data_NBA
_audit_creation_date        "12-03-25"
_audit_creation_method CRYSTALS_ver_14.40

_oxford_structure_analysis_title  '020SDP12'
_chemical_name_systematic         .
_chemical_melting_point           'not measured'

_refine_special_details 
;
On initial refinement, two CF₃ groups and one ⁱBu 
group exhibitted prolate ellipsoids.  Examination of 
the difference Fourier suggested this was due to disorder 
which was modelled using a multi-site model.  Restraints 
were used to maintain sensible geometries and displacement
parameters.  These were the only restraints used.

C(3) and C(6) were found to be very closely related by 
the crystallographic two-fold axis, such that free 
refinement was unstable.  Therefore constraints were
applied to enforce the crystallographic symmetry.  It
was equally possible to refine this with a single atom
on this site with double the site occupancy factor, 
however, to maintain this in keeping with the other 
structures reported herein, this model was used.
;

_cell_length_a                    18.4711(7)
_cell_length_b                    17.5963(5)
_cell_length_c                    18.6026(5)
_cell_angle_alpha                 90
_cell_angle_beta                  91.528(3)
_cell_angle_gamma                 90
_cell_volume                      6044.1(3)
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'C 2/c ' 
_symmetry_space_group_name_Hall   '-C 2yc'
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+1/2'
 '-x,y,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0181   0.0091   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 B       0.0090   0.0039   2.0545  23.2185   1.3326   1.0210   1.0979  60.3498
   0.7068   0.1403  -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 F       0.0727   0.0534   3.5392  10.2825   2.6412   4.2944   1.5170   0.2615
   1.0243  26.1476   0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 P       0.2955   0.4335   6.4345   1.9067   4.1791  27.1570   1.7800   0.5260
   1.4908  68.1645   1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 Rh      0.0927   3.6045  19.2957   0.7515  14.3501   8.2176   4.7343  25.8749
   1.2892  98.6062   5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    4

# Given Formula = C57 H62 B1 F24 P2 Rh1 
# Dc =      1.52 Fooo =   2808.00 Mu =     37.87 M =    689.37
# Found Formula = C57 H64 B1 F24.00 P2 Rh1 
# Dc =      1.52 FOOO =   2808.00 Mu =     37.87 M =    690.37

_chemical_formula_sum             'C57 H64 B1 F24 P2 Rh1'
_chemical_formula_moiety          'C25 H52 P2 Rh1, C32 H12 B1 F24'
_chemical_compound_source                .
_chemical_formula_weight           1380.75
 
 
_cell_measurement_reflns_used        16338
_cell_measurement_theta_min              3
_cell_measurement_theta_max             77
_cell_measurement_temperature          100
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'clear_pale_red' 
_exptl_crystal_size_min           0.060 
_exptl_crystal_size_mid           0.070 
_exptl_crystal_size_max           0.090 
 
_exptl_crystal_density_diffrn     1.517 
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              2808.000 
_exptl_absorpt_coefficient_mu     3.787 
 
# Sheldrick geometric approximatio 0.77 0.80 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    'CrysAlis, (Oxford Diffraction, 2002)' 
_exptl_absorpt_correction_T_min   0.67 
_exptl_absorpt_correction_T_max   0.80 
_diffrn_measurement_device_type   'Oxford Diffraction SuperNova' 
_diffrn_measurement_device        'Area' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength           1.54184
_diffrn_measurement_method        ω 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'SuperNova, (Oxford Diffraction, 2010)' 
_computing_cell_refinement        'CrysAlis, (Oxford Diffraction, 2002)' 
_computing_data_reduction         'CrysAlis, (Oxford Diffraction, 2002)' 
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         .
 
_diffrn_ambient_temperature        100
_diffrn_reflns_number             49730 
_reflns_number_total              6336 
_diffrn_reflns_av_R_equivalents   0.066 
# Number of reflections with Friedels Law is 6336 
# Theoretical number of reflections is about 12832 
 
 
_diffrn_reflns_theta_min          3.470 
_diffrn_reflns_theta_max          77.345 
_diffrn_measured_fraction_theta_max 0.985 
 
_diffrn_reflns_theta_full         75.025 
_diffrn_measured_fraction_theta_full 0.998 
 
 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_reflns_limit_h_min               -23 
_reflns_limit_h_max               23 
_reflns_limit_k_min               0 
_reflns_limit_k_max               22 
_reflns_limit_l_min               0 
_reflns_limit_l_max               23 
 
_oxford_diffrn_Wilson_B_factor    3.33 
_oxford_diffrn_Wilson_scale       0.54 
 
_atom_sites_solution_primary      Other  #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -1.33 
_refine_diff_density_max          1.94 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
 
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref     I>-3.0\s(I)
_refine_ls_number_reflns          6336 
_refine_ls_number_restraints      564 
_refine_ls_number_parameters      491 
_oxford_refine_ls_R_factor_ref    0.0899 
_refine_ls_wR_factor_ref          0.2220 
_refine_ls_goodness_of_fit_ref    0.9839 
_refine_ls_shift/su_max           0.0010314 
_refine_ls_shift/su_mean          0.0000458 
 
 
# The values computed with all filters except I/sigma 
_oxford_reflns_number_all         6336 
_refine_ls_R_factor_all           0.0899 
_refine_ls_wR_factor_all          0.2220 
 
# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression      I>2.0σ(I)
_reflns_number_gt                 5174 
_refine_ls_R_factor_gt            0.0780 
_refine_ls_wR_factor_gt           0.2085 
 
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  '.' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     mixed          #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +41.92P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Oxford Diffraction, (2010). CrysAlisPro. 
 
Oxford Diffraction, (2010). Supernova User Manual. 
 
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 1.0236(7) 0.6119(6) 0.6979(6) 0.0458 0.5000 Uani . . . 1 -1 . 
C2 C 1.0523(8) 0.6129(6) 0.7774(6) 0.0550 0.5000 Uani . . . 1 -1 . 
C3 C 1.0212(4) 0.5399(3) 0.8068(4) 0.0618 0.5000 Uani . . . 1 -1 . 
C4 C 0.9390(10) 0.5530(8) 0.8150(9) 0.0772 0.5000 Uani . . . 1 -1 . 
C5 C 0.9115(9) 0.5530(8) 0.7381(9) 0.0733 0.5000 Uani . . . 1 -1 . 
C6 C 0.9788(4) 0.5399(3) 0.6932(4) 0.0618 0.5000 Uani . . . 1 -1 . 
C7 C 1.0224(7) 0.4849(6) 0.7440(8) 0.0511 0.5000 Uani . . . 1 -1 . 
Rh1 Rh 1.0000 0.73980(3) 0.7500 0.0533 1.0000 Uani S T . . . . 
P2 P 0.96781(7) 0.83207(7) 0.67711(7) 0.0382 1.0000 Uani . . . . . . 
C10 C 1.0015(3) 0.9251(3) 0.7088(3) 0.0447 1.0000 Uani . . . . . . 
C21 C 0.9958(3) 0.8277(3) 0.5834(3) 0.0428 1.0000 Uani . . . . . . 
C22 C 1.0774(3) 0.8227(3) 0.5701(3) 0.0416 1.0000 Uani . . . . . . 
C23 C 1.1100(4) 0.7467(4) 0.5932(4) 0.0617 1.0000 Uani . . . . . . 
C24 C 1.0904(3) 0.8370(4) 0.4907(3) 0.0486 1.0000 Uani . . . . . . 
C31 C 0.8696(3) 0.8459(3) 0.6720(4) 0.0585 1.0000 Uani D . . . . . 
C32 C 0.8224(3) 0.7747(3) 0.6787(3) 0.0702 0.797(11) Uani D . P 2 1 . 
C33 C 0.8247(5) 0.7272(5) 0.6129(5) 0.0809 0.797(11) Uani D . P 2 1 . 
C34 C 0.7469(4) 0.7949(6) 0.6973(6) 0.0887 0.797(11) Uani D . P 2 1 . 
C132 C 0.8259(9) 0.7763(7) 0.6466(10) 0.0674 0.203(11) Uani D . P 2 2 . 
C133 C 0.8704(15) 0.7247(13) 0.6025(19) 0.0758 0.203(11) Uani D . P 2 2 . 
C134 C 0.7577(10) 0.7992(16) 0.6080(18) 0.0693 0.203(11) Uani D . P 2 2 . 
B50 B 1.0000 0.2216(4) 0.7500 0.0278 1.0000 Uani S T . . . . 
C51 C 1.0183(2) 0.2783(2) 0.8178(2) 0.0279 1.0000 Uani . . . . . . 
C52 C 1.0879(3) 0.3066(3) 0.8325(3) 0.0352 1.0000 Uani . . . . . . 
C53 C 1.1024(2) 0.3576(3) 0.8887(3) 0.0522 1.0000 Uani D . . . . . 
C54 C 1.0479(3) 0.3835(3) 0.9314(3) 0.0430 1.0000 Uani . . . . . . 
C55 C 0.9788(2) 0.3584(3) 0.9171(2) 0.0488 1.0000 Uani D . . . . . 
C56 C 0.9638(3) 0.3070(3) 0.8614(2) 0.0336 1.0000 Uani . . . . . . 
C57 C 1.17753(17) 0.3844(2) 0.90291(19) 0.0768 1.0000 Uani D . . . . . 
C58 C 0.91985(17) 0.3897(2) 0.96042(17) 0.0736 1.0000 Uani D . . . . . 
C61 C 0.9328(2) 0.1639(2) 0.7675(2) 0.0271 1.0000 Uani . . . . . . 
C62 C 0.9243(2) 0.1348(3) 0.8368(2) 0.0318 1.0000 Uani . . . . . . 
C63 C 0.8706(3) 0.0825(3) 0.8526(3) 0.0378 1.0000 Uani . . . . . . 
C64 C 0.8230(3) 0.0563(3) 0.7991(3) 0.0414 1.0000 Uani . . . . . . 
C65 C 0.8313(3) 0.0829(3) 0.7297(3) 0.0375 1.0000 Uani . . . . . . 
C66 C 0.8855(2) 0.1352(3) 0.7143(2) 0.0323 1.0000 Uani . . . . . . 
C67 C 0.8655(3) 0.0551(3) 0.9290(3) 0.0498 1.0000 Uani . . . . . . 
C68 C 0.7814(3) 0.0570(4) 0.6699(3) 0.0532 1.0000 Uani . . . . . . 
F51 F 1.1988(3) 0.4352(5) 0.8562(4) 0.1099 0.584(8) Uani D . P 3 1 . 
F52 F 1.2260(3) 0.3293(4) 0.9011(5) 0.0978 0.584(8) Uani D . P 3 1 . 
F53 F 1.1869(3) 0.4171(5) 0.9674(3) 0.0755 0.584(8) Uani D . P 3 1 . 
F151 F 1.2173(3) 0.3870(7) 0.8437(3) 0.0764 0.416(8) Uani D . P 3 2 . 
F152 F 1.2146(3) 0.3407(5) 0.9490(5) 0.0946 0.416(8) Uani D . P 3 2 . 
F153 F 1.1808(3) 0.4542(4) 0.9306(6) 0.0986 0.416(8) Uani D . P 3 2 . 
F54 F 0.8979(4) 0.4588(3) 0.9386(4) 0.1046 0.748(10) Uani D . P 4 1 . 
F55 F 0.8607(3) 0.3469(4) 0.9590(4) 0.0884 0.748(10) Uani D . P 4 1 . 
F56 F 0.9383(3) 0.3976(4) 1.0300(3) 0.0859 0.748(10) Uani D . P 4 1 . 
F154 F 0.8691(6) 0.4256(9) 0.9212(3) 0.0802 0.252(10) Uani D . P 4 2 . 
F155 F 0.8845(7) 0.3364(4) 0.9973(8) 0.0820 0.252(10) Uani D . P 4 2 . 
F156 F 0.9428(3) 0.4398(8) 1.0091(7) 0.0817 0.252(10) Uani D . P 4 2 . 
F61 F 0.8485(2) 0.1118(3) 0.97340(19) 0.0725 1.0000 Uani . . . . . . 
F62 F 0.9304(2) 0.0294(2) 0.95519(19) 0.0652 1.0000 Uani . . . . . . 
F63 F 0.8207(2) -0.0023(3) 0.9366(2) 0.0787 1.0000 Uani . . . . . . 
F64 F 0.7385(2) -0.0002(3) 0.6888(2) 0.0821 1.0000 Uani . . . . . . 
F65 F 0.7401(3) 0.1124(3) 0.6445(3) 0.0923 1.0000 Uani . . . . . . 
F66 F 0.8174(3) 0.0301(3) 0.61360(19) 0.0762 1.0000 Uani . . . . . . 
H11 H 1.0631 0.6100 0.6648 0.0552 0.5000 Uiso R . . 1 -1 . 
H12 H 0.9929 0.6557 0.6870 0.0550 0.5000 Uiso R . . 1 -1 . 
H21 H 1.1048 0.6128 0.7800 0.0661 0.5000 Uiso R . . 1 -1 . 
H22 H 1.0345 0.6566 0.8038 0.0658 0.5000 Uiso R . . 1 -1 . 
H31 H 1.0464(4) 0.5213(3) 0.8507(4) 0.0741 0.5000 Uiso . . . 1 -1 . 
H41 H 0.9172 0.5122 0.8418 0.0921 0.5000 Uiso R . . 1 -1 . 
H42 H 0.9296 0.6012 0.8382 0.0921 0.5000 Uiso R . . 1 -1 . 
H51 H 0.8766 0.5122 0.7298 0.0880 0.5000 Uiso R . . 1 -1 . 
H52 H 0.8892 0.6016 0.7261 0.0880 0.5000 Uiso R . . 1 -1 . 
H61 H 0.9693(4) 0.5210(3) 0.6440(4) 0.0740 0.5000 Uiso . . . 1 -1 . 
H71 H 0.9973 0.4374 0.7530 0.0618 0.5000 Uiso R . . 1 -1 . 
H72 H 1.0706 0.4742 0.7278 0.0619 0.5000 Uiso R . . 1 -1 . 
H101 H 1.0510 0.9327 0.6945 0.0539 1.0000 Uiso R . . . . . 
H102 H 0.9715 0.9649 0.6886 0.0539 1.0000 Uiso R . . . . . 
H211 H 0.9737 0.7825 0.5622 0.0512 1.0000 Uiso R . . . . . 
H212 H 0.9773 0.8734 0.5595 0.0511 1.0000 Uiso R . . . . . 
H221 H 1.1020 0.8626 0.5992 0.0499 1.0000 Uiso R . . . . . 
H231 H 1.1596 0.7429 0.5780 0.0920 1.0000 Uiso R . . . . . 
H232 H 1.0827 0.7057 0.5707 0.0920 1.0000 Uiso R . . . . . 
H233 H 1.1085 0.7408 0.6446 0.0917 1.0000 Uiso R . . . . . 
H241 H 1.1413 0.8356 0.4812 0.0727 1.0000 Uiso R . . . . . 
H242 H 1.0665 0.7981 0.4632 0.0728 1.0000 Uiso R . . . . . 
H243 H 1.0711 0.8858 0.4769 0.0729 1.0000 Uiso R . . . . . 
H311 H 0.8569 0.8789 0.7118 0.0699 0.797(11) Uiso R . P 2 1 . 
H312 H 0.8575 0.8700 0.6263 0.0700 0.797(11) Uiso R . P 2 1 . 
H321 H 0.8395 0.7431 0.7196 0.0841 0.797(11) Uiso R . P 2 1 . 
H331 H 0.7819 0.6949 0.6105 0.1220 0.797(11) Uiso R . P 2 1 . 
H332 H 0.8677 0.6959 0.6151 0.1225 0.797(11) Uiso R . P 2 1 . 
H333 H 0.8246 0.7610 0.5714 0.1219 0.797(11) Uiso R . P 2 1 . 
H341 H 0.7178 0.7490 0.6958 0.1339 0.797(11) Uiso R . P 2 1 . 
H342 H 0.7469 0.8161 0.7452 0.1341 0.797(11) Uiso R . P 2 1 . 
H343 H 0.7274 0.8322 0.6635 0.1340 0.797(11) Uiso R . P 2 1 . 
H313 H 0.8535 0.8594 0.7197 0.0699 0.203(11) Uiso . . P 2 2 . 
H314 H 0.8593 0.8873 0.6388 0.0700 0.203(11) Uiso . . P 2 2 . 
H1321 H 0.8122 0.7478 0.6899 0.0810 0.203(11) Uiso R . P 2 2 . 
H1331 H 0.8504 0.6741 0.6036 0.1141 0.203(11) Uiso R . P 2 2 . 
H1332 H 0.9193 0.7238 0.6215 0.1141 0.203(11) Uiso R . P 2 2 . 
H1333 H 0.8703 0.7427 0.5536 0.1140 0.203(11) Uiso R . P 2 2 . 
H1341 H 0.7259 0.7561 0.6043 0.1040 0.203(11) Uiso R . P 2 2 . 
H1342 H 0.7686 0.8168 0.5607 0.1039 0.203(11) Uiso R . P 2 2 . 
H1343 H 0.7345 0.8392 0.6342 0.1040 0.203(11) Uiso R . P 2 2 . 
H521 H 1.1259 0.2913 0.8039 0.0419 1.0000 Uiso R . . . . . 
H541 H 1.0575 0.4166 0.9687 0.0521 1.0000 Uiso R . . . . . 
H561 H 0.9162 0.2910 0.8539 0.0398 1.0000 Uiso R . . . . . 
H621 H 0.9556 0.1513 0.8737 0.0382 1.0000 Uiso R . . . . . 
H641 H 0.7868 0.0218 0.8094 0.0498 1.0000 Uiso R . . . . . 
H661 H 0.8900 0.1509 0.6669 0.0384 1.0000 Uiso R . . . . . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 1.516(15) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
C1 . C2 . 1.557(15)    yes
C1 . C6 . 1.513(12)    yes
C1 . H11 . 0.968    no
C1 . H12 . 0.976    no
C2 . C3 . 1.516(14)    yes
C2 . H21 . 0.969    no
C2 . H22 . 0.974    no
C3 . C4 . 1.546(19)    yes
C3 . C7 . 1.519(14)    yes
C3 . H31 . 0.985    no
C4 . C5 . 1.51(2)    yes
C4 . H41 . 0.968    no
C4 . H42 . 0.969    no
C5 . C6 . 1.534(17)    yes
C5 . H51 . 0.973    no
C5 . H52 . 0.972    no
C6 . C7 . 1.562(15)    yes
C6 . H61 . 0.985(13)    no
C7 . H71 . 0.971    no
C7 . H72 . 0.968    no
Rh1 . P2 6_756 2.1875(13)    yes
Rh1 . P2 . 2.1875(13)    yes
P2 . C10 . 1.842(6)    yes
P2 . C21 . 1.832(5)    yes
P2 . C31 . 1.830(6)    yes
C10 . C10 6_756 1.536(11)    yes
C10 . H101 . 0.969    no
C10 . H102 . 0.964    no
C21 . C22 . 1.536(7)    yes
C21 . H211 . 0.973    no
C21 . H212 . 0.977    no
C22 . C23 . 1.524(8)    yes
C22 . C24 . 1.523(7)    yes
C22 . H221 . 0.989    no
C23 . H231 . 0.968    no
C23 . H232 . 0.969    no
C23 . H233 . 0.963    no
C24 . H241 . 0.962    no
C24 . H242 . 0.956    no
C24 . H243 . 0.963    no
C31 . C32 . 1.533(6)    yes
C31 . H311 . 0.975    no
C31 . H312 . 0.972    no
C31 . C132 . 1.534(7)    yes
C31 . H313 . 0.973    no
C31 . H314 . 0.971    no
C32 . C33 . 1.484(6)    yes
C32 . C34 . 1.487(6)    yes
C32 . H321 . 0.988    no
C33 . H331 . 0.973    no
C33 . H332 . 0.966    no
C33 . H333 . 0.975    no
C34 . H341 . 0.971    no
C34 . H342 . 0.967    no
C34 . H343 . 0.972    no
C132 . C133 . 1.485(7)    yes
C132 . C134 . 1.489(7)    yes
C132 . H1321 . 0.988    no
C133 . H1331 . 0.964    no
C133 . H1332 . 0.962    no
C133 . H1333 . 0.963    no
C134 . H1341 . 0.961    no
C134 . H1342 . 0.961    no
C134 . H1343 . 0.963    no
B50 . C61 6_756 1.642(6)    yes
B50 . C51 6_756 1.637(6)    yes
B50 . C51 . 1.637(6)    yes
B50 . C61 . 1.642(6)    yes
C51 . C52 . 1.399(6)    yes
C51 . C56 . 1.403(6)    yes
C52 . C53 . 1.399(7)    yes
C52 . H521 . 0.931    no
C53 . C54 . 1.378(7)    yes
C53 . C57 . 1.482(3)    yes
C54 . C55 . 1.370(7)    yes
C54 . H541 . 0.920    no
C55 . C56 . 1.396(6)    yes
C55 . C58 . 1.478(4)    yes
C56 . H561 . 0.930    no
C57 . F51 . 1.314(5)    yes
C57 . F52 . 1.321(5)    yes
C57 . F53 . 1.337(5)    yes
C57 . F151 . 1.340(5)    yes
C57 . F152 . 1.328(5)    yes
C57 . F153 . 1.333(5)    yes
C58 . F54 . 1.340(5)    yes
C58 . F55 . 1.326(5)    yes
C58 . F56 . 1.337(4)    yes
C58 . F154 . 1.331(6)    yes
C58 . F155 . 1.342(6)    yes
C58 . F156 . 1.326(6)    yes
C61 . C62 . 1.401(6)    yes
C61 . C66 . 1.397(6)    yes
C62 . C63 . 1.389(6)    yes
C62 . H621 . 0.932    no
C63 . C64 . 1.389(7)    yes
C63 . C67 . 1.506(7)    yes
C64 . C65 . 1.387(7)    yes
C64 . H641 . 0.927    no
C65 . C66 . 1.395(6)    yes
C65 . C68 . 1.496(7)    yes
C66 . H661 . 0.930    no
C67 . F61 . 1.339(7)    yes
C67 . F62 . 1.358(7)    yes
C67 . F63 . 1.315(6)    yes
C68 . F64 . 1.334(7)    yes
C68 . F65 . 1.319(8)    yes
C68 . F66 . 1.342(8)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C2 . C1 . C6 . 103.7(8)    yes
C2 . C1 . H11 . 111.1    no
C6 . C1 . H11 . 110.8    no
C2 . C1 . H12 . 111.7    no
C6 . C1 . H12 . 109.7    no
H11 . C1 . H12 . 109.7    no
C1 . C2 . C3 . 102.1(9)    yes
C1 . C2 . H21 . 111.3    no
C3 . C2 . H21 . 111.6    no
C1 . C2 . H22 . 112.1    no
C3 . C2 . H22 . 110.5    no
H21 . C2 . H22 . 109.2    no
C2 . C3 . C4 . 107.0(9)    yes
C2 . C3 . C7 . 104.4(7)    yes
C4 . C3 . C7 . 101.9(9)    yes
C2 . C3 . H31 . 113.9(6)    no
C4 . C3 . H31 . 114.3(7)    no
C7 . C3 . H31 . 114.1(5)    no
C3 . C4 . C5 . 102.3(11)    yes
C3 . C4 . H41 . 111.3    no
C5 . C4 . H41 . 110.7    no
C3 . C4 . H42 . 111.3    no
C5 . C4 . H42 . 111.3    no
H41 . C4 . H42 . 109.7    no
C4 . C5 . C6 . 105.0(12)    yes
C4 . C5 . H51 . 110.8    no
C6 . C5 . H51 . 110.2    no
C4 . C5 . H52 . 110.3    no
C6 . C5 . H52 . 110.6    no
H51 . C5 . H52 . 109.8    no
C5 . C6 . C1 . 107.0(8)    yes
C5 . C6 . C7 . 100.1(9)    yes
C1 . C6 . C7 . 102.3(8)    yes
C5 . C6 . H61 . 115.4(13)    no
C1 . C6 . H61 . 114.9(9)    no
C7 . C6 . H61 . 115.4(7)    no
C3 . C7 . C6 . 93.0(7)    yes
C3 . C7 . H71 . 113.5    no
C6 . C7 . H71 . 113.4    no
C3 . C7 . H72 . 113.4    no
C6 . C7 . H72 . 113.3    no
H71 . C7 . H72 . 109.5    no
P2 6_756 Rh1 . P2 . 84.16(7)    yes
Rh1 . P2 . C10 . 112.17(18)    yes
Rh1 . P2 . C21 . 118.64(19)    yes
C10 . P2 . C21 . 103.9(3)    yes
Rh1 . P2 . C31 . 112.5(2)    yes
C10 . P2 . C31 . 103.0(3)    yes
C21 . P2 . C31 . 105.1(3)    yes
C10 6_756 C10 . P2 . 107.4(2)    yes
C10 6_756 C10 . H101 . 109.5    no
P2 . C10 . H101 . 110.3    no
C10 6_756 C10 . H102 . 110.7    no
P2 . C10 . H102 . 109.6    no
H101 . C10 . H102 . 109.3    no
P2 . C21 . C22 . 117.3(3)    yes
P2 . C21 . H211 . 107.1    no
C22 . C21 . H211 . 106.9    no
P2 . C21 . H212 . 107.2    no
C22 . C21 . H212 . 107.9    no
H211 . C21 . H212 . 110.5    no
C21 . C22 . C23 . 112.8(5)    yes
C21 . C22 . C24 . 109.1(4)    yes
C23 . C22 . C24 . 110.2(5)    yes
C21 . C22 . H221 . 107.9    no
C23 . C22 . H221 . 107.3    no
C24 . C22 . H221 . 109.4    no
C22 . C23 . H231 . 110.4    no
C22 . C23 . H232 . 109.6    no
H231 . C23 . H232 . 108.0    no
C22 . C23 . H233 . 110.6    no
H231 . C23 . H233 . 109.5    no
H232 . C23 . H233 . 108.7    no
C22 . C24 . H241 . 110.8    no
C22 . C24 . H242 . 108.7    no
H241 . C24 . H242 . 108.8    no
C22 . C24 . H243 . 109.8    no
H241 . C24 . H243 . 109.2    no
H242 . C24 . H243 . 109.4    no
P2 . C31 . C32 . 117.0(4)    yes
P2 . C31 . H311 . 107.3    no
C32 . C31 . H311 . 106.0    no
P2 . C31 . H312 . 108.0    no
C32 . C31 . H312 . 108.1    no
H311 . C31 . H312 . 110.4    no
P2 . C31 . C132 . 115.0(8)    yes
P2 . C31 . H313 . 108.2    no
C132 . C31 . H313 . 107.7    no
P2 . C31 . H314 . 108.0    no
C132 . C31 . H314 . 108.1    no
H313 . C31 . H314 . 109.6    no
C31 . C32 . C33 . 111.33(7)    yes
C31 . C32 . C34 . 111.33(7)    yes
C33 . C32 . C34 . 111.95(7)    yes
C31 . C32 . H321 . 110.6    no
C33 . C32 . H321 . 107.5    no
C34 . C32 . H321 . 103.8    no
C32 . C33 . H331 . 109.0    no
C32 . C33 . H332 . 109.2    no
H331 . C33 . H332 . 109.5    no
C32 . C33 . H333 . 108.0    no
H331 . C33 . H333 . 109.7    no
H332 . C33 . H333 . 111.3    no
C32 . C34 . H341 . 108.5    no
C32 . C34 . H342 . 109.2    no
H341 . C34 . H342 . 109.5    no
C32 . C34 . H343 . 110.1    no
H341 . C34 . H343 . 110.3    no
H342 . C34 . H343 . 109.1    no
C31 . C132 . C133 . 111.33(7)    yes
C31 . C132 . C134 . 111.33(7)    yes
C133 . C132 . C134 . 111.95(7)    yes
C31 . C132 . H1321 . 107.3    no
C133 . C132 . H1321 . 107.3    no
C134 . C132 . H1321 . 107.3    no
C132 . C133 . H1331 . 109.6    no
C132 . C133 . H1332 . 109.6    no
H1331 . C133 . H1332 . 109.5    no
C132 . C133 . H1333 . 109.5    no
H1331 . C133 . H1333 . 109.5    no
H1332 . C133 . H1333 . 109.3    no
C132 . C134 . H1341 . 109.2    no
C132 . C134 . H1342 . 109.4    no
H1341 . C134 . H1342 . 109.3    no
C132 . C134 . H1343 . 109.7    no
H1341 . C134 . H1343 . 109.6    no
H1342 . C134 . H1343 . 109.6    no
C61 6_756 B50 . C51 6_756 111.5(2)    yes
C61 6_756 B50 . C51 . 112.9(2)    yes
C51 6_756 B50 . C51 . 104.8(5)    yes
C61 6_756 B50 . C61 . 103.6(5)    yes
C51 6_756 B50 . C61 . 112.9(2)    yes
C51 . B50 . C61 . 111.5(2)    yes
B50 . C51 . C52 . 122.4(4)    yes
B50 . C51 . C56 . 121.9(3)    yes
C52 . C51 . C56 . 115.4(4)    yes
C51 . C52 . C53 . 122.1(4)    yes
C51 . C52 . H521 . 119.2    no
C53 . C52 . H521 . 118.7    no
C52 . C53 . C54 . 121.0(4)    yes
C52 . C53 . C57 . 119.8(4)    yes
C54 . C53 . C57 . 119.2(3)    yes
C53 . C54 . C55 . 118.3(4)    yes
C53 . C54 . H541 . 121.0    no
C55 . C54 . H541 . 120.8    no
C54 . C55 . C56 . 121.2(4)    yes
C54 . C55 . C58 . 118.0(3)    yes
C56 . C55 . C58 . 120.8(3)    yes
C51 . C56 . C55 . 122.1(4)    yes
C51 . C56 . H561 . 119.5    no
C55 . C56 . H561 . 118.4    no
C53 . C57 . F51 . 113.18(5)    yes
C53 . C57 . F52 . 113.20(5)    yes
F51 . C57 . F52 . 105.49(6)    yes
C53 . C57 . F53 . 113.26(5)    yes
F51 . C57 . F53 . 105.49(6)    yes
F52 . C57 . F53 . 105.46(6)    yes
C53 . C57 . F151 . 113.28(5)    yes
C53 . C57 . F152 . 113.22(5)    yes
F151 . C57 . F152 . 105.44(6)    yes
C53 . C57 . F153 . 113.22(5)    yes
F151 . C57 . F153 . 105.45(6)    yes
F152 . C57 . F153 . 105.47(6)    yes
C55 . C58 . F54 . 113.18(5)    yes
C55 . C58 . F55 . 113.25(5)    yes
F54 . C58 . F55 . 105.48(6)    yes
C55 . C58 . F56 . 113.23(5)    yes
F54 . C58 . F56 . 105.43(6)    yes
F55 . C58 . F56 . 105.52(6)    yes
C55 . C58 . F154 . 113.25(5)    yes
C55 . C58 . F155 . 113.18(5)    yes
F154 . C58 . F155 . 105.45(6)    yes
C55 . C58 . F156 . 113.25(5)    yes
F154 . C58 . F156 . 105.49(6)    yes
F155 . C58 . F156 . 105.46(6)    yes
B50 . C61 . C62 . 120.8(3)    yes
B50 . C61 . C66 . 123.0(3)    yes
C62 . C61 . C66 . 115.9(4)    yes
C61 . C62 . C63 . 122.4(4)    yes
C61 . C62 . H621 . 118.8    no
C63 . C62 . H621 . 118.9    no
C62 . C63 . C64 . 120.7(4)    yes
C62 . C63 . C67 . 118.3(4)    yes
C64 . C63 . C67 . 121.0(4)    yes
C63 . C64 . C65 . 118.1(4)    yes
C63 . C64 . H641 . 121.1    no
C65 . C64 . H641 . 120.8    no
C64 . C65 . C66 . 120.8(4)    yes
C64 . C65 . C68 . 120.5(4)    yes
C66 . C65 . C68 . 118.7(4)    yes
C61 . C66 . C65 . 122.2(4)    yes
C61 . C66 . H661 . 119.6    no
C65 . C66 . H661 . 118.2    no
C63 . C67 . F61 . 111.4(5)    yes
C63 . C67 . F62 . 111.6(5)    yes
F61 . C67 . F62 . 104.2(5)    yes
C63 . C67 . F63 . 113.8(5)    yes
F61 . C67 . F63 . 110.2(5)    yes
F62 . C67 . F63 . 104.9(5)    yes
C65 . C68 . F64 . 113.1(5)    yes
C65 . C68 . F65 . 112.4(5)    yes
F64 . C68 . F65 . 108.1(5)    yes
C65 . C68 . F66 . 112.3(5)    yes
F64 . C68 . F66 . 104.4(5)    yes
F65 . C68 . F66 . 106.0(5)    yes
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_site_symmetry_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_site_symmetry_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_A
 _geom_hbond_angle_DHA
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_publ_flag
C21 . H211 . C133 . 124.8 0.973 2.306 2.971(12)    yes
C133 . H333 . C134 . 125 1.196 1.579 2.465(12)    yes


_iucr_refine_instruction_details_constraints
;
#
# Punched on 25/03/12 at 11:50:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
EQUIV PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART(4002,OCC) 
EQUIV C(3,X) C(6,X) H(31,X) H(61,X) 
WEIGHT -1 C(6,X) H(11,X) 
EQUIV C(3,Y) C(6,Y) H(31,Y) H(61,Y) 
EQUIV C(3,Z) C(6,Z) H(31,Z) H(61,Z) 
WEIGHT -1 C(6,Z) H(11,Z) 
EQUIV C(3,U[11]) C(6,U[11]) 
EQUIV C(3,U[22]) C(6,U[22]) 
EQUIV C(3,U[33]) C(6,U[33]) 
EQUIV C(3,U[12]) C(6,U[12]) 
WEIGHT -1 C(6,U[12]) 
EQUIV C(3,U[13]) C(6,U[13]) 
EQUIV C(3,U[23]) C(6,U[23]) 
WEIGHT -1 C(6,U[23]) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) H   (1333,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) H   (1343,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints
;
#
# Punched on 25/03/12 at 11:50:15
#
#LIST     16                                                                    
SAME  C(53)  C(57)  F(51)  F(52)  F(53)  AND 
CONT  C(53)  C(57)  F(52)  F(53)  F(51)  AND 
CONT  C(53)  C(57)  F(53)  F(51)  F(52)  AND 
CONT  C(53)  C(57)  F(151)  F(152)  F(153)  AND 
CONT  C(53)  C(57)  F(152)  F(153)  F(151)  AND 
CONT  C(53)  C(57)  F(153)  F(151)  F(152)  AND 
CONT  C(55)  C(58)  F(54)  F(55)  F(56)  AND 
CONT  C(55)  C(58)  F(55)  F(56)  F(54)  AND 
CONT  C(55)  C(58)  F(56)  F(54)  F(55)  AND 
CONT  C(55)  C(58)  F(154)  F(155)  F(156)  AND 
CONT  C(55)  C(58)  F(155)  F(156)  F(154)  AND 
CONT  C(55)  C(58)  F(156)  F(154)  F(155) 
DELU  0.01   C(53)  C(57)  F(51)  F(52)  F(53)  AND 
CONT  C(53)  C(57)  F(52)  F(53)  F(51)  AND 
CONT  C(53)  C(57)  F(53)  F(51)  F(52)  AND 
CONT  C(53)  C(57)  F(151)  F(152)  F(153)  AND 
CONT  C(53)  C(57)  F(152)  F(153)  F(151)  AND 
CONT  C(53)  C(57)  F(153)  F(151)  F(152)  AND 
CONT  C(55)  C(58)  F(54)  F(55)  F(56)  AND 
CONT  C(55)  C(58)  F(55)  F(56)  F(54)  AND 
CONT  C(55)  C(58)  F(56)  F(54)  F(55)  AND 
CONT  C(55)  C(58)  F(154)  F(155)  F(156)  AND 
CONT  C(55)  C(58)  F(155)  F(156)  F(154)  AND 
CONT  C(55)  C(58)  F(156)  F(154)  F(155) 
SIMU  0.01   C(53)  C(57)  F(51)  F(52)  F(53)  AND 
CONT  C(53)  C(57)  F(52)  F(53)  F(51)  AND 
CONT  C(53)  C(57)  F(53)  F(51)  F(52)  AND 
CONT  C(53)  C(57)  F(151)  F(152)  F(153)  AND 
CONT  C(53)  C(57)  F(152)  F(153)  F(151)  AND 
CONT  C(53)  C(57)  F(153)  F(151)  F(152)  AND 
CONT  C(55)  C(58)  F(54)  F(55)  F(56)  AND 
CONT  C(55)  C(58)  F(55)  F(56)  F(54)  AND 
CONT  C(55)  C(58)  F(56)  F(54)  F(55)  AND 
CONT  C(55)  C(58)  F(154)  F(155)  F(156)  AND 
CONT  C(55)  C(58)  F(155)  F(156)  F(154)  AND 
CONT  C(55)  C(58)  F(156)  F(154)  F(155) 
SAME  C(31)  C(32)  C(33)  C(34)  AND 
CONT  C(31)  C(32)  C(34)  C(33)  AND 
CONT  C(31)  C(132)  C(133)  C(134)  AND 
CONT  C(31)  C(132)  C(134)  C(133) 
DELU  0.01   C(31)  C(32)  C(33)  C(34)  AND 
CONT  C(31)  C(32)  C(34)  C(33)  AND 
CONT  C(31)  C(132)  C(133)  C(134)  AND 
CONT  C(31)  C(132)  C(134)  C(133) 
SIMU  0.01   C(31)  C(32)  C(33)  C(34)  AND 
CONT  C(31)  C(32)  C(34)  C(33)  AND 
CONT  C(31)  C(132)  C(133)  C(134)  AND 
CONT  C(31)  C(132)  C(134)  C(133) 
END                                                                             
;
