# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Rh_2_ppeb_4_THF
_database_code_depnum_ccdc_archive 'CCDC 1049445'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_date             2015-02-13T19:29:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Rh_2_ppeb_4_THF
;
_chemical_formula_moiety         'C68 H32 F20 O10 Rh2'
_chemical_formula_sum            'C68 H32 F20 O10 Rh2'
_chemical_formula_weight         1594.76
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.64491(74)
_cell_length_b                   27.22668(140)
_cell_length_c                   8.89324(38)
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 107.48220(123)
_cell_angle_gamma                90.000(0)
_cell_volume                     4306.03(34)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15559
_cell_measurement_theta_min      2.995
_cell_measurement_theta_max      27.495
_cell_measurement_wavelength     0.710747

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_T_max  1.0000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_radiation_monochromator  confocal
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_number            16842
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3892
_reflns_number_gt                3549
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0609P)²+53.6316P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3892
_refine_ls_number_parameters     238
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.066
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5758(3) 0.0661(2) 0.6957(6) 0.0273(11) Uani 1 1 d . . .
C2 C 0.6183(3) 0.1029(2) 0.8130(6) 0.0279(12) Uani 1 1 d . . .
C3 C 0.6957(3) 0.1088(2) 0.8417(7) 0.0346(13) Uani 1 1 d . . .
H3 H 0.7211 0.0898 0.7873 0.041 Uiso 1 1 calc R . .
C4 C 0.7344(4) 0.1429(2) 0.9513(8) 0.0426(15) Uani 1 1 d . . .
H4 H 0.786 0.1465 0.9706 0.051 Uiso 1 1 calc R . .
C5 C 0.6970(4) 0.1721(2) 1.0338(7) 0.0373(14) Uani 1 1 d . . .
C6 C 0.6186(4) 0.1664(2) 1.0020(7) 0.0384(14) Uani 1 1 d . . .
H6 H 0.5927 0.1861 1.0537 0.046 Uiso 1 1 calc R . .
C7 C 0.5801(4) 0.1319(2) 0.8948(7) 0.0346(13) Uani 1 1 d . . .
H7 H 0.5287 0.1277 0.8766 0.042 Uiso 1 1 calc R . .
C8 C 0.7346(4) 0.2083(3) 1.1458(8) 0.0465(17) Uani 1 1 d . . .
C9 C 0.7630(4) 0.2391(3) 1.2435(8) 0.0472(17) Uani 1 1 d . . .
C10 C 0.7922(4) 0.2764(3) 1.3582(8) 0.0481(18) Uani 1 1 d . . .
C11 C 0.8674(5) 0.2802(3) 1.4390(12) 0.074(3) Uani 1 1 d . . .
C12 C 0.8960(5) 0.3168(3) 1.5457(13) 0.084(3) Uani 1 1 d . . .
C13 C 0.8482(4) 0.3506(3) 1.5799(8) 0.052(2) Uani 1 1 d . . .
C14 C 0.7731(5) 0.3476(3) 1.5039(9) 0.057(2) Uani 1 1 d . . .
C15 C 0.7462(4) 0.3113(3) 1.3933(8) 0.054(2) Uani 1 1 d . . .
C16 C 0.6099(5) 0 0.1321(10) 0.038(2) Uani 1 2 d S A .
H16A H 0.5805 0.029 0.0898 0.046 Uiso 0.5 1 calc PR . .
H16B H 0.5805 -0.029 0.0898 0.046 Uiso 0.5 1 calc PR . .
C17 C 0.6839(6) 0 0.0898(12) 0.056(3) Uani 1 2 d S . .
H17A H 0.6786 -0.0176 -0.0078 0.068 Uiso 0.5 1 calc PR A .
H17B H 0.7008 0.0332 0.0798 0.068 Uiso 0.5 1 calc PR . .
C18 C 0.7355(8) -0.0253(7) 0.224(2) 0.076(6) Uani 0.5 1 d P A -1
H18A H 0.7876 -0.0186 0.2319 0.091 Uiso 0.5 1 calc PR A -1
H18B H 0.727 -0.0605 0.2192 0.091 Uiso 0.5 1 calc PR A -1
C19 C 0.7110(6) 0 0.3640(13) 0.066(3) Uani 1 2 d S . .
H19A H 0.7278 -0.0191 0.4603 0.079 Uiso 0.5 1 calc PR A .
H19B H 0.7306 0.0331 0.3844 0.079 Uiso 0.5 1 calc PR . .
O1 O 0.6041(2) 0.05208(14) 0.5907(5) 0.0319(9) Uani 1 1 d . A .
O2 O 0.5131(2) 0.05230(14) 0.7121(4) 0.0277(8) Uani 1 1 d . . .
O3 O 0.6311(3) 0 0.3019(7) 0.0431(15) Uani 1 2 d S A .
F1 F 0.9141(4) 0.2470(2) 1.4106(12) 0.168(5) Uani 1 1 d . . .
F2 F 0.9682(4) 0.3190(3) 1.6245(11) 0.160(3) Uani 1 1 d U . .
F3 F 0.8759(3) 0.38573(16) 1.6862(5) 0.0634(13) Uani 1 1 d . . .
F4 F 0.7266(3) 0.3800(3) 1.5362(7) 0.104(2) Uani 1 1 d . . .
F5 F 0.6726(3) 0.3087(3) 1.3233(7) 0.104(2) Uani 1 1 d . . .
Rh1 Rh 0.54744(3) 0 0.43492(6) 0.0213(2) Uani 1 2 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.262(7) . ?
C1 O2 1.278(7) . ?
C1 C2 1.491(8) . ?
C2 C3 1.396(8) . ?
C2 C7 1.403(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.93 . ?
C4 C5 1.403(10) . ?
C4 H4 0.93 . ?
C5 C6 1.411(9) . ?
C5 C8 1.426(9) . ?
C6 C7 1.377(8) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.209(9) . ?
C9 C10 1.426(9) . ?
C10 C11 1.375(11) . ?
C10 C15 1.378(11) . ?
C11 F1 1.330(11) . ?
C11 C12 1.369(12) . ?
C12 F2 1.319(10) . ?
C12 C13 1.378(13) . ?
C13 F3 1.335(8) . ?
C13 C14 1.362(11) . ?
C14 F4 1.326(10) . ?
C14 C15 1.380(10) . ?
C15 F5 1.328(8) . ?
C16 O3 1.442(10) . ?
C16 C17 1.535(13) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.458(19) 6 ?
C17 C18 1.458(19) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.606(19) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 O3 1.425(12) . ?
C19 C18 1.606(19) 6 ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
O1 Rh1 2.041(4) . ?
O2 Rh1 2.031(4) 5_656 ?
O3 Rh1 2.222(6) . ?
Rh1 O2 2.031(4) 2_656 ?
Rh1 O2 2.031(4) 5_656 ?
Rh1 O1 2.041(4) 6 ?
Rh1 Rh1 2.3875(13) 5_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 126.5(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 115.5(5) . . ?
C3 C2 C7 119.9(5) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 119.6(5) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 C8 122.6(6) . . ?
C6 C5 C8 118.7(6) . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C5 176.3(8) . . ?
C8 C9 C10 176.7(9) . . ?
C11 C10 C15 115.9(7) . . ?
C11 C10 C9 122.6(8) . . ?
C15 C10 C9 121.5(7) . . ?
F1 C11 C12 119.1(8) . . ?
F1 C11 C10 118.1(7) . . ?
C12 C11 C10 122.8(9) . . ?
F2 C12 C11 121.6(10) . . ?
F2 C12 C13 118.5(8) . . ?
C11 C12 C13 119.8(8) . . ?
F3 C13 C14 121.1(8) . . ?
F3 C13 C12 119.7(7) . . ?
C14 C13 C12 119.2(7) . . ?
F4 C14 C13 119.6(7) . . ?
F4 C14 C15 120.6(7) . . ?
C13 C14 C15 119.8(8) . . ?
F5 C15 C10 119.0(7) . . ?
F5 C15 C14 118.4(8) . . ?
C10 C15 C14 122.6(7) . . ?
O3 C16 C17 105.9(7) . . ?
O3 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O3 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C18 56.3(17) 6 . ?
C18 C17 C16 102.7(8) 6 . ?
C18 C17 C16 102.7(8) . . ?
C18 C17 H17A 145.9 6 . ?
C18 C17 H17A 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C18 C17 H17B 58.8 6 . ?
C18 C17 H17B 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C17 C18 C19 99.2(9) . . ?
C17 C18 H18A 111.9 . . ?
C19 C18 H18A 111.9 . . ?
C17 C18 H18B 111.9 . . ?
C19 C18 H18B 111.9 . . ?
H18A C18 H18B 109.6 . . ?
O3 C19 C18 102.0(9) . . ?
O3 C19 C18 102.0(9) . 6 ?
C18 C19 C18 50.7(14) . 6 ?
O3 C19 H19A 111.4 . . ?
C18 C19 H19A 111.4 . . ?
C18 C19 H19A 145.5 6 . ?
O3 C19 H19B 111.4 . . ?
C18 C19 H19B 111.4 . . ?
C18 C19 H19B 64.4 6 . ?
H19A C19 H19B 109.2 . . ?
C1 O1 Rh1 117.8(3) . . ?
C1 O2 Rh1 119.0(3) . 5_656 ?
C19 O3 C16 109.3(7) . . ?
C19 O3 Rh1 127.8(6) . . ?
C16 O3 Rh1 122.9(5) . . ?
O2 Rh1 O2 89.0(2) 2_656 5_656 ?
O2 Rh1 O1 91.38(16) 2_656 . ?
O2 Rh1 O1 176.59(15) 5_656 . ?
O2 Rh1 O1 176.59(15) 2_656 6 ?
O2 Rh1 O1 91.38(16) 5_656 6 ?
O1 Rh1 O1 88.0(2) . 6 ?
O2 Rh1 O3 90.05(15) 2_656 . ?
O2 Rh1 O3 90.05(15) 5_656 . ?
O1 Rh1 O3 93.33(16) . . ?
O1 Rh1 O3 93.33(16) 6 . ?
O2 Rh1 Rh1 87.84(11) 2_656 5_656 ?
O2 Rh1 Rh1 87.84(11) 5_656 5_656 ?
O1 Rh1 Rh1 88.79(11) . 5_656 ?
O1 Rh1 Rh1 88.79(11) 6 5_656 ?
O3 Rh1 Rh1 177.05(16) . 5_656 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# SQUEEZE RESULTS (APPEND TO 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
1 0.000 0.000 -0.016 772.1 -6.0
2 0.500 0.500 -0.038 772.0 -6.0
_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_Rh_2_ppeb_4_PN
_database_code_depnum_ccdc_archive 'CCDC 1049446'
_audit_update_record             
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_date             2013-07-01T19:32:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Rh_2_ppeb_4_PN
;
_chemical_formula_moiety         'C170 H132 F40 O26 Rh4'
_chemical_formula_sum            'C170 H132 F40 O26 Rh4'
_chemical_formula_weight         3762.4
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.15258(70)
_cell_length_b                   15.38444(38)
_cell_length_c                   19.50868(42)
_cell_angle_alpha                99.05495(72)
_cell_angle_beta                 96.00454(70)
_cell_angle_gamma                112.85896(70)
_cell_volume                     4069.14(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    26409
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27.465
_cell_measurement_wavelength     0.710747

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.035
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_T_max  1.0000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_radiation_monochromator  confocal
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_number            40282
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             18528
_reflns_number_gt                13311
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1108P)²+2.8188P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18528
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.133

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6381(2) 1.0055(2) 0.09458(14) 0.0190(5) Uani 1 1 d . . .
C2 C 0.7173(2) 1.0135(2) 0.15135(14) 0.0208(5) Uani 1 1 d . . .
C3 C 0.7020(2) 0.9385(2) 0.18682(15) 0.0233(6) Uani 1 1 d . . .
H3 H 0.6429 0.8844 0.1755 0.028 Uiso 1 1 calc R . .
C4 C 0.7749(2) 0.9446(2) 0.23905(16) 0.0250(6) Uani 1 1 d . . .
H4 H 0.7651 0.8936 0.2617 0.03 Uiso 1 1 calc R . .
C5 C 0.8634(2) 1.0270(2) 0.25806(15) 0.0251(6) Uani 1 1 d . . .
C6 C 0.8778(2) 1.1024(2) 0.22293(16) 0.0262(6) Uani 1 1 d . . .
H6 H 0.9358 1.1577 0.2355 0.031 Uiso 1 1 calc R . .
C7 C 0.8053(2) 1.0949(2) 0.16879(15) 0.0229(6) Uani 1 1 d . . .
H7 H 0.8159 1.1444 0.1445 0.028 Uiso 1 1 calc R . .
C8 C 0.9355(2) 1.0299(2) 0.31321(16) 0.0284(6) Uani 1 1 d . . .
C9 C 0.9911(2) 1.0274(3) 0.36045(17) 0.0299(7) Uani 1 1 d . . .
C10 C 1.0522(2) 1.0151(2) 0.41592(16) 0.0275(6) Uani 1 1 d . . .
C11 C 1.0381(2) 0.9237(3) 0.42563(18) 0.0335(7) Uani 1 1 d . . .
C12 C 1.0940(3) 0.9089(3) 0.4794(2) 0.0388(8) Uani 1 1 d . . .
C13 C 1.1645(2) 0.9865(3) 0.52642(18) 0.0353(8) Uani 1 1 d . . .
C14 C 1.1802(2) 1.0783(3) 0.51895(19) 0.0414(9) Uani 1 1 d . . .
C15 C 1.1246(3) 1.0923(3) 0.46410(19) 0.0393(8) Uani 1 1 d . . .
C16 C 0.5088(2) 0.86055(19) -0.08903(14) 0.0195(5) Uani 1 1 d . . .
C17 C 0.5079(2) 0.7828(2) -0.14638(15) 0.0235(6) Uani 1 1 d . . .
C18 C 0.4255(3) 0.6961(2) -0.16847(17) 0.0315(7) Uani 1 1 d . . .
H18 H 0.3727 0.6845 -0.1453 0.038 Uiso 1 1 calc R . .
C19 C 0.4219(3) 0.6269(2) -0.22499(19) 0.0375(8) Uani 1 1 d . . .
H19 H 0.3661 0.5698 -0.2406 0.045 Uiso 1 1 calc R . .
C20 C 0.5015(3) 0.6428(2) -0.25809(16) 0.0343(7) Uani 1 1 d . . .
C21 C 0.5850(3) 0.7290(3) -0.23471(18) 0.0376(8) Uani 1 1 d . . .
H21 H 0.6392 0.7391 -0.256 0.045 Uiso 1 1 calc R . .
C22 C 0.5871(3) 0.7992(2) -0.18017(17) 0.0328(7) Uani 1 1 d . . .
H22 H 0.6417 0.8576 -0.1661 0.039 Uiso 1 1 calc R . .
C23 C 0.5018(3) 0.5727(3) -0.31656(19) 0.0413(9) Uani 1 1 d . . .
C24 C 0.5064(3) 0.5188(3) -0.36524(19) 0.0438(9) Uani 1 1 d . . .
C25 C 0.5137(3) 0.4540(2) -0.42341(17) 0.0384(8) Uani 1 1 d . . .
C26 C 0.4376(3) 0.3681(3) -0.4548(2) 0.0484(10) Uani 1 1 d . . .
C27 C 0.4433(3) 0.3047(3) -0.5107(2) 0.0511(10) Uani 1 1 d . . .
C28 C 0.5268(3) 0.3279(2) -0.53768(17) 0.0357(8) Uani 1 1 d . . .
C29 C 0.6051(3) 0.4127(3) -0.5074(2) 0.0501(10) Uani 1 1 d . . .
C30 C 0.5979(3) 0.4754(3) -0.4510(2) 0.0474(10) Uani 1 1 d . . .
C31 C 0.1358(3) 0.6711(3) 0.0458(3) 0.0519(10) Uani 1 1 d . . .
H31A H 0.0748 0.6249 0.0524 0.078 Uiso 1 1 calc R . .
H31B H 0.175 0.6383 0.0303 0.078 Uiso 1 1 calc R . .
H31C H 0.1242 0.7048 0.0108 0.078 Uiso 1 1 calc R . .
C32 C 0.1878(4) 0.7417(3) 0.1138(3) 0.0591(13) Uani 1 1 d . . .
H32A H 0.197 0.7062 0.1488 0.071 Uiso 1 1 calc R . .
H32B H 0.1462 0.7724 0.1294 0.071 Uiso 1 1 calc R . .
C33 C 0.2857(2) 0.8197(2) 0.11202(18) 0.0303(7) Uani 1 1 d . . .
C34 C 0.3393(3) 0.8921(3) 0.17949(17) 0.0341(7) Uani 1 1 d . . .
H34A H 0.3859 0.9501 0.1687 0.041 Uiso 1 1 calc R . .
H34B H 0.2933 0.9095 0.2031 0.041 Uiso 1 1 calc R . .
C35 C 0.3919(4) 0.8549(4) 0.2284(3) 0.0685(15) Uani 1 1 d . . .
H35A H 0.4249 0.9036 0.2707 0.103 Uiso 1 1 calc R . .
H35B H 0.4385 0.8389 0.2057 0.103 Uiso 1 1 calc R . .
H35C H 0.3459 0.7982 0.2401 0.103 Uiso 1 1 calc R . .
C36 C 0.3616(2) 0.9948(2) 0.40655(14) 0.0198(5) Uani 1 1 d . . .
C37 C 0.2823(2) 0.9865(2) 0.35002(14) 0.0218(6) Uani 1 1 d . . .
C38 C 0.1977(2) 0.9022(2) 0.32945(16) 0.0264(6) Uani 1 1 d . . .
H38 H 0.1892 0.8512 0.3518 0.032 Uiso 1 1 calc R . .
C39 C 0.1248(2) 0.8938(2) 0.27487(16) 0.0280(6) Uani 1 1 d . . .
H39 H 0.0691 0.8364 0.2599 0.034 Uiso 1 1 calc R . .
C40 C 0.1361(2) 0.9713(2) 0.24344(15) 0.0262(6) Uani 1 1 d . . .
C41 C 0.2212(2) 1.0570(2) 0.26570(17) 0.0284(6) Uani 1 1 d . . .
H41 H 0.2281 1.1096 0.2455 0.034 Uiso 1 1 calc R . .
C42 C 0.2953(2) 1.0640(2) 0.31757(16) 0.0266(6) Uani 1 1 d . . .
H42 H 0.3528 1.1198 0.3305 0.032 Uiso 1 1 calc R . .
C43 C 0.0643(2) 0.9694(3) 0.18919(17) 0.0301(7) Uani 1 1 d . . .
C44 C 0.0090(2) 0.9759(3) 0.14325(17) 0.0318(7) Uani 1 1 d . . .
C45 C -0.0501(2) 0.9907(3) 0.08868(17) 0.0305(7) Uani 1 1 d . . .
C46 C -0.1390(3) 0.9206(3) 0.0545(2) 0.0419(9) Uani 1 1 d . . .
C47 C -0.1951(3) 0.9351(3) 0.0005(2) 0.0459(10) Uani 1 1 d . . .
C48 C -0.1620(3) 1.0217(3) -0.02014(18) 0.0366(8) Uani 1 1 d . . .
C49 C -0.0746(3) 1.0937(3) 0.01414(19) 0.0398(8) Uani 1 1 d . . .
C50 C -0.0199(3) 1.0782(3) 0.06820(19) 0.0364(8) Uani 1 1 d . . .
C51 C 0.4966(2) 1.1424(2) 0.58941(14) 0.0205(5) Uani 1 1 d . . .
C52 C 0.5014(2) 1.2218(2) 0.64731(14) 0.0216(6) Uani 1 1 d . . .
C53 C 0.4256(2) 1.2049(2) 0.68524(16) 0.0254(6) Uani 1 1 d . . .
H53 H 0.3718 1.1457 0.6736 0.03 Uiso 1 1 calc R . .
C54 C 0.4303(2) 1.2762(2) 0.74022(16) 0.0276(6) Uani 1 1 d . . .
H54 H 0.379 1.2652 0.7649 0.033 Uiso 1 1 calc R . .
C55 C 0.5119(2) 1.3649(2) 0.75898(15) 0.0264(6) Uani 1 1 d . . .
C56 C 0.5882(2) 1.3815(2) 0.72146(16) 0.0288(6) Uani 1 1 d . . .
H56 H 0.6429 1.4399 0.734 0.035 Uiso 1 1 calc R . .
C57 C 0.5822(2) 1.3108(2) 0.66556(16) 0.0258(6) Uani 1 1 d . . .
H57 H 0.6324 1.3225 0.6398 0.031 Uiso 1 1 calc R . .
C58 C 0.5139(3) 1.4368(2) 0.81687(17) 0.0311(7) Uani 1 1 d . . .
C59 C 0.5102(3) 1.4923(2) 0.86534(18) 0.0329(7) Uani 1 1 d . . .
C60 C 0.4980(3) 1.5531(2) 0.92336(17) 0.0308(7) Uani 1 1 d . . .
C61 C 0.4053(3) 1.5424(3) 0.9333(2) 0.0434(9) Uani 1 1 d . . .
C62 C 0.3892(3) 1.5974(3) 0.9896(2) 0.0472(9) Uani 1 1 d . . .
C63 C 0.4668(3) 1.6659(2) 1.03785(18) 0.0346(7) Uani 1 1 d . . .
C64 C 0.5597(3) 1.6789(3) 1.0297(2) 0.0463(9) Uani 1 1 d . . .
C65 C 0.5741(3) 1.6235(3) 0.9727(2) 0.0405(8) Uani 1 1 d . . .
C66 C 0.4025(4) 0.8658(4) 0.7315(3) 0.0621(13) Uani 1 1 d . . .
H66A H 0.4338 0.9168 0.7728 0.093 Uiso 1 1 calc R . .
H66B H 0.4509 0.8535 0.7087 0.093 Uiso 1 1 calc R . .
H66C H 0.3609 0.8083 0.7449 0.093 Uiso 1 1 calc R . .
C67 C 0.3428(3) 0.8954(2) 0.68166(17) 0.0340(7) Uani 1 1 d . . .
H67A H 0.2949 0.9092 0.7053 0.041 Uiso 1 1 calc R . .
H67B H 0.3849 0.9543 0.6691 0.041 Uiso 1 1 calc R . .
C68 C 0.2915(3) 0.8192(3) 0.61575(18) 0.0347(7) Uani 1 1 d . . .
C69 C 0.2020(5) 0.7341(4) 0.6210(3) 0.094(2) Uani 1 1 d . . .
H69A H 0.2205 0.7022 0.6554 0.112 Uiso 1 1 calc R . .
H69B H 0.1567 0.7582 0.6393 0.112 Uiso 1 1 calc R . .
C70 C 0.1499(3) 0.6609(3) 0.5550(3) 0.0646(13) Uani 1 1 d . . .
H70A H 0.0941 0.6103 0.5645 0.097 Uiso 1 1 calc R . .
H70B H 0.1928 0.6342 0.5371 0.097 Uiso 1 1 calc R . .
H70C H 0.1292 0.6907 0.5207 0.097 Uiso 1 1 calc R . .
C71 C 0.9012(5) 0.6822(5) 0.1307(4) 0.106(2) Uani 1 1 d . . .
H71A H 0.8943 0.7146 0.0935 0.159 Uiso 1 1 calc R . .
H71B H 0.8696 0.6136 0.1128 0.159 Uiso 1 1 calc R . .
H71C H 0.9691 0.7006 0.1477 0.159 Uiso 1 1 calc R . .
C72 C 0.8518(4) 0.7122(4) 0.1943(4) 0.085(2) Uani 1 1 d . . .
H72A H 0.883 0.7815 0.2126 0.102 Uiso 1 1 calc R . .
H72B H 0.7831 0.6939 0.1777 0.102 Uiso 1 1 calc R . .
C73 C 0.8652(4) 0.6585(4) 0.2527(5) 0.111(3) Uani 1 1 d . . .
C74 C 0.7961(5) 0.6491(5) 0.2981(5) 0.136(4) Uani 1 1 d . . .
H74A H 0.7314 0.6075 0.2716 0.164 Uiso 1 1 calc R . .
H74B H 0.7971 0.7121 0.316 0.164 Uiso 1 1 calc R . .
C75 C 0.8199(5) 0.6039(5) 0.3640(4) 0.095(2) Uani 1 1 d . . .
H75A H 0.7725 0.5986 0.394 0.143 Uiso 1 1 calc R . .
H75B H 0.8837 0.6454 0.3906 0.143 Uiso 1 1 calc R . .
H75C H 0.8176 0.541 0.3464 0.143 Uiso 1 1 calc R . .
C76 C 0.1719(5) 0.3958(5) 0.1218(5) 0.097(2) Uani 1 1 d . . .
H76A H 0.2304 0.4368 0.1081 0.146 Uiso 1 1 calc R . .
H76B H 0.1409 0.3361 0.0873 0.146 Uiso 1 1 calc R . .
H76C H 0.188 0.3829 0.1669 0.146 Uiso 1 1 calc R . .
C77 C 0.1030(5) 0.4461(4) 0.1267(4) 0.0917(18) Uani 1 1 d . . .
H77A H 0.1359 0.5069 0.1609 0.11 Uiso 1 1 calc R . .
H77B H 0.0894 0.4608 0.0813 0.11 Uiso 1 1 calc R . .
C78 C 0.0089(4) 0.3897(4) 0.1472(3) 0.0673(12) Uani 1 1 d . . .
C79 C -0.0596(4) 0.4397(4) 0.1541(4) 0.0860(18) Uani 1 1 d . . .
H79A H -0.0286 0.4971 0.1917 0.103 Uiso 1 1 calc R . .
H79B H -0.0698 0.4604 0.1106 0.103 Uiso 1 1 calc R . .
C80 C -0.1556(5) 0.3790(6) 0.1691(5) 0.125(3) Uani 1 1 d . . .
H80A H -0.1948 0.4153 0.1725 0.187 Uiso 1 1 calc R . .
H80B H -0.1466 0.3597 0.2128 0.187 Uiso 1 1 calc R . .
H80C H -0.1878 0.3226 0.1316 0.187 Uiso 1 1 calc R . .
C81 C 0.1331(6) 0.6239(6) 0.3550(4) 0.106(2) Uani 1 1 d . . .
H81A H 0.0965 0.6584 0.373 0.16 Uiso 1 1 calc R . .
H81B H 0.1363 0.6275 0.3066 0.16 Uiso 1 1 calc R . .
H81C H 0.1978 0.6523 0.3823 0.16 Uiso 1 1 calc R . .
C82 C 0.0835(5) 0.5188(5) 0.3600(4) 0.104(2) Uani 1 1 d . . .
H82A H 0.079 0.5165 0.4089 0.125 Uiso 1 1 calc R . .
H82B H 0.0176 0.4918 0.3333 0.125 Uiso 1 1 calc R . .
C83 C 0.1338(4) 0.4556(5) 0.3332(3) 0.0883(18) Uani 1 1 d . . .
C84 C 0.0966(4) 0.3508(5) 0.3436(3) 0.091(2) Uani 1 1 d . . .
H84A H 0.1109 0.3521 0.3935 0.109 Uiso 1 1 calc R . .
H84B H 0.0264 0.3199 0.3287 0.109 Uiso 1 1 calc R . .
C85 C 0.1414(5) 0.2899(5) 0.3029(4) 0.097(2) Uani 1 1 d . . .
H85A H 0.1146 0.2256 0.3112 0.146 Uiso 1 1 calc R . .
H85B H 0.2107 0.3184 0.3186 0.146 Uiso 1 1 calc R . .
H85C H 0.1271 0.2875 0.2533 0.146 Uiso 1 1 calc R . .
O1 O 0.55255(15) 0.94715(15) 0.09500(11) 0.0218(4) Uani 1 1 d . . .
O2 O 0.45120(15) 0.83427(14) -0.04646(11) 0.0215(4) Uani 1 1 d . . .
O3 O 0.33517(15) 0.94045(16) -0.05082(11) 0.0218(4) Uani 1 1 d . . .
O4 O 0.43463(15) 1.05434(15) 0.08989(11) 0.0213(4) Uani 1 1 d . . .
O5 O 0.31669(15) 0.82259(15) 0.05751(11) 0.0232(4) Uani 1 1 d . . .
O6 O 0.33466(15) 0.94246(16) 0.45126(11) 0.0226(4) Uani 1 1 d . . .
O7 O 0.43844(15) 1.05805(15) 0.59083(11) 0.0220(4) Uani 1 1 d . . .
O8 O 0.55288(15) 0.94840(15) 0.59512(11) 0.0216(4) Uani 1 1 d . . .
O9 O 0.44712(16) 0.83333(15) 0.45443(11) 0.0225(4) Uani 1 1 d . . .
O10 O 0.31883(16) 0.82350(16) 0.56015(11) 0.0242(5) Uani 1 1 d . . .
O11 O 0.9319(4) 0.6341(4) 0.2625(3) 0.1281(19) Uani 1 1 d . . .
O12 O -0.0122(3) 0.3099(3) 0.1597(3) 0.0990(14) Uani 1 1 d . . .
O13 O 0.2015(4) 0.4885(4) 0.3052(3) 0.142(2) Uani 1 1 d . . .
F1 F 0.96837(18) 0.84618(17) 0.38062(13) 0.0584(7) Uani 1 1 d . . .
F2 F 1.0785(2) 0.81943(18) 0.48603(15) 0.0673(8) Uani 1 1 d . . .
F3 F 1.21735(15) 0.97371(19) 0.57953(11) 0.0452(5) Uani 1 1 d . . .
F4 F 1.24512(19) 1.15341(19) 0.56745(14) 0.0746(9) Uani 1 1 d . . .
F5 F 1.1398(2) 1.18256(17) 0.45973(14) 0.0670(8) Uani 1 1 d . . .
F6 F 0.3557(3) 0.3438(2) -0.4295(2) 0.1009(14) Uani 1 1 d . . .
F7 F 0.3674(2) 0.2211(2) -0.53906(19) 0.0975(12) Uani 1 1 d . . .
F8 F 0.5318(2) 0.26900(17) -0.59311(12) 0.0503(6) Uani 1 1 d . . .
F9 F 0.6860(2) 0.4366(2) -0.5350(2) 0.0970(12) Uani 1 1 d . . .
F10 F 0.6744(2) 0.5600(2) -0.4254(2) 0.1007(13) Uani 1 1 d . . .
F11 F -0.17249(17) 0.83545(19) 0.07332(15) 0.0698(9) Uani 1 1 d . . .
F12 F -0.28166(18) 0.8655(2) -0.03058(16) 0.0773(9) Uani 1 1 d . . .
F13 F -0.21462(16) 1.03428(19) -0.07374(12) 0.0468(6) Uani 1 1 d . . .
F14 F -0.0407(2) 1.17715(18) -0.00707(14) 0.0654(7) Uani 1 1 d . . .
F15 F 0.06836(18) 1.14869(17) 0.09890(14) 0.0610(7) Uani 1 1 d . . .
F16 F 0.32867(18) 1.4780(2) 0.88519(15) 0.0791(9) Uani 1 1 d . . .
F17 F 0.2988(2) 1.5842(2) 0.99609(17) 0.0844(10) Uani 1 1 d . . .
F18 F 0.4533(2) 1.71840(17) 1.09329(11) 0.0500(6) Uani 1 1 d . . .
F19 F 0.6340(2) 1.7411(2) 1.07984(16) 0.0885(11) Uani 1 1 d . . .
F20 F 0.66573(18) 1.6357(2) 0.96866(16) 0.0739(9) Uani 1 1 d . . .
Rh01 Rh 0.440120(14) 0.940955(14) 0.023421(10) 0.01589(9) Uani 1 1 d . . .
Rh02 Rh 0.440164(14) 0.942299(14) 0.524399(10) 0.01622(9) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.260(3) . ?
C1 O3 1.273(3) 2_675 ?
C1 C2 1.499(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.93 . ?
C4 C5 1.404(4) . ?
C4 H4 0.93 . ?
C5 C6 1.395(4) . ?
C5 C8 1.433(4) . ?
C6 C7 1.399(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.199(4) . ?
C9 C10 1.433(4) . ?
C10 C15 1.385(5) . ?
C10 C11 1.385(5) . ?
C11 F1 1.344(4) . ?
C11 C12 1.382(5) . ?
C12 F2 1.333(4) . ?
C12 C13 1.366(5) . ?
C13 F3 1.329(4) . ?
C13 C14 1.372(6) . ?
C14 F4 1.333(4) . ?
C14 C15 1.387(5) . ?
C15 F5 1.335(4) . ?
C16 O4 1.260(3) 2_675 ?
C16 O2 1.264(4) . ?
C16 C17 1.499(4) . ?
C17 C22 1.386(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.388(5) . ?
C18 H18 0.93 . ?
C19 C20 1.383(5) . ?
C19 H19 0.93 . ?
C20 C21 1.397(5) . ?
C20 C23 1.443(5) . ?
C21 C22 1.379(4) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C24 1.186(5) . ?
C24 C25 1.431(5) . ?
C25 C26 1.366(5) . ?
C25 C30 1.378(6) . ?
C26 F6 1.323(5) . ?
C26 C27 1.378(5) . ?
C27 F7 1.332(5) . ?
C27 C28 1.362(6) . ?
C28 F8 1.326(4) . ?
C28 C29 1.367(6) . ?
C29 F9 1.335(5) . ?
C29 C30 1.387(6) . ?
C30 F10 1.338(5) . ?
C31 C32 1.491(6) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C33 1.510(5) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 O5 1.207(4) . ?
C33 C34 1.499(5) . ?
C34 C35 1.497(5) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 O8 1.258(4) 2_676 ?
C36 O6 1.271(4) . ?
C36 C37 1.495(4) . ?
C37 C38 1.387(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.404(4) . ?
C38 H38 0.93 . ?
C39 C40 1.385(5) . ?
C39 H39 0.93 . ?
C40 C41 1.404(4) . ?
C40 C43 1.425(4) . ?
C41 C42 1.388(4) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C43 C44 1.204(5) . ?
C44 C45 1.423(4) . ?
C45 C46 1.372(5) . ?
C45 C50 1.381(5) . ?
C46 F11 1.335(4) . ?
C46 C47 1.384(5) . ?
C47 F12 1.332(4) . ?
C47 C48 1.371(6) . ?
C48 F13 1.333(4) . ?
C48 C49 1.368(5) . ?
C49 F14 1.335(4) . ?
C49 C50 1.381(5) . ?
C50 F15 1.351(4) . ?
C51 O7 1.260(4) . ?
C51 O9 1.267(4) 2_676 ?
C51 C52 1.501(4) . ?
C52 C53 1.393(4) . ?
C52 C57 1.397(4) . ?
C53 C54 1.382(4) . ?
C53 H53 0.93 . ?
C54 C55 1.400(4) . ?
C54 H54 0.93 . ?
C55 C56 1.395(5) . ?
C55 C58 1.440(4) . ?
C56 C57 1.382(4) . ?
C56 H56 0.93 . ?
C57 H57 0.93 . ?
C58 C59 1.192(5) . ?
C59 C60 1.427(4) . ?
C60 C65 1.378(5) . ?
C60 C61 1.387(5) . ?
C61 F16 1.340(4) . ?
C61 C62 1.382(5) . ?
C62 F17 1.327(5) . ?
C62 C63 1.368(6) . ?
C63 F18 1.328(4) . ?
C63 C64 1.373(6) . ?
C64 F19 1.333(4) . ?
C64 C65 1.381(5) . ?
C65 F20 1.339(4) . ?
C66 C67 1.499(5) . ?
C66 H66A 0.96 . ?
C66 H66B 0.96 . ?
C66 H66C 0.96 . ?
C67 C68 1.497(5) . ?
C67 H67A 0.97 . ?
C67 H67B 0.97 . ?
C68 O10 1.203(4) . ?
C68 C69 1.503(6) . ?
C69 C70 1.480(7) . ?
C69 H69A 0.97 . ?
C69 H69B 0.97 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 C72 1.611(10) . ?
C71 H71A 0.96 . ?
C71 H71B 0.96 . ?
C71 H71C 0.96 . ?
C72 C73 1.549(11) . ?
C72 H72A 0.97 . ?
C72 H72B 0.97 . ?
C73 O11 1.214(7) . ?
C73 C74 1.420(10) . ?
C74 C75 1.627(12) . ?
C74 H74A 0.97 . ?
C74 H74B 0.97 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 C77 1.525(9) . ?
C76 H76A 0.96 . ?
C76 H76B 0.96 . ?
C76 H76C 0.96 . ?
C77 C78 1.487(7) . ?
C77 H77A 0.97 . ?
C77 H77B 0.97 . ?
C78 O12 1.213(6) . ?
C78 C79 1.519(8) . ?
C79 C80 1.481(9) . ?
C79 H79A 0.97 . ?
C79 H79B 0.97 . ?
C80 H80A 0.96 . ?
C80 H80B 0.96 . ?
C80 H80C 0.96 . ?
C81 C82 1.520(10) . ?
C81 H81A 0.96 . ?
C81 H81B 0.96 . ?
C81 H81C 0.96 . ?
C82 C83 1.516(10) . ?
C82 H82A 0.97 . ?
C82 H82B 0.97 . ?
C83 O13 1.187(7) . ?
C83 C84 1.543(9) . ?
C84 C85 1.531(10) . ?
C84 H84A 0.97 . ?
C84 H84B 0.97 . ?
C85 H85A 0.96 . ?
C85 H85B 0.96 . ?
C85 H85C 0.96 . ?
O1 Rh01 2.048(2) . ?
O2 Rh01 2.034(2) . ?
O3 C1 1.273(4) 2_675 ?
O3 Rh01 2.033(2) . ?
O4 C16 1.260(3) 2_675 ?
O4 Rh01 2.038(2) . ?
O5 Rh01 2.292(2) . ?
O6 Rh02 2.029(2) . ?
O7 Rh02 2.042(2) . ?
O8 C36 1.258(4) 2_676 ?
O8 Rh02 2.042(2) . ?
O9 C51 1.267(4) 2_676 ?
O9 Rh02 2.033(2) . ?
O10 Rh02 2.295(2) . ?
Rh01 Rh01 2.3952(6) 2_675 ?
Rh02 Rh02 2.3955(6) 2_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O3 126.6(2) . 2_675 ?
O1 C1 C2 117.5(2) . . ?
O3 C1 C2 115.9(2) 2_675 . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 119.3(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 C8 122.7(3) . . ?
C4 C5 C8 118.1(3) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C9 C8 C5 175.7(4) . . ?
C8 C9 C10 174.8(4) . . ?
C15 C10 C11 116.5(3) . . ?
C15 C10 C9 122.7(3) . . ?
C11 C10 C9 120.7(3) . . ?
F1 C11 C12 118.5(3) . . ?
F1 C11 C10 119.0(3) . . ?
C12 C11 C10 122.5(3) . . ?
F2 C12 C13 120.1(3) . . ?
F2 C12 C11 120.2(3) . . ?
C13 C12 C11 119.7(3) . . ?
F3 C13 C12 120.5(4) . . ?
F3 C13 C14 119.8(3) . . ?
C12 C13 C14 119.6(3) . . ?
F4 C14 C13 119.1(3) . . ?
F4 C14 C15 120.6(4) . . ?
C13 C14 C15 120.2(3) . . ?
F5 C15 C10 119.9(3) . . ?
F5 C15 C14 118.6(3) . . ?
C10 C15 C14 121.5(3) . . ?
O4 C16 O2 127.1(3) 2_675 . ?
O4 C16 C17 116.0(2) 2_675 . ?
O2 C16 C17 116.9(2) . . ?
C22 C17 C18 119.9(3) . . ?
C22 C17 C16 120.0(3) . . ?
C18 C17 C16 120.1(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 C23 122.1(3) . . ?
C21 C20 C23 118.2(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C20 176.5(5) . . ?
C23 C24 C25 179.0(5) . . ?
C26 C25 C30 116.4(3) . . ?
C26 C25 C24 121.9(4) . . ?
C30 C25 C24 121.7(4) . . ?
F6 C26 C25 118.6(3) . . ?
F6 C26 C27 118.7(4) . . ?
C25 C26 C27 122.8(4) . . ?
F7 C27 C28 119.6(3) . . ?
F7 C27 C26 120.6(4) . . ?
C28 C27 C26 119.8(4) . . ?
F8 C28 C27 120.2(3) . . ?
F8 C28 C29 120.4(4) . . ?
C27 C28 C29 119.3(3) . . ?
F9 C29 C28 119.2(4) . . ?
F9 C29 C30 120.8(4) . . ?
C28 C29 C30 119.9(4) . . ?
F10 C30 C25 120.2(4) . . ?
F10 C30 C29 117.9(4) . . ?
C25 C30 C29 121.8(4) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 116.0(4) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
O5 C33 C34 122.9(3) . . ?
O5 C33 C32 119.9(3) . . ?
C34 C33 C32 117.1(3) . . ?
C35 C34 C33 112.5(3) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 O6 126.9(3) 2_676 . ?
O8 C36 C37 117.3(2) 2_676 . ?
O6 C36 C37 115.7(2) . . ?
C38 C37 C42 120.5(3) . . ?
C38 C37 C36 120.3(3) . . ?
C42 C37 C36 119.1(3) . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 C43 123.1(3) . . ?
C41 C40 C43 117.2(3) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C44 C43 C40 174.3(4) . . ?
C43 C44 C45 175.4(4) . . ?
C46 C45 C50 116.9(3) . . ?
C46 C45 C44 122.4(3) . . ?
C50 C45 C44 120.7(3) . . ?
F11 C46 C45 119.3(3) . . ?
F11 C46 C47 118.8(3) . . ?
C45 C46 C47 121.9(4) . . ?
F12 C47 C48 120.1(3) . . ?
F12 C47 C46 120.0(4) . . ?
C48 C47 C46 119.9(3) . . ?
F13 C48 C49 120.8(3) . . ?
F13 C48 C47 119.8(3) . . ?
C49 C48 C47 119.4(3) . . ?
F14 C49 C48 119.6(3) . . ?
F14 C49 C50 120.4(4) . . ?
C48 C49 C50 119.9(3) . . ?
F15 C50 C45 119.2(3) . . ?
F15 C50 C49 118.8(3) . . ?
C45 C50 C49 121.9(3) . . ?
O7 C51 O9 127.0(3) . 2_676 ?
O7 C51 C52 116.1(2) . . ?
O9 C51 C52 116.8(3) 2_676 . ?
C53 C52 C57 119.6(3) . . ?
C53 C52 C51 119.2(3) . . ?
C57 C52 C51 121.1(3) . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C53 C54 C55 120.3(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 C58 121.9(3) . . ?
C54 C55 C58 118.4(3) . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C52 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C59 C58 C55 176.0(4) . . ?
C58 C59 C60 175.3(4) . . ?
C65 C60 C61 116.0(3) . . ?
C65 C60 C59 123.9(3) . . ?
C61 C60 C59 120.1(3) . . ?
F16 C61 C62 118.8(4) . . ?
F16 C61 C60 118.6(3) . . ?
C62 C61 C60 122.6(3) . . ?
F17 C62 C63 120.6(3) . . ?
F17 C62 C61 119.8(4) . . ?
C63 C62 C61 119.6(4) . . ?
F18 C63 C62 120.8(4) . . ?
F18 C63 C64 119.5(3) . . ?
C62 C63 C64 119.6(3) . . ?
F19 C64 C63 118.7(3) . . ?
F19 C64 C65 121.4(4) . . ?
C63 C64 C65 119.8(3) . . ?
F20 C65 C60 119.7(3) . . ?
F20 C65 C64 117.7(3) . . ?
C60 C65 C64 122.5(4) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C66 112.5(3) . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
O10 C68 C67 123.2(3) . . ?
O10 C68 C69 119.7(3) . . ?
C67 C68 C69 117.1(3) . . ?
C70 C69 C68 116.6(4) . . ?
C70 C69 H69A 108.1 . . ?
C68 C69 H69A 108.1 . . ?
C70 C69 H69B 108.1 . . ?
C68 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C71 107.4(6) . . ?
C73 C72 H72A 110.2 . . ?
C71 C72 H72A 110.2 . . ?
C73 C72 H72B 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
O11 C73 C74 123.2(9) . . ?
O11 C73 C72 124.1(8) . . ?
C74 C73 C72 112.4(7) . . ?
C73 C74 C75 111.1(7) . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C76 114.9(5) . . ?
C78 C77 H77A 108.5 . . ?
C76 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
C76 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
O12 C78 C77 123.3(5) . . ?
O12 C78 C79 121.1(5) . . ?
C77 C78 C79 115.6(5) . . ?
C80 C79 C78 114.3(6) . . ?
C80 C79 H79A 108.7 . . ?
C78 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C78 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C81 115.1(6) . . ?
C83 C82 H82A 108.5 . . ?
C81 C82 H82A 108.5 . . ?
C83 C82 H82B 108.5 . . ?
C81 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
O13 C83 C82 118.9(7) . . ?
O13 C83 C84 121.6(7) . . ?
C82 C83 C84 119.4(5) . . ?
C85 C84 C83 113.8(5) . . ?
C85 C84 H84A 108.8 . . ?
C83 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C1 O1 Rh01 119.15(18) . . ?
C16 O2 Rh01 116.74(18) . . ?
C1 O3 Rh01 117.90(17) 2_675 . ?
C16 O4 Rh01 119.73(18) 2_675 . ?
C33 O5 Rh01 132.0(2) . . ?
C36 O6 Rh02 117.48(18) . . ?
C51 O7 Rh02 119.78(18) . . ?
C36 O8 Rh02 119.20(18) 2_676 . ?
C51 O9 Rh02 116.69(18) 2_676 . ?
C68 O10 Rh02 132.2(2) . . ?
O3 Rh01 O2 88.20(9) . . ?
O3 Rh01 O4 91.10(9) . . ?
O2 Rh01 O4 176.14(7) . . ?
O3 Rh01 O1 176.24(7) . . ?
O2 Rh01 O1 91.30(9) . . ?
O4 Rh01 O1 89.15(9) . . ?
O3 Rh01 O5 86.21(8) . . ?
O2 Rh01 O5 87.58(8) . . ?
O4 Rh01 O5 96.16(8) . . ?
O1 Rh01 O5 97.49(8) . . ?
O3 Rh01 Rh01 88.97(6) . 2_675 ?
O2 Rh01 Rh01 89.58(6) . 2_675 ?
O4 Rh01 Rh01 86.62(6) . 2_675 ?
O1 Rh01 Rh01 87.30(6) . 2_675 ?
O5 Rh01 Rh01 174.48(5) . 2_675 ?
O6 Rh02 O9 87.98(9) . . ?
O6 Rh02 O7 91.17(9) . . ?
O9 Rh02 O7 176.14(8) . . ?
O6 Rh02 O8 176.26(8) . . ?
O9 Rh02 O8 91.92(9) . . ?
O7 Rh02 O8 88.67(9) . . ?
O6 Rh02 O10 87.07(8) . . ?
O9 Rh02 O10 86.11(8) . . ?
O7 Rh02 O10 97.61(8) . . ?
O8 Rh02 O10 96.65(8) . . ?
O6 Rh02 Rh02 89.12(7) . 2_676 ?
O9 Rh02 Rh02 89.74(7) . 2_676 ?
O7 Rh02 Rh02 86.48(6) . 2_676 ?
O8 Rh02 Rh02 87.15(6) . 2_676 ?
O10 Rh02 Rh02 174.45(5) . 2_676 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_140728rh2l4_1-adnh2
_database_code_depnum_ccdc_archive 'CCDC 1049447'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_date             2015-02-23T16:11:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Rh_2_ppeb_4_AD
;
_chemical_formula_moiety         'C80 H50 F20 N2 O8 Rh2, C4 O, 2(C4 H10 O)'
_chemical_formula_sum            'C92 H70 F20 N2 O11 Rh2'
_chemical_formula_weight         1965.32
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.86247(82)
_cell_length_b                   13.88266(97)
_cell_length_c                   14.92173(107)
_cell_angle_alpha                103.64578(146)
_cell_angle_beta                 93.15192(145)
_cell_angle_gamma                94.03124(156)
_cell_volume                     2175.32(27)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12871
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.710747

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  1.0000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_radiation_monochromator  confocal
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            21333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             9889
_reflns_number_gt                8336
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1014P)²+0.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9889
_refine_ls_number_parameters     602
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1179(3) 0.3675(2) -0.1363(2) 0.0287(6) Uani 1 1 d . . .
C2 C -0.1987(3) 0.2912(2) -0.2063(2) 0.0310(7) Uani 1 1 d . . .
C3 C -0.2131(3) 0.1938(2) -0.1975(2) 0.0370(8) Uani 1 1 d . . .
H3 H -0.163 0.1739 -0.1538 0.044 Uiso 1 1 calc R . .
C4 C -0.3008(4) 0.1265(2) -0.2529(3) 0.0404(8) Uani 1 1 d . . .
H4 H -0.3106 0.0618 -0.2456 0.048 Uiso 1 1 calc R . .
C5 C -0.3752(3) 0.1545(2) -0.3201(2) 0.0356(7) Uani 1 1 d . . .
C6 C -0.3541(3) 0.2500(2) -0.3344(2) 0.0360(7) Uani 1 1 d . . .
H6 H -0.399 0.2678 -0.382 0.043 Uiso 1 1 calc R . .
C7 C -0.2667(3) 0.3184(2) -0.2781(2) 0.0327(7) Uani 1 1 d . . .
H7 H -0.2531 0.3819 -0.2877 0.039 Uiso 1 1 calc R . .
C8 C -0.4778(4) 0.0882(2) -0.3686(2) 0.0383(8) Uani 1 1 d . . .
C9 C -0.5668(4) 0.0339(2) -0.4023(2) 0.0374(7) Uani 1 1 d . . .
C10 C -0.6760(4) -0.0293(3) -0.4385(2) 0.0387(8) Uani 1 1 d . . .
C11 C -0.7025(5) -0.1179(3) -0.4106(4) 0.0612(13) Uani 1 1 d . . .
C12 C -0.8063(7) -0.1765(4) -0.4428(6) 0.096(3) Uani 1 1 d . . .
C13 C -0.8874(6) -0.1528(6) -0.5050(6) 0.108(3) Uani 1 1 d . . .
C14 C -0.8659(5) -0.0659(6) -0.5359(4) 0.089(2) Uani 1 1 d . . .
C15 C -0.7596(4) -0.0051(4) -0.5011(3) 0.0524(10) Uani 1 1 d . . .
C16 C -0.1776(3) 0.4733(2) 0.1049(2) 0.0282(6) Uani 1 1 d . . .
C17 C -0.2769(3) 0.4628(2) 0.1680(2) 0.0291(6) Uani 1 1 d . . .
C18 C -0.2790(3) 0.3858(3) 0.2137(3) 0.0370(7) Uani 1 1 d . . .
H18 H -0.2196 0.3401 0.2038 0.044 Uiso 1 1 calc R . .
C19 C -0.3693(3) 0.3779(3) 0.2734(3) 0.0380(7) Uani 1 1 d . . .
H19 H -0.3704 0.3265 0.3037 0.046 Uiso 1 1 calc R . .
C20 C -0.4587(3) 0.4457(3) 0.2892(2) 0.0344(7) Uani 1 1 d . . .
C21 C -0.4569(3) 0.5220(3) 0.2421(3) 0.0385(8) Uani 1 1 d . . .
H21 H -0.5168 0.5674 0.2512 0.046 Uiso 1 1 calc R . .
C22 C -0.3666(3) 0.5297(2) 0.1821(2) 0.0357(7) Uani 1 1 d . . .
H22 H -0.3659 0.5804 0.1509 0.043 Uiso 1 1 calc R . .
C23 C -0.5478(3) 0.4402(3) 0.3558(2) 0.0397(8) Uani 1 1 d . . .
C24 C -0.6177(4) 0.4337(3) 0.4133(3) 0.0429(8) Uani 1 1 d . . .
C25 C -0.6998(4) 0.4255(3) 0.4833(2) 0.0389(8) Uani 1 1 d . . .
C26 C -0.6918(4) 0.3507(3) 0.5314(3) 0.0448(9) Uani 1 1 d . . .
C27 C -0.7707(4) 0.3423(3) 0.5986(3) 0.0494(10) Uani 1 1 d . . .
C28 C -0.8591(4) 0.4080(3) 0.6205(3) 0.0504(10) Uani 1 1 d . . .
C29 C -0.8681(4) 0.4825(3) 0.5758(3) 0.0561(11) Uani 1 1 d . . .
C30 C -0.7905(4) 0.4903(3) 0.5067(3) 0.0486(10) Uani 1 1 d . . .
C31 C 0.1556(3) 0.2563(2) 0.1211(2) 0.0307(7) Uani 1 1 d . . .
C32 C 0.1264(4) 0.3136(2) 0.2178(2) 0.0369(7) Uani 1 1 d . . .
H32A H 0.1969 0.3593 0.2466 0.044 Uiso 1 1 calc R . .
H32B H 0.0562 0.3521 0.2128 0.044 Uiso 1 1 calc R . .
C33 C 0.0967(4) 0.2398(3) 0.2773(3) 0.0461(9) Uani 1 1 d . . .
H33 H 0.078 0.2765 0.3389 0.055 Uiso 1 1 calc R . .
C34 C 0.2077(4) 0.1796(3) 0.2863(3) 0.0539(11) Uani 1 1 d . . .
H34A H 0.2789 0.224 0.316 0.065 Uiso 1 1 calc R . .
H34B H 0.1888 0.1333 0.3242 0.065 Uiso 1 1 calc R . .
C35 C 0.2371(4) 0.1226(3) 0.1903(3) 0.0494(10) Uani 1 1 d . . .
H35 H 0.3085 0.0844 0.1957 0.059 Uiso 1 1 calc R . .
C36 C 0.1249(4) 0.0517(3) 0.1440(3) 0.0506(10) Uani 1 1 d . . .
H36A H 0.1058 0.0042 0.1806 0.061 Uiso 1 1 calc R . .
H36B H 0.1437 0.0152 0.0831 0.061 Uiso 1 1 calc R . .
C37 C 0.0128(4) 0.1117(2) 0.1353(3) 0.0413(8) Uani 1 1 d . . .
H37 H -0.059 0.0663 0.1061 0.05 Uiso 1 1 calc R . .
C38 C 0.0433(4) 0.1857(2) 0.0761(2) 0.0354(7) Uani 1 1 d . . .
H38A H 0.0606 0.1499 0.0146 0.042 Uiso 1 1 calc R . .
H38B H -0.0272 0.2236 0.0703 0.042 Uiso 1 1 calc R . .
C39 C -0.0158(4) 0.1687(3) 0.2320(3) 0.0455(9) Uani 1 1 d . . .
H39A H -0.087 0.2061 0.2274 0.055 Uiso 1 1 calc R . .
H39B H -0.0352 0.1222 0.2696 0.055 Uiso 1 1 calc R . .
C40 C 0.2667(4) 0.1967(3) 0.1307(3) 0.0422(8) Uani 1 1 d . . .
H40A H 0.338 0.2417 0.1592 0.051 Uiso 1 1 calc R . .
H40B H 0.2868 0.1608 0.0699 0.051 Uiso 1 1 calc R . .
C41 C -0.4819(5) 0.3211(5) -0.0138(4) 0.0807(16) Uani 1 1 d . . .
H41A H -0.5148 0.3825 -0.0174 0.121 Uiso 1 1 calc R . .
H41B H -0.3931 0.3296 -0.01 0.121 Uiso 1 1 calc R . .
H41C H -0.5087 0.3019 0.0403 0.121 Uiso 1 1 calc R . .
C42 C -0.5269(4) 0.2424(4) -0.0975(3) 0.0630(12) Uani 1 1 d . . .
H42A H -0.4994 0.2615 -0.1522 0.076 Uiso 1 1 calc R . .
H42B H -0.4922 0.1806 -0.0946 0.076 Uiso 1 1 calc R . .
C43 C -0.7047(5) 0.1608(3) -0.1877(3) 0.0581(11) Uani 1 1 d . . .
H43A H -0.6745 0.0961 -0.1907 0.07 Uiso 1 1 calc R . .
H43B H -0.6763 0.1844 -0.2398 0.07 Uiso 1 1 calc R . .
C44 C -0.8434(5) 0.1517(5) -0.1929(4) 0.0762(15) Uani 1 1 d . . .
H44A H -0.8714 0.1205 -0.1458 0.114 Uiso 1 1 calc R . .
H44B H -0.8748 0.112 -0.2526 0.114 Uiso 1 1 calc R . .
H44C H -0.8728 0.2166 -0.1837 0.114 Uiso 1 1 calc R . .
C45 C -0.4525(14) 0.0584(10) 0.0729(11) 0.089(4) Uani 0.5 1 d P . .
C46 C -0.3199(13) 0.0927(13) 0.0876(13) 0.110(6) Uani 0.5 1 d P . .
C47 C -0.3961(15) 0.0403(11) 0.0407(14) 0.110(6) Uani 0.5 1 d P . .
C48 C -0.3823(17) 0.1089(12) 0.1369(14) 0.128(8) Uani 0.5 1 d P . .
N1 N 0.1820(3) 0.3274(2) 0.0648(2) 0.0288(6) Uani 1 1 d . . .
O1 O -0.0405(2) 0.33629(15) -0.08655(15) 0.0296(5) Uani 1 1 d . . .
O2 O -0.1399(2) 0.45784(15) -0.13081(15) 0.0292(5) Uani 1 1 d . . .
O3 O -0.0897(2) 0.41761(16) 0.10269(15) 0.0295(5) Uani 1 1 d . . .
O4 O -0.1895(2) 0.53907(15) 0.05889(15) 0.0288(4) Uani 1 1 d . . .
O5 O -0.6578(3) 0.2279(2) -0.10433(19) 0.0511(7) Uani 1 1 d . . .
O6 O -0.5 0 0 0.162(5) Uani 1 2 d S . .
F1 F -0.6220(4) -0.1429(2) -0.3512(2) 0.0918(11) Uani 1 1 d . . .
F2 F -0.8323(5) -0.2597(3) -0.4145(4) 0.164(3) Uani 1 1 d . . .
F3 F -0.9926(4) -0.2113(4) -0.5362(4) 0.160(2) Uani 1 1 d U . .
F4 F -0.9449(3) -0.0403(4) -0.5962(3) 0.147(2) Uani 1 1 d . . .
F5 F -0.7373(3) 0.0784(2) -0.52919(19) 0.0744(8) Uani 1 1 d . . .
F6 F -0.6043(3) 0.2874(2) 0.51214(19) 0.0632(7) Uani 1 1 d . . .
F7 F -0.7609(3) 0.2700(2) 0.64309(19) 0.0748(8) Uani 1 1 d . . .
F8 F -0.9352(3) 0.3996(2) 0.68631(17) 0.0707(8) Uani 1 1 d . . .
F9 F -0.9538(3) 0.5483(2) 0.5983(2) 0.0820(9) Uani 1 1 d . . .
F10 F -0.8026(3) 0.5635(2) 0.4626(2) 0.0735(9) Uani 1 1 d . . .
Rh1 Rh 0.05403(2) 0.435865(15) 0.023406(15) 0.02408(10) Uani 1 1 d . . .
H1 H 0.205(3) 0.295(2) 0.022(2) 0.016(8) Uiso 1 1 d . . .
H2 H 0.244(4) 0.367(3) 0.088(3) 0.032(10) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.257(4) . ?
C1 O2 1.278(3) . ?
C1 C2 1.493(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.406(4) . ?
C3 C4 1.373(5) . ?
C3 H3 0.93 . ?
C4 C5 1.396(5) . ?
C4 H4 0.93 . ?
C5 C6 1.397(5) . ?
C5 C8 1.437(5) . ?
C6 C7 1.384(5) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.192(5) . ?
C9 C10 1.425(5) . ?
C10 C15 1.381(6) . ?
C10 C11 1.405(6) . ?
C11 F1 1.332(7) . ?
C11 C12 1.338(8) . ?
C12 F2 1.338(8) . ?
C12 C13 1.357(12) . ?
C13 F3 1.346(6) . ?
C13 C14 1.399(12) . ?
C14 F4 1.334(8) . ?
C14 C15 1.381(7) . ?
C15 F5 1.334(6) . ?
C16 O3 1.267(4) . ?
C16 O4 1.275(4) . ?
C16 C17 1.492(4) . ?
C17 C22 1.384(4) . ?
C17 C18 1.396(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.93 . ?
C19 C20 1.390(5) . ?
C19 H19 0.93 . ?
C20 C21 1.403(5) . ?
C20 C23 1.435(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C24 1.192(5) . ?
C24 C25 1.430(5) . ?
C25 C30 1.383(6) . ?
C25 C26 1.400(6) . ?
C26 F6 1.337(5) . ?
C26 C27 1.374(6) . ?
C27 F7 1.335(5) . ?
C27 C28 1.371(7) . ?
C28 F8 1.339(5) . ?
C28 C29 1.363(7) . ?
C29 F9 1.350(6) . ?
C29 C30 1.386(6) . ?
C30 F10 1.344(5) . ?
C31 N1 1.463(4) . ?
C31 C38 1.527(5) . ?
C31 C40 1.530(5) . ?
C31 C32 1.536(5) . ?
C32 C33 1.536(5) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C39 1.532(6) . ?
C33 C34 1.532(6) . ?
C33 H33 0.98 . ?
C34 C35 1.527(6) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.533(6) . ?
C35 C40 1.539(5) . ?
C35 H35 0.98 . ?
C36 C37 1.539(6) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 C39 1.534(5) . ?
C37 C38 1.536(5) . ?
C37 H37 0.98 . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C41 C42 1.486(7) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 O5 1.417(6) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 O5 1.412(5) . ?
C43 C44 1.499(7) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C47 0.816(19) . ?
C45 C48 1.231(19) . ?
C45 O6 1.253(14) . ?
C45 C46 1.47(2) . ?
C46 C48 1.02(2) . ?
C46 C47 1.147(18) . ?
C47 O6 1.277(15) . ?
C47 C48 1.52(2) . ?
N1 Rh1 2.285(3) . ?
N1 H1 0.76(3) . ?
N1 H2 0.84(4) . ?
O1 Rh1 2.050(2) . ?
O2 Rh1 2.035(2) 2_565 ?
O3 Rh1 2.047(2) . ?
O4 Rh1 2.030(2) 2_565 ?
O6 C45 1.253(14) 2_455 ?
O6 C47 1.277(15) 2_455 ?
Rh1 O4 2.030(2) 2_565 ?
Rh1 O2 2.035(2) 2_565 ?
Rh1 Rh1 2.4140(7) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 127.2(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 115.6(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C8 120.0(3) . . ?
C6 C5 C8 120.7(3) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C5 174.8(4) . . ?
C8 C9 C10 177.2(4) . . ?
C15 C10 C11 118.0(4) . . ?
C15 C10 C9 121.3(4) . . ?
C11 C10 C9 120.7(4) . . ?
F1 C11 C12 120.3(6) . . ?
F1 C11 C10 118.7(4) . . ?
C12 C11 C10 121.0(6) . . ?
F2 C12 C11 120.8(9) . . ?
F2 C12 C13 118.5(7) . . ?
C11 C12 C13 120.7(6) . . ?
F3 C13 C12 120.5(9) . . ?
F3 C13 C14 118.6(9) . . ?
C12 C13 C14 121.0(5) . . ?
F4 C14 C15 119.9(7) . . ?
F4 C14 C13 122.2(6) . . ?
C15 C14 C13 117.9(6) . . ?
F5 C15 C14 119.0(5) . . ?
F5 C15 C10 119.6(4) . . ?
C14 C15 C10 121.4(5) . . ?
O3 C16 O4 126.3(3) . . ?
O3 C16 C17 117.7(3) . . ?
O4 C16 C17 116.0(3) . . ?
C22 C17 C18 119.8(3) . . ?
C22 C17 C16 120.2(3) . . ?
C18 C17 C16 120.1(3) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 C23 120.5(3) . . ?
C21 C20 C23 120.6(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C20 176.8(4) . . ?
C23 C24 C25 179.0(4) . . ?
C30 C25 C26 116.9(3) . . ?
C30 C25 C24 122.1(4) . . ?
C26 C25 C24 121.0(4) . . ?
F6 C26 C27 119.7(4) . . ?
F6 C26 C25 119.0(4) . . ?
C27 C26 C25 121.3(4) . . ?
F7 C27 C28 119.8(4) . . ?
F7 C27 C26 119.9(4) . . ?
C28 C27 C26 120.4(4) . . ?
F8 C28 C29 120.2(4) . . ?
F8 C28 C27 120.0(4) . . ?
C29 C28 C27 119.8(4) . . ?
F9 C29 C28 119.9(4) . . ?
F9 C29 C30 120.0(4) . . ?
C28 C29 C30 120.1(4) . . ?
F10 C30 C25 119.4(3) . . ?
F10 C30 C29 119.0(4) . . ?
C25 C30 C29 121.5(4) . . ?
N1 C31 C38 109.1(3) . . ?
N1 C31 C40 111.0(3) . . ?
C38 C31 C40 109.8(3) . . ?
N1 C31 C32 108.9(3) . . ?
C38 C31 C32 109.2(3) . . ?
C40 C31 C32 108.9(3) . . ?
C33 C32 C31 109.5(3) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C39 C33 C34 109.3(3) . . ?
C39 C33 C32 109.5(3) . . ?
C34 C33 C32 110.0(4) . . ?
C39 C33 H33 109.3 . . ?
C34 C33 H33 109.3 . . ?
C32 C33 H33 109.3 . . ?
C35 C34 C33 109.3(3) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 109.7(4) . . ?
C34 C35 C40 109.4(3) . . ?
C36 C35 C40 108.9(3) . . ?
C34 C35 H35 109.6 . . ?
C36 C35 H35 109.6 . . ?
C40 C35 H35 109.6 . . ?
C35 C36 C37 109.6(3) . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C39 C37 C38 109.5(3) . . ?
C39 C37 C36 109.1(3) . . ?
C38 C37 C36 109.4(3) . . ?
C39 C37 H37 109.6 . . ?
C38 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
C31 C38 C37 109.8(3) . . ?
C31 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C31 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C33 C39 C37 109.4(3) . . ?
C33 C39 H39A 109.8 . . ?
C37 C39 H39A 109.8 . . ?
C33 C39 H39B 109.8 . . ?
C37 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C31 C40 C35 110.1(3) . . ?
C31 C40 H40A 109.6 . . ?
C35 C40 H40A 109.6 . . ?
C31 C40 H40B 109.6 . . ?
C35 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 C41 110.6(4) . . ?
O5 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
O5 C43 C44 109.9(4) . . ?
O5 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
O5 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 93(2) . . ?
C47 C45 O6 72.8(16) . . ?
C48 C45 O6 166.1(17) . . ?
C47 C45 C46 50.8(16) . . ?
C48 C45 C46 43.4(12) . . ?
O6 C45 C46 123.3(15) . . ?
C48 C46 C47 88.5(18) . . ?
C48 C46 C45 55.7(12) . . ?
C47 C46 C45 33.5(10) . . ?
C45 C47 C46 96(2) . . ?
C45 C47 O6 69.6(17) . . ?
C46 C47 O6 164.0(17) . . ?
C45 C47 C48 54.0(17) . . ?
C46 C47 C48 42.4(12) . . ?
O6 C47 C48 123.6(16) . . ?
C46 C48 C45 80.9(16) . . ?
C46 C48 C47 49.0(12) . . ?
C45 C48 C47 32.5(9) . . ?
C31 N1 Rh1 128.0(2) . . ?
C31 N1 H1 103(2) . . ?
Rh1 N1 H1 109(2) . . ?
C31 N1 H2 111(3) . . ?
Rh1 N1 H2 99(3) . . ?
H1 N1 H2 103(4) . . ?
C1 O1 Rh1 118.75(18) . . ?
C1 O2 Rh1 117.86(19) . 2_565 ?
C16 O3 Rh1 118.89(19) . . ?
C16 O4 Rh1 118.8(2) . 2_565 ?
C43 O5 C42 112.3(3) . . ?
C45 O6 C45 180(2) 2_455 . ?
C45 O6 C47 37.6(9) 2_455 2_455 ?
C45 O6 C47 142.4(9) . 2_455 ?
C45 O6 C47 142.4(9) 2_455 . ?
C45 O6 C47 37.6(9) . . ?
C47 O6 C47 180(2) 2_455 . ?
O4 Rh1 O2 90.40(9) 2_565 2_565 ?
O4 Rh1 O3 175.87(7) 2_565 . ?
O2 Rh1 O3 89.92(10) 2_565 . ?
O4 Rh1 O1 90.16(10) 2_565 . ?
O2 Rh1 O1 175.90(7) 2_565 . ?
O3 Rh1 O1 89.23(10) . . ?
O4 Rh1 N1 84.53(10) 2_565 . ?
O2 Rh1 N1 87.31(10) 2_565 . ?
O3 Rh1 N1 99.60(10) . . ?
O1 Rh1 N1 96.79(10) . . ?
O4 Rh1 Rh1 88.30(6) 2_565 2_565 ?
O2 Rh1 Rh1 88.51(6) 2_565 2_565 ?
O3 Rh1 Rh1 87.60(6) . 2_565 ?
O1 Rh1 Rh1 87.45(6) . 2_565 ?
N1 Rh1 Rh1 171.66(8) . 2_565 ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
