12 3.46(3) no . .
C36 C13 3.39(3) no . .
C36 C32 3.59(5) no . 2_775
C37 C33 3.55(6) no . 2_675
C37 C34 3.27(5) no . 2_675
C37 C44 3.58(4) no . 2_666
C38 F5 3.58(3) no . 2_576
C38 C17 3.44(4) no . 1_455
C38 C33 3.20(5) no . 2_675
C38 C34 3.15(6) no . 2_675
C39 C16 3.37(4) no . 1_455
C39 C17 3.56(4) no . 1_455
C39 C33 3.20(6) no . 2_675
C39 C45 3.54(4) no . 1_455
C40 O8 3.39(3) no . 2_665
C40 N2 3.58(3) no . .
C40 C33 3.58(6) no . 2_675
C41 N2 3.26(3) no . .
C41 C11 3.51(3) no . .
C41 C47 3.35(4) no . 2_666
C41 C48 3.58(4) no . 2_666
C42 O8 3.26(3) no . 2_665
C42 N2 3.02(3) no . .
C42 C11 3.56(3) no . .
C42 C47 3.50(4) no . 2_666
C42 C48 3.40(4) no . 2_666
C42 C49 3.34(4) no . 2_666
C43 N2 3.35(3) no . .
C43 C16 3.28(5) no . .
C43 C49 3.42(4) no . 2_666
C43 C50 3.53(4) no . 2_666
C44 F1 3.43(3) no . 2_666
C44 F7 3.57(3) no . .
C44 C16 2.91(6) no . .
C44 C37 3.58(4) no . 2_666
C44 C50 3.51(4) no . 2_666
C45 C16 2.61(5) no . .
C45 C17 3.34(6) no . .
C45 C39 3.54(4) no . 1_655
C46 F5 3.60(4) no . 2_676
C46 C16 2.95(5) no . .
C46 C17 3.03(6) no . .
C47 F5 3.55(3) no . 2_676
C47 C16 3.36(5) no . .
C47 C17 3.10(5) no . .
C47 C41 3.35(4) no . 2_666
C47 C42 3.50(4) no . 2_666
C48 N1 3.49(3) no . .
C48 C16 3.51(5) no . .
C48 C17 3.52(5) no . .
C48 C41 3.58(4) no . 2_666
C48 C42 3.40(4) no . 2_666
C49 O1 3.46(3) no . .
C49 N1 3.03(3) no . .
C49 C9 3.43(3) no . .
C49 C42 3.34(4) no . 2_666
C49 C43 3.42(4) no . 2_666
C50 N1 3.55(3) no . .
C50 C43 3.53(4) no . 2_666
C50 C44 3.51(4) no . 2_666
F10 H13 2.9612 no . .
F10 H14 2.8206 no . .
O7 H13 2.7093 no . .
N1 H14 3.0283 no . 2_675
N2 H13 2.9924 no . .
C9 H14 2.5866 no . 2_675
C10 H13 2.6353 no . .
C10 H14 2.6404 no . 2_675
C11 H13 2.5683 no . .
C12 H13 3.3811 no . 2_675
C12 H14 3.3145 no . .
C13 H14 3.3846 no . 2_675
C14 H13 3.3992 no . 2_675
H13 H14 2.3836 no . .
F2 H13 3.3198 no . 1_556
F2 H14 3.3906 no . 1_556
O2 H14 2.9607 no . 1_556
C20 H14 3.4834 no . 2_675
C25 H14 3.5137 no . .
C27 H13 3.3722 no . .
C30 H14 3.2644 no . 2_675
C36 H13 3.5517 no . .
H13 F2 3.3198 no . 1_554
H13 C27 3.3722 no . .
H13 C36 3.5517 no . .
H14 F2 3.3906 no . 1_554
H14 O2 2.9607 no . 1_554
H14 C20 3.4834 no . 2_675
H14 C25 3.5137 no . .
H14 C30 3.2644 no . 2_675

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data__Ru2-CF3-H4-Anth_TCE
_database_code_depnum_ccdc_archive 'CCDC 1409056'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H28 Cl8 F24 N4 O16 Ru4'
_chemical_formula_moiety         'C60 H28 Cl8 F24 N4 O16 Ru4'
_chemical_formula_weight         2204.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.0773(17)
_cell_length_b                   13.935(2)
_cell_length_c                   14.259(2)
_cell_angle_alpha                74.988(5)
_cell_angle_beta                 86.579(6)
_cell_angle_gamma                79.096(6)
_cell_volume                     1899.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.64
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.931

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15221
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7995
_reflns_number_gt                4953
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1306
_refine_ls_number_restraints     132
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7995
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0725P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Ru Ru -1.2594 0.8363
;
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL 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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.51309(4) 0.04603(3) 0.55365(3) 0.02287(14) Uani 1 2 d . . .
Ru(2) Ru 0.51050(4) 0.44895(3) 0.94764(3) 0.02247(14) Uani 1 2 d . . .
Cl(1) Cl 0.8736(6) 0.4220(5) 0.7272(5) 0.1139(18) Uani 0.5 2 d . . .
Cl(2) Cl 0.7227(6) 0.4605(4) 0.6554(4) 0.0810(13) Uani 0.5 2 d . . .
Cl(3) Cl 0.6803(5) 0.3722(3) 0.6089(3) 0.0690(11) Uani 0.5 2 d . . .
Cl(4) Cl 0.7270(5) 0.3165(3) 0.5422(4) 0.0851(13) Uani 0.5 2 d . . .
Cl(5) Cl 0.8942(7) 0.5082(5) 0.4883(5) 0.1213(19) Uani 0.5 2 d . . .
Cl(6) Cl 0.6804(6) 0.4970(4) 0.3525(4) 0.0945(16) Uani 0.5 2 d . . .
Cl(7) Cl 0.6227(9) 0.6190(7) 0.5006(8) 0.108(2) Uani 0.5 2 d . . .
Cl(8) Cl 0.6732(7) 0.6357(5) 0.4758(5) 0.0745(16) Uani 0.5 2 d . . .
F(1) F 0.9321(4) -0.1688(4) 0.6425(4) 0.0785(15) Uani 1 2 d . . .
F(2) F 0.9693(4) -0.1101(4) 0.4936(4) 0.095(2) Uani 1 2 d . . .
F(3) F 0.9083(4) -0.2520(3) 0.5446(4) 0.0793(16) Uani 1 2 d . . .
F(4) F 0.1781(4) -0.1355(3) 0.7187(3) 0.0504(10) Uani 1 2 d . . .
F(5) F 0.2913(5) -0.2731(3) 0.6931(3) 0.0744(15) Uani 1 2 d . . .
F(6) F 0.3564(4) -0.2098(3) 0.8007(3) 0.0457(10) Uani 1 2 d . . .
F(7) F 0.6338(4) 0.7202(2) 0.7023(2) 0.0356(8) Uani 1 2 d . . .
F(8) F 0.8068(4) 0.6744(3) 0.7940(3) 0.0510(10) Uani 1 2 d . . .
F(9) F 0.6544(4) 0.7999(2) 0.8088(2) 0.0366(8) Uani 1 2 d . . .
F(10) F 0.0745(5) 0.5849(4) 0.8360(4) 0.097(2) Uani 1 2 d . . .
F(11) F 0.0888(4) 0.7209(3) 0.8740(3) 0.0628(13) Uani 1 2 d . . .
F(12) F 0.0227(4) 0.6005(3) 0.9783(3) 0.0574(11) Uani 1 2 d . . .
O(1) O 0.7044(4) -0.0390(3) 0.5857(3) 0.0272(8) Uani 1 2 d . . .
O(2) O 0.6782(4) -0.1288(3) 0.4796(3) 0.0276(9) Uani 1 2 d . . .
O(3) O 0.4239(4) -0.0544(3) 0.6613(3) 0.0258(8) Uani 1 2 d . . .
O(4) O 0.3981(4) -0.1437(3) 0.5546(3) 0.0256(8) Uani 1 2 d . . .
O(5) O 0.5911(4) 0.5562(3) 0.8430(3) 0.0242(8) Uani 1 2 d . . .
O(6) O 0.5714(4) 0.6567(2) 0.9464(3) 0.0223(8) Uani 1 2 d . . .
O(7) O 0.3173(4) 0.5134(3) 0.8988(3) 0.0266(8) Uani 1 2 d . . .
O(8) O 0.2950(4) 0.6145(3) 1.0013(3) 0.0273(8) Uani 1 2 d . . .
N(1) N 0.5310(5) 0.1313(3) 0.6657(3) 0.0249(8) Uani 1 2 d . . .
N(2) N 0.5244(4) 0.3375(3) 0.8560(3) 0.0223(8) Uani 1 2 d . . .
C(1) C 0.7441(6) -0.1057(4) 0.5400(4) 0.0304(13) Uani 1 2 d . . .
C(2) C 0.8909(6) -0.1604(5) 0.5543(5) 0.0387(15) Uani 1 2 d . . .
C(3) C 0.3844(6) -0.1242(4) 0.6357(4) 0.0245(12) Uani 1 2 d . . .
C(4) C 0.3009(7) -0.1881(5) 0.7131(5) 0.0377(15) Uani 1 2 d . . .
C(5) C 0.6040(5) 0.6351(4) 0.8675(4) 0.0227(11) Uani 1 2 d . . .
C(6) C 0.6759(6) 0.7087(4) 0.7914(4) 0.0266(12) Uani 1 2 d . . .
C(7) C 0.2542(6) 0.5792(4) 0.9374(4) 0.0295(13) Uani 1 2 d . . .
C(8) C 0.1095(6) 0.6217(5) 0.9051(5) 0.0406(15) Uani 1 2 d . . .
C(9) C 0.5282(5) 0.1459(4) 0.7407(4) 0.0232(8) Uani 1 2 d . . .
C(10) C 0.5198(5) 0.1598(4) 0.8369(4) 0.0228(7) Uani 1 2 d . . .
C(11) C 0.5227(5) 0.2583(4) 0.8470(4) 0.0232(8) Uani 1 2 d . . .
C(12) C 0.5099(5) 0.0815(4) 0.9175(4) 0.0227(8) Uani 1 2 d . . .
C(13) C 0.4997(5) 0.0962(4) 1.0149(4) 0.0230(8) Uani 1 2 d . . .
C(14) C 0.4914(5) 0.0200(4) 1.0924(4) 0.0223(9) Uani 1 2 d . . .
C(15) C 0.1615(7) -0.1458(7) 1.0894(8) 0.064(2) Uani 1 2 d . . .
C(16) C 0.1521(7) -0.1621(8) 1.1881(9) 0.075(3) Uani 1 2 d . . .
C(17) C 0.1464(8) -0.0879(10) 1.2348(9) 0.094(3) Uani 1 2 d . . .
C(18) C 0.1482(9) 0.0047(10) 1.1868(9) 0.091(3) Uani 1 2 d . . .
C(19) C 0.1569(7) 0.0314(6) 1.0828(9) 0.072(3) Uani 1 2 d . . .
C(20) C 0.1576(7) 0.1349(8) 1.0315(7) 0.077(3) Uani 1 2 d . . .
C(21) C 0.1739(7) 0.1559(8) 0.9352(6) 0.068(3) Uani 1 2 d . . .
C(22) C 0.1820(7) 0.2592(6) 0.8749(7) 0.063(2) Uani 1 2 d . . .
C(23) C 0.1922(8) 0.2715(9) 0.7798(7) 0.081(3) Uani 1 2 d . . .
C(24) C 0.1986(8) 0.1971(10) 0.7346(9) 0.100(4) Uani 1 2 d . . .
C(25) C 0.1916(8) 0.1046(8) 0.7820(7) 0.064(2) Uani 1 2 d . . .
C(26) C 0.1794(6) 0.0767(6) 0.8826(6) 0.0491(18) Uani 1 2 d . . .
C(27) C 0.1727(7) -0.0222(7) 0.9311(7) 0.062(2) Uani 1 2 d . . .
C(28) C 0.1636(7) -0.0454(7) 1.0312(7) 0.061(2) Uani 1 2 d . . .
C(29) C 0.762(2) 0.4369(13) 0.5334(14) 0.0795(19) Uani 0.5 2 d . . .
C(30) C 0.659(2) 0.5159(13) 0.4718(14) 0.078(2) Uani 0.5 2 d . . .
C(31) C 0.762(2) 0.5540(18) 0.566(2) 0.111(2) Uani 0.5 2 d . . .
C(32) C 0.806(3) 0.469(2) 0.649(2) 0.112(3) Uani 0.5 2 d . . .
H(13) H 0.49898 0.16163 1.02357 0.0276 Uiso 1 2 calc R . .
H(14) H 0.48625 0.03186 1.15535 0.0268 Uiso 1 2 calc R . .
H(15) H 0.16658 -0.20015 1.05985 0.0768 Uiso 1 2 calc R . .
H(16) H 0.14933 -0.22876 1.22595 0.0905 Uiso 1 2 calc R . .
H(17) H 0.14104 -0.10412 1.30366 0.1130 Uiso 1 2 calc R . .
H(18) H 0.14372 0.05544 1.22099 0.1088 Uiso 1 2 calc R . .
H(20) H 0.14664 0.18657 1.06515 0.0925 Uiso 1 2 calc R . .
H(22) H 0.17995 0.31394 0.90349 0.0755 Uiso 1 2 calc R . .
H(23) H 0.19511 0.33752 0.74063 0.0975 Uiso 1 2 calc R . .
H(24) H 0.2086 0.21254 0.66597 0.1196 Uiso 1 2 calc R . .
H(25) H 0.19483 0.05495 0.7467 0.0772 Uiso 1 2 calc R . .
H(27) H 0.17436 -0.07239 0.89672 0.0748 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2911(7) yes . 2_656
Ru(1) O(1) 2.071(3) yes . .
Ru(1) O(2) 2.063(4) yes . 2_656
Ru(1) O(3) 2.078(3) yes . .
Ru(1) O(4) 2.060(3) yes . 2_656
Ru(1) N(1) 2.258(5) yes . .
Ru(2) Ru(2) 2.2908(7) yes . 2_667
Ru(2) O(5) 2.068(3) yes . .
Ru(2) O(6) 2.071(3) yes . 2_667
Ru(2) O(7) 2.063(4) yes . .
Ru(2) O(8) 2.082(4) yes . 2_667
Ru(2) N(2) 2.255(5) yes . .
Cl(1) Cl(2) 1.801(9) yes . .
Cl(1) C(32) 1.29(3) yes . .
Cl(2) Cl(3) 1.671(8) yes . .
Cl(2) C(29) 1.86(2) yes . .
Cl(2) C(31) 1.66(2) yes . .
Cl(2) C(32) 0.87(3) yes . .
Cl(3) Cl(4) 1.385(8) yes . .
Cl(3) C(29) 1.52(2) yes . .
Cl(3) C(32) 2.22(3) yes . .
Cl(4) C(29) 1.75(2) yes . .
Cl(5) Cl(5) 2.137(9) yes . 2_766
Cl(5) C(29) 1.80(2) yes . .
Cl(5) C(31) 1.81(3) yes . .
Cl(6) C(30) 1.78(2) yes . .
Cl(7) C(30) 1.57(2) yes . .
Cl(7) C(31) 1.70(3) yes . .
Cl(8) C(30) 1.72(2) yes . .
Cl(8) C(31) 1.65(2) yes . .
F(1) C(2) 1.318(9) yes . .
F(2) C(2) 1.295(8) yes . .
F(3) C(2) 1.297(9) yes . .
F(4) C(4) 1.323(7) yes . .
F(5) C(4) 1.310(9) yes . .
F(6) C(4) 1.336(7) yes . .
F(7) C(6) 1.323(7) yes . .
F(8) C(6) 1.315(6) yes . .
F(9) C(6) 1.333(7) yes . .
F(10) C(8) 1.315(10) yes . .
F(11) C(8) 1.317(8) yes . .
F(12) C(8) 1.332(8) yes . .
O(1) C(1) 1.262(7) yes . .
O(2) C(1) 1.256(8) yes . .
O(3) C(3) 1.260(7) yes . .
O(4) C(3) 1.249(7) yes . .
O(5) C(5) 1.268(7) yes . .
O(6) C(5) 1.249(7) yes . .
O(7) C(7) 1.244(7) yes . .
O(8) C(7) 1.263(8) yes . .
N(1) C(9) 1.137(8) yes . .
N(2) C(11) 1.147(7) yes . .
C(1) C(2) 1.530(8) yes . .
C(3) C(4) 1.544(8) yes . .
C(5) C(6) 1.538(7) yes . .
C(7) C(8) 1.517(8) yes . .
C(9) C(10) 1.430(8) yes . .
C(10) C(11) 1.422(8) yes . .
C(10) C(12) 1.379(7) yes . .
C(12) C(13) 1.451(8) yes . .
C(12) C(14) 1.460(8) yes . 2_657
C(13) C(14) 1.330(7) yes . .
C(15) C(16) 1.366(16) yes . .
C(15) C(28) 1.434(12) yes . .
C(16) C(17) 1.36(2) yes . .
C(17) C(18) 1.298(18) yes . .
C(18) C(19) 1.434(17) yes . .
C(19) C(20) 1.439(13) yes . .
C(19) C(28) 1.437(16) yes . .
C(20) C(21) 1.335(13) yes . .
C(21) C(22) 1.487(12) yes . .
C(21) C(26) 1.479(15) yes . .
C(22) C(23) 1.323(15) yes . .
C(23) C(24) 1.34(2) yes . .
C(24) C(25) 1.304(16) yes . .
C(25) C(26) 1.390(12) yes . .
C(26) C(27) 1.385(11) yes . .
C(27) C(28) 1.381(13) yes . .
C(29) C(30) 1.50(2) yes . .
C(29) C(31) 1.81(3) yes . .
C(29) C(32) 1.92(4) yes . .
C(30) C(31) 1.97(4) yes . .
C(31) C(32) 1.47(4) yes . .
C(13) H(13) 0.950 no . .
C(14) H(14) 0.950 no . .
C(15) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(20) H(20) 0.950 no . .
C(22) H(22) 0.950 no . .
C(23) H(23) 0.950 no . .
C(24) H(24) 0.950 no . .
C(25) H(25) 0.950 no . .
C(27) H(27) 0.950 no . .

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_2
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.56(12) yes 2_656 . .
Ru(1) Ru(1) O(2) 89.40(12) yes 2_656 . 2_656
Ru(1) Ru(1) O(3) 89.11(12) yes 2_656 . .
Ru(1) Ru(1) O(4) 89.90(12) yes 2_656 . 2_656
Ru(1) Ru(1) N(1) 176.58(11) yes 2_656 . .
O(1) Ru(1) O(2) 178.93(17) yes . . 2_656
O(1) Ru(1) O(3) 92.20(14) yes . . .
O(1) Ru(1) O(4) 87.52(14) yes . . 2_656
O(1) Ru(1) N(1) 91.18(16) yes . . .
O(2) Ru(1) O(3) 87.54(14) yes 2_656 . .
O(2) Ru(1) O(4) 92.72(14) yes 2_656 . 2_656
O(2) Ru(1) N(1) 89.85(16) yes 2_656 . .
O(3) Ru(1) O(4) 178.97(16) yes . . 2_656
O(3) Ru(1) N(1) 87.53(16) yes . . .
O(4) Ru(1) N(1) 93.47(16) yes 2_656 . .
Ru(2) Ru(2) O(5) 89.96(11) yes 2_667 . .
Ru(2) Ru(2) O(6) 89.18(11) yes 2_667 . 2_667
Ru(2) Ru(2) O(7) 89.80(12) yes 2_667 . .
Ru(2) Ru(2) O(8) 89.16(12) yes 2_667 . 2_667
Ru(2) Ru(2) N(2) 174.66(10) yes 2_667 . .
O(5) Ru(2) O(6) 179.09(15) yes . . 2_667
O(5) Ru(2) O(7) 91.21(14) yes . . .
O(5) Ru(2) O(8) 88.84(14) yes . . 2_667
O(5) Ru(2) N(2) 95.36(15) yes . . .
O(6) Ru(2) O(7) 88.52(13) yes 2_667 . .
O(6) Ru(2) O(8) 91.42(14) yes 2_667 . 2_667
O(6) Ru(2) N(2) 85.50(15) yes 2_667 . .
O(7) Ru(2) O(8) 178.96(17) yes . . 2_667
O(7) Ru(2) N(2) 90.50(16) yes . . .
O(8) Ru(2) N(2) 90.53(16) yes 2_667 . .
Cl(2) Cl(1) C(32) 26.8(13) yes . . .
Cl(1) Cl(2) Cl(3) 115.6(4) yes . . .
Cl(1) Cl(2) C(29) 109.5(7) yes . . .
Cl(1) Cl(2) C(31) 102.3(10) yes . . .
Cl(1) Cl(2) C(32) 42(2) yes . . .
Cl(3) Cl(2) C(29) 50.8(7) yes . . .
Cl(3) Cl(2) C(31) 109.4(11) yes . . .
Cl(3) Cl(2) C(32) 118(2) yes . . .
C(29) Cl(2) C(31) 61.4(12) yes . . .
C(29) Cl(2) C(32) 81(3) yes . . .
C(31) Cl(2) C(32) 62(2) yes . . .
Cl(2) Cl(3) Cl(4) 140.3(5) yes . . .
Cl(2) Cl(3) C(29) 71.0(9) yes . . .
Cl(2) Cl(3) C(32) 20.2(8) yes . . .
Cl(4) Cl(3) C(29) 73.8(8) yes . . .
Cl(4) Cl(3) C(32) 120.8(9) yes . . .
C(29) Cl(3) C(32) 58.3(12) yes . . .
Cl(3) Cl(4) C(29) 56.7(7) yes . . .
Cl(5) Cl(5) C(29) 136.9(7) yes 2_766 . .
Cl(5) Cl(5) C(31) 124.7(10) yes 2_766 . .
C(29) Cl(5) C(31) 60.1(11) yes . . .
C(30) Cl(7) C(31) 74.3(13) yes . . .
C(30) Cl(8) C(31) 71.7(12) yes . . .
Ru(1) O(1) C(1) 116.6(4) yes . . .
Ru(1) O(2) C(1) 117.3(3) yes 2_656 . .
Ru(1) O(3) C(3) 116.2(3) yes . . .
Ru(1) O(4) C(3) 116.6(4) yes 2_656 . .
Ru(2) O(5) C(5) 116.0(3) yes . . .
Ru(2) O(6) C(5) 117.1(3) yes 2_667 . .
Ru(2) O(7) C(7) 116.8(4) yes . . .
Ru(2) O(8) C(7) 116.1(3) yes 2_667 . .
Ru(1) N(1) C(9) 157.3(4) yes . . .
Ru(2) N(2) C(11) 151.8(4) yes . . .
O(1) C(1) O(2) 127.0(5) yes . . .
O(1) C(1) C(2) 117.0(6) yes . . .
O(2) C(1) C(2) 115.8(5) yes . . .
F(1) C(2) F(2) 107.4(6) yes . . .
F(1) C(2) F(3) 105.6(5) yes . . .
F(1) C(2) C(1) 111.2(5) yes . . .
F(2) C(2) F(3) 109.4(6) yes . . .
F(2) C(2) C(1) 110.1(5) yes . . .
F(3) C(2) C(1) 112.9(6) yes . . .
O(3) C(3) O(4) 128.0(5) yes . . .
O(3) C(3) C(4) 114.8(5) yes . . .
O(4) C(3) C(4) 117.0(5) yes . . .
F(4) C(4) F(5) 109.0(6) yes . . .
F(4) C(4) F(6) 107.3(5) yes . . .
F(4) C(4) C(3) 109.3(4) yes . . .
F(5) C(4) F(6) 108.3(5) yes . . .
F(5) C(4) C(3) 112.0(5) yes . . .
F(6) C(4) C(3) 110.8(6) yes . . .
O(5) C(5) O(6) 127.8(5) yes . . .
O(5) C(5) C(6) 114.5(5) yes . . .
O(6) C(5) C(6) 117.6(5) yes . . .
F(7) C(6) F(8) 108.4(5) yes . . .
F(7) C(6) F(9) 107.3(4) yes . . .
F(7) C(6) C(5) 112.1(5) yes . . .
F(8) C(6) F(9) 108.2(5) yes . . .
F(8) C(6) C(5) 109.5(4) yes . . .
F(9) C(6) C(5) 111.2(5) yes . . .
O(7) C(7) O(8) 128.0(5) yes . . .
O(7) C(7) C(8) 116.4(6) yes . . .
O(8) C(7) C(8) 115.6(5) yes . . .
F(10) C(8) F(11) 108.3(5) yes . . .
F(10) C(8) F(12) 106.5(6) yes . . .
F(10) C(8) C(7) 112.8(6) yes . . .
F(11) C(8) F(12) 106.1(5) yes . . .
F(11) C(8) C(7) 111.6(6) yes . . .
F(12) C(8) C(7) 111.2(5) yes . . .
N(1) C(9) C(10) 176.6(6) yes . . .
C(9) C(10) C(11) 117.5(4) yes . . .
C(9) C(10) C(12) 121.9(5) yes . . .
C(11) C(10) C(12) 120.6(5) yes . . .
N(2) C(11) C(10) 179.4(5) yes . . .
C(10) C(12) C(13) 121.8(5) yes . . .
C(10) C(12) C(14) 120.8(5) yes . . 2_657
C(13) C(12) C(14) 117.4(4) yes . . 2_657
C(12) C(13) C(14) 121.4(5) yes . . .
C(12) C(14) C(13) 121.1(5) yes 2_657 . .
C(16) C(15) C(28) 119.0(10) yes . . .
C(15) C(16) C(17) 123.3(10) yes . . .
C(16) C(17) C(18) 121.1(12) yes . . .
C(17) C(18) C(19) 120.7(13) yes . . .
C(18) C(19) C(20) 119.5(11) yes . . .
C(18) C(19) C(28) 119.6(9) yes . . .
C(20) C(19) C(28) 120.9(10) yes . . .
C(19) C(20) C(21) 117.8(11) yes . . .
C(20) C(21) C(22) 122.7(10) yes . . .
C(20) C(21) C(26) 120.7(9) yes . . .
C(22) C(21) C(26) 116.5(7) yes . . .
C(21) C(22) C(23) 117.1(10) yes . . .
C(22) C(23) C(24) 124.7(10) yes . . .
C(23) C(24) C(25) 122.2(11) yes . . .
C(24) C(25) C(26) 121.8(11) yes . . .
C(21) C(26) C(25) 117.7(8) yes . . .
C(21) C(26) C(27) 121.6(8) yes . . .
C(25) C(26) C(27) 120.7(9) yes . . .
C(26) C(27) C(28) 117.7(9) yes . . .
C(15) C(28) C(19) 116.3(9) yes . . .
C(15) C(28) C(27) 122.8(10) yes . . .
C(19) C(28) C(27) 120.9(9) yes . . .
Cl(2) C(29) Cl(3) 58.2(7) yes . . .
Cl(2) C(29) Cl(4) 105.6(10) yes . . .
Cl(2) C(29) Cl(5) 103.2(12) yes . . .
Cl(2) C(29) C(30) 101.8(13) yes . . .
Cl(2) C(29) C(31) 53.9(10) yes . . .
Cl(2) C(29) C(32) 26.5(9) yes . . .
Cl(3) C(29) Cl(4) 49.5(6) yes . . .
Cl(3) C(29) Cl(5) 156.8(15) yes . . .
Cl(3) C(29) C(30) 105.0(15) yes . . .
Cl(3) C(29) C(31) 109.2(14) yes . . .
Cl(3) C(29) C(32) 79.2(12) yes . . .
Cl(4) C(29) Cl(5) 138.8(12) yes . . .
Cl(4) C(29) C(30) 110.3(16) yes . . .
Cl(4) C(29) C(31) 158.6(15) yes . . .
Cl(4) C(29) C(32) 118.7(13) yes . . .
Cl(5) C(29) C(30) 91.7(12) yes . . .
Cl(5) C(29) C(31) 60.1(11) yes . . .
Cl(5) C(29) C(32) 79.3(13) yes . . .
C(30) C(29) C(31) 72.7(14) yes . . .
C(30) C(29) C(32) 114.0(16) yes . . .
C(31) C(29) C(32) 46.2(13) yes . . .
Cl(6) C(30) Cl(7) 127.5(11) yes . . .
Cl(6) C(30) Cl(8) 113.1(10) yes . . .
Cl(6) C(30) C(29) 106.3(13) yes . . .
Cl(6) C(30) C(31) 138.6(14) yes . . .
Cl(7) C(30) Cl(8) 22.1(5) yes . . .
Cl(7) C(30) C(29) 115.9(17) yes . . .
Cl(7) C(30) C(31) 56.0(10) yes . . .
Cl(8) C(30) C(29) 112.1(16) yes . . .
Cl(8) C(30) C(31) 52.7(9) yes . . .
C(29) C(30) C(31) 60.9(13) yes . . .
Cl(2) C(31) Cl(5) 111.5(13) yes . . .
Cl(2) C(31) Cl(7) 110.8(15) yes . . .
Cl(2) C(31) Cl(8) 132.6(17) yes . . .
Cl(2) C(31) C(29) 64.7(11) yes . . .
Cl(2) C(31) C(30) 91.5(14) yes . . .
Cl(2) C(31) C(32) 31.5(13) yes . . .
Cl(5) C(31) Cl(7) 111.2(16) yes . . .
Cl(5) C(31) Cl(8) 95.1(14) yes . . .
Cl(5) C(31) C(29) 59.8(11) yes . . .
Cl(5) C(31) C(30) 77.7(13) yes . . .
Cl(5) C(31) C(32) 92.5(17) yes . . .
Cl(7) C(31) Cl(8) 22.2(5) yes . . .
Cl(7) C(31) C(29) 95.5(16) yes . . .
Cl(7) C(31) C(30) 49.8(10) yes . . .
Cl(7) C(31) C(32) 142(2) yes . . .
Cl(8) C(31) C(29) 100.8(17) yes . . .
Cl(8) C(31) C(30) 55.7(10) yes . . .
Cl(8) C(31) C(32) 164(2) yes . . .
C(29) C(31) C(30) 46.3(11) yes . . .
C(29) C(31) C(32) 71.0(18) yes . . .
C(30) C(31) C(32) 113(2) yes . . .
Cl(1) C(32) Cl(2) 111(3) yes . . .
Cl(1) C(32) Cl(3) 110.9(17) yes . . .
Cl(1) C(32) C(29) 136(2) yes . . .
Cl(1) C(32) C(31) 156(3) yes . . .
Cl(2) C(32) Cl(3) 41.6(18) yes . . .
Cl(2) C(32) C(29) 73(2) yes . . .
Cl(2) C(32) C(31) 87(2) yes . . .
Cl(3) C(32) C(29) 42.4(9) yes . . .
Cl(3) C(32) C(31) 93(2) yes . . .
C(29) C(32) C(31) 62.8(18) yes . . .
C(12) C(13) H(13) 119.280 no . . .
C(14) C(13) H(13) 119.270 no . . .
C(12) C(14) H(14) 119.430 no 2_657 . .
C(13) C(14) H(14) 119.438 no . . .
C(16) C(15) H(15) 120.498 no . . .
C(28) C(15) H(15) 120.504 no . . .
C(15) C(16) H(16) 118.356 no . . .
C(17) C(16) H(16) 118.333 no . . .
C(16) C(17) H(17) 119.447 no . . .
C(18) C(17) H(17) 119.441 no . . .
C(17) C(18) H(18) 119.640 no . . .
C(19) C(18) H(18) 119.630 no . . .
C(19) C(20) H(20) 121.080 no . . .
C(21) C(20) H(20) 121.083 no . . .
C(21) C(22) H(22) 121.449 no . . .
C(23) C(22) H(22) 121.449 no . . .
C(22) C(23) H(23) 117.663 no . . .
C(24) C(23) H(23) 117.663 no . . .
C(23) C(24) H(24) 118.910 no . . .
C(25) C(24) H(24) 118.917 no . . .
C(24) C(25) H(25) 119.092 no . . .
C(26) C(25) H(25) 119.098 no . . .
C(26) C(27) H(27) 121.124 no . . .
C(28) C(27) H(27) 121.126 no . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl(1) Cl(5) 3.315(10) no . .
Cl(3) Cl(7) 3.339(10) no . .
Cl(4) Cl(6) 3.169(6) no . .
Cl(5) Cl(6) 3.034(10) no . .
Cl(5) C(32) 3.52(3) no . 2_766
F(1) O(1) 2.661(5) no . .
F(1) O(2) 3.428(6) no . .
F(2) O(1) 3.015(6) no . .
F(2) O(2) 3.017(6) no . .
F(3) O(1) 3.440(6) no . .
F(3) O(2) 2.667(5) no . .
F(4) O(3) 2.902(5) no . .
F(4) O(4) 3.135(5) no . .
F(5) O(3) 3.469(6) no . .
F(5) O(4) 2.635(6) no . .
F(6) O(3) 2.696(5) no . .
F(6) O(4) 3.411(5) no . .
F(7) O(5) 2.707(4) no . .
F(7) O(6) 3.413(5) no . .
F(8) O(5) 2.917(5) no . .
F(8) O(6) 3.121(5) no . .
F(9) O(5) 3.479(5) no . .
F(9) O(6) 2.635(4) no . .
F(9) C(13) 3.376(7) no . 2_667
F(9) C(14) 3.260(6) no . 2_667
F(10) O(7) 2.581(6) no . .
F(10) O(8) 3.485(7) no . .
F(11) O(7) 3.292(5) no . .
F(11) O(8) 2.776(5) no . .
F(12) O(7) 3.244(5) no . .
F(12) O(8) 2.832(6) no . .
O(1) C(3) 3.433(6) no . 2_656
O(2) C(3) 3.596(7) no . .
O(2) C(3) 3.437(6) no . 2_656
O(3) C(1) 3.452(6) no . 2_656
O(4) C(1) 3.445(6) no . 2_656
O(5) C(7) 3.565(7) no . .
O(5) C(7) 3.494(6) no . 2_667
O(6) C(7) 3.581(7) no . .
O(6) C(7) 3.461(6) no . 2_667
O(6) C(11) 3.468(7) no . 2_667
O(6) C(13) 3.561(7) no . 2_667
O(7) C(5) 3.568(7) no . .
O(7) C(5) 3.484(6) no . 2_667
O(8) C(5) 3.572(6) no . .
O(8) C(5) 3.486(6) no . 2_667
N(1) C(11) 3.480(8) no . .
N(1) C(12) 3.477(7) no . .
N(1) C(14) 3.565(6) no . 2_657
N(2) C(9) 3.473(8) no . .
N(2) C(12) 3.476(7) no . .
N(2) C(13) 3.579(6) no . .
C(1) C(3) 3.588(7) no . 2_656
C(9) C(14) 2.883(7) no . 2_657
C(11) C(13) 2.867(7) no . .
C(12) C(12) 2.842(7) no . 2_657
C(13) C(13) 2.820(8) no . 2_657
C(14) C(14) 2.822(8) no . 2_657
C(15) C(18) 2.780(19) no . .
C(16) C(19) 2.734(13) no . .
C(17) C(28) 2.809(16) no . .
C(19) C(26) 2.765(15) no . .
C(20) C(27) 2.887(16) no . .
C(21) C(24) 2.773(15) no . .
C(21) C(28) 2.803(14) no . .
C(22) C(25) 2.791(15) no . .
C(23) C(26) 2.753(13) no . .
Cl(1) C(16) 3.562(12) no . 2_657
Cl(1) C(23) 3.491(10) no . 1_655
Cl(2) O(5) 3.382(7) no . .
Cl(3) Cl(7) 3.479(11) no . 2_666
Cl(4) Cl(7) 3.518(10) no . 2_666
Cl(4) F(5) 3.581(8) no . 2_656
Cl(4) O(4) 3.516(7) no . 2_656
Cl(4) N(1) 3.581(7) no . .
Cl(6) F(5) 3.306(7) no . 2_656
Cl(7) Cl(3) 3.479(11) no . 2_666
Cl(7) Cl(4) 3.518(10) no . 2_666
Cl(7) F(7) 3.532(12) no . .
Cl(7) O(2) 3.597(11) no . 1_565
Cl(8) F(3) 3.391(10) no . 1_565
Cl(8) O(2) 3.307(9) no . 1_565
F(1) F(4) 2.926(7) no . 1_655
F(1) F(7) 3.595(6) no . 1_545
F(1) F(8) 3.051(6) no . 1_545
F(1) F(9) 3.574(6) no . 1_545
F(1) F(11) 3.582(6) no . 1_645
F(2) F(2) 3.294(8) no . 2_756
F(3) Cl(8) 3.391(10) no . 1_545
F(3) F(7) 3.475(6) no . 1_545
F(3) F(8) 3.581(7) no . 1_545
F(3) C(31) 3.26(3) no . 1_545
F(4) F(1) 2.926(7) no . 1_455
F(4) F(11) 2.805(5) no . 1_545
F(5) Cl(4) 3.581(8) no . 2_656
F(5) Cl(6) 3.306(7) no . 2_656
F(5) F(7) 3.445(6) no . 1_545
F(5) F(10) 3.443(7) no . 1_545
F(5) F(11) 3.187(6) no . 1_545
F(5) O(7) 3.579(5) no . 1_545
F(5) C(7) 3.597(7) no . 1_545
F(5) C(8) 3.564(8) no . 1_545
F(6) F(7) 3.153(5) no . 1_545
F(6) F(9) 3.042(5) no . 1_545
F(6) F(11) 3.070(5) no . 1_545
F(6) O(5) 3.581(5) no . 1_545
F(6) O(6) 3.080(5) no . 1_545
F(6) O(8) 3.361(5) no . 1_545
F(6) C(5) 2.997(6) no . 1_545
F(6) C(6) 3.213(6) no . 1_545
F(6) C(7) 3.383(7) no . 1_545
F(7) Cl(7) 3.532(12) no . .
F(7) F(1) 3.595(6) no . 1_565
F(7) F(3) 3.475(6) no . 1_565
F(7) F(5) 3.445(6) no . 1_565
F(7) F(6) 3.153(5) no . 1_565
F(7) O(1) 3.522(5) no . 1_565
F(7) O(2) 3.382(4) no . 1_565
F(7) O(3) 3.371(5) no . 1_565
F(7) O(4) 3.241(5) no . 1_565
F(7) C(1) 3.207(6) no . 1_565
F(7) C(3) 3.012(6) no . 1_565
F(7) C(4) 3.366(7) no . 1_565
F(7) C(31) 3.42(3) no . .
F(8) F(1) 3.051(6) no . 1_565
F(8) F(3) 3.581(7) no . 1_565
F(8) F(10) 2.778(5) no . 1_655
F(8) F(11) 3.355(6) no . 1_655
F(8) F(12) 3.336(6) no . 1_655
F(8) C(8) 3.388(8) no . 1_655
F(9) F(1) 3.574(6) no . 1_565
F(9) F(6) 3.042(5) no . 1_565
F(9) O(1) 3.456(5) no . 1_565
F(9) O(3) 3.244(5) no . 1_565
F(9) C(20) 3.441(12) no . 2_667
F(10) F(5) 3.443(7) no . 1_565
F(10) F(8) 2.778(5) no . 1_455
F(10) F(12) 3.427(6) no . 2_567
F(11) F(1) 3.582(6) no . 1_465
F(11) F(4) 2.805(5) no . 1_565
F(11) F(5) 3.187(6) no . 1_565
F(11) F(6) 3.070(5) no . 1_565
F(11) F(8) 3.355(6) no . 1_455
F(11) C(4) 3.221(7) no . 1_565
F(11) C(20) 3.336(10) no . 2_567
F(12) F(8) 3.336(6) no . 1_455
F(12) F(10) 3.427(6) no . 2_567
F(12) F(12) 2.826(6) no . 2_567
F(12) C(8) 3.571(8) no . 2_567
F(12) C(22) 3.540(10) no . 2_567
O(1) F(7) 3.522(5) no . 1_545
O(1) F(9) 3.456(5) no . 1_545
O(2) Cl(7) 3.597(11) no . 1_545
O(2) Cl(8) 3.307(9) no . 1_545
O(2) F(7) 3.382(4) no . 1_545
O(2) C(24) 3.520(14) no . 2_656
O(3) F(7) 3.371(5) no . 1_545
O(3) F(9) 3.244(5) no . 1_545
O(3) C(25) 3.590(10) no . .
O(4) Cl(4) 3.516(7) no . 2_656
O(4) F(7) 3.241(5) no . 1_545
O(5) Cl(2) 3.382(7) no . .
O(5) F(6) 3.581(5) no . 1_565
O(6) F(6) 3.080(5) no . 1_565
O(7) F(5) 3.579(5) no . 1_565
O(8) F(6) 3.361(5) no . 1_565
N(1) Cl(4) 3.581(7) no . .
N(1) C(17) 3.508(11) no . 2_657
N(1) C(24) 3.456(10) no . .
C(1) F(7) 3.207(6) no . 1_545
C(3) F(7) 3.012(6) no . 1_545
C(4) F(7) 3.366(7) no . 1_545
C(4) F(11) 3.221(7) no . 1_545
C(5) F(6) 2.997(6) no . 1_565
C(6) F(6) 3.213(6) no . 1_565
C(7) F(5) 3.597(7) no . 1_565
C(7) F(6) 3.383(7) no . 1_565
C(8) F(5) 3.564(8) no . 1_565
C(8) F(8) 3.388(8) no . 1_455
C(8) F(12) 3.571(8) no . 2_567
C(9) C(16) 3.500(11) no . 2_657
C(9) C(17) 3.243(10) no . 2_657
C(9) C(18) 3.577(10) no . 2_657
C(9) C(23) 3.589(10) no . .
C(9) C(24) 3.264(10) no . .
C(9) C(25) 3.537(10) no . .
C(10) C(15) 3.393(9) no . 2_657
C(10) C(16) 3.310(9) no . 2_657
C(10) C(17) 3.494(10) no . 2_657
C(10) C(22) 3.491(8) no . .
C(10) C(23) 3.421(9) no . .
C(10) C(24) 3.523(11) no . .
C(11) C(15) 3.335(8) no . 2_657
C(11) C(16) 3.358(9) no . 2_657
C(11) C(22) 3.431(9) no . .
C(11) C(23) 3.480(10) no . .
C(12) C(15) 3.580(9) no . 2_657
C(12) C(19) 3.428(8) no . 2_657
C(12) C(21) 3.362(8) no . .
C(12) C(26) 3.412(8) no . .
C(12) C(28) 3.329(9) no . 2_657
C(13) C(20) 3.391(9) no . .
C(13) C(21) 3.418(8) no . .
C(13) C(27) 3.340(8) no . 2_657
C(13) C(28) 3.393(8) no . 2_657
C(14) C(19) 3.354(9) no . .
C(14) C(20) 3.497(9) no . .
C(14) C(26) 3.339(7) no . 2_657
C(14) C(27) 3.386(9) no . 2_657
C(15) C(10) 3.393(9) no . 2_657
C(15) C(11) 3.335(8) no . 2_657
C(15) C(12) 3.580(9) no . 2_657
C(15) C(21) 3.452(10) no . 2_557
C(15) C(26) 3.416(9) no . 2_557
C(16) Cl(1) 3.562(12) no . 2_657
C(16) C(9) 3.500(11) no . 2_657
C(16) C(10) 3.310(9) no . 2_657
C(16) C(11) 3.358(9) no . 2_657
C(16) C(25) 3.430(10) no . 2_557
C(16) C(26) 3.444(10) no . 2_557
C(17) N(1) 3.508(11) no . 2_657
C(17) C(9) 3.243(10) no . 2_657
C(17) C(10) 3.494(10) no . 2_657
C(17) C(25) 3.484(12) no . 2_557
C(18) C(9) 3.577(10) no . 2_657
C(19) C(12) 3.428(8) no . 2_657
C(19) C(14) 3.354(9) no . .
C(19) C(27) 3.368(10) no . 2_557
C(20) F(9) 3.441(12) no . 2_667
C(20) F(11) 3.336(10) no . 2_567
C(20) C(13) 3.391(9) no . .
C(20) C(14) 3.497(9) no . .
C(21) C(12) 3.362(8) no . .
C(21) C(13) 3.418(8) no . .
C(21) C(15) 3.452(10) no . 2_557
C(22) F(12) 3.540(10) no . 2_567
C(22) C(10) 3.491(8) no . .
C(22) C(11) 3.431(9) no . .
C(23) Cl(1) 3.491(10) no . 1_455
C(23) C(9) 3.589(10) no . .
C(23) C(10) 3.421(9) no . .
C(23) C(11) 3.480(10) no . .
C(24) O(2) 3.520(14) no . 2_656
C(24) N(1) 3.456(10) no . .
C(24) C(9) 3.264(10) no . .
C(24) C(10) 3.523(11) no . .
C(25) O(3) 3.590(10) no . .
C(25) C(9) 3.537(10) no . .
C(25) C(16) 3.430(10) no . 2_557
C(25) C(17) 3.484(12) no . 2_557
C(26) C(12) 3.412(8) no . .
C(26) C(14) 3.339(7) no . 2_657
C(26) C(15) 3.416(9) no . 2_557
C(26) C(16) 3.444(10) no . 2_557
C(27) C(13) 3.340(8) no . 2_657
C(27) C(14) 3.386(9) no . 2_657
C(27) C(19) 3.368(10) no . 2_557
C(27) C(28) 3.391(9) no . 2_557
C(28) C(12) 3.329(9) no . 2_657
C(28) C(13) 3.393(8) no . 2_657
C(28) C(27) 3.391(9) no . 2_557
C(28) C(28) 3.384(9) no . 2_557
C(30) C(30) 3.34(3) no . 2_666
C(31) F(3) 3.26(3) no . 1_565
C(31) F(7) 3.42(3) no . .
F(6) H(13) 3.2458 no . 2_657
F(6) H(14) 3.3866 no . 2_657
F(9) H(13) 2.8813 no . 2_667
F(9) H(14) 2.6542 no . 2_667
O(3) H(14) 2.9273 no . 2_657
O(6) H(13) 2.6348 no . 2_667
N(1) H(14) 2.9665 no . 2_657
N(2) H(13) 2.9856 no . .
C(5) H(13) 3.5336 no . 2_667
C(9) H(14) 2.5615 no . 2_657
C(10) H(13) 2.6640 no . .
C(10) H(14) 2.6567 no . 2_657
C(11) H(13) 2.5498 no . .
C(12) H(13) 3.2895 no . 2_657
C(12) H(14) 3.2846 no . .
C(13) H(14) 3.3476 no . 2_657
C(14) H(13) 3.3481 no . 2_657
C(15) H(17) 3.2419 no . .
C(15) H(27) 2.6769 no . .
C(16) H(18) 3.1711 no . .
C(17) H(15) 3.2476 no . .
C(18) H(16) 3.1535 no . .
C(18) H(20) 2.6722 no . .
C(19) H(15) 3.3096 no . .
C(19) H(17) 3.2379 no . .
C(19) H(27) 3.3167 no . .
C(20) H(18) 2.6471 no . .
C(20) H(22) 2.7227 no . .
C(21) H(23) 3.2626 no . .
C(21) H(25) 3.3216 no . .
C(21) H(27) 3.3653 no . .
C(22) H(20) 2.6658 no . .
C(22) H(24) 3.1961 no . .
C(23) H(25) 3.1673 no . .
C(24) H(22) 3.2157 no . .
C(25) H(23) 3.1515 no . .
C(25) H(27) 2.6132 no . .
C(26) H(20) 3.3170 no . .
C(26) H(22) 3.3967 no . .
C(26) H(24) 3.2069 no . .
C(27) H(15) 2.6850 no . .
C(27) H(25) 2.5840 no . .
C(28) H(16) 3.2677 no . .
C(28) H(18) 3.3368 no . .
C(28) H(20) 3.3615 no . .
H(13) H(14) 2.2619 no . .
H(15) H(16) 2.2993 no . .
H(15) H(27) 2.5441 no . .
H(16) H(17) 2.2765 no . .
H(17) H(18) 2.2350 no . .
H(18) H(20) 2.4873 no . .
H(20) H(22) 2.5671 no . .
H(22) H(23) 2.2596 no . .
H(23) H(24) 2.2446 no . .
H(24) H(25) 2.2256 no . .
H(25) H(27) 2.4263 no . .
Cl(1) H(16) 2.6526 no . 2_657
Cl(1) H(23) 3.2298 no . 1_655
Cl(2) H(16) 3.2875 no . 2_657
Cl(3) H(16) 3.0384 no . 2_657
Cl(4) H(16) 3.4352 no . 2_657
Cl(4) H(17) 3.2941 no . 2_657
Cl(5) H(23) 3.4740 no . 2_666
Cl(6) H(23) 2.8220 no . 2_666
Cl(7) H(24) 3.4905 no . 2_666
Cl(8) H(23) 3.2447 no . 2_666
Cl(8) H(24) 2.9036 no . 2_666
F(1) H(18) 2.7967 no . 2_657
F(2) H(17) 3.1174 no . 1_654
F(3) H(24) 3.1661 no . 2_656
F(4) H(18) 3.3614 no . 2_557
F(4) H(25) 2.8210 no . .
F(4) H(27) 2.8901 no . .
F(6) H(27) 2.9388 no . .
F(8) H(20) 3.2370 no . 2_667
F(9) H(18) 3.0640 no . 2_667
F(9) H(20) 2.8349 no . 2_667
F(11) H(15) 3.3061 no . 1_565
F(11) H(18) 3.5308 no . 2_567
F(11) H(20) 2.6867 no . 2_567
F(11) H(27) 3.2560 no . 1_565
F(12) H(20) 3.0592 no . 2_567
F(12) H(22) 2.8532 no . 2_567
O(1) H(17) 3.4623 no . 2_657
O(1) H(18) 3.1675 no . 2_657
O(2) H(24) 2.7278 no . 2_656
O(2) H(25) 3.3756 no . 2_656
O(3) H(25) 2.9035 no . .
O(6) H(22) 3.5370 no . 2_667
O(7) H(22) 3.3155 no . .
O(8) H(15) 2.9612 no . 1_565
N(1) H(17) 3.2968 no . 2_657
N(1) H(24) 3.2323 no . .
N(2) H(15) 3.4352 no . 2_657
N(2) H(22) 3.5572 no . .
C(1) H(24) 3.5913 no . 2_656
C(3) H(25) 3.5036 no . .
C(4) H(25) 3.5002 no . .
C(4) H(27) 3.4768 no . .
C(6) H(20) 3.5332 no . 2_667
C(8) H(20) 3.4394 no . 2_567
C(9) H(17) 3.3247 no . 2_657
C(9) H(24) 3.3372 no . .
C(11) H(15) 3.3468 no . 2_657
C(11) H(16) 3.3867 no . 2_657
C(11) H(22) 3.4872 no . .
C(11) H(23) 3.5739 no . .
C(13) H(27) 3.5142 no . 2_657
C(14) H(27) 3.5987 no . 2_657
C(17) H(25) 3.3857 no . 2_557
C(18) H(14) 3.4878 no . .
C(18) H(27) 3.4052 no . 2_557
C(19) H(14) 3.5361 no . .
C(19) H(27) 3.2873 no . 2_557
C(20) H(13) 3.5223 no . .
C(20) H(15) 3.4590 no . 2_557
C(21) H(15) 3.3696 no . 2_557
C(24) H(16) 3.4801 no . 2_557
C(25) H(14) 3.4768 no . 2_657
C(25) H(16) 3.5359 no . 2_557
C(26) H(14) 3.4947 no . 2_657
C(27) H(13) 3.5088 no . 2_657
C(27) H(14) 3.5714 no . 2_657
C(30) H(23) 3.5926 no . 2_666
C(32) H(16) 3.3233 no . 2_657
H(13) C(20) 3.5223 no . .
H(13) C(27) 3.5088 no . 2_657
H(13) H(15) 3.5968 no . 2_657
H(13) H(20) 3.5310 no . .
H(13) H(27) 3.4410 no . 2_657
H(14) C(18) 3.4878 no . .
H(14) C(19) 3.5361 no . .
H(14) C(25) 3.4768 no . 2_657
H(14) C(26) 3.4947 no . 2_657
H(14) C(27) 3.5714 no . 2_657
H(14) H(18) 3.4991 no . .
H(14) H(25) 3.4543 no . 2_657
H(14) H(27) 3.5746 no . 2_657
H(15) F(11) 3.3061 no . 1_545
H(15) O(8) 2.9612 no . 1_545
H(15) N(2) 3.4352 no . 2_657
H(15) C(11) 3.3468 no . 2_657
H(15) C(20) 3.4590 no . 2_557
H(15) C(21) 3.3696 no . 2_557
H(15) H(13) 3.5968 no . 2_657
H(16) Cl(1) 2.6526 no . 2_657
H(16) Cl(2) 3.2875 no . 2_657
H(16) Cl(3) 3.0384 no . 2_657
H(16) Cl(4) 3.4352 no . 2_657
H(16) C(11) 3.3867 no . 2_657
H(16) C(24) 3.4801 no . 2_557
H(16) C(25) 3.5359 no . 2_557
H(16) C(32) 3.3233 no . 2_657
H(17) Cl(4) 3.2941 no . 2_657
H(17) F(2) 3.1174 no . 1_456
H(17) O(1) 3.4623 no . 2_657
H(17) N(1) 3.2968 no . 2_657
H(17) C(9) 3.3247 no . 2_657
H(17) H(25) 3.4057 no . 2_557
H(18) F(1) 2.7967 no . 2_657
H(18) F(4) 3.3614 no . 2_557
H(18) F(9) 3.0640 no . 2_667
H(18) F(11) 3.5308 no . 2_567
H(18) O(1) 3.1675 no . 2_657
H(18) H(14) 3.4991 no . .
H(20) F(8) 3.2370 no . 2_667
H(20) F(9) 2.8349 no . 2_667
H(20) F(11) 2.6867 no . 2_567
H(20) F(12) 3.0592 no . 2_567
H(20) C(6) 3.5332 no . 2_667
H(20) C(8) 3.4394 no . 2_567
H(20) H(13) 3.5310 no . .
H(22) F(12) 2.8532 no . 2_567
H(22) O(6) 3.5370 no . 2_667
H(22) O(7) 3.3155 no . .
H(22) N(2) 3.5572 no . .
H(22) C(11) 3.4872 no . .
H(23) Cl(1) 3.2298 no . 1_455
H(23) Cl(5) 3.4740 no . 2_666
H(23) Cl(6) 2.8220 no . 2_666
H(23) Cl(8) 3.2447 no . 2_666
H(23) C(11) 3.5739 no . .
H(23) C(30) 3.5926 no . 2_666
H(24) Cl(7) 3.4905 no . 2_666
H(24) Cl(8) 2.9036 no . 2_666
H(24) F(3) 3.1661 no . 2_656
H(24) O(2) 2.7278 no . 2_656
H(24) N(1) 3.2323 no . .
H(24) C(1) 3.5913 no . 2_656
H(24) C(9) 3.3372 no . .
H(25) F(4) 2.8210 no . .
H(25) O(2) 3.3756 no . 2_656
H(25) O(3) 2.9035 no . .
H(25) C(3) 3.5036 no . .
H(25) C(4) 3.5002 no . .
H(25) C(17) 3.3857 no . 2_557
H(25) H(14) 3.4543 no . 2_657
H(25) H(17) 3.4057 no . 2_557
H(27) F(4) 2.8901 no . .
H(27) F(6) 2.9388 no . .
H(27) F(11) 3.2560 no . 1_545
H(27) C(4) 3.4768 no . .
H(27) C(13) 3.5142 no . 2_657
H(27) C(14) 3.5987 no . 2_657
H(27) C(18) 3.4052 no . 2_557
H(27) C(19) 3.2873 no . 2_557
H(27) H(13) 3.4410 no . 2_657
H(27) H(14) 3.5746 no . 2_657

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
