# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2014

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_3

#--------------------------------- 
# [Rh(XantPhos)(H2BCH2CH2SiMe3NMe3)][BArF4]
#--------------------------------- 

_audit_creation_date             14-03-28
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'Compound X At 12:55 on 15/ 3'
_chemical_name_systematic        '[Rh(XantPhos)(H2BCH2CH2SiME3NMe3)][BArF4]'
_chemical_melting_point          .


_refine_special_details          
; 
The difference map indicated the presence of diffuse electron
density believed to be disordered pentane solvent.  SQUEEZE 
was used leaving a void from which the electron density was removed.


Rotational disorder of some of the CF3 groups of the anion was 
treated by modelling the fluorine atoms over two sites and 
restraining their geometry. Rotational disorder of the NMe3 groups
was treated similarly.

Disorder of the CH2CH2SiMe3 chain was treated by modelling over two
sites and refining the occupancies.

The hydrogen atoms were found on the Fourier map and freely refined 
before RIDE restraints were added. H11 and H12 are riding on B1.


Shift limiting restraints were added during refinement as the structure
contains a significant degree of disorder.

;

_cell_length_a                   16.6243(5)
_cell_length_b                   16.8939(5)
_cell_length_c                   17.7667(7)
_cell_angle_alpha                110.6501(11)
_cell_angle_beta                 107.1873(12)
_cell_angle_gamma                106.290(2)
_cell_volume                     4026.5(3)

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

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
Rh -1.1178 0.9187 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'
C 0.0033 0.0016 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'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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 0.0013 0.0007 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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'


_cell_formula_units_Z            2

# Given Formula = C79 H68 B2 F24 N1 O1 P2 Rh1 Si1 
# Dc =      1.42 Fooo =   1744.00 Mu =      3.66 M =   1717.93
# Found Formula = C79 H68 B2 F24 N1 O1 P2 Rh1 Si1.00 
# Dc =      1.42 FOOO =   1744.00 Mu =      3.66 M =   1717.93

_chemical_formula_sum            'C79 H68 B2 F24 N1 O1 P2 Rh1 Si1'
_chemical_formula_moiety         'C47 H56 B1 N1 O1 P2 Rh1 Si1, C32 H12 B1 F24'
_chemical_compound_source        ?
_chemical_formula_weight         1717.93


_cell_measurement_reflns_used    12902
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1744.000
_exptl_absorpt_coefficient_mu    0.366

# Sheldrick geometric approximatio 0.93 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.9327
_exptl_absorpt_correction_T_max  1
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      150
_diffrn_reflns_number            36954
_reflns_number_total             14012
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 14012 
# Number of reflections with Friedels Law is 14012 
# Theoretical number of reflections is about 14213 


_diffrn_reflns_theta_min         5.113
_diffrn_reflns_theta_max         25.018
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -19
_reflns_limit_h_max              18
_reflns_limit_k_min              -20
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.65
_oxford_diffrn_Wilson_scale      46.24

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.68
_refine_diff_density_max         3.32


# 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         11566
_refine_ls_number_restraints     2846
_refine_ls_number_parameters     1186
_oxford_refine_ls_R_factor_ref   0.1182
_refine_ls_wR_factor_ref         0.2043
_refine_ls_goodness_of_fit_ref   0.9482
_refine_ls_shift/su_max          0.0476194
_refine_ls_shift/su_mean         0.0006242


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11566
_refine_ls_R_factor_all          0.1182
_refine_ls_wR_factor_all         0.2043

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8864
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_gt          0.1973

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +27.29P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Rh1 Rh 0.56014(4) 0.25002(4) -0.15510(3) 0.0380 1.0000 Uani . . . . . .
P2 P 0.53982(10) 0.12700(11) -0.27740(10) 0.0308 1.0000 Uani . . . . . .
C28 C 0.4855(4) 0.0010(4) -0.3142(4) 0.0333 1.0000 Uani . . . . . .
C33 C 0.5319(5) -0.0344(5) -0.2668(4) 0.0408 1.0000 Uani . . . . . .
C32 C 0.4967(6) -0.1290(5) -0.2937(5) 0.0542 1.0000 Uani . . . . . .
C31 C 0.4139(6) -0.1894(5) -0.3702(6) 0.0616 1.0000 Uani . . . . . .
C30 C 0.3664(5) -0.1563(5) -0.4184(6) 0.0659 1.0000 Uani . . . . . .
C29 C 0.4029(5) -0.0600(5) -0.3901(5) 0.0529 1.0000 Uani . . . . . .
C34 C 0.6458(4) 0.1388(4) -0.2911(4) 0.0329 1.0000 Uani . . . . . .
C35 C 0.6449(5) 0.0754(5) -0.3666(5) 0.0502 1.0000 Uani . . . . . .
C36 C 0.7266(5) 0.0843(6) -0.3760(5) 0.0553 1.0000 Uani . . . . . .
C37 C 0.8100(5) 0.1587(5) -0.3093(5) 0.0517 1.0000 Uani . . . . . .
C98 C 0.8122(5) 0.2200(6) -0.2323(6) 0.0623 1.0000 Uani . . . . . .
C39 C 0.7316(5) 0.2116(5) -0.2236(5) 0.0513 1.0000 Uani . . . . . .
C26 C 0.4693(4) 0.1408(4) -0.3690(4) 0.0312 1.0000 Uani . . . . . .
C27 C 0.3825(4) 0.1360(4) -0.3737(4) 0.0355 1.0000 Uani . . . . . .
O1 O 0.3539(3) 0.1090(3) -0.3169(3) 0.0336 1.0000 Uani . . . . . .
C18 C 0.3191(4) 0.1666(4) -0.2734(4) 0.0347 1.0000 Uani . . . . . .
C17 C 0.2599(4) 0.1933(5) -0.3213(4) 0.0405 1.0000 Uani . . . . . .
C16 C 0.2294(5) 0.2532(5) -0.2734(5) 0.0494 1.0000 Uani . . . . . .
C15 C 0.2567(5) 0.2822(5) -0.1829(5) 0.0488 1.0000 Uani . . . . . .
C14 C 0.3171(5) 0.2556(5) -0.1366(5) 0.0437 1.0000 Uani . . . . . .
C81 C 0.3502(4) 0.1961(4) -0.1826(4) 0.0351 1.0000 Uani . . . . . .
P1 P 0.44733(11) 0.17350(12) -0.12831(11) 0.0345 1.0000 Uani . . . . . .
C66 C 0.3982(4) 0.0493(4) -0.1604(4) 0.0360 1.0000 Uani . . . . . .
C8 C 0.4544(5) 0.0175(5) -0.1149(4) 0.0403 1.0000 Uani . . . . . .
C9 C 0.4216(5) -0.0735(5) -0.1319(5) 0.0515 1.0000 Uani . . . . . .
C10 C 0.3324(6) -0.1360(5) -0.1972(5) 0.0531 1.0000 Uani . . . . . .
C11 C 0.2761(6) -0.1068(5) -0.2433(5) 0.0564 1.0000 Uani . . . . . .
C12 C 0.3084(5) -0.0141(5) -0.2244(4) 0.0443 1.0000 Uani . . . . . .
C1 C 0.4677(5) 0.2225(5) -0.0111(4) 0.0423 1.0000 Uani . . . . . .
C2 C 0.5522(5) 0.2935(5) 0.0574(4) 0.0490 1.0000 Uani . . . . . .
C3 C 0.5654(6) 0.3271(6) 0.1450(5) 0.0654 1.0000 Uani . . . . . .
C4 C 0.4961(6) 0.2917(6) 0.1669(5) 0.0631 1.0000 Uani . . . . . .
C79 C 0.4122(6) 0.2200(6) 0.0999(5) 0.0636 1.0000 Uani . . . . . .
C78 C 0.3988(5) 0.1860(5) 0.0121(5) 0.0540 1.0000 Uani . . . . . .
C19 C 0.2356(5) 0.1552(5) -0.4209(5) 0.0472 1.0000 Uani . . . . . .
C22 C 0.3265(5) 0.1607(5) -0.4279(4) 0.0436 1.0000 Uani . . . . . .
C23 C 0.3597(5) 0.1877(5) -0.4820(4) 0.0454 1.0000 Uani . . . . . .
C24 C 0.4422(5) 0.1894(5) -0.4822(5) 0.0496 1.0000 Uani . . . . . .
C25 C 0.4978(5) 0.1662(5) -0.4259(4) 0.0414 1.0000 Uani . . . . . .
C20 C 0.1632(5) 0.0524(5) -0.4729(5) 0.0538 1.0000 Uani . . . . . .
C21 C 0.1969(6) 0.2124(7) -0.4599(6) 0.0658 1.0000 Uani . . . . . .
C93 C 0.7319(5) 0.4710(5) -0.0298(5) 0.0696 1.0000 Uani D . . . . .
F49 F 0.7192(3) 0.2052(4) 0.0593(3) 0.0815 1.0000 Uani . . . . . .
C80 C 0.7525(6) 0.1514(7) 0.0164(5) 0.0621 1.0000 Uani . . . . . .
F51 F 0.7204(4) 0.1410(5) -0.0667(3) 0.1144 1.0000 Uani . . . . . .
F52 F 0.7105(3) 0.0694(4) 0.0110(4) 0.0947 1.0000 Uani . . . . . .
C76 C 0.8553(5) 0.1896(5) 0.0611(4) 0.0425 1.0000 Uani . . . . . .
C75 C 0.9000(4) 0.2097(4) 0.1500(4) 0.0379 1.0000 Uani . . . . . .
C74 C 0.9968(4) 0.2509(4) 0.1977(4) 0.0314 1.0000 Uani . . . . . .
C128 C 1.0457(5) 0.2658(4) 0.1481(4) 0.0388 1.0000 Uani . . . . . .
C129 C 1.0031(5) 0.2440(5) 0.0605(5) 0.0445 1.0000 Uani . . . . . .
C77 C 0.9070(5) 0.2060(5) 0.0155(5) 0.0518 1.0000 Uani . . . . . .
B2 B 1.0528(5) 0.2748(5) 0.3015(5) 0.0316 1.0000 Uani . . . . . .
C58 C 1.0728(4) 0.1833(4) 0.2929(4) 0.0323 1.0000 Uani . . . . . .
C63 C 1.0098(4) 0.1038(5) 0.2856(4) 0.0376 1.0000 Uani . . . . . .
C62 C 1.0242(4) 0.0231(3) 0.2702(4) 0.0463 1.0000 Uani D . . . . .
C61 C 1.1007(5) 0.0184(5) 0.2600(5) 0.0461 1.0000 Uani . . . . . .
C60 C 1.1633(4) 0.0946(5) 0.2639(4) 0.0553 1.0000 Uani D . . . . .
C59 C 1.1510(5) 0.1758(5) 0.2812(4) 0.0395 1.0000 Uani . . . . . .
C64 C 1.2465(3) 0.0902(3) 0.2509(3) 0.0685 1.0000 Uani D . . . . .
C50 C 0.9927(4) 0.2952(4) 0.3595(4) 0.0310 1.0000 Uani . . . . . .
C51 C 0.9407(4) 0.3464(4) 0.3495(4) 0.0329 1.0000 Uani . . . . . .
C52 C 0.8940(3) 0.3685(4) 0.4014(4) 0.0403 1.0000 Uani D . . . . .
C53 C 0.8964(5) 0.3392(5) 0.4645(4) 0.0441 1.0000 Uani . . . . . .
C54 C 0.9475(4) 0.2897(5) 0.4775(4) 0.0532 1.0000 Uani D . . . . .
C55 C 0.9948(4) 0.2683(4) 0.4252(4) 0.0338 1.0000 Uani . . . . . .
C127 C 1.1505(4) 0.3706(4) 0.3555(4) 0.0358 1.0000 Uani . . . . . .
C68 C 1.1616(5) 0.4431(5) 0.3327(5) 0.0442 1.0000 Uani . . . . . .
C67 C 1.2445(6) 0.5235(5) 0.3771(5) 0.0528 1.0000 Uani . . . . . .
C69 C 1.3187(5) 0.5354(6) 0.4490(5) 0.0602 1.0000 Uani . . . . . .
C70 C 1.3082(5) 0.4675(6) 0.4750(5) 0.0565 1.0000 Uani . . . . . .
C71 C 1.2263(5) 0.3871(5) 0.4292(4) 0.0458 1.0000 Uani . . . . . .
C73 C 1.2515(6) 0.5950(6) 0.3474(7) 0.0713 1.0000 Uani . . . . . .
F83 F 1.2150(5) 0.5600(4) 0.2585(4) 0.1034 1.0000 Uani . . . . . .
F84 F 1.2077(5) 0.6450(4) 0.3728(5) 0.1168 1.0000 Uani . . . . . .
F85 F 1.3389(5) 0.6569(5) 0.3792(6) 0.1403 1.0000 Uani . . . . . .
N1 N 0.5776(3) 0.4502(3) -0.1514(3) 0.0565 1.0000 Uani D . . . . .
F93 F 1.0168(4) 0.2182(4) -0.0737(3) 0.0959 1.0000 Uani . . . . . .
F95 F 1.1415(4) 0.2623(5) 0.0420(4) 0.1059 1.0000 Uani . . . . . .
Si1 Si 0.9072(3) 0.5024(3) 0.1032(3) 0.0492 0.4869(16) Uani D . P 1 1 .
Si2 Si 0.8638(3) 0.5035(3) 0.1362(3) 0.0490 0.5131(16) Uani D . P 1 2 .
C56 C 0.8382(3) 0.4218(2) 0.3866(3) 0.0569 1.0000 Uani D . . . . .
C57 C 0.9526(3) 0.2579(3) 0.5466(3) 0.0702 1.0000 Uani D . . . . .
C65 C 0.9519(2) -0.0590(2) 0.2635(3) 0.0603 1.0000 Uani D . . . . .
B1 B 0.6307(5) 0.4004(5) -0.1082(5) 0.0574 1.0000 Uani D . . . . .
C13 C 1.0631(7) 0.2703(7) 0.0156(6) 0.0689 1.0000 Uani . . . . . .
F29 F 1.4164(5) 0.4149(6) 0.5321(5) 0.1473 1.0000 Uani . . . . . .
F28 F 1.3615(5) 0.4776(6) 0.6174(4) 0.1347 1.0000 Uani . . . . . .
C126 C 0.7911(12) 0.5124(12) 0.1972(11) 0.0711 0.5131(16) Uani . . P 1 2 .
F43 F 1.4601(4) 0.5603(5) 0.5945(5) 0.1353 1.0000 Uani . . . . . .
C96 C 0.9757(13) 0.4930(13) 0.0362(12) 0.0776 0.4869(16) Uani . . P 1 1 .
F10 F 1.0901(6) 0.3588(5) 0.0342(5) 0.1266 1.0000 Uani . . . . . .
F350 F 1.2323(4) 0.0042(4) 0.1959(5) 0.0862 0.685(3) Uani D . P 2 1 .
F351 F 1.2700(6) 0.0274(8) 0.2676(9) 0.0752 0.315(3) Uani D . P 2 2 .
F120 F 1.3193(4) 0.1173(6) 0.3254(4) 0.1032 0.685(3) Uani D . P 2 1 .
F121 F 1.3241(4) 0.1708(5) 0.3033(7) 0.0662 0.315(3) Uani D . P 2 2 .
F340 F 1.2370(5) 0.0687(9) 0.1690(5) 0.0886 0.315(3) Uani D . P 2 2 .
F341 F 1.2779(4) 0.1430(5) 0.2164(5) 0.0752 0.685(3) Uani D . P 2 1 .
F180 F 0.8704(5) -0.0584(7) 0.2422(11) 0.0669 0.317(3) Uani D . P 3 1 .
F181 F 0.8773(4) -0.1055(5) 0.1870(5) 0.1018 0.683(3) Uani D . P 3 2 .
F1010 F 0.9384(9) -0.1393(4) 0.2035(8) 0.0846 0.317(3) Uani D . P 3 1 .
F1011 F 0.9816(4) -0.1207(4) 0.2718(6) 0.0741 0.683(3) Uani D . P 3 2 .
F170 F 0.9222(5) -0.0356(4) 0.3245(5) 0.0851 0.683(3) Uani D . P 3 2 .
F171 F 0.9729(7) -0.0638(7) 0.3384(5) 0.0883 0.317(3) Uani D . P 3 1 .
F110 F 1.0070(7) 0.3251(5) 0.6281(4) 0.1249 0.437(3) Uani D . P 4 1 .
F111 F 1.0383(4) 0.2847(6) 0.6034(5) 0.0823 0.563(3) Uani D . P 4 2 .
F860 F 0.9129(7) 0.1669(5) 0.5126(4) 0.1260 0.563(3) Uani D . P 4 2 .
F861 F 0.9841(8) 0.1937(7) 0.5371(5) 0.0676 0.437(3) Uani D . P 4 1 .
F870 F 0.8714(5) 0.2209(8) 0.5459(6) 0.0785 0.437(3) Uani D . P 4 1 .
F871 F 0.9121(6) 0.2894(7) 0.5961(5) 0.0774 0.563(3) Uani D . P 4 2 .
F200 F 0.8847(4) 0.4983(5) 0.3860(7) 0.0788 0.524(3) Uani D . P 5 2 .
F201 F 0.8269(7) 0.4297(7) 0.3136(5) 0.0835 0.476(3) Uani D . P 5 1 .
F160 F 0.8094(6) 0.4491(6) 0.4482(5) 0.0917 0.524(3) Uani D . P 5 2 .
F161 F 0.8756(5) 0.5070(4) 0.4514(5) 0.0941 0.476(3) Uani D . P 5 1 .
F240 F 0.7534(4) 0.3828(5) 0.3786(7) 0.0718 0.476(3) Uani D . P 5 1 .
F241 F 0.7638(5) 0.3739(4) 0.3112(5) 0.0920 0.524(3) Uani D . P 5 2 .
C130 C 1.3872(6) 0.4790(8) 0.5520(6) 0.0822 1.0000 Uani . . . . . .
C910 C 0.6285(6) 0.4954(8) -0.1933(7) 0.0728 0.4986(19) Uani D . P 6 2 .
C911 C 0.6440(5) 0.5300(6) -0.1538(7) 0.0701 0.5014(19) Uani D . P 6 1 .
C920 C 0.4806(5) 0.3813(5) -0.2234(6) 0.0506 0.4986(19) Uani D . P 6 2 .
C921 C 0.5049(6) 0.3830(5) -0.2458(5) 0.0558 0.5014(19) Uani D . P 6 1 .
C900 C 0.5290(7) 0.4898(7) -0.0991(6) 0.0661 0.5014(19) Uani D . P 6 1 .
C901 C 0.5685(8) 0.5254(6) -0.0826(5) 0.0767 0.4986(19) Uani D . P 6 2 .
C940 C 0.7775(6) 0.4283(8) 0.0271(11) 0.0561 0.4869(16) Uani D . P 1 1 .
C941 C 0.7861(12) 0.4264(6) 0.0142(6) 0.0631 0.5131(16) Uani D . P 1 2 .
C970 C 0.9332(11) 0.4546(8) 0.1854(7) 0.0624 0.5131(16) Uani D . P 1 2 .
C971 C 0.9555(7) 0.4615(10) 0.1781(11) 0.0571 0.4869(16) Uani D . P 1 1 .
C950 C 0.9374(10) 0.6232(13) 0.1627(12) 0.0368 0.5131(16) Uani . . P 1 2 .
C951 C 0.922(2) 0.622(2) 0.162(2) 0.1182 0.4869(16) Uani . . P 1 1 .
H331 H 0.5875 0.0063 -0.2155 0.0512 1.0000 Uiso R . . . . .
H321 H 0.5283 -0.1523 -0.2605 0.0663 1.0000 Uiso R . . . . .
H311 H 0.3893 -0.2533 -0.3886 0.0762 1.0000 Uiso R . . . . .
H301 H 0.3097 -0.1974 -0.4700 0.0781 1.0000 Uiso R . . . . .
H291 H 0.3714 -0.0369 -0.4235 0.0660 1.0000 Uiso R . . . . .
H351 H 0.5886 0.0255 -0.4118 0.0611 1.0000 Uiso R . . . . .
H361 H 0.7253 0.0406 -0.4269 0.0660 1.0000 Uiso R . . . . .
H371 H 0.8647 0.1671 -0.3165 0.0619 1.0000 Uiso R . . . . .
H981 H 0.8691 0.2685 -0.1861 0.0753 1.0000 Uiso R . . . . .
H391 H 0.7344 0.2543 -0.1717 0.0622 1.0000 Uiso R . . . . .
H161 H 0.1899 0.2733 -0.3028 0.0603 1.0000 Uiso R . . . . .
H151 H 0.2337 0.3203 -0.1522 0.0604 1.0000 Uiso R . . . . .
H141 H 0.3355 0.2765 -0.0752 0.0520 1.0000 Uiso R . . . . .
H81 H 0.5152 0.0595 -0.0713 0.0502 1.0000 Uiso R . . . . .
H91 H 0.4595 -0.0933 -0.0996 0.0632 1.0000 Uiso R . . . . .
H101 H 0.3102 -0.1985 -0.2098 0.0630 1.0000 Uiso R . . . . .
H111 H 0.2154 -0.1497 -0.2874 0.0671 1.0000 Uiso R . . . . .
H121 H 0.2695 0.0058 -0.2550 0.0553 1.0000 Uiso R . . . . .
H21 H 0.6006 0.3179 0.0437 0.0612 1.0000 Uiso R . . . . .
H31 H 0.6231 0.3763 0.1906 0.0768 1.0000 Uiso R . . . . .
H41 H 0.5053 0.3162 0.2264 0.0742 1.0000 Uiso R . . . . .
H791 H 0.3639 0.1951 0.1136 0.0771 1.0000 Uiso R . . . . .
H781 H 0.3421 0.1367 -0.0330 0.0623 1.0000 Uiso R . . . . .
H231 H 0.3242 0.2052 -0.5196 0.0543 1.0000 Uiso R . . . . .
H241 H 0.4627 0.2068 -0.5200 0.0592 1.0000 Uiso R . . . . .
H251 H 0.5549 0.1686 -0.4258 0.0522 1.0000 Uiso R . . . . .
H203 H 0.1530 0.0280 -0.5342 0.0821 1.0000 Uiso R . . . . .
H201 H 0.1854 0.0166 -0.4475 0.0819 1.0000 Uiso R . . . . .
H202 H 0.1063 0.0493 -0.4696 0.0819 1.0000 Uiso R . . . . .
H213 H 0.1796 0.1849 -0.5232 0.1031 1.0000 Uiso R . . . . .
H211 H 0.2425 0.2769 -0.4302 0.1030 1.0000 Uiso R . . . . .
H212 H 0.1424 0.2105 -0.4512 0.1028 1.0000 Uiso R . . . . .
H751 H 0.8631 0.1954 0.1786 0.0459 1.0000 Uiso R . . . . .
H1281 H 1.1103 0.2917 0.1761 0.0475 1.0000 Uiso R . . . . .
H771 H 0.8770 0.1917 -0.0441 0.0622 1.0000 Uiso R . . . . .
H631 H 0.9550 0.1041 0.2904 0.0469 1.0000 Uiso R . . . . .
H611 H 1.1108 -0.0354 0.2502 0.0543 1.0000 Uiso R . . . . .
H591 H 1.1960 0.2265 0.2856 0.0523 1.0000 Uiso R . . . . .
H511 H 0.9369 0.3661 0.3062 0.0411 1.0000 Uiso R . . . . .
H531 H 0.8646 0.3534 0.4988 0.0520 1.0000 Uiso R . . . . .
H551 H 1.0278 0.2336 0.4344 0.0421 1.0000 Uiso R . . . . .
H681 H 1.1114 0.4375 0.2863 0.0559 1.0000 Uiso R . . . . .
H691 H 1.3745 0.5893 0.4792 0.0714 1.0000 Uiso R . . . . .
H711 H 1.2223 0.3414 0.4482 0.0583 1.0000 Uiso R . . . . .
H1262 H 0.8268 0.5678 0.2549 0.1000 0.5131(16) Uiso R . P 1 2 .
H1261 H 0.7363 0.5163 0.1635 0.1001 0.5131(16) Uiso R . P 1 2 .
H1263 H 0.7728 0.4576 0.2050 0.1000 0.5131(16) Uiso R . P 1 2 .
H961 H 1.0295 0.4973 0.0801 0.1140 0.4869(16) Uiso R . P 1 1 .
H962 H 0.9710 0.5492 0.0390 0.1141 0.4869(16) Uiso R . P 1 1 .
H963 H 0.9290 0.4315 -0.0090 0.1141 0.4869(16) Uiso R . P 1 1 .
H9101 H 0.5927 0.5215 -0.2218 0.1060 0.4986(19) Uiso R . P 6 2 .
H9103 H 0.6891 0.5441 -0.1472 0.1061 0.4986(19) Uiso R . P 6 2 .
H9102 H 0.6355 0.4485 -0.2373 0.1059 0.4986(19) Uiso R . P 6 2 .
H9112 H 0.6098 0.5589 -0.1797 0.1021 0.5014(19) Uiso R . P 6 1 .
H9111 H 0.6739 0.5058 -0.1894 0.1021 0.5014(19) Uiso R . P 6 1 .
H9113 H 0.6901 0.5752 -0.0933 0.1019 0.5014(19) Uiso R . P 6 1 .
H9201 H 0.4528 0.4128 -0.2510 0.0770 0.4986(19) Uiso R . P 6 2 .
H9202 H 0.4845 0.3312 -0.2674 0.0772 0.4986(19) Uiso R . P 6 2 .
H9203 H 0.4431 0.3557 -0.1983 0.0770 0.4986(19) Uiso R . P 6 2 .
H9211 H 0.4690 0.4135 -0.2660 0.0880 0.5014(19) Uiso R . P 6 1 .
H9213 H 0.5348 0.3653 -0.2836 0.0881 0.5014(19) Uiso R . P 6 1 .
H9212 H 0.4648 0.3283 -0.2470 0.0880 0.5014(19) Uiso R . P 6 1 .
H9003 H 0.4973 0.5195 -0.1263 0.0961 0.5014(19) Uiso R . P 6 1 .
H9001 H 0.5744 0.5354 -0.0385 0.0962 0.5014(19) Uiso R . P 6 1 .
H9002 H 0.4845 0.4403 -0.0980 0.0959 0.5014(19) Uiso R . P 6 1 .
H9011 H 0.5249 0.5446 -0.1118 0.1111 0.4986(19) Uiso R . P 6 2 .
H9013 H 0.6282 0.5786 -0.0450 0.1110 0.4986(19) Uiso R . P 6 2 .
H9012 H 0.5469 0.5016 -0.0468 0.1111 0.4986(19) Uiso R . P 6 2 .
H9401 H 0.7702 0.3677 -0.0139 0.0759 0.4869(16) Uiso R . P 1 1 .
H9402 H 0.7456 0.4204 0.0636 0.0760 0.4869(16) Uiso R . P 1 1 .
H9411 H 0.8232 0.4082 -0.0159 0.0760 0.5131(16) Uiso R . P 1 2 .
H9412 H 0.7405 0.3710 0.0075 0.0760 0.5131(16) Uiso R . P 1 2 .
H9701 H 0.9762 0.4507 0.1595 0.1021 0.5131(16) Uiso R . P 1 2 .
H9703 H 0.9681 0.4938 0.2494 0.1021 0.5131(16) Uiso R . P 1 2 .
H9702 H 0.8941 0.3927 0.1723 0.1021 0.5131(16) Uiso R . P 1 2 .
H9712 H 0.9560 0.4950 0.2347 0.0931 0.4869(16) Uiso R . P 1 1 .
H9711 H 1.0184 0.4715 0.1871 0.0931 0.4869(16) Uiso R . P 1 1 .
H9713 H 0.9176 0.3954 0.1529 0.0931 0.4869(16) Uiso R . P 1 1 .
H9501 H 0.9627 0.6250 0.1206 0.0661 0.5131(16) Uiso R . P 1 2 .
H9502 H 0.9879 0.6517 0.2215 0.0660 0.5131(16) Uiso R . P 1 2 .
H9503 H 0.8996 0.6571 0.1633 0.0662 0.5131(16) Uiso R . P 1 2 .
H9511 H 0.8838 0.6315 0.1934 0.1231 0.4869(16) Uiso R . P 1 1 .
H9513 H 0.9866 0.6611 0.2037 0.1230 0.4869(16) Uiso R . P 1 1 .
H9512 H 0.9055 0.6378 0.1148 0.1231 0.4869(16) Uiso R . P 1 1 .
H12 H 0.6366 0.3363 -0.1741 0.0374 1.0000 Uiso R . . . . .
H11 H 0.5762 0.3558 -0.0754 0.0560 1.0000 Uiso R . . . . .
H931 H 0.7709 0.4894 -0.0560 0.0844 1.0000 Uiso R . . . . .
H932 H 0.7283 0.5243 0.0086 0.0844 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17630(12)
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
Rh1 . P2 . 2.2675(16) yes
Rh1 . P1 . 2.2397(17) yes
Rh1 . B1 . 2.187(7) yes
Rh1 . H12 . 1.849 no
Rh1 . H11 . 1.730 no
P2 . C28 . 1.834(6) yes
P2 . C34 . 1.815(6) yes
P2 . C26 . 1.836(6) yes
C28 . C33 . 1.376(9) yes
C28 . C29 . 1.378(9) yes
C33 . C32 . 1.377(10) yes
C33 . H331 . 0.928 no
C32 . C31 . 1.383(11) yes
C32 . H321 . 0.936 no
C31 . C30 . 1.362(12) yes
C31 . H311 . 0.929 no
C30 . C29 . 1.399(11) yes
C30 . H301 . 0.941 no
C29 . H291 . 0.935 no
C34 . C35 . 1.382(9) yes
C34 . C39 . 1.396(9) yes
C35 . C36 . 1.390(10) yes
C35 . H351 . 0.932 no
C36 . C37 . 1.381(10) yes
C36 . H361 . 0.934 no
C37 . C98 . 1.376(11) yes
C37 . H371 . 0.934 no
C98 . C39 . 1.367(10) yes
C98 . H981 . 0.934 no
C39 . H391 . 0.929 no
C26 . C27 . 1.397(9) yes
C26 . C25 . 1.382(9) yes
C27 . O1 . 1.392(7) yes
C27 . C22 . 1.392(9) yes
O1 . C18 . 1.390(7) yes
C18 . C17 . 1.386(9) yes
C18 . C81 . 1.383(9) yes
C17 . C16 . 1.393(9) yes
C17 . C19 . 1.529(10) yes
C16 . C15 . 1.386(10) yes
C16 . H161 . 0.932 no
C15 . C14 . 1.383(10) yes
C15 . H151 . 0.934 no
C14 . C81 . 1.406(9) yes
C14 . H141 . 0.938 no
C81 . P1 . 1.835(6) yes
P1 . C66 . 1.820(7) yes
P1 . C1 . 1.830(7) yes
C66 . C8 . 1.400(9) yes
C66 . C12 . 1.382(9) yes
C8 . C9 . 1.363(10) yes
C8 . H81 . 0.934 no
C9 . C10 . 1.379(11) yes
C9 . H91 . 0.937 no
C10 . C11 . 1.371(11) yes
C10 . H101 . 0.932 no
C11 . C12 . 1.380(10) yes
C11 . H111 . 0.937 no
C12 . H121 . 0.932 no
C1 . C2 . 1.382(9) yes
C1 . C78 . 1.387(10) yes
C2 . C3 . 1.378(10) yes
C2 . H21 . 0.936 no
C3 . C4 . 1.370(12) yes
C3 . H31 . 0.941 no
C4 . C79 . 1.373(11) yes
C4 . H41 . 0.933 no
C79 . C78 . 1.378(10) yes
C79 . H791 . 0.939 no
C78 . H781 . 0.932 no
C19 . C22 . 1.532(9) yes
C19 . C20 . 1.535(10) yes
C19 . C21 . 1.544(10) yes
C22 . C23 . 1.386(10) yes
C23 . C24 . 1.365(10) yes
C23 . H231 . 0.940 no
C24 . C25 . 1.393(10) yes
C24 . H241 . 0.933 no
C25 . H251 . 0.937 no
C20 . H203 . 0.959 no
C20 . H201 . 0.962 no
C20 . H202 . 0.952 no
C21 . H213 . 0.964 no
C21 . H211 . 0.967 no
C21 . H212 . 0.957 no
C93 . B1 . 1.585(9) yes
C93 . C940 . 1.577(7) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . B1 . 1.585(9) yes
C93 . C941 . 1.540(7) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
F49 . C80 . 1.325(10) yes
C80 . F51 . 1.340(9) yes
C80 . F52 . 1.318(10) yes
C80 . C76 . 1.480(10) yes
C76 . C75 . 1.396(9) yes
C76 . C77 . 1.380(10) yes
C75 . C74 . 1.395(9) yes
C75 . H751 . 0.938 no
C74 . C128 . 1.401(9) yes
C74 . B2 . 1.637(9) yes
C128 . C129 . 1.363(9) yes
C128 . H1281 . 0.928 no
C129 . C77 . 1.383(10) yes
C129 . C13 . 1.517(11) yes
C77 . H771 . 0.932 no
B2 . C58 . 1.637(9) yes
B2 . C50 . 1.652(9) yes
B2 . C127 . 1.639(9) yes
C58 . C63 . 1.388(9) yes
C58 . C59 . 1.407(9) yes
C63 . C62 . 1.397(8) yes
C63 . H631 . 0.939 no
C62 . C61 . 1.357(9) yes
C62 . C65 . 1.497(3) yes
C61 . C60 . 1.375(9) yes
C61 . H611 . 0.936 no
C60 . C59 . 1.383(9) yes
C60 . C64 . 1.485(3) yes
C59 . H591 . 0.927 no
C64 . F350 . 1.337(5) yes
C64 . F120 . 1.318(4) yes
C64 . F341 . 1.327(4) yes
C64 . F351 . 1.323(5) yes
C64 . F121 . 1.340(5) yes
C64 . F340 . 1.317(5) yes
C50 . C51 . 1.401(9) yes
C50 . C55 . 1.390(9) yes
C51 . C52 . 1.391(8) yes
C51 . H511 . 0.933 no
C52 . C53 . 1.372(9) yes
C52 . C56 . 1.494(3) yes
C53 . C54 . 1.376(9) yes
C53 . H531 . 0.931 no
C54 . C55 . 1.403(8) yes
C54 . C57 . 1.494(3) yes
C55 . H551 . 0.931 no
C127 . C68 . 1.403(10) yes
C127 . C71 . 1.396(9) yes
C68 . C67 . 1.385(10) yes
C68 . H681 . 0.938 no
C67 . C69 . 1.393(11) yes
C67 . C73 . 1.470(12) yes
C69 . C70 . 1.367(12) yes
C69 . H691 . 0.931 no
C70 . C71 . 1.375(10) yes
C70 . C130 . 1.497(12) yes
C71 . H711 . 0.938 no
C73 . F83 . 1.336(11) yes
C73 . F84 . 1.312(10) yes
C73 . F85 . 1.330(10) yes
N1 . B1 . 1.595(4) yes
N1 . C911 . 1.506(5) yes
N1 . C921 . 1.501(5) yes
N1 . C900 . 1.508(5) yes
N1 . B1 . 1.595(4) yes
N1 . C910 . 1.504(5) yes
N1 . C920 . 1.506(5) yes
N1 . C901 . 1.501(5) yes
F93 . C13 . 1.340(10) yes
F95 . C13 . 1.311(11) yes
Si1 . C96 . 1.872(18) yes
Si1 . C940 . 1.901(7) yes
Si1 . C971 . 1.796(8) yes
Si1 . C951 . 1.82(3) yes
Si2 . C126 . 1.851(17) yes
Si2 . C941 . 1.864(7) yes
Si2 . C970 . 1.796(8) yes
Si2 . C950 . 1.846(16) yes
C56 . F201 . 1.315(5) yes
C56 . F161 . 1.300(5) yes
C56 . F240 . 1.318(5) yes
C56 . F200 . 1.311(5) yes
C56 . F160 . 1.310(5) yes
C56 . F241 . 1.294(5) yes
C57 . F110 . 1.302(5) yes
C57 . F861 . 1.311(5) yes
C57 . F870 . 1.314(5) yes
C57 . F111 . 1.311(5) yes
C57 . F860 . 1.306(5) yes
C57 . F871 . 1.316(5) yes
C65 . F180 . 1.299(5) yes
C65 . F1010 . 1.302(5) yes
C65 . F171 . 1.310(5) yes
C65 . F181 . 1.307(5) yes
C65 . F1011 . 1.306(4) yes
C65 . F170 . 1.303(4) yes
B1 . H12 . 1.337 no
B1 . H11 . 1.403 no
C13 . F10 . 1.315(10) yes
F29 . C130 . 1.289(12) yes
F28 . C130 . 1.356(12) yes
C126 . H1262 . 0.965 no
C126 . H1261 . 0.965 no
C126 . H1263 . 0.962 no
F43 . C130 . 1.310(11) yes
C96 . C96 2_765 1.76(4) yes
C96 . H961 . 0.960 no
C96 . H962 . 0.960 no
C96 . H963 . 0.958 no
C910 . H9101 . 0.966 no
C910 . H9103 . 0.967 no
C910 . H9102 . 0.960 no
C911 . H9112 . 0.966 no
C911 . H9111 . 0.965 no
C911 . H9113 . 0.965 no
C920 . H9201 . 0.962 no
C920 . H9202 . 0.962 no
C920 . H9203 . 0.962 no
C921 . H9211 . 0.963 no
C921 . H9213 . 0.963 no
C921 . H9212 . 0.965 no
C900 . H9003 . 0.965 no
C900 . H9001 . 0.965 no
C900 . H9002 . 0.959 no
C901 . H9011 . 0.964 no
C901 . H9013 . 0.961 no
C901 . H9012 . 0.964 no
C940 . H9401 . 0.972 no
C940 . H9402 . 0.972 no
C941 . H9411 . 0.972 no
C941 . H9412 . 0.967 no
C970 . H9701 . 0.964 no
C970 . H9703 . 0.964 no
C970 . H9702 . 0.964 no
C971 . H9712 . 0.960 no
C971 . H9711 . 0.964 no
C971 . H9713 . 0.964 no
C950 . H9501 . 0.964 no
C950 . H9502 . 0.963 no
C950 . H9503 . 0.962 no
C951 . H9511 . 0.963 no
C951 . H9513 . 0.964 no
C951 . H9512 . 0.960 no
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
P2 . Rh1 . P1 . 98.24(6) yes
P2 . Rh1 . B1 . 129.7(2) yes
P1 . Rh1 . B1 . 128.9(2) yes
P2 . Rh1 . H12 . 92.7 no
P1 . Rh1 . H12 . 163.3 no
B1 . Rh1 . H12 . 37.5 no
P2 . Rh1 . H11 . 167.9 no
P1 . Rh1 . H11 . 90.1 no
B1 . Rh1 . H11 . 39.9 no
H12 . Rh1 . H11 . 77.4 no
Rh1 . P2 . C28 . 129.8(2) yes
Rh1 . P2 . C34 . 113.6(2) yes
C28 . P2 . C34 . 100.7(3) yes
Rh1 . P2 . C26 . 101.9(2) yes
C28 . P2 . C26 . 104.5(3) yes
C34 . P2 . C26 . 103.5(3) yes
P2 . C28 . C33 . 118.5(5) yes
P2 . C28 . C29 . 122.6(5) yes
C33 . C28 . C29 . 118.8(6) yes
C28 . C33 . C32 . 121.1(7) yes
C28 . C33 . H331 . 119.4 no
C32 . C33 . H331 . 119.5 no
C33 . C32 . C31 . 119.4(7) yes
C33 . C32 . H321 . 120.5 no
C31 . C32 . H321 . 120.1 no
C32 . C31 . C30 . 120.8(7) yes
C32 . C31 . H311 . 120.1 no
C30 . C31 . H311 . 119.1 no
C31 . C30 . C29 . 119.2(7) yes
C31 . C30 . H301 . 120.8 no
C29 . C30 . H301 . 120.1 no
C30 . C29 . C28 . 120.7(8) yes
C30 . C29 . H291 . 119.7 no
C28 . C29 . H291 . 119.6 no
P2 . C34 . C35 . 121.6(5) yes
P2 . C34 . C39 . 120.3(5) yes
C35 . C34 . C39 . 118.0(6) yes
C34 . C35 . C36 . 121.2(6) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C37 . 119.3(7) yes
C35 . C36 . H361 . 120.6 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C98 . 119.9(7) yes
C36 . C37 . H371 . 119.9 no
C98 . C37 . H371 . 120.3 no
C37 . C98 . C39 . 120.5(7) yes
C37 . C98 . H981 . 119.7 no
C39 . C98 . H981 . 119.7 no
C34 . C39 . C98 . 120.9(7) yes
C34 . C39 . H391 . 119.8 no
C98 . C39 . H391 . 119.3 no
P2 . C26 . C27 . 115.8(5) yes
P2 . C26 . C25 . 126.4(5) yes
C27 . C26 . C25 . 117.3(6) yes
C26 . C27 . O1 . 116.7(5) yes
C26 . C27 . C22 . 124.1(6) yes
O1 . C27 . C22 . 119.1(6) yes
C27 . O1 . C18 . 112.0(5) yes
O1 . C18 . C17 . 119.2(6) yes
O1 . C18 . C81 . 115.9(5) yes
C17 . C18 . C81 . 124.8(6) yes
C18 . C17 . C16 . 116.5(6) yes
C18 . C17 . C19 . 116.9(6) yes
C16 . C17 . C19 . 126.6(6) yes
C17 . C16 . C15 . 120.6(7) yes
C17 . C16 . H161 . 119.5 no
C15 . C16 . H161 . 120.0 no
C16 . C15 . C14 . 121.5(6) yes
C16 . C15 . H151 . 119.6 no
C14 . C15 . H151 . 118.9 no
C15 . C14 . C81 . 119.5(6) yes
C15 . C14 . H141 . 120.4 no
C81 . C14 . H141 . 120.1 no
C14 . C81 . C18 . 117.1(6) yes
C14 . C81 . P1 . 124.6(5) yes
C18 . C81 . P1 . 117.3(5) yes
C81 . P1 . Rh1 . 102.4(2) yes
C81 . P1 . C66 . 106.3(3) yes
Rh1 . P1 . C66 . 127.2(2) yes
C81 . P1 . C1 . 103.9(3) yes
Rh1 . P1 . C1 . 115.5(2) yes
C66 . P1 . C1 . 99.4(3) yes
P1 . C66 . C8 . 117.5(5) yes
P1 . C66 . C12 . 124.0(5) yes
C8 . C66 . C12 . 118.5(6) yes
C66 . C8 . C9 . 121.2(6) yes
C66 . C8 . H81 . 119.5 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.3(7) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . C11 . 120.6(7) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 120.1(7) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 119.9 no
C66 . C12 . C11 . 120.2(7) yes
C66 . C12 . H121 . 119.9 no
C11 . C12 . H121 . 119.9 no
P1 . C1 . C2 . 122.0(5) yes
P1 . C1 . C78 . 120.3(5) yes
C2 . C1 . C78 . 117.6(6) yes
C1 . C2 . C3 . 120.2(7) yes
C1 . C2 . H21 . 119.3 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . C4 . 121.6(7) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C79 . 119.0(7) yes
C3 . C4 . H41 . 120.8 no
C79 . C4 . H41 . 120.2 no
C4 . C79 . C78 . 119.6(8) yes
C4 . C79 . H791 . 120.1 no
C78 . C79 . H791 . 120.2 no
C1 . C78 . C79 . 121.9(7) yes
C1 . C78 . H781 . 118.8 no
C79 . C78 . H781 . 119.3 no
C17 . C19 . C22 . 105.8(5) yes
C17 . C19 . C20 . 109.7(6) yes
C22 . C19 . C20 . 109.3(6) yes
C17 . C19 . C21 . 112.0(6) yes
C22 . C19 . C21 . 110.7(6) yes
C20 . C19 . C21 . 109.3(6) yes
C19 . C22 . C27 . 116.6(6) yes
C19 . C22 . C23 . 127.4(6) yes
C27 . C22 . C23 . 116.0(6) yes
C22 . C23 . C24 . 121.7(7) yes
C22 . C23 . H231 . 118.8 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 121.1(6) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 118.7 no
C24 . C25 . C26 . 119.7(6) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 119.7 no
C19 . C20 . H203 . 108.6 no
C19 . C20 . H201 . 110.0 no
H203 . C20 . H201 . 110.0 no
C19 . C20 . H202 . 109.0 no
H203 . C20 . H202 . 109.7 no
H201 . C20 . H202 . 109.5 no
C19 . C21 . H213 . 110.0 no
C19 . C21 . H211 . 111.0 no
H213 . C21 . H211 . 109.7 no
C19 . C21 . H212 . 108.5 no
H213 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 109.0 no
B1 . C93 . C940 . 114.2(5) yes
B1 . C93 . H931 . 107.7 no
C940 . C93 . H931 . 107.8 no
B1 . C93 . H932 . 108.3 no
C940 . C93 . H932 . 109.2 no
H931 . C93 . H932 . 109.5 no
B1 . C93 . C941 . 115.3(7) yes
B1 . C93 . H931 . 107.7 no
C941 . C93 . H931 . 97.6 no
B1 . C93 . H932 . 108.3 no
C941 . C93 . H932 . 117.5 no
H931 . C93 . H932 . 109.5 no
F49 . C80 . F51 . 105.7(7) yes
F49 . C80 . F52 . 104.5(7) yes
F51 . C80 . F52 . 107.6(7) yes
F49 . C80 . C76 . 113.2(7) yes
F51 . C80 . C76 . 112.6(7) yes
F52 . C80 . C76 . 112.6(7) yes
C80 . C76 . C75 . 119.5(6) yes
C80 . C76 . C77 . 120.3(6) yes
C75 . C76 . C77 . 120.2(6) yes
C76 . C75 . C74 . 122.4(6) yes
C76 . C75 . H751 . 118.4 no
C74 . C75 . H751 . 119.2 no
C75 . C74 . C128 . 114.9(6) yes
C75 . C74 . B2 . 124.5(5) yes
C128 . C74 . B2 . 120.5(5) yes
C74 . C128 . C129 . 123.4(6) yes
C74 . C128 . H1281 . 118.5 no
C129 . C128 . H1281 . 118.1 no
C128 . C129 . C77 . 120.6(6) yes
C128 . C129 . C13 . 118.8(7) yes
C77 . C129 . C13 . 120.4(7) yes
C129 . C77 . C76 . 118.4(6) yes
C129 . C77 . H771 . 121.5 no
C76 . C77 . H771 . 120.1 no
C74 . B2 . C58 . 104.2(5) yes
C74 . B2 . C50 . 112.3(5) yes
C58 . B2 . C50 . 113.0(5) yes
C74 . B2 . C127 . 111.7(5) yes
C58 . B2 . C127 . 111.0(5) yes
C50 . B2 . C127 . 104.9(5) yes
B2 . C58 . C63 . 123.1(5) yes
B2 . C58 . C59 . 121.3(6) yes
C63 . C58 . C59 . 115.2(6) yes
C58 . C63 . C62 . 122.4(6) yes
C58 . C63 . H631 . 118.8 no
C62 . C63 . H631 . 118.9 no
C63 . C62 . C61 . 121.0(5) yes
C63 . C62 . C65 . 118.2(4) yes
C61 . C62 . C65 . 120.8(4) yes
C62 . C61 . C60 . 118.4(6) yes
C62 . C61 . H611 . 121.1 no
C60 . C61 . H611 . 120.5 no
C61 . C60 . C59 . 121.1(5) yes
C61 . C60 . C64 . 119.2(4) yes
C59 . C60 . C64 . 119.6(4) yes
C58 . C59 . C60 . 121.9(6) yes
C58 . C59 . H591 . 119.6 no
C60 . C59 . H591 . 118.5 no
C60 . C64 . F350 . 113.92(5) yes
C60 . C64 . F120 . 113.98(5) yes
F350 . C64 . F120 . 104.62(5) yes
C60 . C64 . F341 . 113.98(5) yes
F350 . C64 . F341 . 104.59(5) yes
F120 . C64 . F341 . 104.69(5) yes
C60 . C64 . F351 . 113.98(5) yes
C60 . C64 . F121 . 113.91(5) yes
F351 . C64 . F121 . 104.62(5) yes
C60 . C64 . F340 . 113.99(5) yes
F351 . C64 . F340 . 104.66(5) yes
F121 . C64 . F340 . 104.63(5) yes
B2 . C50 . C51 . 121.9(5) yes
B2 . C50 . C55 . 122.6(5) yes
C51 . C50 . C55 . 115.4(6) yes
C50 . C51 . C52 . 122.5(6) yes
C50 . C51 . H511 . 118.8 no
C52 . C51 . H511 . 118.7 no
C51 . C52 . C53 . 120.4(5) yes
C51 . C52 . C56 . 120.1(4) yes
C53 . C52 . C56 . 119.5(4) yes
C52 . C53 . C54 . 119.2(6) yes
C52 . C53 . H531 . 120.3 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 119.9(5) yes
C53 . C54 . C57 . 120.5(4) yes
C55 . C54 . C57 . 119.5(4) yes
C54 . C55 . C50 . 122.6(6) yes
C54 . C55 . H551 . 118.2 no
C50 . C55 . H551 . 119.2 no
B2 . C127 . C68 . 121.7(6) yes
B2 . C127 . C71 . 122.5(6) yes
C68 . C127 . C71 . 115.8(6) yes
C127 . C68 . C67 . 122.0(7) yes
C127 . C68 . H681 . 119.4 no
C67 . C68 . H681 . 118.7 no
C68 . C67 . C69 . 119.8(7) yes
C68 . C67 . C73 . 118.7(8) yes
C69 . C67 . C73 . 121.5(7) yes
C67 . C69 . C70 . 119.3(7) yes
C67 . C69 . H691 . 120.2 no
C70 . C69 . H691 . 120.5 no
C69 . C70 . C71 . 120.4(8) yes
C69 . C70 . C130 . 120.1(7) yes
C71 . C70 . C130 . 119.5(8) yes
C127 . C71 . C70 . 122.6(7) yes
C127 . C71 . H711 . 119.4 no
C70 . C71 . H711 . 117.9 no
C67 . C73 . F83 . 113.9(7) yes
C67 . C73 . F84 . 113.0(8) yes
F83 . C73 . F84 . 104.6(9) yes
C67 . C73 . F85 . 113.2(9) yes
F83 . C73 . F85 . 106.1(8) yes
F84 . C73 . F85 . 105.2(8) yes
B1 . N1 . C911 . 111.56(5) yes
B1 . N1 . C921 . 111.57(5) yes
C911 . N1 . C921 . 107.32(5) yes
B1 . N1 . C900 . 111.55(5) yes
C911 . N1 . C900 . 107.31(5) yes
C921 . N1 . C900 . 107.30(5) yes
B1 . N1 . C910 . 111.55(5) yes
B1 . N1 . C920 . 111.56(5) yes
C910 . N1 . C920 . 107.30(5) yes
B1 . N1 . C901 . 111.56(5) yes
C910 . N1 . C901 . 107.31(5) yes
C920 . N1 . C901 . 107.31(5) yes
C96 . Si1 . C940 . 110.6(9) yes
C96 . Si1 . C971 . 101.7(9) yes
C940 . Si1 . C971 . 113.72(9) yes
C96 . Si1 . C951 . 112.3(13) yes
C940 . Si1 . C951 . 106.3(11) yes
C971 . Si1 . C951 . 112.4(14) yes
C126 . Si2 . C941 . 108.9(9) yes
C126 . Si2 . C970 . 101.9(9) yes
C941 . Si2 . C970 . 113.71(9) yes
C126 . Si2 . C950 . 107.9(9) yes
C941 . Si2 . C950 . 112.8(8) yes
C970 . Si2 . C950 . 110.9(8) yes
C52 . C56 . F201 . 113.17(5) yes
C52 . C56 . F161 . 113.17(5) yes
F201 . C56 . F161 . 105.59(5) yes
C52 . C56 . F240 . 113.12(5) yes
F201 . C56 . F240 . 105.53(5) yes
F161 . C56 . F240 . 105.54(5) yes
C52 . C56 . F200 . 113.10(5) yes
C52 . C56 . F160 . 113.15(5) yes
F200 . C56 . F160 . 105.55(5) yes
C52 . C56 . F241 . 113.16(5) yes
F200 . C56 . F241 . 105.55(5) yes
F160 . C56 . F241 . 105.60(5) yes
C54 . C57 . F110 . 113.37(5) yes
C54 . C57 . F861 . 113.36(5) yes
F110 . C57 . F861 . 105.34(5) yes
C54 . C57 . F870 . 113.33(5) yes
F110 . C57 . F870 . 105.34(5) yes
F861 . C57 . F870 . 105.29(5) yes
C54 . C57 . F111 . 113.32(5) yes
C54 . C57 . F860 . 113.36(5) yes
F111 . C57 . F860 . 105.34(5) yes
C54 . C57 . F871 . 113.37(5) yes
F111 . C57 . F871 . 105.29(5) yes
F860 . C57 . F871 . 105.36(5) yes
C62 . C65 . F180 . 113.28(5) yes
C62 . C65 . F1010 . 113.29(5) yes
F180 . C65 . F1010 . 105.42(5) yes
C62 . C65 . F171 . 113.25(5) yes
F180 . C65 . F171 . 105.41(5) yes
F1010 . C65 . F171 . 105.41(5) yes
C62 . C65 . F181 . 113.25(5) yes
C62 . C65 . F1011 . 113.28(5) yes
F181 . C65 . F1011 . 105.41(5) yes
C62 . C65 . F170 . 113.28(5) yes
F181 . C65 . F170 . 105.42(5) yes
F1011 . C65 . F170 . 105.44(5) yes
N1 . B1 . C93 . 113.3(4) yes
N1 . B1 . Rh1 . 119.9(3) yes
C93 . B1 . Rh1 . 126.8(4) yes
N1 . B1 . H12 . 106.9 no
C93 . B1 . H12 . 109.6 no
Rh1 . B1 . H12 . 57.4 no
N1 . B1 . H11 . 107.9 no
C93 . B1 . H11 . 109.5 no
Rh1 . B1 . H11 . 52.2 no
H12 . B1 . H11 . 109.6 no
C129 . C13 . F93 . 111.2(8) yes
C129 . C13 . F95 . 113.6(7) yes
F93 . C13 . F95 . 108.2(8) yes
C129 . C13 . F10 . 112.1(7) yes
F93 . C13 . F10 . 107.4(7) yes
F95 . C13 . F10 . 103.9(9) yes
Si2 . C126 . H1262 . 109.3 no
Si2 . C126 . H1261 . 109.8 no
H1262 . C126 . H1261 . 109.5 no
Si2 . C126 . H1263 . 108.7 no
H1262 . C126 . H1263 . 109.8 no
H1261 . C126 . H1263 . 109.7 no
Si1 . C96 . C96 2_765 161.4(18) yes
Si1 . C96 . H961 . 97.1 no
C96 2_765 C96 . H961 . 97.4 no
Si1 . C96 . H962 . 82.1 no
C96 2_765 C96 . H962 . 80.6 no
H961 . C96 . H962 . 119.7 no
Si1 . C96 . H963 . 91.6 no
C96 2_765 C96 . H963 . 92.0 no
H961 . C96 . H963 . 117.4 no
H962 . C96 . H963 . 122.9 no
C70 . C130 . F28 . 110.4(8) yes
C70 . C130 . F43 . 114.8(10) yes
F28 . C130 . F43 . 102.3(8) yes
C70 . C130 . F29 . 114.6(8) yes
F28 . C130 . F29 . 106.3(10) yes
F43 . C130 . F29 . 107.5(9) yes
N1 . C910 . H9101 . 109.4 no
N1 . C910 . H9103 . 109.0 no
H9101 . C910 . H9103 . 110.2 no
N1 . C910 . H9102 . 108.7 no
H9101 . C910 . H9102 . 109.5 no
H9103 . C910 . H9102 . 110.0 no
N1 . C911 . H9112 . 109.4 no
N1 . C911 . H9111 . 108.9 no
H9112 . C911 . H9111 . 110.0 no
N1 . C911 . H9113 . 108.6 no
H9112 . C911 . H9113 . 109.8 no
H9111 . C911 . H9113 . 110.0 no
N1 . C920 . H9201 . 109.1 no
N1 . C920 . H9202 . 108.9 no
H9201 . C920 . H9202 . 109.8 no
N1 . C920 . H9203 . 110.3 no
H9201 . C920 . H9203 . 109.7 no
H9202 . C920 . H9203 . 109.0 no
N1 . C921 . H9211 . 108.5 no
N1 . C921 . H9213 . 109.5 no
H9211 . C921 . H9213 . 109.8 no
N1 . C921 . H9212 . 109.1 no
H9211 . C921 . H9212 . 109.9 no
H9213 . C921 . H9212 . 110.1 no
N1 . C900 . H9003 . 110.2 no
N1 . C900 . H9001 . 109.2 no
H9003 . C900 . H9001 . 109.4 no
N1 . C900 . H9002 . 109.5 no
H9003 . C900 . H9002 . 109.5 no
H9001 . C900 . H9002 . 109.0 no
N1 . C901 . H9011 . 109.9 no
N1 . C901 . H9013 . 109.3 no
H9011 . C901 . H9013 . 108.9 no
N1 . C901 . H9012 . 109.3 no
H9011 . C901 . H9012 . 109.8 no
H9013 . C901 . H9012 . 109.8 no
C93 . C940 . Si1 . 113.97(9) yes
C93 . C940 . H9401 . 108.3 no
Si1 . C940 . H9401 . 107.1 no
C93 . C940 . H9402 . 108.8 no
Si1 . C940 . H9402 . 108.7 no
H9401 . C940 . H9402 . 109.8 no
C93 . C941 . Si2 . 113.89(9) yes
C93 . C941 . H9411 . 110.3 no
Si2 . C941 . H9411 . 108.9 no
C93 . C941 . H9412 . 107.2 no
Si2 . C941 . H9412 . 107.4 no
H9411 . C941 . H9412 . 109.1 no
Si2 . C970 . H9701 . 107.5 no
Si2 . C970 . H9703 . 111.2 no
H9701 . C970 . H9703 . 108.9 no
Si2 . C970 . H9702 . 110.3 no
H9701 . C970 . H9702 . 109.2 no
H9703 . C970 . H9702 . 109.6 no
Si1 . C971 . H9712 . 109.1 no
Si1 . C971 . H9711 . 110.6 no
H9712 . C971 . H9711 . 109.2 no
Si1 . C971 . H9713 . 109.1 no
H9712 . C971 . H9713 . 109.7 no
H9711 . C971 . H9713 . 109.2 no
Si2 . C950 . H9501 . 113.6 no
Si2 . C950 . H9502 . 107.4 no
H9501 . C950 . H9502 . 109.2 no
Si2 . C950 . H9503 . 107.5 no
H9501 . C950 . H9503 . 109.4 no
H9502 . C950 . H9503 . 109.7 no
Si1 . C951 . H9511 . 117.2 no
Si1 . C951 . H9513 . 108.4 no
H9511 . C951 . H9513 . 109.5 no
Si1 . C951 . H9512 . 102.1 no
H9511 . C951 . H9512 . 109.7 no
H9513 . C951 . H9512 . 109.6 no
Rh1 . H12 . B1 . 85.1 no
Rh1 . H11 . B1 . 87.9 no
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
C940 . H9402 . C126 . 125.6(5) 0.972 2.074 2.756(13) yes
C941 . H9411 . C96 . 123.6(5) 0.972 2.231 2.885(13) yes
C970 . H9701 . C96 . 123.4(5) 0.964 2.529 3.164(13) yes
C951 . H9501 . C96 . 121(3) 1.150 2.318 3.070(13) yes
C950 . H9511 . C126 . 121(3) 1.191 2.201 2.990(13) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/03/14 at 12:08:51
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
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 PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART(5002,OCC) 
EQUIV PART(6001,OCC) PART(6002,OCC) 
WEIGHT -1 PART(6002,OCC) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE B   (   1,X'S) H   (  12,X'S) H   (  11,X'S) 
RIDE C   ( 126,X'S) H   (1262,X'S) H   (1261,X'S) H   (1263,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) H   ( 963,X'S) 
RIDE C   ( 910,X'S) H   (9101,X'S) H   (9103,X'S) H   (9102,X'S) 
RIDE C   ( 911,X'S) H   (9112,X'S) H   (9111,X'S) H   (9113,X'S) 
RIDE C   ( 920,X'S) H   (9201,X'S) H   (9202,X'S) H   (9203,X'S) 
RIDE C   ( 921,X'S) H   (9211,X'S) H   (9213,X'S) H   (9212,X'S) 
RIDE C   ( 900,X'S) H   (9003,X'S) H   (9001,X'S) H   (9002,X'S) 
RIDE C   ( 901,X'S) H   (9011,X'S) H   (9013,X'S) H   (9012,X'S) 
RIDE C   ( 940,X'S) H   (9401,X'S) H   (9402,X'S) 
RIDE C   ( 941,X'S) H   (9411,X'S) H   (9412,X'S) 
RIDE C   ( 970,X'S) H   (9701,X'S) H   (9703,X'S) H   (9702,X'S) 
RIDE C   ( 971,X'S) H   (9712,X'S) H   (9711,X'S) H   (9713,X'S) 
RIDE C   ( 950,X'S) H   (9501,X'S) H   (9502,X'S) H   (9503,X'S) 
RIDE C   ( 951,X'S) H   (9511,X'S) H   (9513,X'S) H   (9512,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 28/03/14 at 12:08:51
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(60) C(64) F(341) F(350) F(120) AND 
CONT C(60) C(64) F(350) F(120) F(341) AND 
CONT C(60) C(64) F(120) F(341) F(350) AND 
CONT C(60) C(64) F(340) F(351) F(121) AND 
CONT C(60) C(64) F(351) F(121) F(340) AND 
CONT C(60) C(64) F(121) F(340) F(351) 
DELU 0.015 C(60) C(64) F(341) F(350) F(120) AND 
CONT C(60) C(64) F(350) F(120) F(341) AND 
CONT C(60) C(64) F(120) F(341) F(350) AND 
CONT C(60) C(64) F(340) F(351) F(121) AND 
CONT C(60) C(64) F(351) F(121) F(340) AND 
CONT C(60) C(64) F(121) F(340) F(351) 
SIMU 0.015 C(60) C(64) F(341) F(350) F(120) AND 
CONT C(60) C(64) F(350) F(120) F(341) AND 
CONT C(60) C(64) F(120) F(341) F(350) AND 
CONT C(60) C(64) F(340) F(351) F(121) AND 
CONT C(60) C(64) F(351) F(121) F(340) AND 
CONT C(60) C(64) F(121) F(340) F(351) 
SAME C(62) C(65) F(180) F(1010) F(171) AND 
CONT C(62) C(65) F(1010) F(171) F(180) AND 
CONT C(62) C(65) F(171) F(180) F(1010) AND 
CONT C(62) C(65) F(181) F(1011) F(170) AND 
CONT C(62) C(65) F(1011) F(170) F(181) AND 
CONT C(62) C(65) F(170) F(181) F(1011) 
DELU 0.015 C(62) C(65) F(180) F(1010) F(171) AND 
CONT C(62) C(65) F(1010) F(171) F(180) AND 
CONT C(62) C(65) F(171) F(180) F(1010) AND 
CONT C(62) C(65) F(181) F(1011) F(170) AND 
CONT C(62) C(65) F(1011) F(170) F(181) AND 
CONT C(62) C(65) F(170) F(181) F(1011) 
SIMU 0.015 C(62) C(65) F(180) F(1010) F(171) AND 
CONT C(62) C(65) F(1010) F(171) F(180) AND 
CONT C(62) C(65) F(171) F(180) F(1010) AND 
CONT C(62) C(65) F(181) F(1011) F(170) AND 
CONT C(62) C(65) F(1011) F(170) F(181) AND 
CONT C(62) C(65) F(170) F(181) F(1011) 
SAME C(54) C(57) F(110) F(861) F(870) AND 
CONT C(54) C(57) F(861) F(870) F(110) AND 
CONT C(54) C(57) F(870) F(110) F(861) AND 
CONT C(54) C(57) F(111) F(860) F(871) AND 
CONT C(54) C(57) F(860) F(871) F(111) AND 
CONT C(54) C(57) F(871) F(111) F(860) 
DELU 0.015 C(54) C(57) F(110) F(861) F(870) AND 
CONT C(54) C(57) F(861) F(870) F(110) AND 
CONT C(54) C(57) F(870) F(110) F(861) AND 
CONT C(54) C(57) F(111) F(860) F(871) AND 
CONT C(54) C(57) F(860) F(871) F(111) AND 
CONT C(54) C(57) F(871) F(111) F(860) 
SIMU 0.015 C(54) C(57) F(110) F(861) F(870) AND 
CONT C(54) C(57) F(861) F(870) F(110) AND 
CONT C(54) C(57) F(870) F(110) F(861) AND 
CONT C(54) C(57) F(111) F(860) F(871) AND 
CONT C(54) C(57) F(860) F(871) F(111) AND 
CONT C(54) C(57) F(871) F(111) F(860) 
SAME C(52) C(56) F(201) F(161) F(240) AND 
CONT C(52) C(56) F(161) F(240) F(201) AND 
CONT C(52) C(56) F(240) F(201) F(161) AND 
CONT C(52) C(56) F(200) F(160) F(241) AND 
CONT C(52) C(56) F(160) F(241) F(200) AND 
CONT C(52) C(56) F(241) F(200) F(160) 
DELU 0.015 C(52) C(56) F(201) F(161) F(240) AND 
CONT C(52) C(56) F(161) F(240) F(201) AND 
CONT C(52) C(56) F(240) F(201) F(161) AND 
CONT C(52) C(56) F(200) F(160) F(241) AND 
CONT C(52) C(56) F(160) F(241) F(200) AND 
CONT C(52) C(56) F(241) F(200) F(160) 
SIMU 0.015 C(52) C(56) F(201) F(161) F(240) AND 
CONT C(52) C(56) F(161) F(240) F(201) AND 
CONT C(52) C(56) F(240) F(201) F(161) AND 
CONT C(52) C(56) F(200) F(160) F(241) AND 
CONT C(52) C(56) F(160) F(241) F(200) AND 
CONT C(52) C(56) F(241) F(200) F(160) 
SAME B(1) N(1) C(900) C(911) C(921) AND 
CONT B(1) N(1) C(911) C(921) C(900) AND 
CONT B(1) N(1) C(921) C(900) C(911) AND 
CONT B(1) N(1) C(901) C(910) C(920) AND 
CONT B(1) N(1) C(910) C(920) C(901) AND 
CONT B(1) N(1) C(920) C(901) C(910) 
DELU 0.015 B(1) N(1) C(900) C(911) C(921) AND 
CONT B(1) N(1) C(911) C(921) C(900) AND 
CONT B(1) N(1) C(921) C(900) C(911) AND 
CONT B(1) N(1) C(901) C(910) C(920) AND 
CONT B(1) N(1) C(910) C(920) C(901) AND 
CONT B(1) N(1) C(920) C(901) C(910) 
SIMU 0.015 B(1) N(1) C(900) C(911) C(921) AND 
CONT B(1) N(1) C(911) C(921) C(900) AND 
CONT B(1) N(1) C(921) C(900) C(911) AND 
CONT B(1) N(1) C(901) C(910) C(920) AND 
CONT B(1) N(1) C(910) C(920) C(901) AND 
CONT B(1) N(1) C(920) C(901) C(910) 
SAME C(93) C(940) SI(1) C(971) AND 
CONT C(93) C(941) SI(2) C(970) 
DELU 0.015 C(93) C(940) SI(1) C(971) AND 
CONT C(93) C(941) SI(2) C(970) 
SIMU 0.015 C(93) C(940) SI(1) C(971) AND 
CONT C(93) C(941) SI(2) C(970) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 Y 
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 145 11 ' '
2 0.322 0.344 0.259 32 1 ' '
3 0.677 0.655 0.740 32 1 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 1001382'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_8

#--------------------------------- 
# [Rh(XantPhos)PCy3][BArF4]
#--------------------------------- 

_audit_creation_date             14-03-17
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'HCJ_009 At 16:56 on 21/ 8'
_chemical_name_systematic        '[Rh(Xantphos)(PCy3)][BArF4]'
_chemical_melting_point          .


_refine_special_details          
; 
The difference map indicated the presence of diffuse electron
density believed to be disordered pentane solvent.  SQUEEZE 
was used leaving a void from which the electron density was removed.

Rotational disorder of some of the CF3 groups of the anion was 
treated by modelling the fluorine atoms over two sites and 
restraining their geometry. 


;




_cell_length_a                   12.90760(10)
_cell_length_b                   17.8030(2)
_cell_length_c                   19.9590(3)
_cell_angle_alpha                87.9991(5)
_cell_angle_beta                 74.6948(5)
_cell_angle_gamma                87.0039(6)
_cell_volume                     4416.68(9)

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

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
Rh -1.1178 0.9187 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'
P 0.1023 0.0942 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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 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'
B 0.0013 0.0007 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'
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'
F 0.0171 0.0103 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'


_cell_formula_units_Z            2

# Given Formula = C89 H77 B1 F24 O1 P3 Rh1 
# Dc =      1.37 Fooo =   1860.00 Mu =      3.43 M =   1825.18
# Found Formula = C89 H77 B1 F24.00 O1 P3 Rh1 
# Dc =      1.37 FOOO =   1860.00 Mu =      3.43 M =   1825.18

_chemical_formula_sum            'C89 H77 B1 F24 O1 P3 Rh1'
_chemical_formula_moiety         'C32 H12 B1 F24, C57 H65 O1 P3 Rh1'
_chemical_compound_source        ?
_chemical_formula_weight         1825.18


_cell_measurement_reflns_used    17430
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_max          0.320

_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    0.343

# Sheldrick geometric approximatio 0.90 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_T_max  1
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      150
_diffrn_reflns_number            61434
_reflns_number_total             20022
_diffrn_reflns_av_R_equivalents  0.050
# Number of reflections without Friedels Law is 20022 
# Number of reflections with Friedels Law is 20022 
# Theoretical number of reflections is about 20275 


_diffrn_reflns_theta_min         5.099
_diffrn_reflns_theta_max         27.491
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        25.292
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -23
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   1.80
_oxford_diffrn_Wilson_scale      32.10

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.85
_refine_diff_density_max         1.18


# 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>0.0\s(I)
_refine_ls_number_reflns         20022
_refine_ls_number_restraints     456
_refine_ls_number_parameters     1128
_oxford_refine_ls_R_factor_ref   0.0857
_refine_ls_wR_factor_ref         0.1393
_refine_ls_goodness_of_fit_ref   0.9426
_refine_ls_shift/su_max          0.0430749
_refine_ls_shift/su_mean         0.0011332


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        20022
_refine_ls_R_factor_all          0.0857
_refine_ls_wR_factor_all         0.1393

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14530
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_gt          0.1339

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 1.57P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
P2 P 0.66139(6) 0.38628(4) 0.79310(4) 0.0213 1.0000 Uani . . . . . .
P1 P 1.01891(6) 0.34151(4) 0.71254(4) 0.0214 1.0000 Uani . . . . . .
P3 P 0.82205(6) 0.22110(4) 0.79285(4) 0.0210 1.0000 Uani . . . . . .
F1 F 0.75651(15) -0.10398(13) 0.58058(10) 0.0488 1.0000 Uani . . . . . .
F2 F 0.77571(19) -0.01133(12) 0.63942(13) 0.0653 1.0000 Uani . . . . . .
F3 F 0.86116(15) -0.11572(15) 0.64723(12) 0.0579 1.0000 Uani . . . . . .
F4 F 0.6540(2) -0.08406(13) 0.91394(12) 0.0571 1.0000 Uani . . . . . .
F5 F 0.69301(17) -0.20092(13) 0.89803(11) 0.0527 1.0000 Uani . . . . . .
F6 F 0.52992(16) -0.16408(15) 0.94161(11) 0.0575 1.0000 Uani . . . . . .
F7 F 0.2951(2) 0.0619(2) 0.91323(17) 0.1114 1.0000 Uani . . . . . .
F8 F 0.2156(4) -0.00640(17) 0.99686(17) 0.1254 1.0000 Uani . . . . . .
F9 F 0.1293(2) 0.07394(15) 0.95518(17) 0.0846 1.0000 Uani . . . . . .
F10 F -0.10942(16) -0.07928(13) 0.87478(15) 0.0645 1.0000 Uani . . . . . .
F11 F -0.04692(15) -0.15646(13) 0.79439(11) 0.0502 1.0000 Uani . . . . . .
F12 F -0.06256(17) -0.19177(14) 0.89893(13) 0.0605 1.0000 Uani . . . . . .
F13 F 0.2999(2) -0.41597(15) 0.88734(12) 0.0657 1.0000 Uani . . . . . .
F14 F 0.15766(16) -0.39744(13) 0.85504(13) 0.0593 1.0000 Uani . . . . . .
F15 F 0.2639(2) -0.49163(12) 0.81788(13) 0.0753 1.0000 Uani . . . . . .
F19 F 0.48631(19) 0.09380(12) 0.58601(13) 0.0567 1.0000 Uani . . . . . .
F20 F 0.3218(2) 0.12884(12) 0.61528(15) 0.0815 1.0000 Uani . . . . . .
F21 F 0.4008(2) 0.10677(13) 0.50921(12) 0.0646 1.0000 Uani . . . . . .
C1 C 0.5689(2) 0.37397(16) 0.87954(15) 0.0247 1.0000 Uani . . . . . .
C2 C 0.5842(3) 0.41470(18) 0.93376(16) 0.0308 1.0000 Uani . . . . . .
C3 C 0.5227(3) 0.40213(19) 1.00114(17) 0.0378 1.0000 Uani . . . . . .
C4 C 0.4446(3) 0.3496(2) 1.01486(18) 0.0404 1.0000 Uani . . . . . .
C5 C 0.4281(3) 0.30932(19) 0.96096(17) 0.0356 1.0000 Uani . . . . . .
C6 C 0.4904(2) 0.32032(17) 0.89403(16) 0.0284 1.0000 Uani . . . . . .
C7 C 0.5823(2) 0.37462(15) 0.73047(15) 0.0233 1.0000 Uani . . . . . .
C8 C 0.4701(2) 0.38241(16) 0.74663(16) 0.0259 1.0000 Uani . . . . . .
C9 C 0.4164(3) 0.37466(18) 0.69602(18) 0.0342 1.0000 Uani . . . . . .
C10 C 0.4735(3) 0.3615(2) 0.62824(18) 0.0403 1.0000 Uani . . . . . .
C11 C 0.5853(3) 0.3562(2) 0.61087(18) 0.0409 1.0000 Uani . . . . . .
C12 C 0.6385(2) 0.36262(18) 0.66160(16) 0.0314 1.0000 Uani . . . . . .
C13 C 0.6731(2) 0.48909(16) 0.78800(15) 0.0250 1.0000 Uani . . . . . .
C14 C 0.5814(2) 0.53671(17) 0.80290(17) 0.0305 1.0000 Uani . . . . . .
C15 C 0.5908(3) 0.61359(18) 0.79777(19) 0.0367 1.0000 Uani . . . . . .
C16 C 0.6914(3) 0.64315(17) 0.77803(17) 0.0332 1.0000 Uani . . . . . .
C17 C 0.7851(2) 0.59782(16) 0.76239(16) 0.0290 1.0000 Uani . . . . . .
C18 C 0.7725(2) 0.51997(16) 0.76783(15) 0.0257 1.0000 Uani . . . . . .
C19 C 0.8946(3) 0.63194(17) 0.74441(19) 0.0369 1.0000 Uani . . . . . .
C20 C 0.8973(4) 0.6983(2) 0.6931(3) 0.0690 1.0000 Uani . . . . . .
C21 C 0.9188(3) 0.6583(3) 0.8113(2) 0.0636 1.0000 Uani . . . . . .
C22 C 0.9817(3) 0.57230(17) 0.71256(17) 0.0315 1.0000 Uani . . . . . .
C23 C 1.0850(3) 0.59293(19) 0.67765(19) 0.0399 1.0000 Uani . . . . . .
C24 C 1.1667(3) 0.54008(19) 0.6523(2) 0.0411 1.0000 Uani . . . . . .
C25 C 1.1475(2) 0.46506(18) 0.66284(18) 0.0328 1.0000 Uani . . . . . .
C26 C 1.0451(2) 0.44167(16) 0.69804(16) 0.0254 1.0000 Uani . . . . . .
C27 C 0.9639(2) 0.49608(16) 0.72066(15) 0.0254 1.0000 Uani . . . . . .
C28 C 1.1210(2) 0.30961(16) 0.75707(15) 0.0239 1.0000 Uani . . . . . .
C29 C 1.1327(2) 0.35191(17) 0.81240(16) 0.0286 1.0000 Uani . . . . . .
C30 C 1.1966(3) 0.3245(2) 0.85392(18) 0.0363 1.0000 Uani . . . . . .
C31 C 1.2500(3) 0.2546(2) 0.84200(18) 0.0380 1.0000 Uani . . . . . .
C32 C 1.2408(2) 0.21314(18) 0.78660(18) 0.0343 1.0000 Uani . . . . . .
C33 C 1.1773(2) 0.24008(17) 0.74439(17) 0.0279 1.0000 Uani . . . . . .
C34 C 1.0647(2) 0.30590(16) 0.62442(15) 0.0268 1.0000 Uani . . . . . .
C35 C 1.1723(3) 0.29013(18) 0.59033(17) 0.0346 1.0000 Uani . . . . . .
C36 C 1.1997(3) 0.2653(2) 0.52287(19) 0.0472 1.0000 Uani . . . . . .
C37 C 1.1201(4) 0.2574(2) 0.4880(2) 0.0555 1.0000 Uani . . . . . .
C38 C 1.0136(4) 0.2749(2) 0.5212(2) 0.0534 1.0000 Uani . . . . . .
C39 C 0.9863(3) 0.29888(19) 0.58934(17) 0.0369 1.0000 Uani . . . . . .
C40 C 0.8300(2) 0.20724(16) 0.88442(15) 0.0246 1.0000 Uani . . . . . .
C41 C 0.9331(2) 0.23875(19) 0.89431(16) 0.0316 1.0000 Uani . . . . . .
C42 C 0.9431(3) 0.2210(2) 0.96845(17) 0.0416 1.0000 Uani . . . . . .
C43 C 0.8467(3) 0.2537(2) 1.02223(17) 0.0422 1.0000 Uani . . . . . .
C44 C 0.7427(3) 0.2259(2) 1.01187(17) 0.0396 1.0000 Uani . . . . . .
C45 C 0.7328(2) 0.24142(19) 0.93767(16) 0.0322 1.0000 Uani . . . . . .
C46 C 0.6908(2) 0.18038(16) 0.79528(16) 0.0245 1.0000 Uani . . . . . .
C47 C 0.6717(3) 0.10176(18) 0.8299(2) 0.0376 1.0000 Uani . . . . . .
C48 C 0.5527(3) 0.0843(2) 0.8413(2) 0.0472 1.0000 Uani . . . . . .
C49 C 0.5185(3) 0.08946(19) 0.7734(2) 0.0433 1.0000 Uani . . . . . .
C50 C 0.5432(2) 0.16516(19) 0.73695(19) 0.0361 1.0000 Uani . . . . . .
C51 C 0.6616(2) 0.18180(18) 0.72571(17) 0.0312 1.0000 Uani . . . . . .
C52 C 0.9324(2) 0.15665(16) 0.74306(15) 0.0249 1.0000 Uani . . . . . .
C53 C 0.9667(3) 0.08743(19) 0.78140(19) 0.0411 1.0000 Uani . . . . . .
C54 C 1.0681(3) 0.04834(19) 0.7350(2) 0.0415 1.0000 Uani . . . . . .
C55 C 1.0522(3) 0.0261(2) 0.6667(2) 0.0481 1.0000 Uani . . . . . .
C56 C 1.0165(3) 0.0941(2) 0.62788(19) 0.0436 1.0000 Uani . . . . . .
C57 C 0.9146(2) 0.13291(18) 0.67418(17) 0.0329 1.0000 Uani . . . . . .
C60 C 0.4859(2) -0.13896(16) 0.74420(16) 0.0242 1.0000 Uani . . . . . .
C61 C 0.5745(2) -0.11924(15) 0.69028(16) 0.0239 1.0000 Uani . . . . . .
C62 C 0.6756(2) -0.10988(16) 0.70204(16) 0.0253 1.0000 Uani . . . . . .
C63 C 0.6906(2) -0.11759(16) 0.76749(17) 0.0280 1.0000 Uani . . . . . .
C64 C 0.6034(2) -0.13815(16) 0.82206(16) 0.0268 1.0000 Uani . . . . . .
C65 C 0.5042(2) -0.14952(16) 0.80989(16) 0.0262 1.0000 Uani . . . . . .
C66 C 0.7664(2) -0.08563(18) 0.64334(18) 0.0331 1.0000 Uani . . . . . .
C67 C 0.6188(3) -0.1468(2) 0.89393(18) 0.0352 1.0000 Uani . . . . . .
C68 C 0.2685(2) -0.12044(15) 0.79431(15) 0.0234 1.0000 Uani . . . . . .
C69 C 0.2795(2) -0.06386(16) 0.83912(15) 0.0248 1.0000 Uani . . . . . .
C70 C 0.1932(2) -0.03305(16) 0.88870(15) 0.0258 1.0000 Uani . . . . . .
C71 C 0.0895(2) -0.05640(17) 0.89485(16) 0.0280 1.0000 Uani . . . . . .
C72 C 0.0754(2) -0.11048(16) 0.85036(16) 0.0253 1.0000 Uani . . . . . .
C73 C 0.1634(2) -0.14156(16) 0.80136(15) 0.0242 1.0000 Uani . . . . . .
C74 C 0.2097(3) 0.02331(19) 0.93703(19) 0.0367 1.0000 Uani . . . . . .
C75 C -0.0347(2) -0.13444(19) 0.85524(18) 0.0342 1.0000 Uani . . . . . .
C76 C 0.3679(2) -0.24555(16) 0.72609(15) 0.0230 1.0000 Uani . . . . . .
C77 C 0.3129(2) -0.29385(16) 0.77903(15) 0.0245 1.0000 Uani . . . . . .
C78 C 0.3196(2) -0.37187(16) 0.77271(16) 0.0251 1.0000 Uani . . . . . .
C79 C 0.3822(2) -0.40490(17) 0.71268(16) 0.0285 1.0000 Uani . . . . . .
C80 C 0.4374(2) -0.35870(15) 0.66001(14) 0.0315 1.0000 Uani D . . . . .
C81 C 0.4305(2) -0.28156(17) 0.66660(17) 0.0297 1.0000 Uani . . . . . .
C82 C 0.2598(3) -0.41933(18) 0.83201(18) 0.0355 1.0000 Uani . . . . . .
C83 C 0.49919(19) -0.39371(11) 0.59333(10) 0.0609 1.0000 Uani D . . . . .
C84 C 0.3512(2) -0.11139(16) 0.66091(15) 0.0242 1.0000 Uani . . . . . .
C85 C 0.3785(2) -0.03635(17) 0.64529(15) 0.0251 1.0000 Uani . . . . . .
C86 C 0.3611(2) 0.00177(17) 0.58677(16) 0.0270 1.0000 Uani . . . . . .
C87 C 0.3148(2) -0.03319(18) 0.54188(16) 0.0317 1.0000 Uani . . . . . .
C88 C 0.2850(2) -0.10608(16) 0.55648(15) 0.0343 1.0000 Uani D . . . . .
C89 C 0.3026(2) -0.14451(17) 0.61509(16) 0.0285 1.0000 Uani . . . . . .
C90 C 0.2306(2) -0.14436(13) 0.51092(12) 0.0630 1.0000 Uani D . . . . .
C91 C 0.3913(3) 0.08170(18) 0.57450(17) 0.0341 1.0000 Uani . . . . . .
Rh1 Rh 0.838372(16) 0.344783(12) 0.764456(11) 0.0196 1.0000 Uani . . . . . .
O1 O 0.86245(15) 0.46870(10) 0.75290(11) 0.0254 1.0000 Uani . . . . . .
B1 B 0.3676(3) -0.15437(18) 0.73179(18) 0.0235 1.0000 Uani . . . . . .
F220 F 0.1612(7) -0.1938(5) 0.5447(2) 0.0921 0.383(6) Uani D . P 1 2 .
F221 F 0.1255(3) -0.1345(4) 0.5298(3) 0.1138 0.617(6) Uani D . P 1 1 .
F240 F 0.2493(5) -0.2178(2) 0.5092(3) 0.0852 0.617(6) Uani D . P 1 1 .
F241 F 0.2980(4) -0.1824(6) 0.4607(4) 0.1068 0.383(6) Uani D . P 1 2 .
F230 F 0.1761(8) -0.0985(2) 0.4798(5) 0.0821 0.383(6) Uani D . P 1 2 .
F231 F 0.2599(6) -0.1210(3) 0.4457(2) 0.0977 0.617(6) Uani D . P 1 1 .
F180 F 0.5590(6) -0.3464(2) 0.5499(3) 0.0689 0.544(12) Uani D . P 2 2 .
F181 F 0.5944(5) -0.3664(4) 0.5682(3) 0.1091 0.456(12) Uani D . P 2 1 .
F160 F 0.4504(5) -0.3844(6) 0.5431(3) 0.1081 0.456(12) Uani D . P 2 1 .
F161 F 0.4372(4) -0.4221(5) 0.5584(3) 0.1080 0.544(12) Uani D . P 2 2 .
F170 F 0.5164(8) -0.4653(2) 0.5989(2) 0.0708 0.456(12) Uani D . P 2 1 .
F171 F 0.5658(7) -0.4498(4) 0.60217(18) 0.1151 0.544(12) Uani D . P 2 2 .
H21 H 0.6355 0.4510 0.9251 0.0388 1.0000 Uiso R . . . . .
H31 H 0.5370 0.4296 1.0375 0.0470 1.0000 Uiso R . . . . .
H41 H 0.4014 0.3412 1.0601 0.0503 1.0000 Uiso R . . . . .
H51 H 0.3732 0.2737 0.9699 0.0445 1.0000 Uiso R . . . . .
H61 H 0.4791 0.2920 0.8584 0.0345 1.0000 Uiso R . . . . .
H81 H 0.4301 0.3924 0.7932 0.0321 1.0000 Uiso R . . . . .
H91 H 0.3406 0.3780 0.7086 0.0414 1.0000 Uiso R . . . . .
H101 H 0.4370 0.3563 0.5935 0.0484 1.0000 Uiso R . . . . .
H111 H 0.6248 0.3483 0.5652 0.0486 1.0000 Uiso R . . . . .
H121 H 0.7141 0.3584 0.6497 0.0380 1.0000 Uiso R . . . . .
H141 H 0.5142 0.5167 0.8176 0.0388 1.0000 Uiso R . . . . .
H151 H 0.5281 0.6455 0.8069 0.0435 1.0000 Uiso R . . . . .
H161 H 0.6962 0.6954 0.7757 0.0406 1.0000 Uiso R . . . . .
H201 H 0.9690 0.7167 0.6799 0.1102 1.0000 Uiso R . . . . .
H202 H 0.8455 0.7363 0.7152 0.1097 1.0000 Uiso R . . . . .
H203 H 0.8765 0.6798 0.6536 0.1095 1.0000 Uiso R . . . . .
H211 H 0.9912 0.6770 0.8015 0.0920 1.0000 Uiso R . . . . .
H212 H 0.8664 0.6982 0.8300 0.0924 1.0000 Uiso R . . . . .
H213 H 0.9130 0.6158 0.8453 0.0922 1.0000 Uiso R . . . . .
H231 H 1.0979 0.6452 0.6695 0.0474 1.0000 Uiso R . . . . .
H241 H 1.2355 0.5553 0.6282 0.0505 1.0000 Uiso R . . . . .
H251 H 1.2019 0.4284 0.6458 0.0402 1.0000 Uiso R . . . . .
H291 H 1.0953 0.3986 0.8216 0.0367 1.0000 Uiso R . . . . .
H301 H 1.2042 0.3522 0.8910 0.0443 1.0000 Uiso R . . . . .
H311 H 1.2911 0.2365 0.8722 0.0463 1.0000 Uiso R . . . . .
H321 H 1.2777 0.1658 0.7774 0.0427 1.0000 Uiso R . . . . .
H331 H 1.1715 0.2105 0.7067 0.0343 1.0000 Uiso R . . . . .
H351 H 1.2265 0.2971 0.6142 0.0434 1.0000 Uiso R . . . . .
H361 H 1.2704 0.2540 0.4997 0.0572 1.0000 Uiso R . . . . .
H371 H 1.1389 0.2405 0.4426 0.0684 1.0000 Uiso R . . . . .
H381 H 0.9610 0.2713 0.4973 0.0631 1.0000 Uiso R . . . . .
H391 H 0.9144 0.3115 0.6114 0.0448 1.0000 Uiso R . . . . .
H401 H 0.8315 0.1531 0.8943 0.0294 1.0000 Uiso R . . . . .
H411 H 0.9283 0.2936 0.8882 0.0378 1.0000 Uiso R . . . . .
H412 H 0.9955 0.2176 0.8597 0.0381 1.0000 Uiso R . . . . .
H421 H 1.0067 0.2450 0.9738 0.0522 1.0000 Uiso R . . . . .
H422 H 0.9506 0.1659 0.9768 0.0517 1.0000 Uiso R . . . . .
H431 H 0.8511 0.2373 1.0688 0.0499 1.0000 Uiso R . . . . .
H432 H 0.8475 0.3083 1.0179 0.0502 1.0000 Uiso R . . . . .
H441 H 0.6818 0.2534 1.0436 0.0471 1.0000 Uiso R . . . . .
H442 H 0.7430 0.1713 1.0211 0.0478 1.0000 Uiso R . . . . .
H451 H 0.7302 0.2953 0.9295 0.0392 1.0000 Uiso R . . . . .
H452 H 0.6683 0.2185 0.9331 0.0392 1.0000 Uiso R . . . . .
H461 H 0.6389 0.2148 0.8251 0.0298 1.0000 Uiso R . . . . .
H471 H 0.6913 0.1000 0.8739 0.0485 1.0000 Uiso R . . . . .
H472 H 0.7170 0.0640 0.7994 0.0476 1.0000 Uiso R . . . . .
H481 H 0.5094 0.1219 0.8735 0.0570 1.0000 Uiso R . . . . .
H482 H 0.5411 0.0333 0.8622 0.0571 1.0000 Uiso R . . . . .
H491 H 0.5578 0.0496 0.7418 0.0531 1.0000 Uiso R . . . . .
H492 H 0.4415 0.0810 0.7814 0.0532 1.0000 Uiso R . . . . .
H501 H 0.4982 0.2045 0.7658 0.0438 1.0000 Uiso R . . . . .
H502 H 0.5256 0.1645 0.6927 0.0450 1.0000 Uiso R . . . . .
H511 H 0.6755 0.2305 0.7029 0.0388 1.0000 Uiso R . . . . .
H512 H 0.7060 0.1441 0.6959 0.0394 1.0000 Uiso R . . . . .
H521 H 0.9959 0.1883 0.7301 0.0309 1.0000 Uiso R . . . . .
H531 H 0.9813 0.1022 0.8245 0.0521 1.0000 Uiso R . . . . .
H532 H 0.9093 0.0513 0.7915 0.0524 1.0000 Uiso R . . . . .
H541 H 1.0890 0.0045 0.7593 0.0527 1.0000 Uiso R . . . . .
H542 H 1.1253 0.0836 0.7262 0.0520 1.0000 Uiso R . . . . .
H551 H 1.1200 0.0035 0.6378 0.0572 1.0000 Uiso R . . . . .
H552 H 0.9957 -0.0096 0.6744 0.0573 1.0000 Uiso R . . . . .
H561 H 1.0735 0.1301 0.6170 0.0540 1.0000 Uiso R . . . . .
H562 H 1.0010 0.0789 0.5854 0.0542 1.0000 Uiso R . . . . .
H571 H 0.8927 0.1775 0.6503 0.0408 1.0000 Uiso R . . . . .
H572 H 0.8566 0.0985 0.6828 0.0416 1.0000 Uiso R . . . . .
H611 H 0.5667 -0.1112 0.6451 0.0290 1.0000 Uiso R . . . . .
H631 H 0.7584 -0.1095 0.7754 0.0339 1.0000 Uiso R . . . . .
H651 H 0.4468 -0.1647 0.8466 0.0317 1.0000 Uiso R . . . . .
H691 H 0.3487 -0.0448 0.8358 0.0311 1.0000 Uiso R . . . . .
H711 H 0.0295 -0.0359 0.9282 0.0329 1.0000 Uiso R . . . . .
H731 H 0.1504 -0.1772 0.7717 0.0296 1.0000 Uiso R . . . . .
H771 H 0.2704 -0.2732 0.8209 0.0301 1.0000 Uiso R . . . . .
H791 H 0.3878 -0.4579 0.7076 0.0353 1.0000 Uiso R . . . . .
H811 H 0.4702 -0.2501 0.6291 0.0367 1.0000 Uiso R . . . . .
H851 H 0.4092 -0.0104 0.6758 0.0317 1.0000 Uiso R . . . . .
H871 H 0.3065 -0.0082 0.5017 0.0385 1.0000 Uiso R . . . . .
H891 H 0.2789 -0.1950 0.6248 0.0344 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19284(9)
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
P2 . C1 . 1.834(3) yes
P2 . C7 . 1.834(3) yes
P2 . C13 . 1.842(3) yes
P2 . Rh1 . 2.2923(7) yes
P1 . C26 . 1.831(3) yes
P1 . C28 . 1.831(3) yes
P1 . C34 . 1.826(3) yes
P1 . Rh1 . 2.2854(7) yes
P3 . C40 . 1.864(3) yes
P3 . C46 . 1.866(3) yes
P3 . C52 . 1.870(3) yes
P3 . Rh1 . 2.2611(7) yes
F1 . C66 . 1.345(4) yes
F2 . C66 . 1.332(4) yes
F3 . C66 . 1.330(4) yes
F4 . C67 . 1.340(4) yes
F5 . C67 . 1.339(4) yes
F6 . C67 . 1.325(4) yes
F7 . C74 . 1.301(4) yes
F8 . C74 . 1.308(4) yes
F9 . C74 . 1.322(4) yes
F10 . C75 . 1.333(4) yes
F11 . C75 . 1.340(4) yes
F12 . C75 . 1.320(4) yes
F13 . C82 . 1.342(4) yes
F14 . C82 . 1.319(4) yes
F15 . C82 . 1.323(4) yes
F19 . C91 . 1.336(4) yes
F20 . C91 . 1.325(4) yes
F21 . C91 . 1.339(4) yes
C1 . C2 . 1.385(4) yes
C1 . C6 . 1.396(4) yes
C2 . C3 . 1.387(5) yes
C2 . H21 . 0.929 no
C3 . C4 . 1.379(5) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.381(5) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.379(5) yes
C5 . H51 . 0.953 no
C6 . H61 . 0.932 no
C7 . C8 . 1.398(4) yes
C7 . C12 . 1.393(4) yes
C8 . C9 . 1.382(4) yes
C8 . H81 . 0.955 no
C9 . C10 . 1.380(5) yes
C9 . H91 . 0.942 no
C10 . C11 . 1.392(5) yes
C10 . H101 . 0.945 no
C11 . C12 . 1.376(4) yes
C11 . H111 . 0.932 no
C12 . H121 . 0.941 no
C13 . C14 . 1.391(4) yes
C13 . C18 . 1.376(4) yes
C14 . C15 . 1.378(4) yes
C14 . H141 . 0.926 no
C15 . C16 . 1.381(5) yes
C15 . H151 . 0.945 no
C16 . C17 . 1.388(4) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.401(4) yes
C17 . C19 . 1.518(4) yes
C18 . O1 . 1.413(3) yes
C19 . C20 . 1.532(5) yes
C19 . C21 . 1.542(5) yes
C19 . C22 . 1.530(4) yes
C20 . H201 . 0.964 no
C20 . H202 . 0.959 no
C20 . H203 . 0.969 no
C21 . H211 . 0.977 no
C21 . H212 . 0.969 no
C21 . H213 . 0.992 no
C22 . C23 . 1.393(5) yes
C22 . C27 . 1.385(4) yes
C23 . C24 . 1.379(5) yes
C23 . H231 . 0.956 no
C24 . C25 . 1.370(5) yes
C24 . H241 . 0.940 no
C25 . C26 . 1.400(4) yes
C25 . H251 . 0.936 no
C26 . C27 . 1.384(4) yes
C27 . O1 . 1.403(3) yes
C28 . C29 . 1.403(4) yes
C28 . C33 . 1.398(4) yes
C29 . C30 . 1.377(4) yes
C29 . H291 . 0.939 no
C30 . C31 . 1.387(5) yes
C30 . H301 . 0.932 no
C31 . C32 . 1.385(5) yes
C31 . H311 . 0.941 no
C32 . C33 . 1.381(4) yes
C32 . H321 . 0.946 no
C33 . H331 . 0.954 no
C34 . C35 . 1.394(4) yes
C34 . C39 . 1.387(4) yes
C35 . C36 . 1.381(5) yes
C35 . H351 . 0.960 no
C36 . C37 . 1.399(6) yes
C36 . H361 . 0.923 no
C37 . C38 . 1.384(6) yes
C37 . H371 . 0.931 no
C38 . C39 . 1.388(5) yes
C38 . H381 . 0.934 no
C39 . H391 . 0.935 no
C40 . C41 . 1.533(4) yes
C40 . C45 . 1.528(4) yes
C40 . H401 . 0.977 no
C41 . C42 . 1.540(4) yes
C41 . H411 . 0.981 no
C41 . H412 . 0.980 no
C42 . C43 . 1.517(5) yes
C42 . H421 . 0.976 no
C42 . H422 . 0.993 no
C43 . C44 . 1.520(5) yes
C43 . H431 . 0.980 no
C43 . H432 . 0.972 no
C44 . C45 . 1.534(4) yes
C44 . H441 . 0.989 no
C44 . H442 . 0.984 no
C45 . H451 . 0.969 no
C45 . H452 . 0.972 no
C46 . C47 . 1.541(4) yes
C46 . C51 . 1.530(4) yes
C46 . H461 . 0.975 no
C47 . C48 . 1.539(4) yes
C47 . H471 . 0.975 no
C47 . H472 . 0.982 no
C48 . C49 . 1.531(5) yes
C48 . H481 . 0.987 no
C48 . H482 . 0.987 no
C49 . C50 . 1.517(5) yes
C49 . H491 . 0.993 no
C49 . H492 . 0.983 no
C50 . C51 . 1.529(4) yes
C50 . H501 . 0.984 no
C50 . H502 . 0.968 no
C51 . H511 . 0.969 no
C51 . H512 . 0.971 no
C52 . C53 . 1.535(4) yes
C52 . C57 . 1.529(4) yes
C52 . H521 . 0.991 no
C53 . C54 . 1.538(4) yes
C53 . H531 . 0.975 no
C53 . H532 . 0.982 no
C54 . C55 . 1.501(5) yes
C54 . H541 . 0.968 no
C54 . H542 . 0.971 no
C55 . C56 . 1.531(5) yes
C55 . H551 . 0.986 no
C55 . H552 . 0.971 no
C56 . C57 . 1.539(4) yes
C56 . H561 . 0.977 no
C56 . H562 . 0.972 no
C57 . H571 . 0.979 no
C57 . H572 . 0.969 no
C60 . C61 . 1.398(4) yes
C60 . C65 . 1.397(4) yes
C60 . B1 . 1.649(4) yes
C61 . C62 . 1.406(4) yes
C61 . H611 . 0.939 no
C62 . C63 . 1.371(4) yes
C62 . C66 . 1.491(4) yes
C63 . C64 . 1.398(4) yes
C63 . H631 . 0.948 no
C64 . C65 . 1.391(4) yes
C64 . C67 . 1.501(4) yes
C65 . H651 . 0.938 no
C68 . C69 . 1.407(4) yes
C68 . C73 . 1.396(4) yes
C68 . B1 . 1.639(4) yes
C69 . C70 . 1.383(4) yes
C69 . H691 . 0.957 no
C70 . C71 . 1.395(4) yes
C70 . C74 . 1.477(4) yes
C71 . C72 . 1.383(4) yes
C71 . H711 . 0.945 no
C72 . C73 . 1.392(4) yes
C72 . C75 . 1.482(4) yes
C73 . H731 . 0.933 no
C76 . C77 . 1.401(4) yes
C76 . C81 . 1.402(4) yes
C76 . B1 . 1.631(4) yes
C77 . C78 . 1.395(4) yes
C77 . H771 . 0.945 no
C78 . C79 . 1.387(4) yes
C78 . C82 . 1.492(4) yes
C79 . C80 . 1.377(4) yes
C79 . H791 . 0.949 no
C80 . C81 . 1.380(4) yes
C80 . C83 . 1.497(3) yes
C81 . H811 . 0.967 no
C83 . F181 . 1.311(5) yes
C83 . F160 . 1.318(5) yes
C83 . F170 . 1.288(4) yes
C83 . F180 . 1.312(4) yes
C83 . F161 . 1.320(4) yes
C83 . F171 . 1.322(5) yes
C84 . C85 . 1.403(4) yes
C84 . C89 . 1.399(4) yes
C84 . B1 . 1.642(4) yes
C85 . C86 . 1.394(4) yes
C85 . H851 . 0.954 no
C86 . C87 . 1.381(4) yes
C86 . C91 . 1.490(4) yes
C87 . C88 . 1.373(4) yes
C87 . H871 . 0.932 no
C88 . C89 . 1.399(4) yes
C88 . C90 . 1.488(3) yes
C89 . H891 . 0.962 no
C90 . F221 . 1.313(4) yes
C90 . F240 . 1.316(4) yes
C90 . F231 . 1.315(4) yes
C90 . F220 . 1.324(5) yes
C90 . F241 . 1.321(5) yes
C90 . F230 . 1.297(4) yes
Rh1 . O1 . 2.2395(19) 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
C1 . P2 . C7 . 106.26(13) yes
C1 . P2 . C13 . 101.29(13) yes
C7 . P2 . C13 . 100.38(12) yes
C1 . P2 . Rh1 . 124.01(9) yes
C7 . P2 . Rh1 . 118.62(9) yes
C13 . P2 . Rh1 . 101.66(9) yes
C26 . P1 . C28 . 101.54(13) yes
C26 . P1 . C34 . 101.78(14) yes
C28 . P1 . C34 . 106.38(13) yes
C26 . P1 . Rh1 . 101.95(9) yes
C28 . P1 . Rh1 . 123.58(10) yes
C34 . P1 . Rh1 . 117.73(10) yes
C40 . P3 . C46 . 102.46(13) yes
C40 . P3 . C52 . 103.54(13) yes
C46 . P3 . C52 . 108.33(13) yes
C40 . P3 . Rh1 . 108.20(10) yes
C46 . P3 . Rh1 . 116.91(9) yes
C52 . P3 . Rh1 . 115.71(9) yes
P2 . C1 . C2 . 118.4(2) yes
P2 . C1 . C6 . 122.5(2) yes
C2 . C1 . C6 . 118.8(3) yes
C1 . C2 . C3 . 120.5(3) yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . C4 . 120.4(3) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 119.5(3) yes
C3 . C4 . H41 . 121.2 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 120.5(3) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.5 no
C1 . C6 . C5 . 120.4(3) yes
C1 . C6 . H61 . 120.2 no
C5 . C6 . H61 . 119.4 no
P2 . C7 . C8 . 124.1(2) yes
P2 . C7 . C12 . 117.4(2) yes
C8 . C7 . C12 . 118.4(3) yes
C7 . C8 . C9 . 120.6(3) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 120.1(3) yes
C8 . C9 . H91 . 119.0 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 119.9(3) yes
C9 . C10 . H101 . 120.3 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 119.9(3) yes
C10 . C11 . H111 . 120.7 no
C12 . C11 . H111 . 119.4 no
C7 . C12 . C11 . 121.1(3) yes
C7 . C12 . H121 . 119.4 no
C11 . C12 . H121 . 119.6 no
P2 . C13 . C14 . 120.4(2) yes
P2 . C13 . C18 . 120.6(2) yes
C14 . C13 . C18 . 119.0(3) yes
C13 . C14 . C15 . 120.1(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 119.8(3) yes
C14 . C15 . H151 . 119.5 no
C16 . C15 . H151 . 120.7 no
C15 . C16 . C17 . 122.1(3) yes
C15 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 116.5(3) yes
C16 . C17 . C19 . 120.9(3) yes
C18 . C17 . C19 . 122.5(3) yes
C17 . C18 . C13 . 122.5(3) yes
C17 . C18 . O1 . 121.1(3) yes
C13 . C18 . O1 . 116.3(2) yes
C17 . C19 . C20 . 110.1(3) yes
C17 . C19 . C21 . 109.5(3) yes
C20 . C19 . C21 . 110.2(3) yes
C17 . C19 . C22 . 109.8(2) yes
C20 . C19 . C22 . 109.8(3) yes
C21 . C19 . C22 . 107.3(3) yes
C19 . C20 . H201 . 108.6 no
C19 . C20 . H202 . 108.3 no
H201 . C20 . H202 . 111.5 no
C19 . C20 . H203 . 107.1 no
H201 . C20 . H203 . 111.9 no
H202 . C20 . H203 . 109.2 no
C19 . C21 . H211 . 111.0 no
C19 . C21 . H212 . 107.5 no
H211 . C21 . H212 . 109.7 no
C19 . C21 . H213 . 109.9 no
H211 . C21 . H213 . 108.6 no
H212 . C21 . H213 . 110.1 no
C19 . C22 . C23 . 120.6(3) yes
C19 . C22 . C27 . 122.1(3) yes
C23 . C22 . C27 . 117.2(3) yes
C22 . C23 . C24 . 121.8(3) yes
C22 . C23 . H231 . 118.4 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.7(3) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.5(3) yes
C24 . C25 . H251 . 120.9 no
C26 . C25 . H251 . 118.6 no
P1 . C26 . C25 . 120.8(2) yes
P1 . C26 . C27 . 120.9(2) yes
C25 . C26 . C27 . 118.3(3) yes
C22 . C27 . C26 . 122.4(3) yes
C22 . C27 . O1 . 122.2(3) yes
C26 . C27 . O1 . 115.4(2) yes
P1 . C28 . C29 . 118.4(2) yes
P1 . C28 . C33 . 122.5(2) yes
C29 . C28 . C33 . 118.5(3) yes
C28 . C29 . C30 . 120.4(3) yes
C28 . C29 . H291 . 119.4 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C31 . 120.7(3) yes
C29 . C30 . H301 . 120.6 no
C31 . C30 . H301 . 118.7 no
C30 . C31 . C32 . 119.4(3) yes
C30 . C31 . H311 . 118.9 no
C32 . C31 . H311 . 121.8 no
C31 . C32 . C33 . 120.6(3) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 119.2 no
C28 . C33 . C32 . 120.5(3) yes
C28 . C33 . H331 . 120.3 no
C32 . C33 . H331 . 119.3 no
P1 . C34 . C35 . 124.0(2) yes
P1 . C34 . C39 . 116.4(2) yes
C35 . C34 . C39 . 119.5(3) yes
C34 . C35 . C36 . 120.0(3) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 120.8 no
C35 . C36 . C37 . 120.2(3) yes
C35 . C36 . H361 . 121.2 no
C37 . C36 . H361 . 118.6 no
C36 . C37 . C38 . 119.8(3) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 119.7(4) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 120.6 no
C38 . C39 . C34 . 120.7(3) yes
C38 . C39 . H391 . 119.5 no
C34 . C39 . H391 . 119.8 no
P3 . C40 . C41 . 111.0(2) yes
P3 . C40 . C45 . 113.51(19) yes
C41 . C40 . C45 . 109.4(3) yes
P3 . C40 . H401 . 107.5 no
C41 . C40 . H401 . 108.4 no
C45 . C40 . H401 . 106.7 no
C40 . C41 . C42 . 110.4(3) yes
C40 . C41 . H411 . 108.1 no
C42 . C41 . H411 . 107.9 no
C40 . C41 . H412 . 109.6 no
C42 . C41 . H412 . 110.9 no
H411 . C41 . H412 . 109.9 no
C41 . C42 . C43 . 111.0(3) yes
C41 . C42 . H421 . 108.0 no
C43 . C42 . H421 . 107.5 no
C41 . C42 . H422 . 111.1 no
C43 . C42 . H422 . 109.6 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 110.7(3) yes
C42 . C43 . H431 . 109.5 no
C44 . C43 . H431 . 107.7 no
C42 . C43 . H432 . 108.3 no
C44 . C43 . H432 . 110.6 no
H431 . C43 . H432 . 110.0 no
C43 . C44 . C45 . 112.2(3) yes
C43 . C44 . H441 . 108.3 no
C45 . C44 . H441 . 107.3 no
C43 . C44 . H442 . 107.3 no
C45 . C44 . H442 . 109.0 no
H441 . C44 . H442 . 112.8 no
C44 . C45 . C40 . 110.8(2) yes
C44 . C45 . H451 . 108.5 no
C40 . C45 . H451 . 108.3 no
C44 . C45 . H452 . 108.4 no
C40 . C45 . H452 . 108.8 no
H451 . C45 . H452 . 112.1 no
P3 . C46 . C47 . 116.13(19) yes
P3 . C46 . C51 . 115.2(2) yes
C47 . C46 . C51 . 109.4(3) yes
P3 . C46 . H461 . 102.7 no
C47 . C46 . H461 . 106.1 no
C51 . C46 . H461 . 106.2 no
C46 . C47 . C48 . 109.0(3) yes
C46 . C47 . H471 . 110.0 no
C48 . C47 . H471 . 110.8 no
C46 . C47 . H472 . 109.3 no
C48 . C47 . H472 . 109.3 no
H471 . C47 . H472 . 108.3 no
C47 . C48 . C49 . 111.9(3) yes
C47 . C48 . H481 . 107.5 no
C49 . C48 . H481 . 108.7 no
C47 . C48 . H482 . 108.9 no
C49 . C48 . H482 . 109.9 no
H481 . C48 . H482 . 110.0 no
C48 . C49 . C50 . 111.3(3) yes
C48 . C49 . H491 . 109.5 no
C50 . C49 . H491 . 108.4 no
C48 . C49 . H492 . 111.5 no
C50 . C49 . H492 . 109.3 no
H491 . C49 . H492 . 106.7 no
C49 . C50 . C51 . 111.0(3) yes
C49 . C50 . H501 . 108.8 no
C51 . C50 . H501 . 109.2 no
C49 . C50 . H502 . 108.5 no
C51 . C50 . H502 . 110.1 no
H501 . C50 . H502 . 109.2 no
C46 . C51 . C50 . 110.3(3) yes
C46 . C51 . H511 . 110.0 no
C50 . C51 . H511 . 109.7 no
C46 . C51 . H512 . 109.3 no
C50 . C51 . H512 . 109.3 no
H511 . C51 . H512 . 108.2 no
P3 . C52 . C53 . 118.0(2) yes
P3 . C52 . C57 . 113.04(19) yes
C53 . C52 . C57 . 109.6(3) yes
P3 . C52 . H521 . 104.0 no
C53 . C52 . H521 . 105.6 no
C57 . C52 . H521 . 105.3 no
C52 . C53 . C54 . 109.9(3) yes
C52 . C53 . H531 . 110.3 no
C54 . C53 . H531 . 109.5 no
C52 . C53 . H532 . 109.4 no
C54 . C53 . H532 . 107.8 no
H531 . C53 . H532 . 109.9 no
C53 . C54 . C55 . 112.3(3) yes
C53 . C54 . H541 . 109.6 no
C55 . C54 . H541 . 110.0 no
C53 . C54 . H542 . 107.6 no
C55 . C54 . H542 . 108.7 no
H541 . C54 . H542 . 108.6 no
C54 . C55 . C56 . 111.1(3) yes
C54 . C55 . H551 . 109.5 no
C56 . C55 . H551 . 109.4 no
C54 . C55 . H552 . 109.9 no
C56 . C55 . H552 . 106.8 no
H551 . C55 . H552 . 110.1 no
C55 . C56 . C57 . 109.9(3) yes
C55 . C56 . H561 . 109.0 no
C57 . C56 . H561 . 108.3 no
C55 . C56 . H562 . 110.9 no
C57 . C56 . H562 . 108.8 no
H561 . C56 . H562 . 109.9 no
C56 . C57 . C52 . 111.6(3) yes
C56 . C57 . H571 . 110.5 no
C52 . C57 . H571 . 108.8 no
C56 . C57 . H572 . 108.6 no
C52 . C57 . H572 . 110.0 no
H571 . C57 . H572 . 107.3 no
C61 . C60 . C65 . 116.2(3) yes
C61 . C60 . B1 . 122.9(3) yes
C65 . C60 . B1 . 120.7(3) yes
C60 . C61 . C62 . 121.6(3) yes
C60 . C61 . H611 . 119.9 no
C62 . C61 . H611 . 118.5 no
C61 . C62 . C63 . 121.1(3) yes
C61 . C62 . C66 . 119.5(3) yes
C63 . C62 . C66 . 119.2(3) yes
C62 . C63 . C64 . 118.2(3) yes
C62 . C63 . H631 . 120.8 no
C64 . C63 . H631 . 121.0 no
C63 . C64 . C65 . 120.5(3) yes
C63 . C64 . C67 . 118.7(3) yes
C65 . C64 . C67 . 120.8(3) yes
C60 . C65 . C64 . 122.3(3) yes
C60 . C65 . H651 . 117.9 no
C64 . C65 . H651 . 119.8 no
C62 . C66 . F1 . 113.6(3) yes
C62 . C66 . F2 . 112.8(3) yes
F1 . C66 . F2 . 104.7(3) yes
C62 . C66 . F3 . 113.0(3) yes
F1 . C66 . F3 . 105.6(3) yes
F2 . C66 . F3 . 106.5(3) yes
C64 . C67 . F4 . 111.8(3) yes
C64 . C67 . F5 . 112.1(3) yes
F4 . C67 . F5 . 105.3(3) yes
C64 . C67 . F6 . 113.3(3) yes
F4 . C67 . F6 . 107.5(3) yes
F5 . C67 . F6 . 106.4(3) yes
C69 . C68 . C73 . 115.4(3) yes
C69 . C68 . B1 . 123.9(3) yes
C73 . C68 . B1 . 120.4(3) yes
C68 . C69 . C70 . 122.6(3) yes
C68 . C69 . H691 . 120.2 no
C70 . C69 . H691 . 117.2 no
C69 . C70 . C71 . 120.3(3) yes
C69 . C70 . C74 . 120.6(3) yes
C71 . C70 . C74 . 119.1(3) yes
C70 . C71 . C72 . 118.6(3) yes
C70 . C71 . H711 . 121.5 no
C72 . C71 . H711 . 119.9 no
C71 . C72 . C73 . 120.3(3) yes
C71 . C72 . C75 . 119.1(3) yes
C73 . C72 . C75 . 120.5(3) yes
C68 . C73 . C72 . 122.7(3) yes
C68 . C73 . H731 . 119.4 no
C72 . C73 . H731 . 117.8 no
C70 . C74 . F9 . 113.8(3) yes
C70 . C74 . F8 . 112.7(3) yes
F9 . C74 . F8 . 102.7(3) yes
C70 . C74 . F7 . 114.3(3) yes
F9 . C74 . F7 . 105.3(3) yes
F8 . C74 . F7 . 107.0(4) yes
C72 . C75 . F11 . 113.0(3) yes
C72 . C75 . F10 . 112.8(3) yes
F11 . C75 . F10 . 104.5(3) yes
C72 . C75 . F12 . 113.0(3) yes
F11 . C75 . F12 . 105.6(3) yes
F10 . C75 . F12 . 107.4(3) yes
C77 . C76 . C81 . 115.0(3) yes
C77 . C76 . B1 . 124.6(3) yes
C81 . C76 . B1 . 120.3(3) yes
C76 . C77 . C78 . 122.4(3) yes
C76 . C77 . H771 . 119.2 no
C78 . C77 . H771 . 118.4 no
C77 . C78 . C79 . 120.5(3) yes
C77 . C78 . C82 . 119.0(3) yes
C79 . C78 . C82 . 120.5(3) yes
C78 . C79 . C80 . 118.2(3) yes
C78 . C79 . H791 . 121.6 no
C80 . C79 . H791 . 120.2 no
C79 . C80 . C81 . 121.0(3) yes
C79 . C80 . C83 . 118.4(2) yes
C81 . C80 . C83 . 120.5(2) yes
C76 . C81 . C80 . 122.9(3) yes
C76 . C81 . H811 . 117.4 no
C80 . C81 . H811 . 119.7 no
C78 . C82 . F13 . 111.7(3) yes
C78 . C82 . F15 . 113.7(3) yes
F13 . C82 . F15 . 105.3(3) yes
C78 . C82 . F14 . 113.1(3) yes
F13 . C82 . F14 . 104.7(3) yes
F15 . C82 . F14 . 107.7(3) yes
C80 . C83 . F181 . 113.31(5) yes
C80 . C83 . F160 . 113.27(5) yes
F181 . C83 . F160 . 105.34(6) yes
C80 . C83 . F170 . 113.39(5) yes
F181 . C83 . F170 . 105.37(5) yes
F160 . C83 . F170 . 105.37(6) yes
C80 . C83 . F180 . 113.42(5) yes
C80 . C83 . F161 . 113.31(5) yes
F180 . C83 . F161 . 105.37(5) yes
C80 . C83 . F171 . 113.28(5) yes
F180 . C83 . F171 . 105.35(5) yes
F161 . C83 . F171 . 105.31(6) yes
C85 . C84 . C89 . 115.6(3) yes
C85 . C84 . B1 . 121.4(3) yes
C89 . C84 . B1 . 122.9(3) yes
C84 . C85 . C86 . 122.0(3) yes
C84 . C85 . H851 . 119.1 no
C86 . C85 . H851 . 118.9 no
C85 . C86 . C87 . 120.8(3) yes
C85 . C86 . C91 . 118.6(3) yes
C87 . C86 . C91 . 120.6(3) yes
C86 . C87 . C88 . 118.7(3) yes
C86 . C87 . H871 . 120.4 no
C88 . C87 . H871 . 120.9 no
C87 . C88 . C89 . 120.6(3) yes
C87 . C88 . C90 . 120.1(2) yes
C89 . C88 . C90 . 119.3(2) yes
C84 . C89 . C88 . 122.3(3) yes
C84 . C89 . H891 . 118.9 no
C88 . C89 . H891 . 118.8 no
C88 . C90 . F221 . 113.33(5) yes
C88 . C90 . F240 . 113.55(5) yes
F221 . C90 . F240 . 105.27(5) yes
C88 . C90 . F231 . 113.38(5) yes
F221 . C90 . F231 . 105.23(5) yes
F240 . C90 . F231 . 105.25(5) yes
C88 . C90 . F220 . 113.40(5) yes
C88 . C90 . F241 . 113.36(5) yes
F220 . C90 . F241 . 105.23(6) yes
C88 . C90 . F230 . 113.49(5) yes
F220 . C90 . F230 . 105.26(5) yes
F241 . C90 . F230 . 105.27(6) yes
C86 . C91 . F21 . 114.0(3) yes
C86 . C91 . F19 . 113.0(3) yes
F21 . C91 . F19 . 104.3(3) yes
C86 . C91 . F20 . 113.0(3) yes
F21 . C91 . F20 . 106.5(3) yes
F19 . C91 . F20 . 105.3(3) yes
P2 . Rh1 . P1 . 159.70(3) yes
P2 . Rh1 . P3 . 100.78(3) yes
P1 . Rh1 . P3 . 98.15(3) yes
P2 . Rh1 . O1 . 81.48(5) yes
P1 . Rh1 . O1 . 81.05(5) yes
P3 . Rh1 . O1 . 170.44(6) yes
Rh1 . O1 . C18 . 119.85(16) yes
Rh1 . O1 . C27 . 120.70(16) yes
C18 . O1 . C27 . 118.7(2) yes
C60 . B1 . C84 . 111.6(2) yes
C60 . B1 . C68 . 112.0(2) yes
C84 . B1 . C68 . 104.6(2) yes
C60 . B1 . C76 . 104.2(2) yes
C84 . B1 . C76 . 111.5(2) yes
C68 . B1 . C76 . 113.2(2) 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
C51 . H511 . C12 . 159.05(10) 0.969 2.528 3.450(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/03/14 at 10:45:27
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/03/14 at 10:45:27
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(88) C(90) F(221) F(240) F(231) AND 
CONT C(88) C(90) F(240) F(231) F(221) AND 
CONT C(88) C(90) F(231) F(221) F(240) AND 
CONT C(88) C(90) F(220) F(241) F(230) AND 
CONT C(88) C(90) F(241) F(230) F(220) AND 
CONT C(88) C(90) F(230) F(220) F(241) 
DELU 0.015 C(88) C(90) F(221) F(240) F(231) AND 
CONT C(88) C(90) F(240) F(231) F(221) AND 
CONT C(88) C(90) F(231) F(221) F(240) AND 
CONT C(88) C(90) F(220) F(241) F(230) AND 
CONT C(88) C(90) F(241) F(230) F(220) AND 
CONT C(88) C(90) F(230) F(220) F(241) 
SIMU 0.015 C(88) C(90) F(221) F(240) F(231) AND 
CONT C(88) C(90) F(240) F(231) F(221) AND 
CONT C(88) C(90) F(231) F(221) F(240) AND 
CONT C(88) C(90) F(220) F(241) F(230) AND 
CONT C(88) C(90) F(241) F(230) F(220) AND 
CONT C(88) C(90) F(230) F(220) F(241) 
SAME C(80) C(83) F(170) F(181) F(160) AND 
CONT C(80) C(83) F(181) F(160) F(170) AND 
CONT C(80) C(83) F(160) F(170) F(181) AND 
CONT C(80) C(83) F(171) F(180) F(161) AND 
CONT C(80) C(83) F(180) F(161) F(171) AND 
CONT C(80) C(83) F(161) F(171) F(180) 
DELU 0.015 C(80) C(83) F(170) F(181) F(160) AND 
CONT C(80) C(83) F(181) F(160) F(170) AND 
CONT C(80) C(83) F(160) F(170) F(181) AND 
CONT C(80) C(83) F(171) F(180) F(161) AND 
CONT C(80) C(83) F(180) F(161) F(171) AND 
CONT C(80) C(83) F(161) F(171) F(180) 
SIMU 0.015 C(80) C(83) F(170) F(181) F(160) AND 
CONT C(80) C(83) F(181) F(160) F(170) AND 
CONT C(80) C(83) F(160) F(170) F(181) AND 
CONT C(80) C(83) F(171) F(180) F(161) AND 
CONT C(80) C(83) F(180) F(161) F(171) AND 
CONT C(80) C(83) F(161) F(171) F(180) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 214 15 ' '
2 0.000 0.500 0.500 191 13 ' '
3 0.316 0.270 0.358 9 0 ' '
4 0.500 1.000 0.000 28 1 ' '
5 0.684 0.730 0.642 9 0 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1001383'
