# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

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

data_1EthyleneOct
_database_code_depnum_ccdc_archive 'CCDC 1539832'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
#========================================================
_audit_creation_date             2015-10-23
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'C:\Users\ASWGroup\Contacts\Deskt At 11:47 on'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   19.2187(18)
_cell_length_b                   17.1982(18)
_cell_length_c                   19.999(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.738(12)
_cell_angle_gamma                90
_cell_volume                     6609.7(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

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


_cell_formula_units_Z            4

# Given Formula = C64 H72 B1 F24 P2 Rh1 
# Dc =      1.48 Fooo =   2944.00 Mu =     35.01 M =    736.45
# Found Formula = C62 H68 B1 F24 P2 Rh1 
# Dc =      1.45 FOOO =   2944.00 Mu =     34.90 M =    722.42

_chemical_formula_sum            'C62 H68 B1 F24 P2 Rh1'
_chemical_formula_moiety         'C32 H12 B F24, C30 H56 P2 Rh'
_chemical_compound_source        SYN
_chemical_formula_weight         1444.84


_cell_measurement_reflns_used    1672
_cell_measurement_theta_min      3
_cell_measurement_theta_max      71
_cell_measurement_temperature    150

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Orange
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_max          0.1

_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    3.490

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            9108
_reflns_number_total             5540
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5540 
# Theoretical number of reflections is about 13577 


_diffrn_reflns_theta_min         4.081
_diffrn_reflns_theta_max         74.796
_diffrn_measured_fraction_theta_max 0.815

_diffrn_reflns_theta_full        25.431
_diffrn_measured_fraction_theta_full 0.912


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -23
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   4.76
_oxford_diffrn_Wilson_scale      0.82

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

_refine_diff_density_min         -1.04
_refine_diff_density_max         1.69


# 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         5511
_refine_ls_number_restraints     102
_refine_ls_number_parameters     481
_oxford_refine_ls_R_factor_ref   0.1449
_refine_ls_wR_factor_ref         0.3327
_refine_ls_goodness_of_fit_ref   0.9981
_refine_ls_shift/su_max          4.7402730
_refine_ls_shift/su_mean         0.1361375


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5514
_refine_ls_R_factor_all          0.1450
_refine_ls_wR_factor_all         0.3333

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3470
_refine_ls_R_factor_gt           0.1072
_refine_ls_wR_factor_gt          0.2509

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.358E+04 0.591E+04 0.352E+04 0.136E+04 268. 
;

# 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
F1 F 0.3946(10) 0.0360(11) 0.5731(9) 0.2786 1.0000 Uani . . . . . .
F2 F 0.3726(6) 0.1435(9) 0.5413(8) 0.2146 1.0000 Uani . . . . . .
F3 F 0.4394(5) 0.0775(8) 0.4942(5) 0.1628 1.0000 Uani . . . . . .
F4 F 0.6873(5) 0.0478(7) 0.6697(6) 0.1671 1.0000 Uani . . . . . .
F5 F 0.7167(4) 0.1454(6) 0.6220(8) 0.1638 1.0000 Uani . . . . . .
F6 F 0.6784(5) 0.0542(9) 0.5684(6) 0.2052 1.0000 Uani . . . . . .
F7 F 0.6785(9) 0.4562(13) 0.6261(6) 0.2393 1.0000 Uani . . . . . .
F8 F 0.7447(10) 0.3763(13) 0.6562(11) 0.2576 1.0000 Uani . . . . . .
F9 F 0.7536(6) 0.4880(8) 0.6971(5) 0.1880 1.0000 Uani . . . . . .
F10 F 0.6613(6) 0.5176(7) 0.9163(7) 0.1920 1.0000 Uani . . . . . .
F11 F 0.6579(10) 0.4018(11) 0.9550(6) 0.2624 1.0000 Uani . . . . . .
F12 F 0.5682(7) 0.4656(6) 0.9407(6) 0.1594 1.0000 Uani . . . . . .
Rh1 Rh 1.0000 0.32961(7) 0.7500 0.0731 1.0000 Uani DS T . . . .
B1 B 0.5000 0.2691(8) 0.7500 0.0517 1.0000 Uani S T . . . .
P1 P 1.01746(12) 0.22904(16) 0.67481(13) 0.0656 1.0000 Uani . . . . . .
C23 C 0.5841(4) 0.1790(5) 0.6782(4) 0.0538 1.0000 Uani . . . . . .
C5 C 0.9668(5) 0.2342(7) 0.5957(5) 0.0706 1.0000 Uani . . . . . .
C6 C 0.8897(5) 0.2494(6) 0.6099(6) 0.0729 1.0000 Uani . . . . . .
C7 C 0.8498(6) 0.2644(8) 0.5453(6) 0.0853 1.0000 Uani . . . . . .
C8 C 0.8584(6) 0.1966(9) 0.4962(6) 0.0893 1.0000 Uani . . . . . .
C9 C 0.9352(6) 0.1790(9) 0.4825(6) 0.0910 1.0000 Uani . . . . . .
C10 C 0.9750(6) 0.1679(9) 0.5486(7) 0.0971 1.0000 Uani . . . . . .
C17 C 0.9913(5) 0.1355(7) 0.7132(6) 0.0761 1.0000 Uani . . . . . .
C18 C 0.5178(4) 0.2113(5) 0.6882(4) 0.0479 1.0000 Uani . . . . . .
C19 C 0.4643(4) 0.1812(5) 0.6460(5) 0.0524 1.0000 Uani . . . . . .
C20 C 0.4775(5) 0.1263(5) 0.5970(5) 0.0587 1.0000 Uani . . . . . .
C21 C 0.5439(5) 0.0963(5) 0.5887(5) 0.0616 1.0000 Uani . . . . . .
C22 C 0.5967(5) 0.1238(5) 0.6300(4) 0.0580 1.0000 Uani . . . . . .
C29 C 0.6661(5) 0.4452(6) 0.7941(7) 0.0831 1.0000 Uani . . . . . .
C24 C 0.4189(7) 0.0979(8) 0.5518(6) 0.0860 1.0000 Uani . . . . . .
C25 C 0.6698(5) 0.0927(7) 0.6235(6) 0.0756 1.0000 Uani . . . . . .
C26 C 0.5648(4) 0.3285(5) 0.7671(5) 0.0573 1.0000 Uani . . . . . .
C27 C 0.6094(6) 0.3564(6) 0.7188(6) 0.0755 1.0000 Uani . . . . . .
C28 C 0.6606(6) 0.4124(7) 0.7324(6) 0.0824 1.0000 Uani . . . . . .
C32 C 0.7109(10) 0.4352(11) 0.6803(8) 0.1166 1.0000 Uani . . . . . .
C30 C 0.6225(5) 0.4189(6) 0.8441(6) 0.0698 1.0000 Uani . . . . . .
C31 C 0.5717(5) 0.3622(6) 0.8301(5) 0.0655 1.0000 Uani . . . . . .
C33 C 0.6305(9) 0.4481(12) 0.9153(11) 0.1338 1.0000 Uani . . . . . .
C141 C 1.2550(9) 0.2667(17) 0.6375(11) 0.1656 0.808(14) Uani D U P 2 3 .
C1 C 0.9630(16) 0.4262(18) 0.6791(19) 0.1362 0.5000 Uani D U . 1 1 .
C2 C 1.0329(18) 0.4172(19) 0.6699(16) 0.1238 0.5000 Uani D U . 1 1 .
C121 C 1.1612(6) 0.2316(15) 0.7091(8) 0.1306 0.808(14) Uani D U P 2 3 .
C131 C 1.2379(7) 0.2015(15) 0.6897(10) 0.1530 0.808(14) Uani D U P 2 3 .
C111 C 1.1109(10) 0.2049(17) 0.6491(10) 0.1338 0.808(14) Uani D U P 2 3 .
C3 C 1.0047(18) 0.415(2) 0.6626(14) 0.1097 0.5000 Uani D U . 1 2 .
C4 C 1.0669(15) 0.4193(16) 0.6964(16) 0.1098 0.5000 Uani D U . 1 2 .
C120 C 1.1304(11) 0.1397(15) 0.6328(12) 0.0257 0.192(14) Uani D U P 2 2 .
C140 C 1.205(3) 0.164(3) 0.5226(16) 0.0881 0.192(14) Uani D U P 2 2 .
C110 C 1.104(2) 0.2246(15) 0.6523(12) 0.0213 0.192(14) Uani D U P 2 2 .
C130 C 1.2057(13) 0.151(3) 0.6017(16) 0.0511 0.192(14) Uani D U P 2 2 .
C160 C 1.144(3) 0.247(3) 0.585(2) 0.0642 0.192(14) Uani D U P 2 2 .
C161 C 1.1304(11) 0.271(2) 0.5973(15) 0.1674 0.808(14) Uani D U P 2 3 .
C150 C 1.225(2) 0.232(3) 0.573(3) 0.0846 0.192(14) Uani D U P 2 2 .
C151 C 1.2084(9) 0.262(2) 0.5714(11) 0.1793 0.808(14) Uani D U P 2 3 .
H231 H 0.6201 0.1968 0.7057 0.0632 1.0000 Uiso . . . . . .
H51 H 0.9834 0.2809 0.5705 0.0892 1.0000 Uiso . . . . . .
H61 H 0.8853 0.2935 0.6400 0.0853 1.0000 Uiso . . . . . .
H62 H 0.8710 0.2031 0.6306 0.0852 1.0000 Uiso . . . . . .
H71 H 0.8682 0.3127 0.5252 0.1002 1.0000 Uiso . . . . . .
H72 H 0.8006 0.2723 0.5556 0.1000 1.0000 Uiso . . . . . .
H82 H 0.8366 0.1504 0.5145 0.1111 1.0000 Uiso . . . . . .
H81 H 0.8372 0.2103 0.4534 0.1112 1.0000 Uiso . . . . . .
H92 H 0.9565 0.2202 0.4572 0.1131 1.0000 Uiso . . . . . .
H91 H 0.9376 0.1303 0.4559 0.1134 1.0000 Uiso . . . . . .
H101 H 1.0241 0.1604 0.5380 0.1161 1.0000 Uiso . . . . . .
H102 H 0.9565 0.1212 0.5707 0.1160 1.0000 Uiso . . . . . .
H171 H 1.0162 0.0928 0.6907 0.0909 1.0000 Uiso . . . . . .
H172 H 0.9421 0.1269 0.7057 0.0910 1.0000 Uiso . . . . . .
H191 H 0.4178 0.1985 0.6515 0.0642 1.0000 Uiso . . . . . .
H211 H 0.5531 0.0587 0.5558 0.0773 1.0000 Uiso . . . . . .
H291 H 0.6988 0.4848 0.8039 0.0982 1.0000 Uiso . . . . . .
H271 H 0.6061 0.3356 0.6751 0.0862 1.0000 Uiso . . . . . .
H311 H 0.5424 0.3448 0.8651 0.0805 1.0000 Uiso . . . . . .
H1411 H 1.3082 0.2611 0.6212 0.2200 0.808(14) Uiso . . P 2 3 .
H1412 H 1.2530 0.3193 0.6529 0.2201 0.808(14) Uiso . . P 2 3 .
H1211 H 1.1435 0.2161 0.7518 0.1819 0.808(14) Uiso . . P 2 3 .
H1212 H 1.1572 0.2925 0.7103 0.1820 0.808(14) Uiso . . P 2 3 .
H1311 H 1.2703 0.2036 0.7268 0.2039 0.808(14) Uiso . . P 2 3 .
H1312 H 1.2370 0.1517 0.6695 0.2039 0.808(14) Uiso . . P 2 3 .
H1111 H 1.1225 0.1482 0.6293 0.1850 0.808(14) Uiso . . P 2 3 .
H1201 H 1.1343 0.0996 0.6728 0.0270 0.192(14) Uiso . . P 2 2 .
H1202 H 1.0990 0.1103 0.6013 0.0270 0.192(14) Uiso . . P 2 2 .
H1401 H 1.2483 0.1612 0.4929 0.0891 0.192(14) Uiso . . P 2 2 .
H1402 H 1.1665 0.1729 0.4941 0.0890 0.192(14) Uiso . . P 2 2 .
H1101 H 1.1337 0.2437 0.6917 0.0161 0.192(14) Uiso . . P 2 2 .
H1301 H 1.2315 0.1906 0.6271 0.0500 0.192(14) Uiso . . P 2 2 .
H1302 H 1.2353 0.1022 0.6053 0.0500 0.192(14) Uiso . . P 2 2 .
H1601 H 1.1174 0.3051 0.5735 0.0701 0.192(14) Uiso . . P 2 2 .
H1602 H 1.1115 0.2189 0.5463 0.0700 0.192(14) Uiso . . P 2 2 .
H1611 H 1.1319 0.3236 0.6248 0.2191 0.808(14) Uiso . . P 2 3 .
H1612 H 1.0962 0.2812 0.5619 0.2191 0.808(14) Uiso . . P 2 3 .
H13011 H 1.2407 0.2288 0.6198 0.0860 0.192(14) Uiso . . P 2 2 .
H1502 H 1.2416 0.2924 0.5624 0.0860 0.192(14) Uiso . . P 2 2 .
H1511 H 1.2213 0.3032 0.5317 0.2331 0.808(14) Uiso . . P 2 3 .
H1512 H 1.2140 0.2122 0.5429 0.2331 0.808(14) Uiso . . P 2 3 .
H11 H 0.9445 0.4398 0.7215 0.1450 0.5000 Uiso . . . 1 1 .
H12 H 0.9291 0.4178 0.6426 0.1450 0.5000 Uiso . . . 1 1 .
H21 H 1.0654 0.4232 0.7047 0.1368 0.5000 Uiso . . . 1 1 .
H22 H 1.0500 0.4012 0.6258 0.1368 0.5000 Uiso . . . 1 1 .
H41 H 1.0666 0.4387 0.7417 0.1192 0.5000 Uiso . . . 1 2 .
H42 H 1.1081 0.4075 0.6755 0.1192 0.5000 Uiso . . . 1 2 .
H31 H 0.9593 0.4273 0.6828 0.1223 0.5000 Uiso . . . 1 2 .
H32 H 1.0008 0.3961 0.6166 0.1223 0.5000 Uiso . . . 1 2 .

_refine_ls_extinction_method     none
_oxford_refine_ls_scale          1.373(18)
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
F1 . C24 . 1.240(17) yes
F2 . C24 . 1.204(16) yes
F3 . C24 . 1.272(15) yes
F4 . C25 . 1.248(13) yes
F5 . C25 . 1.279(15) yes
F6 . C25 . 1.298(14) yes
F7 . C32 . 1.294(19) yes
F8 . C32 . 1.30(3) yes
F9 . C32 . 1.265(16) yes
F10 . C33 . 1.333(19) yes
F11 . C33 . 1.24(3) yes
F12 . C33 . 1.340(19) yes
Rh1 . C2 6_756 2.293(9) yes
Rh1 . C1 6_756 2.291(10) yes
Rh1 . P1 6_756 2.319(3) yes
Rh1 . H21 6_756 2.241 no
Rh1 . H11 6_756 2.245 no
Rh1 . P1 . 2.319(3) yes
Rh1 . C1 . 2.291(10) yes
Rh1 . C2 . 2.293(9) yes
Rh1 . H11 . 2.245 no
Rh1 . H21 . 2.241 no
Rh1 . C4 6_756 2.285(10) yes
Rh1 . C3 6_756 2.285(10) yes
Rh1 . P1 6_756 2.319(3) yes
Rh1 . P1 . 2.319(3) yes
Rh1 . C3 . 2.285(10) yes
Rh1 . C4 . 2.285(10) yes
B1 . C26 6_656 1.643(12) yes
B1 . C18 6_656 1.627(12) yes
B1 . C18 . 1.627(12) yes
B1 . C26 . 1.643(12) yes
P1 . C5 . 1.849(9) yes
P1 . C17 . 1.855(12) yes
P1 . C110 . 1.74(4) yes
P1 . C5 . 1.849(9) yes
P1 . C17 . 1.855(12) yes
P1 . C111 . 1.92(2) yes
C23 . C18 . 1.406(11) yes
C23 . C22 . 1.376(12) yes
C23 . H231 . 0.931 no
C5 . C6 . 1.535(14) yes
C5 . C10 . 1.489(17) yes
C5 . H51 . 1.003 no
C6 . C7 . 1.516(14) yes
C6 . H61 . 0.973 no
C6 . H62 . 0.968 no
C7 . C8 . 1.535(19) yes
C7 . H71 . 0.990 no
C7 . H72 . 0.981 no
C8 . C9 . 1.534(17) yes
C8 . H82 . 0.972 no
C8 . H81 . 0.972 no
C9 . C10 . 1.531(16) yes
C9 . H92 . 0.966 no
C9 . H91 . 0.993 no
C10 . H101 . 0.978 no
C10 . H102 . 0.985 no
C17 . C17 6_756 1.50(2) yes
C17 . H171 . 0.989 no
C17 . H172 . 0.966 no
C18 . C19 . 1.419(11) yes
C19 . C20 . 1.386(12) yes
C19 . H191 . 0.951 no
C20 . C21 . 1.388(12) yes
C20 . C24 . 1.515(13) yes
C21 . C22 . 1.384(13) yes
C21 . H211 . 0.941 no
C22 . C25 . 1.509(12) yes
C29 . C28 . 1.361(18) yes
C29 . C30 . 1.389(17) yes
C29 . H291 . 0.945 no
C26 . C27 . 1.385(15) yes
C26 . C31 . 1.391(14) yes
C27 . C28 . 1.401(13) yes
C27 . H271 . 0.946 no
C28 . C32 . 1.48(2) yes
C30 . C31 . 1.406(13) yes
C30 . C33 . 1.52(2) yes
C31 . H311 . 0.952 no
C141 . C131 . 1.570(10) yes
C141 . C151 . 1.589(10) yes
C141 . H1411 . 1.082 no
C141 . H1412 . 0.956 no
C1 . C2 . 1.367(10) yes
C1 . H11 . 0.954 no
C1 . H12 . 0.982 no
C2 . H21 . 0.934 no
C2 . H22 . 0.984 no
C121 . C131 . 1.613(9) yes
C121 . C111 . 1.598(9) yes
C121 . H1211 . 0.962 no
C121 . H1212 . 1.051 no
C131 . H1311 . 0.963 no
C131 . H1312 . 0.946 no
C111 . C161 . 1.586(10) yes
C111 . H1111 . 1.076 no
C3 . C4 . 1.368(10) yes
C3 . H31 . 0.990 no
C3 . H32 . 0.977 no
C4 . H41 . 0.967 no
C4 . H42 . 0.923 no
C120 . C110 . 1.592(10) yes
C120 . C130 . 1.595(10) yes
C120 . H1201 . 1.059 no
C120 . H1202 . 1.004 no
C140 . C130 . 1.598(10) yes
C140 . C150 . 1.595(10) yes
C140 . H1401 . 1.026 no
C140 . H1402 . 0.944 no
C110 . C160 . 1.593(10) yes
C110 . H1101 . 1.017 no
C130 . H1301 . 0.976 no
C130 . H1302 . 1.021 no
C160 . C150 . 1.596(10) yes
C160 . H1601 . 1.149 no
C160 . H1602 . 1.102 no
C161 . C151 . 1.598(10) yes
C161 . H1611 . 1.061 no
C161 . H1612 . 0.977 no
C150 . H1301 . 1.297 no
C150 . H13011 . 0.975 no
C150 . H1502 . 1.104 no
C151 . H1511 . 1.094 no
C151 . H1512 . 1.039 no
H1301 . H13011 . 0.697 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
C2 6_756 Rh1 . C1 6_756 34.7(3) yes
C2 6_756 Rh1 . P1 6_756 89.6(11) yes
C1 6_756 Rh1 . P1 6_756 100.7(12) yes
C2 6_756 Rh1 . H21 6_756 23.7 no
C1 6_756 Rh1 . H21 6_756 53.1 no
P1 6_756 Rh1 . H21 6_756 100.8 no
C2 6_756 Rh1 . H11 6_756 53.4 no
C1 6_756 Rh1 . H11 6_756 24.2 no
P1 6_756 Rh1 . H11 6_756 122.5 no
H21 6_756 Rh1 . H11 6_756 63.8 no
C2 6_756 Rh1 . P1 . 170.4(9) yes
C1 6_756 Rh1 . P1 . 153.6(8) yes
P1 6_756 Rh1 . P1 . 83.55(14) yes
H21 6_756 Rh1 . P1 . 152.2 no
H11 6_756 Rh1 . P1 . 136.2 no
C2 6_756 Rh1 . C1 . 82.5(15) yes
C1 6_756 Rh1 . C1 . 87(2) yes
P1 6_756 Rh1 . C1 . 153.6(8) yes
H21 6_756 Rh1 . C1 . 63.8 no
H11 6_756 Rh1 . C1 . 71.8 no
C2 6_756 Rh1 . C2 . 98(2) yes
C1 6_756 Rh1 . C2 . 82.5(15) yes
P1 6_756 Rh1 . C2 . 170.4(9) yes
H21 6_756 Rh1 . C2 . 88.4 no
H11 6_756 Rh1 . C2 . 59.2 no
C2 6_756 Rh1 . H11 . 59.2 no
C1 6_756 Rh1 . H11 . 71.8 no
P1 6_756 Rh1 . H11 . 136.2 no
H21 6_756 Rh1 . H11 . 39.5 no
H11 6_756 Rh1 . H11 . 64.8 no
C2 6_756 Rh1 . H21 . 88.4 no
C1 6_756 Rh1 . H21 . 63.8 no
P1 6_756 Rh1 . H21 . 152.2 no
H21 6_756 Rh1 . H21 . 88.1 no
H11 6_756 Rh1 . H21 . 39.5 no
P1 . Rh1 . C1 . 100.7(12) yes
P1 . Rh1 . C2 . 89.6(11) yes
C1 . Rh1 . C2 . 34.7(3) yes
P1 . Rh1 . H11 . 122.5 no
C1 . Rh1 . H11 . 24.2 no
C2 . Rh1 . H11 . 53.4 no
P1 . Rh1 . H21 . 100.8 no
C1 . Rh1 . H21 . 53.1 no
C2 . Rh1 . H21 . 23.7 no
H11 . Rh1 . H21 . 63.8 no
C4 6_756 Rh1 . C3 6_756 34.8(3) yes
C4 6_756 Rh1 . P1 6_756 96.4(9) yes
C3 6_756 Rh1 . P1 6_756 88.6(11) yes
C4 6_756 Rh1 . P1 . 153.5(9) yes
C3 6_756 Rh1 . P1 . 169.2(10) yes
P1 6_756 Rh1 . P1 . 83.55(14) yes
C4 6_756 Rh1 . C3 . 87.4(12) yes
C3 6_756 Rh1 . C3 . 100(2) yes
P1 6_756 Rh1 . C3 . 169.2(10) yes
P1 . Rh1 . C3 . 88.6(11) yes
C4 6_756 Rh1 . C4 . 95.0(18) yes
C3 6_756 Rh1 . C4 . 87.4(12) yes
P1 6_756 Rh1 . C4 . 153.5(9) yes
P1 . Rh1 . C4 . 96.4(9) yes
C3 . Rh1 . C4 . 34.8(3) yes
C26 6_656 B1 . C18 6_656 111.8(4) yes
C26 6_656 B1 . C18 . 112.9(4) yes
C18 6_656 B1 . C18 . 104.6(10) yes
C26 6_656 B1 . C26 . 103.1(10) yes
C18 6_656 B1 . C26 . 112.9(4) yes
C18 . B1 . C26 . 111.8(4) yes
Rh1 . P1 . C5 . 116.1(4) yes
Rh1 . P1 . C17 . 109.6(4) yes
C5 . P1 . C17 . 104.7(5) yes
Rh1 . P1 . C110 . 110.4(9) yes
C5 . P1 . C110 . 106.2(9) yes
C17 . P1 . C110 . 109.6(10) yes
Rh1 . P1 . C5 . 116.1(4) yes
Rh1 . P1 . C17 . 109.6(4) yes
C5 . P1 . C17 . 104.7(5) yes
Rh1 . P1 . C111 . 118.6(6) yes
C5 . P1 . C111 . 105.4(6) yes
C17 . P1 . C111 . 100.5(10) yes
C18 . C23 . C22 . 122.7(8) yes
C18 . C23 . H231 . 117.0 no
C22 . C23 . H231 . 120.3 no
P1 . C5 . C6 . 110.4(7) yes
P1 . C5 . C10 . 116.5(8) yes
C6 . C5 . C10 . 111.0(8) yes
P1 . C5 . H51 . 107.5 no
C6 . C5 . H51 . 105.7 no
C10 . C5 . H51 . 104.9 no
C5 . C6 . C7 . 110.5(9) yes
C5 . C6 . H61 . 109.8 no
C7 . C6 . H61 . 110.3 no
C5 . C6 . H62 . 107.7 no
C7 . C6 . H62 . 108.5 no
H61 . C6 . H62 . 110.1 no
C6 . C7 . C8 . 111.1(10) yes
C6 . C7 . H71 . 108.1 no
C8 . C7 . H71 . 109.6 no
C6 . C7 . H72 . 108.9 no
C8 . C7 . H72 . 110.6 no
H71 . C7 . H72 . 108.6 no
C7 . C8 . C9 . 112.1(9) yes
C7 . C8 . H82 . 109.2 no
C9 . C8 . H82 . 109.0 no
C7 . C8 . H81 . 109.5 no
C9 . C8 . H81 . 106.5 no
H82 . C8 . H81 . 110.5 no
C8 . C9 . C10 . 110.0(10) yes
C8 . C9 . H92 . 111.3 no
C10 . C9 . H92 . 109.5 no
C8 . C9 . H91 . 108.3 no
C10 . C9 . H91 . 109.3 no
H92 . C9 . H91 . 108.4 no
C9 . C10 . C5 . 113.3(11) yes
C9 . C10 . H101 . 107.6 no
C5 . C10 . H101 . 110.4 no
C9 . C10 . H102 . 108.0 no
C5 . C10 . H102 . 107.3 no
H101 . C10 . H102 . 110.2 no
C17 6_756 C17 . P1 . 110.3(4) yes
C17 6_756 C17 . H171 . 110.0 no
P1 . C17 . H171 . 108.7 no
C17 6_756 C17 . H172 . 110.9 no
P1 . C17 . H172 . 109.8 no
H171 . C17 . H172 . 107.0 no
B1 . C18 . C23 . 123.4(6) yes
B1 . C18 . C19 . 121.1(6) yes
C23 . C18 . C19 . 114.9(8) yes
C18 . C19 . C20 . 122.1(8) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 118.4 no
C19 . C20 . C21 . 121.0(8) yes
C19 . C20 . C24 . 120.0(9) yes
C21 . C20 . C24 . 119.0(9) yes
C20 . C21 . C22 . 118.0(8) yes
C20 . C21 . H211 . 121.4 no
C22 . C21 . H211 . 120.6 no
C21 . C22 . C23 . 121.2(8) yes
C21 . C22 . C25 . 120.3(9) yes
C23 . C22 . C25 . 118.5(8) yes
C28 . C29 . C30 . 118.5(9) yes
C28 . C29 . H291 . 122.1 no
C30 . C29 . H291 . 119.4 no
C20 . C24 . F3 . 113.2(11) yes
C20 . C24 . F1 . 110.7(12) yes
F3 . C24 . F1 . 101.3(15) yes
C20 . C24 . F2 . 115.9(10) yes
F3 . C24 . F2 . 105.0(14) yes
F1 . C24 . F2 . 109.7(16) yes
C22 . C25 . F6 . 112.5(9) yes
C22 . C25 . F5 . 114.1(10) yes
F6 . C25 . F5 . 104.1(13) yes
C22 . C25 . F4 . 113.5(9) yes
F6 . C25 . F4 . 106.0(12) yes
F5 . C25 . F4 . 105.7(12) yes
B1 . C26 . C27 . 123.0(8) yes
B1 . C26 . C31 . 120.7(8) yes
C27 . C26 . C31 . 115.8(8) yes
C26 . C27 . C28 . 122.9(11) yes
C26 . C27 . H271 . 118.6 no
C28 . C27 . H271 . 118.5 no
C27 . C28 . C29 . 120.5(11) yes
C27 . C28 . C32 . 120.6(12) yes
C29 . C28 . C32 . 118.9(10) yes
C28 . C32 . F8 . 112.9(15) yes
C28 . C32 . F7 . 110.5(15) yes
F8 . C32 . F7 . 98.3(18) yes
C28 . C32 . F9 . 115.4(15) yes
F8 . C32 . F9 . 109.4(19) yes
F7 . C32 . F9 . 108.9(15) yes
C29 . C30 . C31 . 120.5(10) yes
C29 . C30 . C33 . 120.9(10) yes
C31 . C30 . C33 . 118.6(11) yes
C30 . C31 . C26 . 121.8(10) yes
C30 . C31 . H311 . 119.1 no
C26 . C31 . H311 . 119.1 no
C30 . C33 . F12 . 110.6(13) yes
C30 . C33 . F10 . 110.6(18) yes
F12 . C33 . F10 . 101.0(14) yes
C30 . C33 . F11 . 115.3(15) yes
F12 . C33 . F11 . 106(2) yes
F10 . C33 . F11 . 112.4(17) yes
C131 . C141 . C151 . 113.4(20) yes
C131 . C141 . H1411 . 110.1 no
C151 . C141 . H1411 . 105.7 no
C131 . C141 . H1412 . 116.9 no
C151 . C141 . H1412 . 106.8 no
H1411 . C141 . H1412 . 102.9 no
Rh1 . C1 . C2 . 72.7(6) yes
Rh1 . C1 . H11 . 75.2 no
C2 . C1 . H11 . 121.8 no
Rh1 . C1 . H12 . 123.4 no
C2 . C1 . H12 . 121.8 no
H11 . C1 . H12 . 116.4 no
Rh1 . C2 . C1 . 72.6(6) yes
Rh1 . C2 . H21 . 75.0 no
C1 . C2 . H21 . 122.4 no
Rh1 . C2 . H22 . 122.8 no
C1 . C2 . H22 . 119.5 no
H21 . C2 . H22 . 118.1 no
C131 . C121 . C111 . 105.8(13) yes
C131 . C121 . H1211 . 117.3 no
C111 . C121 . H1211 . 111.7 no
C131 . C121 . H1212 . 113.2 no
C111 . C121 . H1212 . 105.0 no
H1211 . C121 . H1212 . 103.3 no
C141 . C131 . C121 . 97.5(16) yes
C141 . C131 . H1311 . 110.2 no
C121 . C131 . H1311 . 112.7 no
C141 . C131 . H1312 . 111.4 no
C121 . C131 . H1312 . 112.5 no
H1311 . C131 . H1312 . 111.7 no
P1 . C111 . C121 . 107.2(13) yes
P1 . C111 . C161 . 104.5(15) yes
C121 . C111 . C161 . 98.0(19) yes
P1 . C111 . H1111 . 119.5 no
C121 . C111 . H1111 . 114.3 no
C161 . C111 . H1111 . 110.8 no
Rh1 . C3 . C4 . 72.6(6) yes
Rh1 . C3 . H31 . 77.4 no
C4 . C3 . H31 . 123.7 no
Rh1 . C3 . H32 . 120.4 no
C4 . C3 . H32 . 122.6 no
H31 . C3 . H32 . 113.6 no
Rh1 . C4 . C3 . 72.6(6) yes
Rh1 . C4 . H41 . 77.4 no
C3 . C4 . H41 . 117.9 no
Rh1 . C4 . H42 . 123.7 no
C3 . C4 . H42 . 120.9 no
H41 . C4 . H42 . 121.1 no
C110 . C120 . C130 . 106(3) yes
C110 . C120 . H1201 . 115.5 no
C130 . C120 . H1201 . 108.8 no
C110 . C120 . H1202 . 115.3 no
C130 . C120 . H1202 . 111.1 no
H1201 . C120 . H1202 . 100.4 no
C130 . C140 . C150 . 58(3) yes
C130 . C140 . H1401 . 124.9 no
C150 . C140 . H1401 . 102.8 no
C130 . C140 . H1402 . 127.9 no
C150 . C140 . H1402 . 116.3 no
H1401 . C140 . H1402 . 107.1 no
C120 . C110 . P1 . 114(2) yes
C120 . C110 . C160 . 82(3) yes
P1 . C110 . C160 . 132(3) yes
C120 . C110 . H1101 . 108.4 no
P1 . C110 . H1101 . 108.0 no
C160 . C110 . H1101 . 108.1 no
C120 . C130 . C140 . 114(3) yes
C120 . C130 . H1301 . 110.0 no
C140 . C130 . H1301 . 114.6 no
C120 . C130 . H1302 . 112.1 no
C140 . C130 . H1302 . 100.3 no
H1301 . C130 . H1302 . 104.9 no
C110 . C160 . C150 . 124(4) yes
C110 . C160 . H1601 . 99.7 no
C150 . C160 . H1601 . 122.2 no
C110 . C160 . H1602 . 102.9 no
C150 . C160 . H1602 . 111.6 no
H1601 . C160 . H1602 . 89.4 no
C111 . C161 . C151 . 112(2) yes
C111 . C161 . H1611 . 106.1 no
C151 . C161 . H1611 . 103.2 no
C111 . C161 . H1612 . 116.1 no
C151 . C161 . H1612 . 114.1 no
H1611 . C161 . H1612 . 103.5 no
C140 . C150 . C160 . 89(4) yes
C140 . C150 . H1301 . 98.0 no
C160 . C150 . H1301 . 92.8 no
C140 . C150 . H13011 . 128.9 no
C160 . C150 . H13011 . 99.4 no
H1301 . C150 . H13011 . 31.9 no
C140 . C150 . H1502 . 128.9 no
C160 . C150 . H1502 . 100.0 no
H1301 . C150 . H1502 . 131.0 no
H13011 . C150 . H1502 . 99.1 no
C141 . C151 . C161 . 104.3(17) yes
C141 . C151 . H1511 . 116.2 no
C161 . C151 . H1511 . 113.4 no
C141 . C151 . H1512 . 115.9 no
C161 . C151 . H1512 . 111.1 no
H1511 . C151 . H1512 . 96.2 no
C130 . H1301 . C150 . 84.7 no
C130 . H1301 . H13011 . 132.3 no
C150 . H1301 . H13011 . 47.7 no
H1301 . H13011 . C150 . 100.4 no
C1 . H11 . Rh1 . 80.6 no
C2 . H21 . Rh1 . 81.3 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
C140 . H1401 . C151 4_756 133(3) 1.026 2.027 2.82(3) yes
C130 . H1301 . C141 . 152(2) 0.976 1.399 2.31(3) yes
C130 . H1301 . C131 . 131(2) 0.976 1.270 2.05(3) yes
C161 . H1611 . C4 . 147.3(12) 1.061 2.524 3.46(3) yes
C141 . H13011 . C140 . 150(2) 0.789 2.335 3.04(3) yes
C141 . H13011 . C130 . 166(2) 0.789 1.534 2.31(3) yes
C150 . H13011 . C121 . 121(3) 0.975 2.366 2.99(3) yes
C150 . H13011 . C131 . 155(3) 0.975 1.477 2.40(3) yes
C150 . H1502 . C140 4_756 129(2) 1.104 2.130 2.95(3) yes
C151 . H1502 . C140 4_756 139.3(20) 0.844 2.130 2.82(3) yes
C151 . H1511 . C140 4_756 142.5(20) 1.094 1.877 2.82(3) yes
C151 . H1511 . C150 4_756 125(2) 1.094 2.434 3.19(3) yes
C140 . H1512 . C141 . 143(3) 0.935 2.245 3.04(3) yes
C150 . H1512 . C140 . 146(6) 0.730 0.935 1.60(3) yes
C140 . H1512 . C151 . 162(4) 0.935 1.039 1.95(3) yes
C1 . H11 . C2 6_756 138.5(8) 0.954 2.242 3.02(3) yes
C1 . H11 . C3 6_756 128.8(12) 0.954 2.541 3.22(3) yes
C1 . H11 . C4 6_756 149.8(10) 0.954 1.696 2.57(3) yes
C2 . H21 . C1 6_756 124.5(13) 0.934 2.394 3.02(3) yes
C4 . H41 . C1 6_756 146.6(8) 0.967 1.703 2.57(3) yes
C4 . H41 . C3 6_756 134.3(8) 0.967 2.403 3.16(3) yes
C3 . H31 . C4 6_756 125.3(9) 0.990 2.479 3.16(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 23/10/15 at 10:39:45
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(2002,OCC) PART(2003,OCC) 
WEIGHT -1 PART(2003,OCC) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 23/10/15 at 10:39:45
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DIST 0.0, 0.01 = MEAN  C(1) TO C(2)  C(3) TO C (4) 
DIST 0.0, 0.01 = MEAN  RH(1) TO C(1) RH(1) TO C(2) 
CONT  RH(1) TO C(3) RH(1) TO C(4) 
U(IJ) .0, 0.02000 = C(1) TO C(2) 
U(IJ) .0, 0.02000 = C(3) TO C(4) 
DIST 0.0, 0.01 = MEAN  C(111) TO C (121) C(121) TO C(131) 
CONT C(131) TO C(141) C(141) TO C(151) C(151) TO C(161) 
CONT C(161) TO C(111) C(110) TO C (120) C(120) TO C(130) 
CONT C(130) TO C(140) C(140) TO C(150) C(150) TO C(160) 
CONT C(160) TO C(110) 
U(IJ) .0, 0.02000 = C(111) TO C(121) 
U(IJ) .0, 0.02000 = C(121) TO C(131) 
U(IJ) .0, 0.02000 = C(131) TO C(141) 
U(IJ) .0, 0.02000 = C(141) TO C(151) 
U(IJ) .0, 0.02000 = C(151) TO C(161) 
U(IJ) .0, 0.02000 = C(161) TO C(111) 
U(IJ) .0, 0.02000 = C(110) TO C(120) 
U(IJ) .0, 0.02000 = C(120) TO C(130) 
U(IJ) .0, 0.02000 = C(130) TO C(140) 
U(IJ) .0, 0.02000 = C(140) TO C(150) 
U(IJ) .0, 0.02000 = C(150) TO C(160) 
U(IJ) .0, 0.02000 = C(160) TO C(110) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1propene
_database_code_depnum_ccdc_archive 'CCDC 1539835'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
#=======================================================

_audit_creation_date             2016-10-31
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'C:\Users\ASWGroup\Contacts\Deskt At 11:26 on'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   12.7894(7)
_cell_length_b                   12.8961(7)
_cell_length_c                   19.8711(8)
_cell_angle_alpha                91.256(4)
_cell_angle_beta                 90.745(4)
_cell_angle_gamma                96.863(4)
_cell_volume                     3252.74(13)

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


_cell_formula_units_Z            2

# Given Formula = C63 H64 B1 F24 P2 Rh1 
# Dc =      1.48 Fooo =   1456.00 Mu =     35.51 M =   1452.82
# Found Formula = C61 H66 B1 F24 P2 Rh1 
# Dc =      1.46 FOOO =   1456.00 Mu =     35.40 M =   1430.81

_chemical_formula_sum            'C61 H66 B1 F24 P2 Rh1'
_chemical_formula_moiety         'C32 H12 B1 F24, C29 H54 P2 Rh1'
_chemical_compound_source        SYN
_chemical_formula_weight         1430.81


_cell_measurement_reflns_used    12342
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1456.000
_exptl_absorpt_coefficient_mu    3.540

# Sheldrick geometric approximatio 0.49 0.49 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.49
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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            27129
_reflns_number_total             12893
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12893 
# Theoretical number of reflections is about 29055 


_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         76.624
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        45.208
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   3.71
_oxford_diffrn_Wilson_scale      0.25

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

_refine_diff_density_min         -1.57
_refine_diff_density_max         3.94


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12838
_refine_ls_number_restraints     1978
_refine_ls_number_parameters     1052
_oxford_refine_ls_R_factor_ref   0.1525
_refine_ls_wR_factor_ref         0.3806
_refine_ls_goodness_of_fit_ref   0.9616
_refine_ls_shift/su_max          0.0083758
_refine_ls_shift/su_mean         0.0008446


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12838
_refine_ls_R_factor_all          0.1525
_refine_ls_wR_factor_all         0.3806

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9232
_refine_ls_R_factor_gt           0.1277
_refine_ls_wR_factor_gt          0.3264

# 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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.428E+04 0.715E+04 0.430E+04 0.171E+04 359. 
;

# 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
C4 C 0.2384(8) -0.1949(8) 0.4076(6) 0.0530 1.0000 Uani . . . . . .
C5 C 0.1467(10) -0.1301(11) 0.3923(6) 0.0666 1.0000 Uani . . . . . .
C6 C 0.0877(11) -0.1102(13) 0.4583(7) 0.0795 1.0000 Uani . . . . . .
C7 C 0.1627(13) -0.0552(12) 0.5090(7) 0.0778 1.0000 Uani . . . . . .
C8 C 0.2585(11) -0.1103(12) 0.5234(6) 0.0707 1.0000 Uani . . . . . .
C9 C 0.3133(10) -0.1383(9) 0.4577(6) 0.0634 1.0000 Uani . . . . . .
C10 C 0.4020(10) -0.3172(10) 0.3583(6) 0.0645 1.0000 Uani . U . . . .
C11 C 0.4684(12) -0.3489(12) 0.2997(7) 0.0760 1.0000 Uani . U . . . .
C12 C 0.5494(12) -0.4195(13) 0.3258(9) 0.0870 1.0000 Uani . U . . . .
C13 C 0.4984(12) -0.5100(12) 0.3601(9) 0.0877 1.0000 Uani . U . . . .
C14 C 0.4331(14) -0.4798(14) 0.4171(10) 0.1010 1.0000 Uani . U . . . .
C15 C 0.3504(13) -0.4115(14) 0.3937(10) 0.0991 1.0000 Uani . U . . . .
C16 C 0.3749(8) -0.1171(7) 0.2957(6) 0.0552 1.0000 Uani . . . . . .
C17 C 0.3849(9) -0.126(1) 0.2183(7) 0.0637 1.0000 Uani . . . . . .
C18 C 0.3072(8) -0.2614(8) 0.1021(5) 0.0490 1.0000 Uani . . . . . .
C19 C 0.3689(10) -0.1883(10) 0.0555(6) 0.0622 1.0000 Uani . . . . . .
C20 C 0.3923(10) -0.2430(10) -0.0097(6) 0.0651 1.0000 Uani . . . . . .
C21 C 0.4475(12) -0.3391(12) 0.0013(7) 0.0792 1.0000 Uani . . . . . .
C22 C 0.3847(11) -0.4136(10) 0.0490(7) 0.0692 1.0000 Uani . . . . . .
C23 C 0.3668(11) -0.3557(10) 0.1166(6) 0.0687 1.0000 Uani . . . . . .
C24 C 0.1845(10) -0.1007(10) 0.1508(6) 0.0643 1.0000 Uani . U . . . .
C25 C 0.0871(14) -0.1482(14) 0.1199(10) 0.1060 1.0000 Uani . U . . . .
C26 C 0.0158(14) -0.0674(14) 0.0931(10) 0.1049 1.0000 Uani . U . . . .
C27 C -0.0113(10) 0.0029(12) 0.1486(8) 0.0798 1.0000 Uani . U . . . .
C28 C 0.0857(13) 0.0538(13) 0.1801(9) 0.0880 1.0000 Uani . U . . . .
C29 C 0.1556(13) -0.0278(12) 0.2078(7) 0.0804 1.0000 Uani . U . . . .
C30 C 0.6057(8) 0.2382(7) 0.2610(5) 0.0491 1.0000 Uani . . . . . .
C31 C 0.5676(8) 0.2116(8) 0.3238(6) 0.0518 1.0000 Uani . . . . . .
C32 C 0.4603(7) 0.2037(7) 0.3389(4) 0.0714 1.0000 Uani D . . . . .
C33 C 0.3882(9) 0.2238(9) 0.2886(7) 0.0649 1.0000 Uani . . . . . .
C34 C 0.4234(7) 0.2510(10) 0.2270(5) 0.0818 1.0000 Uani D . . . . .
C35 C 0.5310(8) 0.2575(8) 0.2114(6) 0.0527 1.0000 Uani . . . . . .
C36 C 0.4236(4) 0.1738(4) 0.4106(3) 0.0808 1.0000 Uani D . . . . .
C37 C 0.3509(4) 0.2744(6) 0.1722(3) 0.0958 1.0000 Uani D . . . . .
C38 C 0.7730(8) 0.3132(7) 0.1835(5) 0.0474 1.0000 Uani . . . . . .
C39 C 0.7372(8) 0.4081(7) 0.1744(5) 0.0464 1.0000 Uani . . . . . .
C40 C 0.7792(7) 0.4763(5) 0.1266(5) 0.0608 1.0000 Uani D . . . . .
C41 C 0.8598(9) 0.4524(8) 0.0857(6) 0.0539 1.0000 Uani . . . . . .
C42 C 0.8982(6) 0.3577(6) 0.0954(4) 0.0613 1.0000 Uani D . . . . .
C43 C 0.8548(7) 0.2897(7) 0.1422(5) 0.0463 1.0000 Uani . . . . . .
C44 C 0.7397(5) 0.5828(4) 0.1194(3) 0.0747 1.0000 Uani D . . . . .
C45 C 0.9893(4) 0.3316(4) 0.0522(3) 0.0730 1.0000 Uani D . . . . .
C46 C 0.7341(8) 0.1103(7) 0.2239(5) 0.0490 1.0000 Uani . . . . . .
C47 C 0.7099(8) 0.0717(7) 0.1582(6) 0.0531 1.0000 Uani . . . . . .
C48 C 0.7056(7) -0.0339(6) 0.1411(3) 0.0657 1.0000 Uani D . . . . .
C49 C 0.7210(9) -0.1053(8) 0.1897(7) 0.0615 1.0000 Uani . . . . . .
C50 C 0.7412(10) -0.0705(7) 0.2544(5) 0.0825 1.0000 Uani D . . . . .
C51 C 0.7493(8) 0.0366(8) 0.2718(6) 0.0548 1.0000 Uani . . . . . .
C52 C 0.6855(4) -0.0658(4) 0.0658(3) 0.0772 1.0000 Uani D . . . . .
C53 C 0.7603(7) -0.1404(4) 0.3070(3) 0.0982 1.0000 Uani D . . . . .
C54 C 0.8082(8) 0.2753(7) 0.3077(5) 0.0484 1.0000 Uani . . . . . .
C55 C 0.9058(8) 0.2382(9) 0.3201(5) 0.0535 1.0000 Uani . . . . . .
C56 C 0.9748(5) 0.2787(7) 0.3701(5) 0.0640 1.0000 Uani D . . . . .
C57 C 0.9511(9) 0.3595(10) 0.4115(6) 0.0610 1.0000 Uani . . . . . .
C58 C 0.8555(7) 0.3984(6) 0.4009(4) 0.0622 1.0000 Uani D . . . . .
C59 C 0.7880(8) 0.3588(8) 0.3500(5) 0.0494 1.0000 Uani . . . . . .
C60 C 1.0789(4) 0.2391(5) 0.3779(3) 0.0754 1.0000 Uani D . . . . .
C61 C 0.8314(4) 0.4908(4) 0.4464(3) 0.0753 1.0000 Uani D . . . . .
Rh1 Rh 0.18437(6) -0.31496(6) 0.25261(5) 0.0542 1.0000 Uani . U . . . .
P2 P 0.2644(2) -0.2010(2) 0.18109(14) 0.0483 1.0000 Uani . . . . . .
P1 P 0.2991(2) -0.2360(2) 0.32909(14) 0.0492 1.0000 Uani . . . . . .
B1 B 0.7301(8) 0.2346(9) 0.2436(6) 0.0458 1.0000 Uani . . . . . .
C300 C 0.0847(19) -0.4100(18) 0.3263(12) 0.0634 0.486(16) Uani D U P 1 1 .
C200 C 0.103(2) -0.4647(18) 0.2768(10) 0.0653 0.486(16) Uani D U P 1 1 .
C101 C 0.050(2) -0.436(2) 0.2884(11) 0.0705 0.514(16) Uani D U P 1 2 .
C201 C 0.0325(18) -0.3955(19) 0.2271(9) 0.0677 0.514(16) Uani D U P 1 2 .
C100 C 0.078(2) -0.458(2) 0.2104(11) 0.0717 0.486(16) Uani D U P 1 1 .
C301 C 0.0762(18) -0.4061(18) 0.1725(10) 0.0642 0.514(16) Uani D U P 1 2 .
H41 H 0.2072 -0.2589 0.4293 0.0700 1.0000 Uiso R . . . . .
H51 H 0.1743 -0.0643 0.3727 0.0851 1.0000 Uiso R . . . . .
H52 H 0.0977 -0.1690 0.3608 0.0849 1.0000 Uiso R . . . . .
H61 H 0.0592 -0.1765 0.4766 0.0929 1.0000 Uiso R . . . . .
H62 H 0.0312 -0.0693 0.4483 0.0931 1.0000 Uiso R . . . . .
H72 H 0.1250 -0.0499 0.5507 0.0950 1.0000 Uiso R . . . . .
H71 H 0.1868 0.0143 0.4928 0.0951 1.0000 Uiso R . . . . .
H81 H 0.3078 -0.0671 0.5530 0.0881 1.0000 Uiso R . . . . .
H82 H 0.2351 -0.1757 0.5451 0.0882 1.0000 Uiso R . . . . .
H92 H 0.3688 -0.1805 0.4682 0.0792 1.0000 Uiso R . . . . .
H91 H 0.3433 -0.0734 0.4380 0.0790 1.0000 Uiso R . . . . .
H101 H 0.4495 -0.2781 0.3915 0.0730 1.0000 Uiso R . . . . .
H112 H 0.5024 -0.2879 0.2773 0.1011 1.0000 Uiso R . . . . .
H111 H 0.4208 -0.3905 0.2683 0.1010 1.0000 Uiso R . . . . .
H121 H 0.5960 -0.3793 0.3582 0.1112 1.0000 Uiso R . . . . .
H122 H 0.5901 -0.4409 0.2884 0.1111 1.0000 Uiso R . . . . .
H131 H 0.5507 -0.5522 0.3761 0.1120 1.0000 Uiso R . . . . .
H132 H 0.4511 -0.5495 0.3280 0.1121 1.0000 Uiso R . . . . .
H141 H 0.4010 -0.5404 0.4402 0.1292 1.0000 Uiso R . . . . .
H142 H 0.4788 -0.4356 0.4481 0.1292 1.0000 Uiso R . . . . .
H152 H 0.3049 -0.3927 0.4295 0.1491 1.0000 Uiso R . . . . .
H151 H 0.3094 -0.4530 0.3591 0.1491 1.0000 Uiso R . . . . .
H161 H 0.4446 -0.1062 0.3163 0.0663 1.0000 Uiso R . . . . .
H162 H 0.3375 -0.0572 0.3062 0.0662 1.0000 Uiso R . . . . .
H172 H 0.4450 -0.1631 0.2089 0.0762 1.0000 Uiso R . . . . .
H171 H 0.3949 -0.0568 0.1996 0.0762 1.0000 Uiso R . . . . .
H181 H 0.2431 -0.2890 0.0768 0.0599 1.0000 Uiso R . . . . .
H192 H 0.4351 -0.1637 0.0780 0.0802 1.0000 Uiso R . . . . .
H191 H 0.3314 -0.1287 0.0463 0.0802 1.0000 Uiso R . . . . .
H201 H 0.4358 -0.1948 -0.0376 0.0801 1.0000 Uiso R . . . . .
H202 H 0.3255 -0.2652 -0.0322 0.0800 1.0000 Uiso R . . . . .
H211 H 0.5163 -0.3169 0.0216 0.0961 1.0000 Uiso R . . . . .
H212 H 0.4557 -0.3750 -0.0414 0.0961 1.0000 Uiso R . . . . .
H222 H 0.4225 -0.4727 0.0572 0.0881 1.0000 Uiso R . . . . .
H221 H 0.3171 -0.4374 0.0283 0.0881 1.0000 Uiso R . . . . .
H231 H 0.4344 -0.3297 0.1368 0.0881 1.0000 Uiso R . . . . .
H232 H 0.3272 -0.4038 0.1465 0.0879 1.0000 Uiso R . . . . .
H241 H 0.2228 -0.0578 0.1166 0.0752 1.0000 Uiso R . . . . .
H251 H 0.0480 -0.1865 0.1546 0.1641 1.0000 Uiso R . . . . .
H252 H 0.1027 -0.1954 0.0840 0.1641 1.0000 Uiso R . . . . .
H262 H -0.0483 -0.1028 0.0729 0.1621 1.0000 Uiso R . . . . .
H261 H 0.0561 -0.0266 0.0598 0.1620 1.0000 Uiso R . . . . .
H271 H -0.0530 -0.0374 0.1814 0.0961 1.0000 Uiso R . . . . .
H272 H -0.0506 0.0551 0.1301 0.0961 1.0000 Uiso R . . . . .
H281 H 0.0666 0.0987 0.2165 0.1222 1.0000 Uiso R . . . . .
H282 H 0.1251 0.0954 0.1470 0.1222 1.0000 Uiso R . . . . .
H291 H 0.2189 0.0085 0.2288 0.1101 1.0000 Uiso R . . . . .
H292 H 0.1159 -0.0703 0.2408 0.1100 1.0000 Uiso R . . . . .
H311 H 0.6144 0.1983 0.3580 0.0631 1.0000 Uiso R . . . . .
H331 H 0.3160 0.2178 0.2974 0.0782 1.0000 Uiso R . . . . .
H351 H 0.5536 0.2748 0.1685 0.0672 1.0000 Uiso R . . . . .
H391 H 0.6829 0.4268 0.2012 0.0571 1.0000 Uiso R . . . . .
H411 H 0.8859 0.4972 0.0519 0.0681 1.0000 Uiso R . . . . .
H431 H 0.8815 0.2261 0.1468 0.0570 1.0000 Uiso R . . . . .
H471 H 0.6980 0.1184 0.1246 0.0661 1.0000 Uiso R . . . . .
H491 H 0.7183 -0.1758 0.1781 0.0782 1.0000 Uiso R . . . . .
H511 H 0.7649 0.0580 0.3163 0.0699 1.0000 Uiso R . . . . .
H551 H 0.9236 0.1831 0.2934 0.0641 1.0000 Uiso R . . . . .
H571 H 0.9958 0.3848 0.4467 0.0722 1.0000 Uiso R . . . . .
H591 H 0.7252 0.3871 0.3439 0.0580 1.0000 Uiso R . . . . .
H2001 H 0.1423 -0.5232 0.2868 0.1100 0.486(16) Uiso R . P 1 1 .
H2011 H -0.0252 -0.3531 0.2203 0.1360 0.514(16) Uiso R . P 1 2 .
H3011 H 0.1347 -0.4442 0.1780 0.1433 0.514(16) Uiso R . P 1 2 .
H3012 H 0.0577 -0.3841 0.1291 0.1433 0.514(16) Uiso R . P 1 2 .
H1011 H 0.0000 -0.4113 0.3181 0.1529 0.514(16) Uiso R . P 1 2 .
H1012 H 0.0453 -0.5096 0.2900 0.1529 0.514(16) Uiso R . P 1 2 .
H1013 H 0.1187 -0.4058 0.3016 0.1529 0.514(16) Uiso R . P 1 2 .
H3002 H 0.1137 -0.4175 0.3699 0.0992 0.486(16) Uiso R . P 1 1 .
H3001 H 0.0451 -0.3538 0.3177 0.0992 0.486(16) Uiso R . P 1 1 .
H1003 H 0.0967 -0.5136 0.1828 0.1227 0.486(16) Uiso R . P 1 1 .
H1002 H 0.0032 -0.4619 0.2122 0.1227 0.486(16) Uiso R . P 1 1 .
H1001 H 0.1054 -0.3931 0.1921 0.1227 0.486(16) Uiso R . P 1 1 .
F220 F 0.8767(9) 0.4872(8) 0.5062(4) 0.0787 0.5000 Uani D . . 7 2 .
F221 F 0.8393(10) 0.4680(7) 0.5106(4) 0.0723 0.5000 Uani D . . 7 1 .
F240 F 0.8665(10) 0.5809(6) 0.4194(5) 0.0950 0.5000 Uani D . . 7 2 .
F241 F 0.8983(8) 0.5754(6) 0.4352(5) 0.0809 0.5000 Uani D . . 7 1 .
F230 F 0.7282(6) 0.4886(8) 0.4550(6) 0.0780 0.5000 Uani D . . 7 2 .
F231 F 0.7347(6) 0.5137(8) 0.4347(5) 0.0886 0.5000 Uani D . . 7 1 .
F190 F 1.1565(6) 0.3000(10) 0.3496(8) 0.0874 0.532(18) Uani D . P 6 2 .
F191 F 1.1388(8) 0.2554(14) 0.3244(6) 0.0778 0.468(18) Uani D . P 6 1 .
F210 F 1.1077(8) 0.2317(14) 0.4420(4) 0.0769 0.532(18) Uani D . P 6 2 .
F211 F 1.1352(8) 0.2838(12) 0.4297(7) 0.0907 0.468(18) Uani D . P 6 1 .
F200 F 1.0704(7) 0.1369(7) 0.3879(10) 0.0788 0.468(18) Uani D . P 6 1 .
F201 F 1.0805(8) 0.1445(8) 0.3504(8) 0.0880 0.532(18) Uani D . P 6 2 .
F180 F 0.6817(11) -0.1595(14) 0.3534(8) 0.1097 0.60(3) Uani D . P 4 2 .
F181 F 0.715(2) -0.1227(15) 0.3679(6) 0.1053 0.40(3) Uani D . P 4 1 .
F160 F 0.8468(12) -0.1111(10) 0.3476(8) 0.1057 0.60(3) Uani D . P 4 2 .
F161 F 0.8638(8) -0.1435(18) 0.3253(12) 0.1059 0.40(3) Uani D . P 4 1 .
F170 F 0.7763(18) -0.2397(7) 0.2871(5) 0.1014 0.60(3) Uani D . P 4 2 .
F171 F 0.726(2) -0.2441(7) 0.2948(7) 0.0988 0.40(3) Uani D . P 4 1 .
F150 F 0.6599(9) -0.1697(5) 0.0600(4) 0.0851 0.5000 Uani D . . 5 1 .
F151 F 0.6944(10) -0.1677(5) 0.0569(4) 0.0892 0.5000 Uani D . . 5 2 .
F140 F 0.7726(6) -0.0379(9) 0.0307(4) 0.0808 0.5000 Uani D . . 5 1 .
F141 F 0.7564(8) -0.0097(8) 0.0277(4) 0.0754 0.5000 Uani D . . 5 2 .
F130 F 0.5886(6) -0.0478(9) 0.0474(4) 0.0743 0.5000 Uani D . . 5 2 .
F131 F 0.6063(7) -0.0179(8) 0.0413(4) 0.0725 0.5000 Uani D . . 5 1 .
F120 F 0.9988(8) 0.2298(5) 0.0506(5) 0.0863 0.819(16) Uani D . P 9 1 .
F121 F 1.039(2) 0.256(2) 0.0779(11) 0.0742 0.181(16) Uani D . P 9 2 .
F110 F 1.0620(16) 0.4132(10) 0.0450(16) 0.0711 0.181(16) Uani D . P 9 2 .
F111 F 1.0814(5) 0.3798(9) 0.0740(5) 0.0940 0.819(16) Uani D . P 9 1 .
F100 F 0.9789(7) 0.3586(7) -0.0112(3) 0.0743 0.819(16) Uani D . P 9 1 .
F101 F 0.9584(7) 0.299(3) -0.0095(7) 0.0795 0.181(16) Uani D . P 9 2 .
F80 F 0.6992(14) 0.5944(8) 0.0593(5) 0.0844 0.448(15) Uani D . P 8 2 .
F81 F 0.7648(12) 0.6250(8) 0.0614(5) 0.0799 0.552(15) Uani D . P 8 1 .
F90 F 0.7788(11) 0.6501(7) 0.1661(6) 0.0914 0.552(15) Uani D . P 8 1 .
F91 F 0.8154(7) 0.6605(5) 0.1290(10) 0.0831 0.448(15) Uani D . P 8 2 .
F70 F 0.6367(6) 0.5772(7) 0.1235(9) 0.0863 0.552(15) Uani D . P 8 1 .
F71 F 0.6659(11) 0.5978(8) 0.1629(7) 0.0814 0.448(15) Uani D . P 8 2 .
F40 F 0.2883(18) 0.1901(9) 0.1493(12) 0.1068 0.243(14) Uani D . P 3 2 .
F41 F 0.3448(9) 0.2044(10) 0.1211(5) 0.1143 0.757(14) Uani D . P 3 1 .
F60 F 0.4010(7) 0.314(2) 0.1182(8) 0.0936 0.243(14) Uani D . P 3 2 .
F61 F 0.3788(8) 0.3672(9) 0.1446(6) 0.1129 0.757(14) Uani D . P 3 1 .
F50 F 0.2861(18) 0.344(2) 0.1908(7) 0.0988 0.243(14) Uani D . P 3 2 .
F51 F 0.2519(5) 0.2766(10) 0.1925(5) 0.0946 0.757(14) Uani D . P 3 1 .
F10 F 0.4648(9) 0.2482(7) 0.4537(4) 0.0826 0.5000 Uani D . . 2 1 .
F11 F 0.4283(10) 0.2601(6) 0.4483(5) 0.0970 0.5000 Uani D . . 2 2 .
F30 F 0.3193(6) 0.1656(9) 0.4114(5) 0.0900 0.5000 Uani D . . 2 1 .
F31 F 0.3251(6) 0.1271(9) 0.4064(5) 0.0821 0.5000 Uani D . . 2 2 .
F20 F 0.4567(8) 0.0836(7) 0.4252(5) 0.0750 0.5000 Uani D . . 2 1 .
F21 F 0.4867(8) 0.1097(9) 0.4354(5) 0.0815 0.5000 Uani D . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.38(4)

loop_
_oxford_twin_element_scale_factors
0.837(4)
0.163(4)
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
C4 . C5 . 1.550(14) yes
C4 . C9 . 1.490(17) yes
C4 . P1 . 1.847(11) yes
C4 . H41 . 0.984 no
C5 . C6 . 1.553(16) yes
C5 . H51 . 0.971 no
C5 . H52 . 0.968 no
C6 . C7 . 1.49(2) yes
C6 . H61 . 0.969 no
C6 . H62 . 0.965 no
C7 . C8 . 1.516(17) yes
C7 . H72 . 0.969 no
C7 . H71 . 0.975 no
C8 . C9 . 1.545(15) yes
C8 . H81 . 0.973 no
C8 . H82 . 0.971 no
C9 . H92 . 0.967 no
C9 . H91 . 0.972 no
C10 . C11 . 1.527(15) yes
C10 . C15 . 1.50(2) yes
C10 . P1 . 1.872(12) yes
C10 . H101 . 0.981 no
C11 . C12 . 1.550(17) yes
C11 . H112 . 0.972 no
C11 . H111 . 0.973 no
C12 . C13 . 1.46(2) yes
C12 . H121 . 0.971 no
C12 . H122 . 0.967 no
C13 . C14 . 1.49(2) yes
C13 . H131 . 0.966 no
C13 . H132 . 0.967 no
C14 . C15 . 1.530(19) yes
C14 . H141 . 0.966 no
C14 . H142 . 0.969 no
C15 . H152 . 0.970 no
C15 . H151 . 0.970 no
C16 . C17 . 1.546(17) yes
C16 . P1 . 1.854(10) yes
C16 . H161 . 0.971 no
C16 . H162 . 0.976 no
C17 . P2 . 1.857(12) yes
C17 . H172 . 0.972 no
C17 . H171 . 0.967 no
C18 . C19 . 1.498(16) yes
C18 . C23 . 1.541(14) yes
C18 . P2 . 1.856(10) yes
C18 . H181 . 0.982 no
C19 . C20 . 1.513(15) yes
C19 . H192 . 0.967 no
C19 . H191 . 0.972 no
C20 . C21 . 1.515(16) yes
C20 . H201 . 0.971 no
C20 . H202 . 0.968 no
C21 . C22 . 1.53(2) yes
C21 . H211 . 0.972 no
C21 . H212 . 0.970 no
C22 . C23 . 1.554(16) yes
C22 . H222 . 0.966 no
C22 . H221 . 0.967 no
C23 . H231 . 0.968 no
C23 . H232 . 0.971 no
C24 . C25 . 1.44(2) yes
C24 . C29 . 1.533(15) yes
C24 . P2 . 1.847(10) yes
C24 . H241 . 0.984 no
C25 . C26 . 1.562(17) yes
C25 . H251 . 0.965 no
C25 . H252 . 0.966 no
C26 . C27 . 1.48(2) yes
C26 . H262 . 0.967 no
C26 . H261 . 0.969 no
C27 . C28 . 1.46(2) yes
C27 . H271 . 0.967 no
C27 . H272 . 0.963 no
C28 . C29 . 1.565(17) yes
C28 . H281 . 0.969 no
C28 . H282 . 0.967 no
C29 . H291 . 0.970 no
C29 . H292 . 0.972 no
C30 . C31 . 1.382(14) yes
C30 . C35 . 1.410(15) yes
C30 . B1 . 1.638(13) yes
C31 . C32 . 1.401(13) yes
C31 . H311 . 0.932 no
C32 . C33 . 1.400(16) yes
C32 . C36 . 1.548(4) yes
C33 . C34 . 1.350(16) yes
C33 . H331 . 0.937 no
C34 . C35 . 1.407(13) yes
C34 . C37 . 1.479(4) yes
C35 . H351 . 0.928 no
C36 . F10 . 1.328(5) yes
C36 . F30 . 1.325(5) yes
C36 . F20 . 1.322(5) yes
C36 . F11 . 1.324(5) yes
C36 . F31 . 1.330(5) yes
C36 . F21 . 1.321(5) yes
C37 . F41 . 1.340(5) yes
C37 . F61 . 1.339(5) yes
C37 . F51 . 1.338(5) yes
C37 . F40 . 1.339(5) yes
C37 . F60 . 1.339(5) yes
C37 . F50 . 1.338(5) yes
C38 . C39 . 1.372(12) yes
C38 . C43 . 1.396(12) yes
C38 . B1 . 1.639(15) yes
C39 . C40 . 1.380(13) yes
C39 . H391 . 0.931 no
C40 . C41 . 1.380(13) yes
C40 . C44 . 1.527(4) yes
C41 . C42 . 1.385(13) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.369(13) yes
C42 . C45 . 1.522(4) yes
C43 . H431 . 0.932 no
C44 . F81 . 1.312(5) yes
C44 . F90 . 1.309(5) yes
C44 . F70 . 1.315(5) yes
C44 . F80 . 1.313(5) yes
C44 . F91 . 1.317(5) yes
C44 . F71 . 1.317(5) yes
C45 . F120 . 1.332(5) yes
C45 . F111 . 1.328(5) yes
C45 . F100 . 1.323(5) yes
C45 . F121 . 1.329(5) yes
C45 . F110 . 1.329(5) yes
C45 . F101 . 1.326(5) yes
C46 . C47 . 1.405(15) yes
C46 . C51 . 1.388(15) yes
C46 . B1 . 1.649(14) yes
C47 . C48 . 1.391(12) yes
C47 . H471 . 0.932 no
C48 . C49 . 1.377(15) yes
C48 . C52 . 1.552(4) yes
C49 . C50 . 1.363(16) yes
C49 . H491 . 0.931 no
C50 . C51 . 1.408(13) yes
C50 . C53 . 1.431(4) yes
C51 . H511 . 0.932 no
C52 . F150 . 1.342(5) yes
C52 . F140 . 1.339(5) yes
C52 . F131 . 1.339(5) yes
C52 . F151 . 1.340(5) yes
C52 . F141 . 1.343(5) yes
C52 . F130 . 1.336(5) yes
C53 . F181 . 1.372(5) yes
C53 . F161 . 1.375(5) yes
C53 . F171 . 1.372(5) yes
C53 . F180 . 1.377(5) yes
C53 . F160 . 1.372(5) yes
C53 . F170 . 1.372(5) yes
C54 . C55 . 1.410(14) yes
C54 . C59 . 1.402(12) yes
C54 . B1 . 1.646(16) yes
C55 . C56 . 1.372(15) yes
C55 . H551 . 0.928 no
C56 . C57 . 1.378(14) yes
C56 . C60 . 1.489(4) yes
C57 . C58 . 1.391(14) yes
C57 . H571 . 0.926 no
C58 . C59 . 1.370(13) yes
C58 . C61 . 1.543(4) yes
C59 . H591 . 0.930 no
C60 . F191 . 1.325(5) yes
C60 . F211 . 1.328(5) yes
C60 . F200 . 1.330(5) yes
C60 . F190 . 1.329(5) yes
C60 . F210 . 1.330(5) yes
C60 . F201 . 1.328(5) yes
C61 . F221 . 1.320(5) yes
C61 . F241 . 1.329(5) yes
C61 . F231 . 1.324(5) yes
C61 . F220 . 1.319(5) yes
C61 . F240 . 1.323(5) yes
C61 . F230 . 1.330(5) yes
Rh1 . P2 . 2.235(3) yes
Rh1 . P1 . 2.240(3) yes
Rh1 . C300 . 2.24(2) yes
Rh1 . C200 . 2.15(2) yes
Rh1 . C100 . 2.29(3) yes
Rh1 . H3001 . 2.230 no
Rh1 . H1001 . 1.777 no
Rh1 . P2 . 2.235(3) yes
Rh1 . P1 . 2.240(3) yes
Rh1 . C101 . 2.31(2) yes
Rh1 . C201 . 2.14(2) yes
Rh1 . C301 . 2.30(2) yes
Rh1 . H3011 . 2.235 no
Rh1 . H1013 . 1.692 no
C300 . C200 . 1.239(9) yes
C300 . H3002 . 0.950 no
C300 . H3001 . 0.950 no
C200 . C100 . 1.361(9) yes
C200 . H2001 . 0.977 no
C101 . C201 . 1.359(9) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.950 no
C101 . H1013 . 0.950 no
C201 . C301 . 1.240(9) yes
C201 . H2011 . 0.979 no
C100 . H1003 . 0.950 no
C100 . H1002 . 0.950 no
C100 . H1001 . 0.950 no
C301 . H3011 . 0.950 no
C301 . H3012 . 0.950 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
C5 . C4 . C9 . 110.3(9) yes
C5 . C4 . P1 . 111.0(8) yes
C9 . C4 . P1 . 114.9(7) yes
C5 . C4 . H41 . 106.7 no
C9 . C4 . H41 . 106.4 no
P1 . C4 . H41 . 107.0 no
C4 . C5 . C6 . 109.6(10) yes
C4 . C5 . H51 . 109.6 no
C6 . C5 . H51 . 110.5 no
C4 . C5 . H52 . 109.2 no
C6 . C5 . H52 . 108.6 no
H51 . C5 . H52 . 109.3 no
C5 . C6 . C7 . 109.7(12) yes
C5 . C6 . H61 . 109.4 no
C7 . C6 . H61 . 108.1 no
C5 . C6 . H62 . 108.9 no
C7 . C6 . H62 . 111.0 no
H61 . C6 . H62 . 109.7 no
C6 . C7 . C8 . 114.3(11) yes
C6 . C7 . H72 . 107.6 no
C8 . C7 . H72 . 107.8 no
C6 . C7 . H71 . 108.7 no
C8 . C7 . H71 . 108.2 no
H72 . C7 . H71 . 110.1 no
C7 . C8 . C9 . 111.3(10) yes
C7 . C8 . H81 . 110.2 no
C9 . C8 . H81 . 110.3 no
C7 . C8 . H82 . 108.2 no
C9 . C8 . H82 . 107.0 no
H81 . C8 . H82 . 109.7 no
C8 . C9 . C4 . 112.4(10) yes
C8 . C9 . H92 . 109.3 no
C4 . C9 . H92 . 109.8 no
C8 . C9 . H91 . 107.7 no
C4 . C9 . H91 . 107.9 no
H92 . C9 . H91 . 109.6 no
C11 . C10 . C15 . 111.3(12) yes
C11 . C10 . P1 . 111.2(9) yes
C15 . C10 . P1 . 109.6(9) yes
C11 . C10 . H101 . 108.0 no
C15 . C10 . H101 . 106.2 no
P1 . C10 . H101 . 110.5 no
C10 . C11 . C12 . 109.3(11) yes
C10 . C11 . H112 . 111.1 no
C12 . C11 . H112 . 111.9 no
C10 . C11 . H111 . 106.9 no
C12 . C11 . H111 . 107.8 no
H112 . C11 . H111 . 109.6 no
C11 . C12 . C13 . 111.7(13) yes
C11 . C12 . H121 . 108.4 no
C13 . C12 . H121 . 107.4 no
C11 . C12 . H122 . 109.1 no
C13 . C12 . H122 . 110.8 no
H121 . C12 . H122 . 109.4 no
C12 . C13 . C14 . 112.2(13) yes
C12 . C13 . H131 . 109.9 no
C14 . C13 . H131 . 109.9 no
C12 . C13 . H132 . 107.4 no
C14 . C13 . H132 . 107.0 no
H131 . C13 . H132 . 110.4 no
C13 . C14 . C15 . 111.3(15) yes
C13 . C14 . H141 . 111.4 no
C15 . C14 . H141 . 111.3 no
C13 . C14 . H142 . 107.7 no
C15 . C14 . H142 . 105.1 no
H141 . C14 . H142 . 109.7 no
C14 . C15 . C10 . 110.4(13) yes
C14 . C15 . H152 . 113.1 no
C10 . C15 . H152 . 112.2 no
C14 . C15 . H151 . 105.0 no
C10 . C15 . H151 . 105.3 no
H152 . C15 . H151 . 110.2 no
C17 . C16 . P1 . 111.1(7) yes
C17 . C16 . H161 . 109.4 no
P1 . C16 . H161 . 110.1 no
C17 . C16 . H162 . 108.2 no
P1 . C16 . H162 . 108.6 no
H161 . C16 . H162 . 109.4 no
C16 . C17 . P2 . 109.9(9) yes
C16 . C17 . H172 . 107.8 no
P2 . C17 . H172 . 109.0 no
C16 . C17 . H171 . 109.8 no
P2 . C17 . H171 . 109.7 no
H172 . C17 . H171 . 110.7 no
C19 . C18 . C23 . 110.5(9) yes
C19 . C18 . P2 . 115.6(7) yes
C23 . C18 . P2 . 111.3(7) yes
C19 . C18 . H181 . 105.6 no
C23 . C18 . H181 . 106.3 no
P2 . C18 . H181 . 106.9 no
C18 . C19 . C20 . 111.5(11) yes
C18 . C19 . H192 . 107.3 no
C20 . C19 . H192 . 108.3 no
C18 . C19 . H191 . 110.6 no
C20 . C19 . H191 . 110.0 no
H192 . C19 . H191 . 108.9 no
C19 . C20 . C21 . 112.7(10) yes
C19 . C20 . H201 . 109.5 no
C21 . C20 . H201 . 109.2 no
C19 . C20 . H202 . 107.3 no
C21 . C20 . H202 . 108.0 no
H201 . C20 . H202 . 110.0 no
C20 . C21 . C22 . 110.6(10) yes
C20 . C21 . H211 . 108.4 no
C22 . C21 . H211 . 108.5 no
C20 . C21 . H212 . 110.1 no
C22 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.7 no
C21 . C22 . C23 . 110.0(11) yes
C21 . C22 . H222 . 109.6 no
C23 . C22 . H222 . 110.0 no
C21 . C22 . H221 . 108.7 no
C23 . C22 . H221 . 108.9 no
H222 . C22 . H221 . 109.6 no
C18 . C23 . C22 . 109.0(10) yes
C18 . C23 . H231 . 108.0 no
C22 . C23 . H231 . 109.2 no
C18 . C23 . H232 . 111.1 no
C22 . C23 . H232 . 109.3 no
H231 . C23 . H232 . 110.2 no
C25 . C24 . C29 . 107.2(11) yes
C25 . C24 . P2 . 111.1(10) yes
C29 . C24 . P2 . 112.3(9) yes
C25 . C24 . H241 . 107.3 no
C29 . C24 . H241 . 108.2 no
P2 . C24 . H241 . 110.5 no
C24 . C25 . C26 . 113.6(14) yes
C24 . C25 . H251 . 106.8 no
C26 . C25 . H251 . 106.7 no
C24 . C25 . H252 . 109.3 no
C26 . C25 . H252 . 110.3 no
H251 . C25 . H252 . 110.1 no
C25 . C26 . C27 . 110.6(15) yes
C25 . C26 . H262 . 110.6 no
C27 . C26 . H262 . 109.2 no
C25 . C26 . H261 . 106.9 no
C27 . C26 . H261 . 109.3 no
H262 . C26 . H261 . 110.2 no
C26 . C27 . C28 . 109.0(12) yes
C26 . C27 . H271 . 109.5 no
C28 . C27 . H271 . 110.0 no
C26 . C27 . H272 . 108.8 no
C28 . C27 . H272 . 109.3 no
H271 . C27 . H272 . 110.2 no
C27 . C28 . C29 . 111.6(14) yes
C27 . C28 . H281 . 107.9 no
C29 . C28 . H281 . 110.0 no
C27 . C28 . H282 . 108.9 no
C29 . C28 . H282 . 108.8 no
H281 . C28 . H282 . 109.6 no
C24 . C29 . C28 . 110.4(12) yes
C24 . C29 . H291 . 110.2 no
C28 . C29 . H291 . 109.5 no
C24 . C29 . H292 . 107.9 no
C28 . C29 . H292 . 109.0 no
H291 . C29 . H292 . 109.7 no
C31 . C30 . C35 . 116.8(9) yes
C31 . C30 . B1 . 120.8(10) yes
C35 . C30 . B1 . 122.1(9) yes
C30 . C31 . C32 . 122.7(10) yes
C30 . C31 . H311 . 119.4 no
C32 . C31 . H311 . 117.9 no
C31 . C32 . C33 . 119.0(8) yes
C31 . C32 . C36 . 119.7(7) yes
C33 . C32 . C36 . 121.2(7) yes
C32 . C33 . C34 . 119.5(9) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 121.5(8) yes
C33 . C34 . C37 . 121.8(7) yes
C35 . C34 . C37 . 116.7(7) yes
C30 . C35 . C34 . 120.4(10) yes
C30 . C35 . H351 . 119.2 no
C34 . C35 . H351 . 120.4 no
C32 . C36 . F10 . 108.54(5) yes
C32 . C36 . F30 . 108.56(5) yes
F10 . C36 . F30 . 110.39(5) yes
C32 . C36 . F20 . 108.55(5) yes
F10 . C36 . F20 . 110.36(5) yes
F30 . C36 . F20 . 110.39(5) yes
C32 . C36 . F11 . 108.55(5) yes
C32 . C36 . F31 . 108.53(5) yes
F11 . C36 . F31 . 110.38(5) yes
C32 . C36 . F21 . 108.56(5) yes
F11 . C36 . F21 . 110.39(5) yes
F31 . C36 . F21 . 110.37(5) yes
C34 . C37 . F41 . 113.15(5) yes
C34 . C37 . F61 . 113.15(5) yes
F41 . C37 . F61 . 105.55(5) yes
C34 . C37 . F51 . 113.16(5) yes
F41 . C37 . F51 . 105.55(5) yes
F61 . C37 . F51 . 105.55(5) yes
C34 . C37 . F40 . 113.15(5) yes
C34 . C37 . F60 . 113.16(5) yes
F40 . C37 . F60 . 105.55(5) yes
C34 . C37 . F50 . 113.15(5) yes
F40 . C37 . F50 . 105.55(5) yes
F60 . C37 . F50 . 105.55(5) yes
C39 . C38 . C43 . 116.4(9) yes
C39 . C38 . B1 . 122.6(9) yes
C43 . C38 . B1 . 120.8(8) yes
C38 . C39 . C40 . 121.8(8) yes
C38 . C39 . H391 . 119.0 no
C40 . C39 . H391 . 119.2 no
C39 . C40 . C41 . 121.4(7) yes
C39 . C40 . C44 . 120.3(6) yes
C41 . C40 . C44 . 118.2(6) yes
C40 . C41 . C42 . 117.3(8) yes
C40 . C41 . H411 . 121.3 no
C42 . C41 . H411 . 121.4 no
C41 . C42 . C43 . 120.8(7) yes
C41 . C42 . C45 . 118.0(6) yes
C43 . C42 . C45 . 121.2(6) yes
C38 . C43 . C42 . 122.2(8) yes
C38 . C43 . H431 . 119.2 no
C42 . C43 . H431 . 118.6 no
C40 . C44 . F81 . 112.29(5) yes
C40 . C44 . F90 . 112.28(5) yes
F81 . C44 . F90 . 106.53(5) yes
C40 . C44 . F70 . 112.27(5) yes
F81 . C44 . F70 . 106.52(5) yes
F90 . C44 . F70 . 106.52(5) yes
C40 . C44 . F80 . 112.28(5) yes
C40 . C44 . F91 . 112.28(5) yes
F80 . C44 . F91 . 106.52(5) yes
C40 . C44 . F71 . 112.29(5) yes
F80 . C44 . F71 . 106.52(5) yes
F91 . C44 . F71 . 106.52(5) yes
C42 . C45 . F120 . 112.48(5) yes
C42 . C45 . F111 . 112.48(5) yes
F120 . C45 . F111 . 106.31(5) yes
C42 . C45 . F100 . 112.48(5) yes
F120 . C45 . F100 . 106.29(5) yes
F111 . C45 . F100 . 106.31(5) yes
C42 . C45 . F121 . 112.48(5) yes
C42 . C45 . F110 . 112.48(5) yes
F121 . C45 . F110 . 106.30(5) yes
C42 . C45 . F101 . 112.48(5) yes
F121 . C45 . F101 . 106.30(5) yes
F110 . C45 . F101 . 106.30(5) yes
C47 . C46 . C51 . 116.3(9) yes
C47 . C46 . B1 . 120.7(9) yes
C51 . C46 . B1 . 122.6(10) yes
C46 . C47 . C48 . 122.2(10) yes
C46 . C47 . H471 . 119.2 no
C48 . C47 . H471 . 118.7 no
C47 . C48 . C49 . 120.2(8) yes
C47 . C48 . C52 . 117.3(7) yes
C49 . C48 . C52 . 122.6(7) yes
C48 . C49 . C50 . 119.0(8) yes
C48 . C49 . H491 . 120.0 no
C50 . C49 . H491 . 121.0 no
C49 . C50 . C51 . 121.3(8) yes
C49 . C50 . C53 . 121.7(7) yes
C51 . C50 . C53 . 117.0(8) yes
C50 . C51 . C46 . 121.1(10) yes
C50 . C51 . H511 . 119.3 no
C46 . C51 . H511 . 119.7 no
C48 . C52 . F150 . 109.62(5) yes
C48 . C52 . F140 . 109.64(5) yes
F150 . C52 . F140 . 109.32(5) yes
C48 . C52 . F131 . 109.63(5) yes
F150 . C52 . F131 . 109.30(5) yes
F140 . C52 . F131 . 109.32(5) yes
C48 . C52 . F151 . 109.63(5) yes
C48 . C52 . F141 . 109.62(5) yes
F151 . C52 . F141 . 109.31(5) yes
C48 . C52 . F130 . 109.63(5) yes
F151 . C52 . F130 . 109.33(5) yes
F141 . C52 . F130 . 109.31(5) yes
C50 . C53 . F181 . 116.33(5) yes
C50 . C53 . F161 . 116.31(5) yes
F181 . C53 . F161 . 101.84(5) yes
C50 . C53 . F171 . 116.32(5) yes
F181 . C53 . F171 . 101.84(5) yes
F161 . C53 . F171 . 101.84(5) yes
C50 . C53 . F180 . 116.31(5) yes
C50 . C53 . F160 . 116.32(5) yes
F180 . C53 . F160 . 101.83(5) yes
C50 . C53 . F170 . 116.32(5) yes
F180 . C53 . F170 . 101.84(5) yes
F160 . C53 . F170 . 101.84(5) yes
C55 . C54 . C59 . 114.4(10) yes
C55 . C54 . B1 . 123.3(8) yes
C59 . C54 . B1 . 121.9(8) yes
C54 . C55 . C56 . 123.1(9) yes
C54 . C55 . H551 . 118.2 no
C56 . C55 . H551 . 118.7 no
C55 . C56 . C57 . 120.8(7) yes
C55 . C56 . C60 . 120.1(6) yes
C57 . C56 . C60 . 119.1(7) yes
C56 . C57 . C58 . 117.9(9) yes
C56 . C57 . H571 . 121.1 no
C58 . C57 . H571 . 121.0 no
C57 . C58 . C59 . 121.0(7) yes
C57 . C58 . C61 . 117.4(7) yes
C59 . C58 . C61 . 121.6(6) yes
C54 . C59 . C58 . 122.8(8) yes
C54 . C59 . H591 . 118.3 no
C58 . C59 . H591 . 118.8 no
C56 . C60 . F191 . 112.80(5) yes
C56 . C60 . F211 . 112.82(5) yes
F191 . C60 . F211 . 105.94(5) yes
C56 . C60 . F200 . 112.80(5) yes
F191 . C60 . F200 . 105.94(5) yes
F211 . C60 . F200 . 105.94(5) yes
C56 . C60 . F190 . 112.80(5) yes
C56 . C60 . F210 . 112.81(5) yes
F190 . C60 . F210 . 105.93(5) yes
C56 . C60 . F201 . 112.82(5) yes
F190 . C60 . F201 . 105.94(5) yes
F210 . C60 . F201 . 105.93(5) yes
C58 . C61 . F221 . 110.80(5) yes
C58 . C61 . F241 . 110.79(5) yes
F221 . C61 . F241 . 108.10(5) yes
C58 . C61 . F231 . 110.81(5) yes
F221 . C61 . F231 . 108.12(5) yes
F241 . C61 . F231 . 108.12(5) yes
C58 . C61 . F220 . 110.81(5) yes
C58 . C61 . F240 . 110.80(5) yes
F220 . C61 . F240 . 108.13(5) yes
C58 . C61 . F230 . 110.78(5) yes
F220 . C61 . F230 . 108.10(5) yes
F240 . C61 . F230 . 108.12(5) yes
P2 . Rh1 . P1 . 84.89(9) yes
P2 . Rh1 . C300 . 170.4(7) yes
P1 . Rh1 . C300 . 95.9(6) yes
P2 . Rh1 . C200 . 152.7(5) yes
P1 . Rh1 . C200 . 117.6(6) yes
C300 . Rh1 . C200 . 32.7(3) yes
P2 . Rh1 . C100 . 119.1(6) yes
P1 . Rh1 . C100 . 152.1(6) yes
C300 . Rh1 . C100 . 63.0(7) yes
C200 . Rh1 . C100 . 35.5(4) yes
P2 . Rh1 . H3001 . 145.9 no
P1 . Rh1 . H3001 . 99.9 no
C300 . Rh1 . H3001 . 24.5 no
C200 . Rh1 . H3001 . 50.4 no
C100 . Rh1 . H3001 . 68.9 no
P2 . Rh1 . H1001 . 97.2 no
P1 . Rh1 . H1001 . 171.4 no
C300 . Rh1 . H1001 . 83.4 no
C200 . Rh1 . H1001 . 58.2 no
C100 . Rh1 . H1001 . 22.8 no
H3001 . Rh1 . H1001 . 83.1 no
P2 . Rh1 . P1 . 84.89(9) yes
P2 . Rh1 . C101 . 155.1(6) yes
P1 . Rh1 . C101 . 118.8(6) yes
P2 . Rh1 . C201 . 119.7(5) yes
P1 . Rh1 . C201 . 150.4(5) yes
C101 . Rh1 . C201 . 35.3(4) yes
P2 . Rh1 . C301 . 95.4(5) yes
P1 . Rh1 . C301 . 175.2(6) yes
C101 . Rh1 . C301 . 61.7(7) yes
C201 . Rh1 . C301 . 32.2(3) yes
P2 . Rh1 . H3011 . 97.7 no
P1 . Rh1 . H3011 . 151.1 no
C101 . Rh1 . H3011 . 65.7 no
C201 . Rh1 . H3011 . 48.7 no
C301 . Rh1 . H3011 . 24.1 no
P2 . Rh1 . H1013 . 175.6 no
P1 . Rh1 . H1013 . 99.5 no
C101 . Rh1 . H1013 . 21.1 no
C201 . Rh1 . H1013 . 56.3 no
C301 . Rh1 . H1013 . 80.2 no
H3011 . Rh1 . H1013 . 78.2 no
C17 . P2 . C18 . 105.5(5) yes
C17 . P2 . C24 . 104.8(6) yes
C18 . P2 . C24 . 103.2(5) yes
C17 . P2 . Rh1 . 112.5(4) yes
C18 . P2 . Rh1 . 114.2(3) yes
C24 . P2 . Rh1 . 115.6(4) yes
C10 . P1 . C16 . 104.5(5) yes
C10 . P1 . C4 . 104.1(5) yes
C16 . P1 . C4 . 106.4(5) yes
C10 . P1 . Rh1 . 114.7(4) yes
C16 . P1 . Rh1 . 111.8(4) yes
C4 . P1 . Rh1 . 114.3(4) yes
C46 . B1 . C54 . 112.6(8) yes
C46 . B1 . C38 . 113.1(8) yes
C54 . B1 . C38 . 102.9(7) yes
C46 . B1 . C30 . 102.6(7) yes
C54 . B1 . C30 . 112.1(8) yes
C38 . B1 . C30 . 113.8(8) yes
Rh1 . C300 . C200 . 69.5(15) yes
Rh1 . C300 . H3002 . 117.6 no
C200 . C300 . H3002 . 123.5 no
Rh1 . C300 . H3001 . 77.0 no
C200 . C300 . H3001 . 116.1 no
H3002 . C300 . H3001 . 120.0 no
Rh1 . C200 . C300 . 77.8(15) yes
Rh1 . C200 . C100 . 78.1(15) yes
C300 . C200 . C100 . 131(3) yes
Rh1 . C200 . H2001 . 120.6 no
C300 . C200 . H2001 . 114.9 no
C100 . C200 . H2001 . 113.9 no
Rh1 . C101 . C201 . 65.5(14) yes
Rh1 . C101 . H1011 . 117.4 no
C201 . C101 . H1011 . 106.8 no
Rh1 . C101 . H1012 . 130.3 no
C201 . C101 . H1012 . 116.2 no
H1011 . C101 . H1012 . 109.5 no
Rh1 . C101 . H1013 . 39.8 no
C201 . C101 . H1013 . 105.2 no
H1011 . C101 . H1013 . 109.5 no
H1012 . C101 . H1013 . 109.5 no
Rh1 . C201 . C101 . 79.2(15) yes
Rh1 . C201 . C301 . 81.2(15) yes
C101 . C201 . C301 . 131(3) yes
Rh1 . C201 . H2011 . 117.4 no
C101 . C201 . H2011 . 120.5 no
C301 . C201 . H2011 . 108.5 no
Rh1 . C100 . C200 . 66.4(14) yes
Rh1 . C100 . H1003 . 128.2 no
C200 . C100 . H1003 . 114.3 no
Rh1 . C100 . H1002 . 121.5 no
C200 . C100 . H1002 . 101.1 no
H1003 . C100 . H1002 . 109.5 no
Rh1 . C100 . H1001 . 46.3 no
C200 . C100 . H1001 . 112.6 no
H1003 . C100 . H1001 . 109.5 no
H1002 . C100 . H1001 . 109.5 no
Rh1 . C301 . C201 . 66.7(14) yes
Rh1 . C301 . H3011 . 74.0 no
C201 . C301 . H3011 . 110.4 no
Rh1 . C301 . H3012 . 128.1 no
C201 . C301 . H3012 . 129.6 no
H3011 . C301 . H3012 . 120.0 no
C301 . H3011 . Rh1 . 81.9 no
C101 . H1013 . Rh1 . 119.1 no
C300 . H3001 . Rh1 . 78.4 no
Rh1 . H1001 . C100 . 110.9 no


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

data_1EthyleneHex
_database_code_depnum_ccdc_archive 'CCDC 1539833'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_audit_creation_date             2016-01-25
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'C:\Users\ASWGroup\Contacts\Deskt At 11:37 on'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   25.8617(3)
_cell_length_b                   25.8617(3)
_cell_length_c                   20.3020(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11759.4(3)

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 2 2 '
_symmetry_space_group_name_Hall  'P 6c 2c'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
x,x-y,-z+1/2
x-y,-y,-z
-x+y,y,-z+1/2
-y,-x,-z+1/2
-x,-y,z+1/2
y,-x+y,z+1/2
-x,-x+y,-z
y,x,-z
x-y,x,z+1/2
-x+y,-x,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 0.0927 3.6045 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            6

# Given Formula = C61 H68 B1 F24 P2 Rh1 
# Dc =      1.21 Fooo =   4416.00 Mu =     29.38 M =    716.41
# Found Formula = C62 H68 B1 F24 P2 Rh1 
# Dc =      1.22 FOOO =   4416.00 Mu =     29.43 M =    722.42

_chemical_formula_sum            'C62 H68 B1 F24 P2 Rh1'
_chemical_formula_moiety         'C32 H12 B F24, C30 H56 P2 Rh'
_chemical_compound_source        SYN
_chemical_formula_weight         1444.84


_cell_measurement_reflns_used    18965
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4416
_exptl_absorpt_coefficient_mu    2.943

# Sheldrick geometric approximatio 0.56 0.56 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.56
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            83387
_reflns_number_total             8209
_diffrn_reflns_av_R_equivalents  0.121
# Number of reflections without Friedels Law is 8750 
# Number of reflections with Friedels Law is 8209 
# Theoretical number of reflections is about 4125 


_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         76.614
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        75.081
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -27
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.15
_oxford_diffrn_Wilson_scale      0.52

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

_refine_diff_density_min         -0.77
_refine_diff_density_max         1.05


# 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         8174
_refine_ls_number_restraints     456
_refine_ls_number_parameters     464
_oxford_refine_ls_R_factor_ref   0.0868
_refine_ls_wR_factor_ref         0.2105
_refine_ls_goodness_of_fit_ref   0.9722
_refine_ls_shift/su_max          0.0099694
_refine_ls_shift/su_mean         0.0002300


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8175
_refine_ls_R_factor_all          0.0868
_refine_ls_wR_factor_all         0.2106

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6250
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_gt          0.1776

_refine_ls_abs_structure_Flack   -0.009(16)
_refine_ls_abs_structure_details 'Flack (1983), 541 Friedel-pairs'
# 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 ad


_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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.247E+04 0.407E+04 0.262E+04 0.119E+04 314. 
;

# 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
F4 F 0.5703(4) 0.4359(4) 0.6300(3) 0.1138 1.0000 Uani . . . . . .
F5 F 0.5501(3) 0.3482(3) 0.6136(3) 0.1010 1.0000 Uani . . . . . .
F6 F 0.6258(2) 0.4189(4) 0.5680(3) 0.1336 1.0000 Uani . . . . . .
F7 F 0.3169(4) 0.1505(3) 0.5751(3) 0.1066 1.0000 Uani . . . . . .
F8 F 0.3876(3) 0.2046(3) 0.6372(4) 0.1055 1.0000 Uani . . . . . .
F9 F 0.3009(3) 0.1470(3) 0.6770(3) 0.1028 1.0000 Uani . . . . . .
C1 C 0.7454(3) 0.7547(3) 0.5878(3) 0.0549 1.0000 Uani . . . . . .
C2 C 0.7346(4) 0.7876(3) 0.5440(4) 0.0588 1.0000 Uani . . . . . .
C3 C 0.5682(3) 0.6744(3) 0.5863(3) 0.0458 1.0000 Uani . . . . . .
C4 C 0.5929(4) 0.7225(4) 0.6396(4) 0.0590 1.0000 Uani . . . . . .
C5 C 0.5560(4) 0.7534(4) 0.6458(5) 0.0699 1.0000 Uani . . . . . .
C6 C 0.5525(4) 0.7798(4) 0.5790(5) 0.0739 1.0000 Uani . . . . . .
C7 C 0.5237(4) 0.7305(4) 0.5274(5) 0.0723 1.0000 Uani . . . . . .
C8 C 0.5584(4) 0.6983(3) 0.5205(4) 0.0534 1.0000 Uani . . . . . .
C9 C 0.6350(3) 0.6250(3) 0.6538(3) 0.0463 1.0000 Uani . . . . . .
C10 C 0.6806(3) 0.6032(4) 0.6495(3) 0.0535 1.0000 Uani . . . . . .
C11 C 0.7001(4) 0.5956(4) 0.7193(4) 0.0667 1.0000 Uani . . . . . .
C12 C 0.6457(4) 0.5524(4) 0.7595(4) 0.0692 1.0000 Uani . . . . . .
C13 C 0.6002(4) 0.5727(4) 0.7628(4) 0.0657 1.0000 Uani . . . . . .
C14 C 0.5809(3) 0.5806(4) 0.6943(3) 0.0569 1.0000 Uani . . . . . .
C15 C 0.5673(3) 0.5671(3) 0.5377(3) 0.0455 1.0000 Uani . . . . . .
C16 C 0.4366(3) 0.3798(3) 0.4856(3) 0.0414 1.0000 Uani . . . . . .
C17 C 0.4597(3) 0.3858(3) 0.4216(3) 0.0442 1.0000 Uani . . . . . .
C18 C 0.5173(2) 0.3953(2) 0.4104(2) 0.0456 1.0000 Uani D . . . . .
C19 C 0.5536(3) 0.3992(3) 0.4627(3) 0.0459 1.0000 Uani . . . . . .
C20 C 0.5323(3) 0.3957(3) 0.5258(4) 0.0465 1.0000 Uani . . . . . .
C21 C 0.4750(3) 0.3861(3) 0.5366(3) 0.0439 1.0000 Uani . . . . . .
C22 C 0.53600(16) 0.39861(18) 0.34101(15) 0.0666 1.0000 Uani D . . . . .
C23 C 0.5714(4) 0.3998(4) 0.5829(4) 0.0627 1.0000 Uani . . . . . .
C24 C 0.3361(3) 0.3225(3) 0.5613(3) 0.0449 1.0000 Uani . . . . . .
C25 C 0.3472(3) 0.2763(3) 0.5736(3) 0.0448 1.0000 Uani . . . . . .
C26 C 0.3154(3) 0.2327(3) 0.6192(3) 0.0498 1.0000 Uani . . . . . .
C27 C 0.2706(4) 0.2337(3) 0.6556(4) 0.0531 1.0000 Uani . . . . . .
C28 C 0.2583(3) 0.2785(3) 0.6447(3) 0.0558 1.0000 Uani D . . . . .
C29 C 0.2904(3) 0.3229(3) 0.5982(3) 0.0466 1.0000 Uani . . . . . .
C30 C 0.3290(4) 0.1835(3) 0.6287(4) 0.0629 1.0000 Uani . . . . . .
C31 C 0.21245(18) 0.2824(2) 0.6829(2) 0.0747 1.0000 Uani D . . . . .
Rh1 Rh 0.69599(2) 0.69599(2) 0.5000 0.0400 1.0000 Uani S T . . . .
P1 P 0.61719(7) 0.64210(7) 0.57139(8) 0.0409 1.0000 Uani . . . . . .
B1 B 0.3702(3) 0.3702(3) 0.5000 0.0424 1.0000 Uani S T . . . .
H31 H 0.5285 0.6422 0.6016 0.0573 1.0000 Uiso R . . . . .
H41 H 0.6330 0.7533 0.6271 0.0779 1.0000 Uiso R . . . . .
H42 H 0.5940 0.7038 0.6814 0.0782 1.0000 Uiso R . . . . .
H51 H 0.5725 0.7842 0.6800 0.0922 1.0000 Uiso R . . . . .
H52 H 0.5150 0.7214 0.6573 0.0920 1.0000 Uiso R . . . . .
H61 H 0.5935 0.8081 0.5651 0.0920 1.0000 Uiso R . . . . .
H62 H 0.5285 0.7997 0.5839 0.0924 1.0000 Uiso R . . . . .
H71 H 0.5208 0.7464 0.4856 0.0882 1.0000 Uiso R . . . . .
H72 H 0.4837 0.7007 0.5422 0.0882 1.0000 Uiso R . . . . .
H81 H 0.5965 0.7267 0.5022 0.0651 1.0000 Uiso R . . . . .
H82 H 0.5357 0.6644 0.4919 0.0650 1.0000 Uiso R . . . . .
H91 H 0.6545 0.6632 0.6779 0.0603 1.0000 Uiso R . . . . .
H101 H 0.7156 0.6325 0.6258 0.0642 1.0000 Uiso R . . . . .
H102 H 0.6615 0.5648 0.6275 0.0642 1.0000 Uiso R . . . . .
H111 H 0.7202 0.6349 0.7404 0.0800 1.0000 Uiso R . . . . .
H112 H 0.7281 0.5817 0.7161 0.0800 1.0000 Uiso R . . . . .
H121 H 0.6600 0.5527 0.8047 0.0840 1.0000 Uiso R . . . . .
H122 H 0.6278 0.5123 0.7411 0.0839 1.0000 Uiso R . . . . .
H131 H 0.6178 0.6109 0.7843 0.0834 1.0000 Uiso R . . . . .
H132 H 0.5658 0.5428 0.7866 0.0832 1.0000 Uiso R . . . . .
H141 H 0.5512 0.5936 0.6962 0.0691 1.0000 Uiso R . . . . .
H142 H 0.5639 0.5418 0.6711 0.0693 1.0000 Uiso R . . . . .
H151 H 0.5815 0.5405 0.5547 0.0563 1.0000 Uiso R . . . . .
H152 H 0.5258 0.5527 0.5543 0.0564 1.0000 Uiso R . . . . .
H171 H 0.4358 0.3817 0.3853 0.0491 1.0000 Uiso R . . . . .
H191 H 0.5916 0.4045 0.4566 0.0567 1.0000 Uiso R . . . . .
H211 H 0.4619 0.3835 0.5809 0.0541 1.0000 Uiso R . . . . .
H251 H 0.3770 0.2747 0.5505 0.0533 1.0000 Uiso R . . . . .
H271 H 0.2486 0.2043 0.6859 0.0616 1.0000 Uiso R . . . . .
H291 H 0.2815 0.3533 0.5909 0.0562 1.0000 Uiso R . . . . .
H12 H 0.7846 0.7618 0.5933 0.0630 1.0000 Uiso R . . . . .
H22 H 0.7672 0.8181 0.5198 0.0711 1.0000 Uiso R . . . . .
H11 H 0.7240 0.7449 0.6291 0.0627 1.0000 Uiso R . . . . .
H21 H 0.7068 0.8008 0.5561 0.0713 1.0000 Uiso R . . . . .
F110 F 0.1765(3) 0.2335(3) 0.7167(4) 0.1058 0.719(9) Uani D . P 2 2 .
F111 F 0.2103(6) 0.2681(9) 0.7458(4) 0.0732 0.281(9) Uani D . P 2 1 .
F100 F 0.2333(3) 0.3252(4) 0.7277(4) 0.1048 0.719(9) Uani D . P 2 2 .
F101 F 0.2180(5) 0.3360(4) 0.6842(8) 0.0915 0.281(9) Uani D . P 2 1 .
F120 F 0.1572(3) 0.2473(6) 0.6618(6) 0.1015 0.281(9) Uani D . P 2 1 .
F121 F 0.1755(3) 0.2927(4) 0.6474(3) 0.0805 0.719(9) Uani D . P 2 2 .
F20 F 0.5126(4) 0.4212(5) 0.3010(3) 0.0997 0.687(13) Uani D . P 1 1 .
F21 F 0.5445(8) 0.4468(5) 0.3101(4) 0.0841 0.313(13) Uani D . P 1 2 .
F10 F 0.4974(5) 0.3543(5) 0.3045(3) 0.0819 0.313(13) Uani D . P 1 2 .
F11 F 0.5219(4) 0.3470(3) 0.3154(3) 0.1237 0.687(13) Uani D . P 1 1 .
F30 F 0.5943(2) 0.4318(3) 0.3318(2) 0.0625 0.687(13) Uani D . P 1 1 .
F31 F 0.5861(5) 0.3984(8) 0.3336(3) 0.0828 0.313(13) Uani D . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.545(11)
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
F4 . C23 . 1.347(11) yes
F5 . C23 . 1.317(10) yes
F6 . C23 . 1.273(10) yes
F7 . C30 . 1.321(10) yes
F8 . C30 . 1.341(11) yes
F9 . C30 . 1.301(10) yes
C1 . C2 . 1.351(11) yes
C1 . Rh1 . 2.274(6) yes
C1 . H12 . 0.943 no
C1 . H11 . 0.966 no
C2 . Rh1 . 2.245(7) yes
C2 . H22 . 0.954 no
C2 . H21 . 0.970 no
C3 . C4 . 1.528(10) yes
C3 . C8 . 1.544(10) yes
C3 . P1 . 1.858(6) yes
C3 . H31 . 0.995 no
C4 . C5 . 1.526(11) yes
C4 . H41 . 0.975 no
C4 . H42 . 0.983 no
C5 . C6 . 1.541(13) yes
C5 . H51 . 0.979 no
C5 . H52 . 0.992 no
C6 . C7 . 1.524(12) yes
C6 . H61 . 0.981 no
C6 . H62 . 0.990 no
C7 . C8 . 1.505(10) yes
C7 . H71 . 0.962 no
C7 . H72 . 0.979 no
C8 . H81 . 0.963 no
C8 . H82 . 0.968 no
C9 . C10 . 1.543(9) yes
C9 . C14 . 1.531(8) yes
C9 . P1 . 1.846(6) yes
C9 . H91 . 0.986 no
C10 . C11 . 1.548(10) yes
C10 . H101 . 0.970 no
C10 . H102 . 0.969 no
C11 . C12 . 1.524(12) yes
C11 . H111 . 0.979 no
C11 . H112 . 0.958 no
C12 . C13 . 1.513(12) yes
C12 . H121 . 0.986 no
C12 . H122 . 0.976 no
C13 . C14 . 1.526(10) yes
C13 . H131 . 0.960 no
C13 . H132 . 0.966 no
C14 . H141 . 0.980 no
C14 . H142 . 0.991 no
C15 . C15 10_556 1.532(11) yes
C15 . P1 . 1.841(6) yes
C15 . H151 . 0.992 no
C15 . H152 . 1.001 no
C16 . C17 . 1.406(9) yes
C16 . C21 . 1.386(9) yes
C16 . B1 . 1.636(8) yes
C17 . C18 . 1.401(8) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.388(8) yes
C18 . C22 . 1.478(4) yes
C19 . C20 . 1.378(10) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.393(9) yes
C20 . C23 . 1.507(10) yes
C21 . H211 . 0.951 no
C22 . F20 . 1.312(5) yes
C22 . F11 . 1.303(5) yes
C22 . F30 . 1.324(5) yes
C22 . F21 . 1.312(6) yes
C22 . F10 . 1.311(6) yes
C22 . F31 . 1.307(6) yes
C24 . C25 . 1.386(8) yes
C24 . C29 . 1.403(9) yes
C24 . B1 . 1.661(8) yes
C25 . C26 . 1.370(9) yes
C25 . H251 . 0.920 no
C26 . C27 . 1.387(11) yes
C26 . C30 . 1.491(9) yes
C27 . C28 . 1.363(9) yes
C27 . H271 . 0.921 no
C28 . C29 . 1.395(9) yes
C28 . C31 . 1.461(4) yes
C29 . H291 . 0.935 no
C31 . F111 . 1.324(6) yes
C31 . F101 . 1.322(6) yes
C31 . F120 . 1.324(6) yes
C31 . F110 . 1.325(5) yes
C31 . F100 . 1.321(5) yes
C31 . F121 . 1.326(5) yes
Rh1 . P1 10_556 2.3142(16) yes
Rh1 . P1 . 2.3142(16) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . Rh1 . 71.4(4) yes
C2 . C1 . H12 . 119.8 no
Rh1 . C1 . H12 . 114.4 no
C2 . C1 . H11 . 117.9 no
Rh1 . C1 . H11 . 116.6 no
H12 . C1 . H11 . 111.3 no
C1 . C2 . Rh1 . 73.8(4) yes
C1 . C2 . H22 . 118.9 no
Rh1 . C2 . H22 . 114.2 no
C1 . C2 . H21 . 118.5 no
Rh1 . C2 . H21 . 117.1 no
H22 . C2 . H21 . 110.1 no
C4 . C3 . C8 . 111.9(6) yes
C4 . C3 . P1 . 112.4(5) yes
C8 . C3 . P1 . 109.0(4) yes
C4 . C3 . H31 . 107.2 no
C8 . C3 . H31 . 107.2 no
P1 . C3 . H31 . 109.1 no
C3 . C4 . C5 . 111.6(7) yes
C3 . C4 . H41 . 108.8 no
C5 . C4 . H41 . 106.4 no
C3 . C4 . H42 . 108.3 no
C5 . C4 . H42 . 111.5 no
H41 . C4 . H42 . 110.2 no
C4 . C5 . C6 . 110.5(7) yes
C4 . C5 . H51 . 110.4 no
C6 . C5 . H51 . 111.4 no
C4 . C5 . H52 . 105.6 no
C6 . C5 . H52 . 107.6 no
H51 . C5 . H52 . 111.2 no
C5 . C6 . C7 . 110.3(7) yes
C5 . C6 . H61 . 107.6 no
C7 . C6 . H61 . 108.7 no
C5 . C6 . H62 . 109.4 no
C7 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 111.3 no
C6 . C7 . C8 . 110.5(7) yes
C6 . C7 . H71 . 110.9 no
C8 . C7 . H71 . 110.6 no
C6 . C7 . H72 . 109.2 no
C8 . C7 . H72 . 106.3 no
H71 . C7 . H72 . 109.1 no
C3 . C8 . C7 . 113.8(6) yes
C3 . C8 . H81 . 109.2 no
C7 . C8 . H81 . 106.2 no
C3 . C8 . H82 . 107.7 no
C7 . C8 . H82 . 107.4 no
H81 . C8 . H82 . 112.7 no
C10 . C9 . C14 . 109.6(6) yes
C10 . C9 . P1 . 111.4(4) yes
C14 . C9 . P1 . 115.0(5) yes
C10 . C9 . H91 . 106.9 no
C14 . C9 . H91 . 107.6 no
P1 . C9 . H91 . 105.8 no
C9 . C10 . C11 . 110.6(6) yes
C9 . C10 . H101 . 109.1 no
C11 . C10 . H101 . 108.5 no
C9 . C10 . H102 . 108.0 no
C11 . C10 . H102 . 108.8 no
H101 . C10 . H102 . 111.7 no
C10 . C11 . C12 . 110.1(7) yes
C10 . C11 . H111 . 107.8 no
C12 . C11 . H111 . 110.0 no
C10 . C11 . H112 . 110.0 no
C12 . C11 . H112 . 110.7 no
H111 . C11 . H112 . 108.1 no
C11 . C12 . C13 . 111.2(7) yes
C11 . C12 . H121 . 106.8 no
C13 . C12 . H121 . 108.0 no
C11 . C12 . H122 . 110.4 no
C13 . C12 . H122 . 110.3 no
H121 . C12 . H122 . 109.9 no
C12 . C13 . C14 . 111.7(7) yes
C12 . C13 . H131 . 109.0 no
C14 . C13 . H131 . 107.1 no
C12 . C13 . H132 . 108.1 no
C14 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 111.7 no
C9 . C14 . C13 . 110.7(6) yes
C9 . C14 . H141 . 110.0 no
C13 . C14 . H141 . 112.0 no
C9 . C14 . H142 . 106.2 no
C13 . C14 . H142 . 107.8 no
H141 . C14 . H142 . 110.0 no
C15 10_556 C15 . P1 . 111.7(3) yes
C15 10_556 C15 . H151 . 110.6 no
P1 . C15 . H151 . 107.1 no
C15 10_556 C15 . H152 . 109.6 no
P1 . C15 . H152 . 108.9 no
H151 . C15 . H152 . 108.9 no
C17 . C16 . C21 . 116.0(6) yes
C17 . C16 . B1 . 122.5(5) yes
C21 . C16 . B1 . 121.3(5) yes
C16 . C17 . C18 . 121.6(6) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 118.5 no
C17 . C18 . C19 . 120.7(5) yes
C17 . C18 . C22 . 116.9(4) yes
C19 . C18 . C22 . 122.4(4) yes
C18 . C19 . C20 . 118.1(5) yes
C18 . C19 . H191 . 122.3 no
C20 . C19 . H191 . 119.5 no
C19 . C20 . C21 . 120.9(6) yes
C19 . C20 . C23 . 118.5(6) yes
C21 . C20 . C23 . 120.5(7) yes
C20 . C21 . C16 . 122.5(6) yes
C20 . C21 . H211 . 118.1 no
C16 . C21 . H211 . 119.3 no
C18 . C22 . F20 . 113.92(5) yes
C18 . C22 . F11 . 113.88(5) yes
F20 . C22 . F11 . 104.71(5) yes
C18 . C22 . F30 . 113.93(5) yes
F20 . C22 . F30 . 104.69(5) yes
F11 . C22 . F30 . 104.68(5) yes
C18 . C22 . F21 . 113.88(5) yes
C18 . C22 . F10 . 113.90(5) yes
F21 . C22 . F10 . 104.68(5) yes
C18 . C22 . F31 . 113.93(5) yes
F21 . C22 . F31 . 104.70(5) yes
F10 . C22 . F31 . 104.72(5) yes
C20 . C23 . F4 . 110.4(7) yes
C20 . C23 . F5 . 111.6(7) yes
F4 . C23 . F5 . 102.9(7) yes
C20 . C23 . F6 . 114.6(7) yes
F4 . C23 . F6 . 107.5(8) yes
F5 . C23 . F6 . 109.0(8) yes
C25 . C24 . C29 . 116.7(6) yes
C25 . C24 . B1 . 120.9(5) yes
C29 . C24 . B1 . 122.0(5) yes
C24 . C25 . C26 . 122.2(6) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 118.7 no
C25 . C26 . C27 . 120.5(6) yes
C25 . C26 . C30 . 119.2(7) yes
C27 . C26 . C30 . 120.3(7) yes
C26 . C27 . C28 . 118.8(6) yes
C26 . C27 . H271 . 121.0 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 120.9(5) yes
C27 . C28 . C31 . 120.8(5) yes
C29 . C28 . C31 . 118.2(4) yes
C24 . C29 . C28 . 120.8(6) yes
C24 . C29 . H291 . 118.9 no
C28 . C29 . H291 . 120.3 no
C26 . C30 . F8 . 111.7(7) yes
C26 . C30 . F7 . 111.4(7) yes
F8 . C30 . F7 . 102.9(8) yes
C26 . C30 . F9 . 115.6(7) yes
F8 . C30 . F9 . 107.8(8) yes
F7 . C30 . F9 . 106.6(7) yes
C28 . C31 . F111 . 114.61(5) yes
C28 . C31 . F101 . 114.63(5) yes
F111 . C31 . F101 . 103.86(5) yes
C28 . C31 . F120 . 114.62(5) yes
F111 . C31 . F120 . 103.86(5) yes
F101 . C31 . F120 . 103.87(5) yes
C28 . C31 . F110 . 114.63(5) yes
C28 . C31 . F100 . 114.61(5) yes
F110 . C31 . F100 . 103.89(5) yes
C28 . C31 . F121 . 114.61(5) yes
F110 . C31 . F121 . 103.87(5) yes
F100 . C31 . F121 . 103.86(5) yes
C1 10_556 Rh1 . C1 . 104.1(4) yes
C1 10_556 Rh1 . C2 10_556 34.8(3) yes
C1 . Rh1 . C2 10_556 84.2(3) yes
C1 10_556 Rh1 . C2 . 84.2(3) yes
C1 . Rh1 . C2 . 34.8(3) yes
C2 10_556 Rh1 . C2 . 82.8(4) yes
C1 10_556 Rh1 . P1 10_556 86.72(19) yes
C1 . Rh1 . P1 10_556 165.60(19) yes
C2 10_556 Rh1 . P1 10_556 100.3(2) yes
C2 . Rh1 . P1 10_556 158.8(2) yes
C1 10_556 Rh1 . P1 . 165.60(19) yes
C1 . Rh1 . P1 . 86.72(19) yes
C2 10_556 Rh1 . P1 . 158.8(2) yes
C2 . Rh1 . P1 . 100.3(2) yes
P1 10_556 Rh1 . P1 . 84.30(8) yes
C3 . P1 . C9 . 105.6(3) yes
C3 . P1 . C15 . 104.9(3) yes
C9 . P1 . C15 . 102.2(3) yes
C3 . P1 . Rh1 . 115.1(2) yes
C9 . P1 . Rh1 . 117.5(2) yes
C15 . P1 . Rh1 . 110.1(2) yes
C24 . B1 . C24 10_556 101.0(7) yes
C24 . B1 . C16 10_556 113.0(3) yes
C24 10_556 B1 . C16 10_556 112.0(3) yes
C24 . B1 . C16 . 112.0(3) yes
C24 10_556 B1 . C16 . 113.0(3) yes
C16 10_556 B1 . C16 . 106.0(7) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 25/01/16 at 11:50:50
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (  12,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  22,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'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) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 25/01/16 at 11:50:50
#
#LIST     16                                                                    
NO 
SAME C(28) C(31) F(101) F(111) F(120) AND 
CONT C(28) C(31) F(111) F(120) F(101) AND 
CONT C(28) C(31) F(120) F(101) F(111) AND 
CONT C(28) C(31) F(100) F(110) F(121) AND 
CONT C(28) C(31) F(110) F(121) F(100) AND 
CONT C(28) C(31) F(121) F(100) F(110) 
DELU 0.015 C(28) C(31) F(101) F(111) F(120) AND 
CONT C(28) C(31) F(111) F(120) F(101) AND 
CONT C(28) C(31) F(120) F(101) F(111) AND 
CONT C(28) C(31) F(100) F(110) F(121) AND 
CONT C(28) C(31) F(110) F(121) F(100) AND 
CONT C(28) C(31) F(121) F(100) F(110) 
SIMU 0.015 C(28) C(31) F(101) F(111) F(120) AND 
CONT C(28) C(31) F(111) F(120) F(101) AND 
CONT C(28) C(31) F(120) F(101) F(111) AND 
CONT C(28) C(31) F(100) F(110) F(121) AND 
CONT C(28) C(31) F(110) F(121) F(100) AND 
CONT C(28) C(31) F(121) F(100) F(110) 
SAME C(18) C(22) F(11) F(20) F(30) AND 
CONT C(18) C(22) F(20) F(30) F(11) AND 
CONT C(18) C(22) F(30) F(11) F(20) AND 
CONT C(18) C(22) F(10) F(21) F(31) AND 
CONT C(18) C(22) F(21) F(31) F(10) AND 
CONT C(18) C(22) F(31) F(10) F(21) 
DELU 0.015 C(18) C(22) F(11) F(20) F(30) AND 
CONT C(18) C(22) F(20) F(30) F(11) AND 
CONT C(18) C(22) F(30) F(11) F(20) AND 
CONT C(18) C(22) F(10) F(21) F(31) AND 
CONT C(18) C(22) F(21) F(31) F(10) AND 
CONT C(18) C(22) F(31) F(10) F(21) 
SIMU 0.015 C(18) C(22) F(11) F(20) F(30) AND 
CONT C(18) C(22) F(20) F(30) F(11) AND 
CONT C(18) C(22) F(30) F(11) F(20) AND 
CONT C(18) C(22) F(10) F(21) F(31) AND 
CONT C(18) C(22) F(21) F(31) F(10) AND 
CONT C(18) C(22) F(31) F(10) F(21) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1butene
_database_code_depnum_ccdc_archive 'CCDC 1539836'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
#======================================================

_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C32 H12 B F24, C30 H56 P2 Rh'
_chemical_formula_sum            'C62 H68 B F24 P2 Rh'
_chemical_formula_weight         1444.82
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.1979(10)
_cell_length_b                   17.1549(15)
_cell_length_c                   19.9732(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.310(6)
_cell_angle_gamma                90
_cell_volume                     6577.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.9850
_cell_measurement_theta_min      4.0590
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.824
_diffrn_reflns_theta_min         4.097
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -128.00 -36.00   1.00   10.00    --  -40.77-178.00 120.00   92
  2  ω    -12.00  32.00   1.00   10.00    --  -40.77  37.00 -60.00   44
  3  ω    -48.00  29.00   1.00   10.00    --  -40.77  37.00  90.00   77
  4  ω    -49.00 -21.00   1.00   10.00    --  -40.77  37.00   0.00   28
  5  ω   -123.00 -81.00   1.00   10.00    --  -40.77 178.00 -60.00   42
  6  ω     69.00 158.00   1.00   45.00    --  111.00  15.00 -90.00   89
  7  ω     47.00  77.00   1.00   45.00    --  111.00 -94.00 120.00   30
  8  ω     37.00  75.00   1.00   45.00    --  111.00 -30.00  90.00   38
  9  ω     50.00 121.00   1.00   45.00    --  111.00-125.00 -30.00   71
 10  ω     77.00 104.00   1.00   45.00    --  111.00 -94.00-180.00   27
 11  ω     82.00 108.00   1.00   45.00    --  111.00 -94.00  30.00   26
 12  ω     64.00 137.00   1.00   45.00    --  111.00 -61.00 -60.00   73
 13  ω     44.00  71.00   1.00   45.00    --  111.00 -94.00  30.00   27
 14  ω     83.00 169.00   1.00   45.00    --  111.00  61.00  90.00   86
 15  ω     35.00  60.00   1.00   45.00    --  111.00 -94.00  60.00   25
 16  ω     40.00  85.00   1.00   45.00    --  111.00 -30.00 120.00   45
 17  ω     69.00 100.00   1.00   45.00    --  111.00 -94.00  60.00   31
 18  ω     40.00  90.00   1.00   45.00    --  111.00 -45.00-180.00   50
 19  ω     42.00  90.00   1.00   45.00    --  111.00 -30.00-180.00   48
 20  ω    100.00 125.00   1.00   45.00    --  111.00 125.00 -90.00   25
 21  ω     48.00 109.00   1.00   45.00    --  111.00 -94.00 -30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5852
_reflns_number_total             6753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+59.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.04
 C32-F7 \\sim C32-F8 \\sim C32-F9 \\sim C32-F7A \\sim C32-F8A \\sim C32-F9A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F3A-F1A \\sim F3A-F2A \\sim F1A-F2A
 with sigma of 0.04
 C24-F1 \\sim C24-F2 \\sim C24-F3 \\sim C24-F3A \\sim C24-F1A \\sim C24-F2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C2 \\sim C3 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C32 \\sim F9 \\sim F7 \\sim F8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F9A \\sim C32 \\sim F7A \\sim F8A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C24 \\sim F1 \\sim F2 \\sim F3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C24 \\sim F3A \\sim F1A \\sim F2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C4, C2, C3, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, F3A, F1A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Fixed Sof: C3(0.5) H3(0.5) C2(0.5) H2(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C12(H12A,H12B), C6(H6A,H6B), C8(H8A,H8B), C15(H15A,H15B),
 C10(H10A,H10B), C14(H14A,H14B), C9(H9A,H9B), C7(H7A,H7B), C13(H13A,H13B),
 C17(H17A,H17B)
6.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C19(H19), C27(H27), C31(H31), C23(H23), C21(H21), C3(H3), C2(H2)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.5000 0.18759(5) 0.7500 0.0624(3) Uani 1 2 d S T P . .
P1 P 0.51726(8) 0.28322(12) 0.67640(8) 0.0575(4) Uani 1 1 d . . . . .
F1 F 0.5616(4) 0.4651(7) 0.4358(7) 0.089(3) Uani 0.70(3) 1 d D U . A 1
F2 F 0.6719(7) 0.4981(9) 0.4306(8) 0.128(5) Uani 0.70(3) 1 d D U . A 1
F10 F 0.5576(3) 0.0884(3) 0.5128(2) 0.0995(17) Uani 1 1 d . . . . .
F4 F 0.7547(4) 0.4849(4) 0.1994(4) 0.138(3) Uani 1 1 d . . . . .
F12 F 0.5919(4) 0.0170(4) 0.4364(3) 0.140(3) Uani 1 1 d . . . . .
F7 F 0.3202(8) 0.0456(11) 0.4324(7) 0.119(5) Uani 0.521(16) 1 d D U . B 1
F11 F 0.6322(3) 0.1324(5) 0.4488(4) 0.166(4) Uani 1 1 d . . . . .
F6 F 0.7373(5) 0.3784(6) 0.1492(5) 0.191(5) Uani 1 1 d . . . . .
C28 C 0.4007(3) 0.1198(4) 0.3710(3) 0.0572(15) Uani 1 1 d . . . . .
F3 F 0.6415(6) 0.3832(6) 0.4618(4) 0.098(3) Uani 0.70(3) 1 d D U . A 1
C16 C 0.6584(3) 0.3126(6) 0.7036(4) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.6560 0.2714 0.7382 0.101 Uiso 1 1 calc R . . . .
H16B H 0.6449 0.3626 0.7245 0.101 Uiso 1 1 calc R . . . .
C11 C 0.6083(3) 0.2935(5) 0.6473(4) 0.0636(18) Uani 1 1 d . . . . .
H11 H 0.6094 0.3380 0.6149 0.076 Uiso 1 1 calc R . . . .
C29 C 0.4525(3) 0.0936(4) 0.4133(3) 0.0588(16) Uani 1 1 d . . . . .
H29 H 0.4425 0.0574 0.4479 0.071 Uiso 1 1 calc R . . . .
F5 F 0.6721(5) 0.4721(6) 0.1314(4) 0.181(4) Uani 1 1 d . . . . .
C19 C 0.5710(3) 0.3564(4) 0.3317(4) 0.0586(16) Uani 1 1 d . . . . .
H19 H 0.5408 0.3392 0.3663 0.070 Uiso 1 1 calc R . . . .
C26 C 0.4818(3) 0.2045(3) 0.3118(3) 0.0429(12) Uani 1 1 d . . . . .
C18 C 0.5639(3) 0.3238(3) 0.2680(3) 0.0506(14) Uani 1 1 d . . . . .
C27 C 0.4153(3) 0.1736(3) 0.3215(3) 0.0478(13) Uani 1 1 d . . . . .
H27 H 0.3786 0.1903 0.2928 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4660(3) 0.2732(5) 0.5982(3) 0.0619(17) Uani 1 1 d . . . . .
H5 H 0.4830 0.2247 0.5758 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6308(4) 0.2220(7) 0.6105(7) 0.122(5) Uani 1 1 d . . . . .
H12A H 0.5996 0.2137 0.5715 0.147 Uiso 1 1 calc R . . . .
H12B H 0.6264 0.1762 0.6403 0.147 Uiso 1 1 calc R . . . .
C31 C 0.5338(3) 0.1750(3) 0.3546(3) 0.0476(13) Uani 1 1 d . . . . .
H31 H 0.5803 0.1927 0.3493 0.057 Uiso 1 1 calc R . . . .
F8 F 0.3097(6) 0.0497(10) 0.3255(6) 0.109(5) Uani 0.521(16) 1 d D U . B 1
C23 C 0.6092(3) 0.3523(4) 0.2199(4) 0.0626(17) Uani 1 1 d . . . . .
H23 H 0.6059 0.3325 0.1756 0.075 Uiso 1 1 calc R . . . .
C21 C 0.6648(4) 0.4397(4) 0.2979(5) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.6986 0.4785 0.3079 0.092 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.2630(6) 0.2500 0.049(2) Uani 1 2 d S T P . .
C6 C 0.3878(3) 0.2596(6) 0.6137(4) 0.076(2) Uani 1 1 d . . . . .
H6A H 0.3827 0.2166 0.6464 0.092 Uiso 1 1 calc R . . . .
H6B H 0.3673 0.3073 0.6333 0.092 Uiso 1 1 calc R . . . .
C30 C 0.5197(3) 0.1214(4) 0.4039(3) 0.0566(15) Uani 1 1 d . . . . .
C8 C 0.3584(4) 0.3030(6) 0.4962(4) 0.082(3) Uani 1 1 d . . . . .
H8A H 0.3358 0.2867 0.4538 0.098 Uiso 1 1 calc R . . . .
H8B H 0.3347 0.3507 0.5121 0.098 Uiso 1 1 calc R . . . .
C20 C 0.6204(3) 0.4129(4) 0.3465(4) 0.0665(19) Uani 1 1 d . . . . .
C15 C 0.7342(4) 0.3186(7) 0.6772(5) 0.096(3) Uani 1 1 d . . . . .
H15A H 0.7377 0.3628 0.6455 0.115 Uiso 1 1 calc R . . . .
H15B H 0.7664 0.3290 0.7151 0.115 Uiso 1 1 calc R . . . .
C10 C 0.4747(4) 0.3380(6) 0.5486(4) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.5248 0.3445 0.5385 0.088 Uiso 1 1 calc R . . . .
H10B H 0.4577 0.3873 0.5684 0.088 Uiso 1 1 calc R . . . .
C14 C 0.7552(4) 0.2450(6) 0.6429(5) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.7543 0.2013 0.6753 0.103 Uiso 1 1 calc R . . . .
H14B H 0.8032 0.2501 0.6258 0.103 Uiso 1 1 calc R . . . .
C22 C 0.6592(4) 0.4089(5) 0.2340(4) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.4344(4) 0.3216(6) 0.4830(4) 0.082(2) Uani 1 1 d . . . . .
H9A H 0.4374 0.3678 0.4534 0.098 Uiso 1 1 calc R . . . .
H9B H 0.4563 0.2772 0.4595 0.098 Uiso 1 1 calc R . . . .
C7 C 0.3495(4) 0.2387(6) 0.5480(4) 0.079(2) Uani 1 1 d . . . . .
H7A H 0.3683 0.1892 0.5301 0.095 Uiso 1 1 calc R . . . .
H7B H 0.2993 0.2311 0.5571 0.095 Uiso 1 1 calc R . . . .
C33 C 0.5767(4) 0.0916(6) 0.4499(5) 0.081(2) Uani 1 1 d . . . . .
C24 C 0.6253(4) 0.4434(5) 0.4161(5) 0.094(2) Uani 1 1 d D U . . .
C13 C 0.7063(4) 0.2282(8) 0.5862(6) 0.120(4) Uani 1 1 d . . . . .
H13A H 0.7199 0.1786 0.5644 0.144 Uiso 1 1 calc R . . . .
H13B H 0.7097 0.2702 0.5524 0.144 Uiso 1 1 calc R . . . .
C32 C 0.3288(4) 0.0880(5) 0.3788(3) 0.0769(18) Uani 1 1 d D U . . .
F9 F 0.2837(5) 0.1466(7) 0.3823(9) 0.105(4) Uani 0.521(16) 1 d D U . B 1
C25 C 0.7077(6) 0.4340(8) 0.1799(6) 0.110(4) Uani 1 1 d . . . . .
C17 C 0.4943(3) 0.3800(5) 0.7131(3) 0.0650(18) Uani 1 1 d . . . . .
H17A H 0.5233 0.4210 0.6924 0.078 Uiso 1 1 calc R . . . .
H17B H 0.4448 0.3919 0.7033 0.078 Uiso 1 1 calc R . . . .
C3 C 0.4991(13) 0.0847(10) 0.8188(13) 0.091(4) Uani 0.5 1 d . U . C -1
H3 H 0.4912 0.1075 0.8614 0.109 Uiso 0.5 1 calc R . . C -1
C2 C 0.4479(13) 0.0740(10) 0.7745(12) 0.095(4) Uani 0.5 1 d . U . C -1
H2 H 0.4008 0.0707 0.7884 0.114 Uiso 0.5 1 calc R . . C -1
C1 C 0.4671(15) 0.0671(13) 0.7012(13) 0.103(5) Uani 0.5 1 d . U . C -1
H1A H 0.4319 0.0936 0.6738 0.154 Uiso 0.5 1 calc GR . . C -1
H1B H 0.4692 0.0119 0.6887 0.154 Uiso 0.5 1 calc GR . . C -1
H1C H 0.5126 0.0913 0.6939 0.154 Uiso 0.5 1 calc GR . . C -1
C4 C 0.5759(14) 0.0565(13) 0.7956(14) 0.106(5) Uani 0.5 1 d . U . C -1
H4A H 0.5732 0.0031 0.7783 0.160 Uiso 0.5 1 calc GR . . C -1
H4B H 0.6078 0.0581 0.8341 0.160 Uiso 0.5 1 calc GR . . C -1
H4C H 0.5931 0.0913 0.7604 0.160 Uiso 0.5 1 calc GR . . C -1
F7A F 0.3252(6) 0.0112(6) 0.3671(10) 0.107(5) Uani 0.479(16) 1 d D U . B 2
F8A F 0.2794(5) 0.1186(10) 0.3419(8) 0.105(5) Uani 0.479(16) 1 d D U . B 2
F9A F 0.3043(7) 0.0934(11) 0.4401(5) 0.098(4) Uani 0.479(16) 1 d D U . B 2
F3A F 0.5730(12) 0.4628(19) 0.4582(13) 0.093(7) Uani 0.30(3) 1 d D U . A 2
F1A F 0.6508(10) 0.5185(8) 0.4030(11) 0.081(5) Uani 0.30(3) 1 d D U . A 2
F2A F 0.6738(15) 0.4073(16) 0.4508(13) 0.115(7) Uani 0.30(3) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.229(2) 2_656 ?
Rh1 P1 2.229(2) . ?
Rh1 C3 2.24(2) . ?
Rh1 C2 2.246(18) . ?
Rh1 C1 2.37(2) . ?
Rh1 C4 2.83(2) . ?
P1 C11 1.853(7) . ?
P1 C5 1.848(6) . ?
P1 C17 1.868(8) . ?
F1 C24 1.341(10) . ?
F2 C24 1.327(9) . ?
F10 C33 1.313(10) . ?
F4 C25 1.313(10) . ?
F12 C33 1.341(11) . ?
F7 C32 1.306(10) . ?
F11 C33 1.275(10) . ?
F6 C25 1.271(16) . ?
C28 C29 1.376(9) . ?
C28 C27 1.383(9) . ?
C28 C32 1.494(9) . ?
F3 C24 1.410(11) . ?
C16 C11 1.512(9) . ?
C16 C15 1.554(11) . ?
C11 C12 1.496(12) . ?
C29 C30 1.389(9) . ?
F5 C25 1.351(13) . ?
C19 C18 1.395(9) . ?
C19 C20 1.387(9) . ?
C26 C27 1.396(8) . ?
C26 C31 1.405(8) . ?
C26 B1 1.630(9) . ?
C18 C23 1.389(9) . ?
C18 B1 1.649(9) . ?
C5 C6 1.553(9) . ?
C5 C10 1.499(11) . ?
C12 C13 1.534(11) . ?
C31 C30 1.376(9) . ?
F8 C32 1.302(10) . ?
C23 C22 1.393(9) . ?
C21 C20 1.375(12) . ?
C21 C22 1.383(12) . ?
B1 C26 1.630(9) 2_655 ?
B1 C18 1.649(9) 2_655 ?
C6 C7 1.543(10) . ?
C30 C33 1.514(10) . ?
C8 C9 1.518(11) . ?
C8 C7 1.521(12) . ?
C20 C24 1.489(12) . ?
C15 C14 1.494(13) . ?
C10 C9 1.544(10) . ?
C14 C13 1.496(13) . ?
C22 C25 1.495(14) . ?
C24 F3A 1.356(14) . ?
C24 F1A 1.405(13) . ?
C24 F2A 1.312(13) . ?
C32 F9 1.329(11) . ?
C32 F7A 1.340(11) . ?
C32 F8A 1.308(10) . ?
C32 F9A 1.317(10) . ?
C17 C17 1.487(14) 2_656 ?
C3 C2 1.33(3) . ?
C3 C4 1.62(3) . ?
C2 C1 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P1 85.21(10) 2_656 . ?
P1 Rh1 C3 171.0(6) . . ?
P1 Rh1 C3 100.0(6) 2_656 . ?
P1 Rh1 C2 115.3(6) 2_656 . ?
P1 Rh1 C2 148.3(7) . . ?
P1 Rh1 C1 114.3(6) . . ?
P1 Rh1 C1 150.8(7) 2_656 . ?
P1 Rh1 C4 136.0(5) . . ?
P1 Rh1 C4 116.8(6) 2_656 . ?
C3 Rh1 C2 34.6(8) . . ?
C3 Rh1 C1 64.0(8) . . ?
C3 Rh1 C4 34.9(7) . . ?
C2 Rh1 C1 38.2(8) . . ?
C2 Rh1 C4 57.9(8) . . ?
C1 Rh1 C4 64.8(8) . . ?
C11 P1 Rh1 114.9(3) . . ?
C11 P1 C17 105.3(3) . . ?
C5 P1 Rh1 114.1(3) . . ?
C5 P1 C11 104.0(3) . . ?
C5 P1 C17 106.8(3) . . ?
C17 P1 Rh1 111.0(2) . . ?
C29 C28 C27 120.6(6) . . ?
C29 C28 C32 118.8(6) . . ?
C27 C28 C32 120.6(6) . . ?
C11 C16 C15 110.9(7) . . ?
C16 C11 P1 112.6(5) . . ?
C12 C11 P1 110.6(5) . . ?
C12 C11 C16 111.0(7) . . ?
C28 C29 C30 118.2(6) . . ?
C20 C19 C18 122.4(7) . . ?
C27 C26 C31 115.3(5) . . ?
C27 C26 B1 122.6(4) . . ?
C31 C26 B1 121.8(4) . . ?
C19 C18 B1 121.4(5) . . ?
C23 C18 C19 115.7(6) . . ?
C23 C18 B1 122.6(5) . . ?
C28 C27 C26 122.7(5) . . ?
C6 C5 P1 110.9(5) . . ?
C10 C5 P1 115.4(5) . . ?
C10 C5 C6 110.7(6) . . ?
C11 C12 C13 112.0(8) . . ?
C30 C31 C26 122.3(5) . . ?
C18 C23 C22 122.5(7) . . ?
C20 C21 C22 118.5(7) . . ?
C26 B1 C26 104.0(7) . 2_655 ?
C26 B1 C18 113.1(3) . 2_655 ?
C26 B1 C18 112.7(3) . . ?
C26 B1 C18 112.7(3) 2_655 2_655 ?
C26 B1 C18 113.1(3) 2_655 . ?
C18 B1 C18 101.5(7) 2_655 . ?
C7 C6 C5 108.8(6) . . ?
C29 C30 C33 118.2(6) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 C33 121.0(6) . . ?
C9 C8 C7 112.5(7) . . ?
C19 C20 C24 118.9(7) . . ?
C21 C20 C19 120.7(7) . . ?
C21 C20 C24 120.4(6) . . ?
C14 C15 C16 110.7(8) . . ?
C5 C10 C9 111.7(7) . . ?
C15 C14 C13 110.0(8) . . ?
C23 C22 C25 119.0(8) . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 C25 120.7(7) . . ?
C8 C9 C10 111.6(7) . . ?
C8 C7 C6 110.8(7) . . ?
F10 C33 F12 102.3(7) . . ?
F10 C33 C30 112.9(7) . . ?
F12 C33 C30 111.0(8) . . ?
F11 C33 F10 106.1(8) . . ?
F11 C33 F12 109.8(9) . . ?
F11 C33 C30 114.0(7) . . ?
F1 C24 F3 102.3(9) . . ?
F1 C24 C20 108.6(9) . . ?
F2 C24 F1 110.7(10) . . ?
F2 C24 F3 103.4(9) . . ?
F2 C24 C20 119.5(9) . . ?
F3 C24 C20 111.1(7) . . ?
F3A C24 C20 128.5(15) . . ?
F3A C24 F1A 98.7(15) . . ?
F1A C24 C20 99.7(10) . . ?
F2A C24 C20 111.7(12) . . ?
F2A C24 F3A 108.3(15) . . ?
F2A C24 F1A 106.5(13) . . ?
C14 C13 C12 111.3(9) . . ?
F7 C32 C28 114.2(9) . . ?
F7 C32 F9 107.0(10) . . ?
F8 C32 F7 110.7(10) . . ?
F8 C32 C28 110.9(7) . . ?
F8 C32 F9 104.2(9) . . ?
F9 C32 C28 109.4(8) . . ?
F7A C32 C28 112.8(8) . . ?
F8A C32 C28 117.6(8) . . ?
F8A C32 F7A 105.1(10) . . ?
F8A C32 F9A 103.6(10) . . ?
F9A C32 C28 114.0(8) . . ?
F9A C32 F7A 102.3(10) . . ?
F4 C25 F5 103.7(10) . . ?
F4 C25 C22 114.0(10) . . ?
F6 C25 F4 109.5(12) . . ?
F6 C25 F5 104.1(12) . . ?
F6 C25 C22 114.5(10) . . ?
F5 C25 C22 110.1(10) . . ?
C17 C17 P1 110.8(3) 2_656 . ?
C2 C3 Rh1 73.1(12) . . ?
C2 C3 C4 116(2) . . ?
C4 C3 Rh1 92.9(13) . . ?
C3 C2 Rh1 72.4(12) . . ?
C3 C2 C1 118(2) . . ?
C1 C2 Rh1 75.3(12) . . ?
C2 C1 Rh1 66.5(12) . . ?
C3 C4 Rh1 52.2(10) . . ?

_olex2_date_sample_data_collection 2016-11-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

# start Validation Reply Form
_vrf_SHFSU01_1EthyleneOct        
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The origin of the shift is the disorder components
swapping ellipsoid shapes.  This can be removed by removing 
the disorder model, but this results in an elevated R factor.
As such it was deemed better to retain the high shift.
;
_vrf_PLAT027_1EthyleneOct        
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.43 Degree
RESPONSE: As noted in the manuscript the sequential single-crystal
to single-crystal transformation causes a loss in data quality.
Because of this no detailed discussion of bond lengths is taken.
;
_vrf_PLAT029_1EthyleneOct        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.912 Note  
RESPONSE: As noted in the manuscript the sequential single-crystal
to single-crystal transformation causes a loss in data quality.
Because of this no detailed discussion of bond lengths is taken.
;
_vrf_PLAT080_1EthyleneOct        
;
PROBLEM: Maximum Shift/Error ............................       4.74 Why ? 
RESPONSE: The origin of the shift is the disorder components
swapping ellipsoid shapes.  This can be removed by removing 
the disorder model, but this results in an elevated R factor.
As such it was deemed better to retain the high shift.
;
_vrf_PLAT602_1EthyleneHex        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The structure is porous. This is noted in the
manuscript.  Though likely occupied by solvent no significant
region of electron density is observed.
;
_vrf_PLAT027_1propene            
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      45.21 Degree
RESPONSE: As noted in the manuscript the sequential single-crystal
to single-crystal transformation causes a loss in data quality.
Because of this no detailed discussion of bond lengths is taken.
;
# end Validation Reply Form






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

data_1bispropene
_database_code_depnum_ccdc_archive 'CCDC 1539834'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
#=========================================================

_audit_creation_date             2017-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            .
_chemical_name_systematic        .
_chemical_formula_moiety         'C32 H12 B F24, C32 H60 P2 Rh'
_chemical_formula_sum            'C64 H72 B F24 P2 Rh'
_chemical_formula_weight         1472.87
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'Rh1 B1 F24 P2 C64 H72'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4908(4)
_cell_length_b                   14.2693(4)
_cell_length_c                   18.1051(4)
_cell_angle_alpha                98.549(2)
_cell_angle_beta                 102.097(2)
_cell_angle_gamma                94.411(2)
_cell_volume                     3348.94(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15864
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.2720
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   .
_shelx_estimated_absorpt_T_min   .
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.225
_diffrn_reflns_theta_min         3.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -11.00   1.00    1.00    --  -41.65  37.00 -60.00   25
  2  ω    -46.00  30.00   1.00    1.00    --  -41.65  37.00-120.00   76
  3  ω    -48.00  15.00   1.00    1.00    --  -41.65  37.00-180.00   63
  4  ω    -66.00  29.00   1.00    1.00    --  -41.65  57.00  90.00   95
  5  ω     54.00  96.00   1.00    1.00    --   41.65-125.00-120.00   42
  6  ω   -109.00 -18.00   1.00    1.00    --  -41.65 -57.00 -60.00   91
  7  ω     52.00 104.00   1.00    2.00    --  111.00 -77.00-150.00   52
  8  ω    116.00 141.00   1.00    2.00    --  111.00 -77.00-150.00   25
  9  ω    130.00 155.00   1.00    2.00    --  111.00 -15.00-120.00   25
 10  ω    102.00 140.00   1.00    2.00    --  111.00 -77.00 -30.00   38
 11  ω     94.00 121.00   1.00    2.00    --  111.00 -77.00 -90.00   27
 12  ω     94.00 120.00   1.00    2.00    --  111.00-125.00 -90.00   26
 13  ω     81.00 121.00   1.00    2.00    --  111.00-125.00 -30.00   40
 14  ω     72.00 121.00   1.00    2.00    --  111.00-125.00  60.00   49
 15  ω     61.00 114.00   1.00    2.00    --  111.00 -61.00  90.00   53
 16  ω     47.00  74.00   1.00    2.00    --  111.00 -30.00 -30.00   27
 17  ω     42.00  99.00   1.00    2.00    --  111.00 -45.00 -90.00   57
 18  ω     66.00 104.00   1.00    2.00    --  111.00 -94.00 -60.00   38
 19  ω     60.00  86.00   1.00    2.00    --  111.00 -30.00-150.00   26
 20  ω     70.00  97.00   1.00    2.00    --  111.00 -45.00-180.00   27
 21  ω     67.00 149.00   1.00    2.00    --  111.00  15.00-150.00   82
 22  ω     87.00 178.00   1.00    2.00    --  111.00  30.00 -90.00   91
 23  ω    101.00 158.00   1.00    2.00    --  111.00 125.00-180.00   57
 24  ω     40.00 125.00   1.00    2.00    --  111.00 -15.00-120.00   85
 25  ω     53.00 120.00   1.00    2.00    --  111.00-125.00-150.00   67
 26  ω     53.00  78.00   1.00    2.00    --  111.00 -77.00 -30.00   25
 27  ω     37.00  72.00   1.00    2.00    --  111.00 -77.00 -90.00   35
 28  ω     40.00  90.00   1.00    2.00    --  111.00 -45.00 -30.00   50
 29  ω     40.00  97.00   1.00    2.00    --  111.00 -45.00  90.00   57
 30  ω     49.00  81.00   1.00    2.00    --  111.00 -30.00 150.00   32
 31  ω     43.00  86.00   1.00    2.00    --  111.00 -94.00  90.00   43
 32  ω     44.00 116.00   1.00    2.00    --  111.00-125.00 150.00   72
 33  ω     36.00  65.00   1.00    2.00    --  111.00 -30.00  30.00   29
 34  ω     34.00  86.00   1.00    2.00    --  111.00 -94.00-150.00   52
 35  ω     41.00  97.00   1.00    2.00    --  111.00-125.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1102203000
_diffrn_orient_matrix_UB_12      -0.0255535000
_diffrn_orient_matrix_UB_13      0.0203133000
_diffrn_orient_matrix_UB_21      -0.0404716000
_diffrn_orient_matrix_UB_22      -0.1008828000
_diffrn_orient_matrix_UB_23      0.0084490000
_diffrn_orient_matrix_UB_31      -0.0050152000
_diffrn_orient_matrix_UB_32      -0.0352133000
_diffrn_orient_matrix_UB_33      -0.0855078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12456
_reflns_number_total             13869
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.248
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         13869
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+6.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-F3 \\sim F1-F2 \\sim F3-F2 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C39-F1 \\sim C39-F3 \\sim C39-F2 \\sim C39-F1A \\sim C39-F2A \\sim C39-F3A
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F5A-F6A \\sim F5A-F4A \\sim F6A-F4A
 with sigma of 0.04
 C37-C40 \\sim F4-C40 \\sim F5-C40 \\sim F6-C40 \\sim F5A-C40 \\sim F6A-C40
 with sigma of 0.02
 F9-F7 \\sim F9-F8 \\sim F7-F8 \\sim F9A-F7A \\sim F9A-F8A \\sim F7A-F8A
 with sigma of 0.04
 C47-F9 \\sim C47-C43 \\sim C47-F7 \\sim C47-F8 \\sim C47-F9A \\sim C47-F7A
\\sim C47-F8A
 with sigma of 0.02
 F12-F10 \\sim F12-F11 \\sim F10-F11 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
 with sigma of 0.04
 C48-F12 \\sim C48-F10 \\sim C48-F11 \\sim C48-F11A \\sim C48-F12A \\sim
C48-F10A
 with sigma of 0.02
 F16-F18 \\sim F16-F17 \\sim F18-F17 \\sim F16A-F17A \\sim F16A-F18A \\sim
F17A-F18A
 with sigma of 0.04
 C56-C53 \\sim C56-F16 \\sim C56-F18 \\sim C56-F17 \\sim C56-F16A \\sim
C56-F17A \\sim C56-F18A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C1A-C3A \\sim C1-C3
 with sigma of 0.04
 C5A-C4A \\sim C5-C4
 with sigma of 0.02
 C6A-C5A \\sim C6-C5
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C39 \\sim F3A \\sim F1A \\sim F2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C39 \\sim F1 \\sim F2 \\sim F3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C40 \\sim F6 \\sim F4 \\sim F5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C40 \\sim F5A \\sim F6A \\sim F4A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C47 \\sim F8 \\sim F9 \\sim F7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C47 \\sim F9A \\sim F7A \\sim F8A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C48 \\sim F11 \\sim F12 \\sim F10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C48 \\sim F11A \\sim F12A \\sim F10A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C56 \\sim F18 \\sim F17 \\sim F16: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C56 \\sim F16A \\sim F18A \\sim F17A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C1 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C1A \\sim C2A \\sim C3A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 C39, F1A, F3A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, F6, F4, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, F5A, F6A, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, F9A, F7A, F8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, F11, F12, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, F11A, F10A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, F18, F17, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, F16A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F9A)=Sof(F7A)=Sof(F8A)=1-FVAR(3)
 Sof(F9)=Sof(F7)=Sof(F8)=FVAR(3)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(4)
 Sof(F12)=Sof(F10)=Sof(F11)=FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(5)
 Sof(F16)=Sof(F18)=Sof(F17)=FVAR(5)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=1-FVAR(6)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C7(H7), C27(H27), C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C24(H24A,H24B), C10(H10A,H10B), C32(H32A,
 H32B), C19(H19A,H19B), C22(H22A,H22B), C12(H12A,H12B), C8(H8A,H8B), C25(H25A,
 H25B), C20(H20A,H20B), C23(H23A,H23B), C29(H29A,H29B), C11(H11A,H11B),
 C18(H18A,H18B), C9(H9A,H9B), C15(H15A,H15B), C30(H30A,H30B), C14(H14A,H14B),
 C17(H17A,H17B), C31(H31A,H31B), C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C62(H62), C60(H60), C50(H50), C58(H58), C38(H38), C42(H42),
 C36(H36), C44(H44), C54(H54), C34(H34), C52(H52), C5(H5), C2(H2), C2A(H2A),
 C5A(H5A)
6.d X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C4A(H4AA,H4AB), C1A(H1AA,H1AB)
6.e Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C6A(H6AA,H6AB,H6AC), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.20985(2) 0.21859(2) 0.85265(2) 0.03283(9) Uani 1 1 d . . . . .
P2 P 0.12887(6) 0.29466(5) 0.75680(4) 0.02718(16) Uani 1 1 d . . . . .
P1 P 0.22378(6) 0.10307(6) 0.75309(5) 0.03044(17) Uani 1 1 d . . . . .
F23 F 0.53254(18) 0.35330(15) 0.58196(14) 0.0482(5) Uani 1 1 d . . . . .
F24 F 0.3942(2) 0.36505(16) 0.50365(13) 0.0530(6) Uani 1 1 d . . . . .
F20 F 0.3742(2) 0.78463(19) 0.52467(17) 0.0606(7) Uani 1 1 d . . . . .
F19 F 0.2931(2) 0.7639(2) 0.61032(16) 0.0667(8) Uani 1 1 d . . . . .
F22 F 0.3934(2) 0.35768(16) 0.62083(16) 0.0607(7) Uani 1 1 d . . . . .
F21 F 0.2553(2) 0.67034(19) 0.50299(18) 0.0728(9) Uani 1 1 d . . . . .
F13 F 0.9751(2) 0.5692(2) 0.60759(16) 0.0710(8) Uani 1 1 d . . . . .
F15 F 0.8548(2) 0.5324(2) 0.5079(2) 0.0834(11) Uani 1 1 d . . . . .
F14 F 0.9745(2) 0.6381(2) 0.51211(18) 0.0713(8) Uani 1 1 d . . . . .
C46 C 0.5665(2) 0.7907(2) 0.81984(19) 0.0306(6) Uani 1 1 d . . . . .
H46 H 0.5168 0.7385 0.8038 0.037 Uiso 1 1 calc R . . . .
C62 C 0.5523(2) 0.5436(2) 0.65050(17) 0.0282(6) Uani 1 1 d . . . . .
H62 H 0.6003 0.5051 0.6702 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6552(2) 0.7876(2) 0.79189(17) 0.0289(6) Uani 1 1 d . . . . .
C33 C 0.7297(2) 0.6257(2) 0.79248(17) 0.0278(6) Uani 1 1 d . . . . .
C51 C 0.8549(2) 0.6778(2) 0.58707(18) 0.0322(6) Uani 1 1 d . . . . .
C60 C 0.3924(2) 0.5561(2) 0.56419(18) 0.0309(6) Uani 1 1 d . . . . .
H60 H 0.3345 0.5279 0.5278 0.037 Uiso 1 1 calc R . . . .
C50 C 0.8032(2) 0.6578(2) 0.64304(17) 0.0287(6) Uani 1 1 d . . . . .
H50 H 0.8068 0.5989 0.6590 0.034 Uiso 1 1 calc R . . . .
C58 C 0.4953(2) 0.6957(2) 0.64318(17) 0.0288(6) Uani 1 1 d . . . . .
H58 H 0.5042 0.7616 0.6582 0.035 Uiso 1 1 calc R . . . .
C59 C 0.4088(2) 0.6542(2) 0.58836(17) 0.0297(6) Uani 1 1 d . . . . .
C38 C 0.6725(3) 0.5606(2) 0.82234(18) 0.0321(6) Uani 1 1 d . . . . .
H38 H 0.6018 0.5540 0.8067 0.039 Uiso 1 1 calc R . . . .
C21 C 0.1845(2) 0.4194(2) 0.76400(18) 0.0295(6) Uani 1 1 d . . . . .
H21 H 0.1448 0.4596 0.7927 0.035 Uiso 1 1 calc R . . . .
C57 C 0.5695(2) 0.6421(2) 0.67644(17) 0.0275(6) Uani 1 1 d . . . . .
C42 C 0.7294(3) 0.8663(2) 0.82196(18) 0.0323(6) Uani 1 1 d . . . . .
H42 H 0.7915 0.8669 0.8073 0.039 Uiso 1 1 calc R . . . .
C36 C 0.8230(3) 0.5137(3) 0.89974(19) 0.0371(7) Uani 1 1 d . . . . .
H36 H 0.8538 0.4762 0.9339 0.044 Uiso 1 1 calc R . . . .
F9 F 0.8686(7) 1.0273(7) 0.8677(6) 0.092(3) Uani 0.635(13) 1 d D U P A 1
C61 C 0.4656(2) 0.5015(2) 0.59618(18) 0.0299(6) Uani 1 1 d . . . . .
C44 C 0.6216(3) 0.9449(2) 0.89710(19) 0.0376(7) Uani 1 1 d . . . . .
H44 H 0.6097 0.9967 0.9305 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1745(2) -0.0187(2) 0.76186(19) 0.0312(6) Uani 1 1 d . . . . .
H7 H 0.2322 -0.0459 0.7903 0.037 Uiso 1 1 calc R . . . .
C49 C 0.7461(2) 0.7232(2) 0.67599(17) 0.0280(6) Uani 1 1 d . . . . .
C54 C 0.7431(3) 0.8098(2) 0.64846(18) 0.0325(6) Uani 1 1 d . . . . .
H54 H 0.7047 0.8548 0.6679 0.039 Uiso 1 1 calc R . . . .
C34 C 0.8351(3) 0.6341(2) 0.82012(18) 0.0327(7) Uani 1 1 d . . . . .
H34 H 0.8760 0.6778 0.8031 0.039 Uiso 1 1 calc R . . . .
C63 C 0.3331(3) 0.7176(3) 0.5565(2) 0.0380(7) Uani 1 1 d . . . . .
C45 C 0.5486(3) 0.8667(3) 0.86983(18) 0.0347(7) Uani 1 1 d . . . . .
C52 C 0.8518(3) 0.7649(3) 0.56173(19) 0.0368(7) Uani 1 1 d . . . . .
H52 H 0.8867 0.7784 0.5247 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1777(3) 0.4550(2) 0.6874(2) 0.0346(7) Uani 1 1 d . . . . .
H26A H 0.2220 0.4222 0.6590 0.041 Uiso 1 1 calc R . . . .
H26B H 0.1083 0.4411 0.6570 0.041 Uiso 1 1 calc R . . . .
C53 C 0.7951(3) 0.8314(3) 0.59306(19) 0.0380(7) Uani 1 1 d D . . . .
C28 C -0.0600(3) 0.3649(3) 0.6939(2) 0.0402(8) Uani 1 1 d . . . . .
H28A H -0.0553 0.3388 0.6423 0.048 Uiso 1 1 calc R . . . .
H28B H -0.0241 0.4287 0.7070 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8812(3) 0.5794(3) 0.87242(18) 0.0342(7) Uani 1 1 d . . . . .
C27 C -0.0091(3) 0.3032(2) 0.7493(2) 0.0349(7) Uani 1 1 d . . . . .
H27 H -0.0158 0.3325 0.8003 0.042 Uiso 1 1 calc R . . . .
C24 C 0.3176(3) 0.5872(3) 0.7508(2) 0.0412(8) Uani 1 1 d . . . . .
H24A H 0.3336 0.6560 0.7625 0.049 Uiso 1 1 calc R . . . .
H24B H 0.3654 0.5616 0.7220 0.049 Uiso 1 1 calc R . . . .
C10 C 0.0367(3) -0.1927(3) 0.7516(2) 0.0422(8) Uani 1 1 d . . . . .
H10A H 0.0291 -0.2563 0.7642 0.051 Uiso 1 1 calc R . . . .
H10B H -0.0291 -0.1804 0.7233 0.051 Uiso 1 1 calc R . . . .
C32 C -0.0688(3) 0.2035(3) 0.7329(2) 0.0424(8) Uani 1 1 d . . . . .
H32A H -0.0371 0.1655 0.7695 0.051 Uiso 1 1 calc R . . . .
H32B H -0.0669 0.1720 0.6820 0.051 Uiso 1 1 calc R . . . .
C64 C 0.4468(3) 0.3952(2) 0.5755(2) 0.0354(7) Uani 1 1 d . . . . .
C55 C 0.9140(3) 0.6043(3) 0.5539(2) 0.0380(7) Uani 1 1 d . . . . .
C19 C 0.1440(3) 0.1259(2) 0.66340(19) 0.0378(7) Uani 1 1 d . . . . .
H19A H 0.1704 0.0975 0.6204 0.045 Uiso 1 1 calc R . . . .
H19B H 0.0750 0.0963 0.6573 0.045 Uiso 1 1 calc R . . . .
C37 C 0.7177(3) 0.5054(2) 0.87465(19) 0.0353(7) Uani 1 1 d D . . . .
C22 C 0.2958(3) 0.4398(3) 0.8097(2) 0.0375(7) Uani 1 1 d . . . . .
H22A H 0.3020 0.4164 0.8579 0.045 Uiso 1 1 calc R . . . .
H22B H 0.3396 0.4068 0.7809 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1351(3) -0.0875(3) 0.6857(2) 0.0384(7) Uani 1 1 d . . . . .
H12A H 0.0731 -0.0677 0.6575 0.046 Uiso 1 1 calc R . . . .
H12B H 0.1857 -0.0865 0.6548 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7127(3) 0.9438(2) 0.87319(19) 0.0369(7) Uani 1 1 d D . . . .
C8 C 0.0922(3) -0.0198(3) 0.8087(2) 0.0416(8) Uani 1 1 d . . . . .
H8A H 0.1154 0.0243 0.8566 0.050 Uiso 1 1 calc R . . . .
H8B H 0.0305 0.0005 0.7804 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2097(3) 0.5626(2) 0.7019(2) 0.0394(8) Uani 1 1 d . . . . .
H25A H 0.2061 0.5844 0.6532 0.047 Uiso 1 1 calc R . . . .
H25B H 0.1627 0.5953 0.7276 0.047 Uiso 1 1 calc R . . . .
F12 F 0.4138(4) 0.7746(3) 0.9019(4) 0.0724(18) Uani 0.603(9) 1 d D U P B 1
C20 C 0.1424(3) 0.2328(2) 0.66318(19) 0.0374(7) Uani 1 1 d . . . . .
H20A H 0.0859 0.2432 0.6234 0.045 Uiso 1 1 calc R . . . .
H20B H 0.2051 0.2588 0.6520 0.045 Uiso 1 1 calc R . . . .
C23 C 0.3298(3) 0.5471(3) 0.8253(2) 0.0424(8) Uani 1 1 d . . . . .
H23A H 0.2893 0.5795 0.8574 0.051 Uiso 1 1 calc R . . . .
H23B H 0.4007 0.5589 0.8527 0.051 Uiso 1 1 calc R . . . .
F4 F 0.5867(9) 0.3819(7) 0.8491(5) 0.108(4) Uani 0.548(11) 1 d D U P C 1
F1 F 1.0313(6) 0.6520(8) 0.9564(6) 0.116(4) Uani 0.527(9) 1 d D U P D 1
F10 F 0.3772(6) 0.8878(9) 0.8452(6) 0.127(4) Uani 0.603(9) 1 d D U P B 1
C29 C -0.1724(3) 0.3702(3) 0.6962(3) 0.0444(8) Uani 1 1 d . . . . .
H29A H -0.1768 0.4044 0.7457 0.053 Uiso 1 1 calc R . . . .
H29B H -0.2036 0.4053 0.6572 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4496(3) 0.8649(3) 0.8941(2) 0.0512(9) Uani 1 1 d D U . . .
C11 C 0.1137(3) -0.1885(3) 0.7019(2) 0.0421(8) Uani 1 1 d . . . . .
H11A H 0.0880 -0.2318 0.6538 0.051 Uiso 1 1 calc R . . . .
H11B H 0.1768 -0.2092 0.7275 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3541(3) 0.0912(3) 0.7387(3) 0.0491(9) Uani 1 1 d . . . . .
H13 H 0.3955 0.0870 0.7893 0.059 Uiso 1 1 calc R . . . .
B01S B 0.6766(3) 0.6947(2) 0.73482(19) 0.0279(7) Uani 1 1 d . . . . .
C39 C 0.9946(3) 0.5898(3) 0.8995(2) 0.0488(9) Uani 1 1 d D U . . .
F11 F 0.4551(5) 0.9082(6) 0.9628(4) 0.090(3) Uani 0.603(9) 1 d D U P B 1
C18 C 0.3989(3) 0.1836(3) 0.7173(3) 0.0570(11) Uani 1 1 d . . . . .
H18A H 0.3616 0.1912 0.6669 0.068 Uiso 1 1 calc R . . . .
H18B H 0.3909 0.2380 0.7538 0.068 Uiso 1 1 calc R . . . .
F7 F 0.8257(8) 1.0392(6) 0.9766(3) 0.101(3) Uani 0.635(13) 1 d D U P A 1
C9 C 0.0694(3) -0.1203(3) 0.8250(2) 0.0452(8) Uani 1 1 d . . . . .
H9A H 0.1299 -0.1382 0.8568 0.054 Uiso 1 1 calc R . . . .
H9B H 0.0157 -0.1208 0.8532 0.054 Uiso 1 1 calc R . . . .
C56 C 0.7909(4) 0.9250(3) 0.5682(2) 0.0556(10) Uani 1 1 d D U . . .
C40 C 0.6535(3) 0.4367(3) 0.9034(2) 0.0536(10) Uani 1 1 d D U . . .
C15 C 0.4851(3) 0.0027(3) 0.6850(3) 0.0547(11) Uani 1 1 d . . . . .
H15A H 0.5226 -0.0060 0.7349 0.066 Uiso 1 1 calc R . . . .
H15B H 0.4924 -0.0510 0.6476 0.066 Uiso 1 1 calc R . . . .
F16 F 0.7775(10) 0.9947(4) 0.6171(4) 0.113(4) Uani 0.639(10) 1 d D U P E 1
C30 C -0.2307(3) 0.2710(3) 0.6827(3) 0.0555(11) Uani 1 1 d . . . . .
H30A H -0.3000 0.2768 0.6885 0.067 Uiso 1 1 calc R . . . .
H30B H -0.2340 0.2399 0.6307 0.067 Uiso 1 1 calc R . . . .
C1 C 0.162(2) 0.3305(13) 0.936(2) 0.052(5) Uani 0.544(10) 1 d D U P F 1
H1A H 0.2097 0.3521 0.9817 0.063 Uiso 0.544(10) 1 calc R . P F 1
H1B H 0.1568 0.3660 0.8962 0.063 Uiso 0.544(10) 1 calc R . P F 1
F3 F 1.0295(6) 0.5080(6) 0.9189(5) 0.085(2) Uani 0.527(9) 1 d D U P D 1
C14 C 0.3717(3) 0.0058(3) 0.6860(3) 0.0565(11) Uani 1 1 d . . . . .
H14A H 0.3332 0.0068 0.6345 0.068 Uiso 1 1 calc R . . . .
H14B H 0.3465 -0.0516 0.7021 0.068 Uiso 1 1 calc R . . . .
F8 F 0.7526(6) 1.1096(4) 0.8928(6) 0.094(2) Uani 0.635(13) 1 d D U P A 1
F18 F 0.7213(6) 0.9205(6) 0.5035(5) 0.109(3) Uani 0.639(10) 1 d D U P E 1
C47 C 0.7926(4) 1.0251(3) 0.9030(2) 0.0574(10) Uani 1 1 d D U . . .
C4 C 0.3085(19) 0.1230(12) 0.9211(14) 0.055(4) Uani 0.544(10) 1 d D U P F 1
H4A H 0.3406 0.0890 0.8867 0.066 Uiso 0.544(10) 1 calc R . P F 1
H4B H 0.2525 0.0937 0.9346 0.066 Uiso 0.544(10) 1 calc R . P F 1
F5 F 0.5935(8) 0.4835(5) 0.9440(6) 0.102(3) Uani 0.548(11) 1 d D U P C 1
F17 F 0.8748(5) 0.9536(4) 0.5435(5) 0.087(2) Uani 0.639(10) 1 d D U P E 1
C17 C 0.5115(4) 0.1812(4) 0.7170(4) 0.0778(17) Uani 1 1 d . . . . .
H17A H 0.5365 0.2386 0.7007 0.093 Uiso 1 1 calc R . . . .
H17B H 0.5496 0.1807 0.7687 0.093 Uiso 1 1 calc R . . . .
C31 C -0.1802(3) 0.2106(3) 0.7384(3) 0.0566(11) Uani 1 1 d . . . . .
H31A H -0.2172 0.1472 0.7270 0.068 Uiso 1 1 calc R . . . .
H31B H -0.1823 0.2386 0.7901 0.068 Uiso 1 1 calc R . . . .
C16 C 0.5299(4) 0.0954(4) 0.6647(4) 0.0707(15) Uani 1 1 d . . . . .
H16A H 0.6027 0.0944 0.6690 0.085 Uiso 1 1 calc R . . . .
H16B H 0.4988 0.0997 0.6121 0.085 Uiso 1 1 calc R . . . .
F2 F 1.0411(4) 0.5968(7) 0.8415(4) 0.075(3) Uani 0.527(9) 1 d D U P D 1
F6 F 0.7018(6) 0.3863(9) 0.9487(7) 0.111(4) Uani 0.548(11) 1 d D U P C 1
C5 C 0.3437(9) 0.2160(8) 0.9518(7) 0.069(3) Uani 0.544(10) 1 d D U P F 1
H5 H 0.3116 0.2499 0.9862 0.083 Uiso 0.544(10) 1 calc R . P F 1
C2 C 0.1021(8) 0.2479(6) 0.9265(5) 0.048(2) Uani 0.544(10) 1 d D U P F 1
H2 H 0.0559 0.2290 0.8796 0.057 Uiso 0.544(10) 1 calc R . P F 1
C3A C 0.0490(11) 0.2008(9) 0.9487(9) 0.078(5) Uani 0.456(10) 1 d D U P F 2
H3AA H 0.0039 0.2165 0.9049 0.117 Uiso 0.456(10) 1 calc GR . P F 2
H3AB H 0.0206 0.2145 0.9930 0.117 Uiso 0.456(10) 1 calc GR . P F 2
H3AC H 0.0575 0.1342 0.9396 0.117 Uiso 0.456(10) 1 calc GR . P F 2
C6A C 0.4048(9) 0.3087(7) 0.9804(6) 0.060(3) Uani 0.456(10) 1 d D U P F 2
H6AA H 0.4052 0.3633 0.9553 0.090 Uiso 0.456(10) 1 calc GR . P F 2
H6AB H 0.4729 0.3030 1.0071 0.090 Uiso 0.456(10) 1 calc GR . P F 2
H6AC H 0.3616 0.3161 1.0164 0.090 Uiso 0.456(10) 1 calc GR . P F 2
F1A F 1.0397(4) 0.6744(6) 0.8909(5) 0.079(3) Uani 0.473(9) 1 d D U P D 2
F2A F 1.0378(7) 0.5199(8) 0.8772(7) 0.107(4) Uani 0.473(9) 1 d D U P D 2
F3A F 1.0232(6) 0.6025(7) 0.9765(3) 0.067(2) Uani 0.473(9) 1 d D U P D 2
F5A F 0.6632(11) 0.4501(8) 0.9766(4) 0.095(4) Uani 0.452(11) 1 d D U P C 2
F6A F 0.6801(8) 0.3468(5) 0.8899(8) 0.091(3) Uani 0.452(11) 1 d D U P C 2
F4A F 0.5561(6) 0.4242(10) 0.8710(8) 0.095(4) Uani 0.452(11) 1 d D U P C 2
F9A F 0.8768(8) 0.9953(8) 0.9481(10) 0.101(4) Uani 0.365(13) 1 d D U P A 2
F7A F 0.7726(10) 1.0969(9) 0.9448(10) 0.107(5) Uani 0.365(13) 1 d D U P A 2
F8A F 0.8363(15) 1.0517(13) 0.8504(9) 0.092(5) Uani 0.365(13) 1 d D U P A 2
F11A F 0.4257(6) 0.9568(6) 0.9133(8) 0.088(3) Uani 0.397(9) 1 d D U P B 2
F12A F 0.4452(8) 0.8307(13) 0.9527(8) 0.115(5) Uani 0.397(9) 1 d D U P B 2
F10A F 0.3699(7) 0.8357(7) 0.8377(6) 0.074(3) Uani 0.397(9) 1 d D U P B 2
F16A F 0.7058(8) 0.9644(8) 0.5760(8) 0.079(3) Uani 0.361(10) 1 d D U P E 2
F17A F 0.8649(10) 0.9885(6) 0.6137(9) 0.103(5) Uani 0.361(10) 1 d D U P E 2
F18A F 0.7907(15) 0.9258(9) 0.4984(6) 0.104(5) Uani 0.361(10) 1 d D U P E 2
C2A C 0.1520(10) 0.2596(7) 0.9625(6) 0.056(3) Uani 0.456(10) 1 d D U P F 2
H2A H 0.2080 0.2398 0.9933 0.067 Uiso 0.456(10) 1 calc R . P F 2
C3 C 0.1030(10) 0.1836(7) 0.9852(5) 0.063(3) Uani 0.544(10) 1 d D U P F 1
H3A H 0.0826 0.1189 0.9598 0.094 Uiso 0.544(10) 1 calc GR . P F 1
H3B H 0.0564 0.2024 1.0167 0.094 Uiso 0.544(10) 1 calc GR . P F 1
H3C H 0.1706 0.1885 1.0167 0.094 Uiso 0.544(10) 1 calc GR . P F 1
C5A C 0.3651(9) 0.2206(8) 0.9219(6) 0.046(3) Uani 0.456(10) 1 d D U P F 2
H5A H 0.3780 0.2197 0.8733 0.056 Uiso 0.456(10) 1 calc R . P F 2
C6 C 0.4358(7) 0.2644(9) 0.9297(8) 0.092(5) Uani 0.544(10) 1 d D U P F 1
H6A H 0.4472 0.2280 0.8838 0.138 Uiso 0.544(10) 1 calc GR . P F 1
H6B H 0.4950 0.2681 0.9705 0.138 Uiso 0.544(10) 1 calc GR . P F 1
H6C H 0.4229 0.3276 0.9210 0.138 Uiso 0.544(10) 1 calc GR . P F 1
C4A C 0.312(2) 0.1417(12) 0.9345(17) 0.051(4) Uani 0.456(10) 1 d D U P F 2
H4AA H 0.2974 0.1398 0.9823 0.061 Uiso 0.456(10) 1 calc R . P F 2
H4AB H 0.2897 0.0897 0.8952 0.061 Uiso 0.456(10) 1 calc R . P F 2
C1A C 0.166(3) 0.3394(17) 0.932(2) 0.057(6) Uani 0.456(10) 1 d D U P F 2
H1AA H 0.1111 0.3605 0.9010 0.069 Uiso 0.456(10) 1 calc R . P F 2
H1AB H 0.2306 0.3730 0.9420 0.069 Uiso 0.456(10) 1 calc R . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.3090(8) . ?
Rh1 P1 2.3039(9) . ?
Rh1 C1 2.25(3) . ?
Rh1 C4 2.29(3) . ?
Rh1 C5 2.271(10) . ?
Rh1 C2 2.195(8) . ?
Rh1 C2A 2.298(9) . ?
Rh1 C5A 2.200(11) . ?
Rh1 C4A 2.27(3) . ?
Rh1 C1A 2.27(4) . ?
P2 C21 1.853(3) . ?
P2 C27 1.853(3) . ?
P2 C20 1.843(3) . ?
P1 C7 1.853(3) . ?
P1 C19 1.838(3) . ?
P1 C13 1.847(4) . ?
F23 C64 1.334(4) . ?
F24 C64 1.335(4) . ?
F20 C63 1.329(4) . ?
F19 C63 1.327(5) . ?
F22 C64 1.341(4) . ?
F21 C63 1.329(4) . ?
F13 C55 1.322(5) . ?
F15 C55 1.313(4) . ?
F14 C55 1.333(4) . ?
C46 H46 0.9300 . ?
C46 C41 1.395(4) . ?
C46 C45 1.376(4) . ?
C62 H62 0.9300 . ?
C62 C57 1.400(4) . ?
C62 C61 1.389(4) . ?
C41 C42 1.407(4) . ?
C41 B01S 1.638(4) . ?
C33 C38 1.401(5) . ?
C33 C34 1.394(5) . ?
C33 B01S 1.635(5) . ?
C51 C50 1.395(5) . ?
C51 C52 1.387(5) . ?
C51 C55 1.497(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.389(5) . ?
C60 C61 1.388(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.399(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.390(4) . ?
C58 C57 1.396(4) . ?
C59 C63 1.499(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.394(5) . ?
C21 H21 0.9800 . ?
C21 C26 1.533(4) . ?
C21 C22 1.538(4) . ?
C57 B01S 1.651(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.398(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.389(5) . ?
C36 C37 1.388(5) . ?
F9 C47 1.318(8) . ?
C61 C64 1.496(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(5) . ?
C44 C43 1.387(5) . ?
C7 H7 0.9800 . ?
C7 C12 1.535(5) . ?
C7 C8 1.532(5) . ?
C49 C54 1.400(4) . ?
C49 B01S 1.634(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.396(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C45 C48 1.489(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.530(5) . ?
C53 C56 1.472(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.523(5) . ?
C28 C29 1.533(5) . ?
C35 C39 1.494(5) . ?
C27 H27 0.9800 . ?
C27 C32 1.536(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.522(5) . ?
C24 C23 1.524(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(5) . ?
C10 C9 1.519(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.537(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.527(5) . ?
C37 C40 1.480(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.531(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.531(5) . ?
C43 C47 1.475(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.528(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
F12 C48 1.379(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
F4 C40 1.296(7) . ?
F1 C39 1.242(8) . ?
F10 C48 1.272(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.525(6) . ?
C48 F11 1.290(6) . ?
C48 F11A 1.385(8) . ?
C48 F12A 1.243(9) . ?
C48 F10A 1.310(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C18 1.544(5) . ?
C13 C14 1.499(6) . ?
C39 F3 1.358(7) . ?
C39 F2 1.343(6) . ?
C39 F1A 1.355(7) . ?
C39 F2A 1.251(8) . ?
C39 F3A 1.348(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.524(6) . ?
F7 C47 1.293(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C56 F16 1.281(6) . ?
C56 F18 1.329(7) . ?
C56 F17 1.358(6) . ?
C56 F16A 1.341(8) . ?
C56 F17A 1.338(9) . ?
C56 F18A 1.265(8) . ?
C40 F5 1.353(7) . ?
C40 F6 1.279(7) . ?
C40 F5A 1.289(7) . ?
C40 F6A 1.360(8) . ?
C40 F4A 1.308(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.538(6) . ?
C15 C16 1.538(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.512(6) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.348(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
F8 C47 1.380(7) . ?
C47 F9A 1.388(10) . ?
C47 F7A 1.262(9) . ?
C47 F8A 1.305(10) . ?
C4 H4A 0.9300 . ?
C4 H4B 0.9300 . ?
C4 C5 1.367(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.502(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.529(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.503(10) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C3A C2A 1.520(13) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A C5A 1.501(12) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.355(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.363(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4A H4AA 0.9300 . ?
C4A H4AB 0.9300 . ?
C1A H1AA 0.9300 . ?
C1A H1AB 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 84.60(3) . . ?
C1 Rh1 P2 86.8(7) . . ?
C1 Rh1 P1 168.0(9) . . ?
C1 Rh1 C4 108.5(10) . . ?
C1 Rh1 C5 84.2(10) . . ?
C4 Rh1 P2 164.2(6) . . ?
C4 Rh1 P1 80.8(6) . . ?
C5 Rh1 P2 149.4(3) . . ?
C5 Rh1 P1 107.4(4) . . ?
C5 Rh1 C4 34.9(4) . . ?
C2 Rh1 P2 95.1(2) . . ?
C2 Rh1 P1 137.4(3) . . ?
C2 Rh1 C1 35.3(5) . . ?
C2 Rh1 C4 99.7(7) . . ?
C2 Rh1 C5 94.2(5) . . ?
C2A Rh1 P2 110.4(4) . . ?
C2A Rh1 P1 148.9(3) . . ?
C5A Rh1 P2 137.6(3) . . ?
C5A Rh1 P1 96.7(3) . . ?
C5A Rh1 C2A 90.0(5) . . ?
C5A Rh1 C4A 35.5(5) . . ?
C5A Rh1 C1A 95.4(11) . . ?
C4A Rh1 P2 169.6(8) . . ?
C4A Rh1 P1 88.7(6) . . ?
C4A Rh1 C2A 79.3(8) . . ?
C4A Rh1 C1A 103.3(12) . . ?
C1A Rh1 P2 84.0(10) . . ?
C1A Rh1 P1 167.4(11) . . ?
C1A Rh1 C2A 34.5(6) . . ?
C21 P2 Rh1 113.62(11) . . ?
C27 P2 Rh1 116.56(12) . . ?
C27 P2 C21 104.22(15) . . ?
C20 P2 Rh1 109.47(11) . . ?
C20 P2 C21 105.33(15) . . ?
C20 P2 C27 106.84(17) . . ?
C7 P1 Rh1 113.60(11) . . ?
C19 P1 Rh1 109.21(11) . . ?
C19 P1 C7 104.49(16) . . ?
C19 P1 C13 108.4(2) . . ?
C13 P1 Rh1 116.04(15) . . ?
C13 P1 C7 104.35(16) . . ?
C41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C45 C46 C41 123.6(3) . . ?
C57 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C57 122.0(3) . . ?
C46 C41 C42 115.0(3) . . ?
C46 C41 B01S 122.6(3) . . ?
C42 C41 B01S 122.1(3) . . ?
C38 C33 B01S 122.4(3) . . ?
C34 C33 C38 115.8(3) . . ?
C34 C33 B01S 121.6(3) . . ?
C50 C51 C55 119.5(3) . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 C55 119.7(3) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 H60 121.1 . . ?
C61 C60 C59 117.8(3) . . ?
C51 C50 H50 118.8 . . ?
C51 C50 C49 122.3(3) . . ?
C49 C50 H50 118.8 . . ?
C59 C58 H58 118.8 . . ?
C59 C58 C57 122.4(3) . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C58 120.7(3) . . ?
C60 C59 C63 120.8(3) . . ?
C58 C59 C63 118.5(3) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 C33 122.5(3) . . ?
C37 C38 H38 118.7 . . ?
P2 C21 H21 106.3 . . ?
C26 C21 P2 115.3(2) . . ?
C26 C21 H21 106.3 . . ?
C26 C21 C22 108.4(3) . . ?
C22 C21 P2 113.5(2) . . ?
C22 C21 H21 106.3 . . ?
C62 C57 B01S 122.7(3) . . ?
C58 C57 C62 116.0(3) . . ?
C58 C57 B01S 120.9(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C37 C36 C35 118.1(3) . . ?
C62 C61 C64 119.6(3) . . ?
C60 C61 C62 121.2(3) . . ?
C60 C61 C64 119.1(3) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.3(3) . . ?
P1 C7 H7 106.3 . . ?
C12 C7 P1 115.2(2) . . ?
C12 C7 H7 106.3 . . ?
C8 C7 P1 113.4(2) . . ?
C8 C7 H7 106.3 . . ?
C8 C7 C12 108.7(3) . . ?
C50 C49 C54 115.6(3) . . ?
C50 C49 B01S 121.6(3) . . ?
C54 C49 B01S 122.3(3) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 C49 122.8(3) . . ?
C53 C54 H54 118.6 . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
F20 C63 C59 112.8(3) . . ?
F19 C63 F20 105.7(3) . . ?
F19 C63 F21 106.4(3) . . ?
F19 C63 C59 111.9(3) . . ?
F21 C63 F20 106.4(3) . . ?
F21 C63 C59 113.0(3) . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 C48 119.6(3) . . ?
C44 C45 C48 120.0(3) . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.4(3) . . ?
C53 C52 H52 120.8 . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C25 C26 C21 109.9(3) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C54 C53 C56 120.0(3) . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 C56 120.0(3) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.8(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 C39 118.8(3) . . ?
C34 C35 C39 120.4(3) . . ?
P2 C27 H27 106.1 . . ?
C28 C27 P2 117.0(2) . . ?
C28 C27 H27 106.1 . . ?
C28 C27 C32 110.2(3) . . ?
C32 C27 P2 110.7(2) . . ?
C32 C27 H27 106.1 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C25 C24 C23 111.6(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C11 C10 C9 111.4(3) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C27 C32 C31 110.5(3) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
F23 C64 F24 105.8(3) . . ?
F23 C64 F22 106.3(3) . . ?
F23 C64 C61 113.2(3) . . ?
F24 C64 F22 106.3(3) . . ?
F24 C64 C61 113.2(3) . . ?
F22 C64 C61 111.5(3) . . ?
F13 C55 F14 105.3(3) . . ?
F13 C55 C51 112.1(3) . . ?
F15 C55 F13 107.7(4) . . ?
F15 C55 F14 105.3(3) . . ?
F15 C55 C51 112.6(3) . . ?
F14 C55 C51 113.3(3) . . ?
P1 C19 H19A 109.4 . . ?
P1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 P1 111.2(2) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C38 C37 C40 120.1(3) . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 C40 119.5(3) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.2(3) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C7 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 C7 109.4(3) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C42 C43 C47 120.1(3) . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 C47 119.3(3) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.9(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 C26 111.2(3) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
C19 C20 P2 110.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C24 C23 C22 111.2(3) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.5(3) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
F12 C48 C45 112.1(4) . . ?
F10 C48 C45 113.6(5) . . ?
F10 C48 F12 103.1(7) . . ?
F10 C48 F11 112.9(7) . . ?
F11 C48 C45 114.7(4) . . ?
F11 C48 F12 98.9(5) . . ?
F11A C48 C45 110.6(5) . . ?
F12A C48 C45 117.2(5) . . ?
F12A C48 F11A 102.2(8) . . ?
F12A C48 F10A 113.1(9) . . ?
F10A C48 C45 113.9(6) . . ?
F10A C48 F11A 97.2(6) . . ?
C10 C11 C12 111.5(3) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
P1 C13 H13 105.5 . . ?
C18 C13 P1 110.2(3) . . ?
C18 C13 H13 105.5 . . ?
C14 C13 P1 118.8(3) . . ?
C14 C13 H13 105.5 . . ?
C14 C13 C18 110.3(4) . . ?
C41 B01S C57 110.9(3) . . ?
C33 B01S C41 104.6(2) . . ?
C33 B01S C57 112.5(3) . . ?
C49 B01S C41 112.8(3) . . ?
C49 B01S C33 113.3(3) . . ?
C49 B01S C57 103.0(2) . . ?
F1 C39 C35 116.1(5) . . ?
F1 C39 F3 104.9(7) . . ?
F1 C39 F2 112.3(7) . . ?
F3 C39 C35 112.2(5) . . ?
F2 C39 C35 111.4(4) . . ?
F2 C39 F3 98.4(5) . . ?
F1A C39 C35 112.9(4) . . ?
F2A C39 C35 115.6(6) . . ?
F2A C39 F1A 113.5(7) . . ?
F2A C39 F3A 104.3(7) . . ?
F3A C39 C35 111.7(4) . . ?
F3A C39 F1A 96.9(6) . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 C13 111.1(4) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
F16 C56 C53 116.7(4) . . ?
F16 C56 F18 108.8(7) . . ?
F16 C56 F17 106.3(6) . . ?
F18 C56 C53 111.5(5) . . ?
F18 C56 F17 98.7(5) . . ?
F17 C56 C53 113.1(4) . . ?
F16A C56 C53 113.2(5) . . ?
F17A C56 C53 110.4(5) . . ?
F17A C56 F16A 103.0(8) . . ?
F18A C56 C53 116.2(6) . . ?
F18A C56 F16A 102.5(8) . . ?
F18A C56 F17A 110.7(10) . . ?
F4 C40 C37 113.1(5) . . ?
F4 C40 F5 102.0(7) . . ?
F5 C40 C37 110.1(4) . . ?
F6 C40 C37 115.7(5) . . ?
F6 C40 F4 109.9(8) . . ?
F6 C40 F5 104.9(7) . . ?
F5A C40 C37 115.3(5) . . ?
F5A C40 F6A 101.5(7) . . ?
F5A C40 F4A 108.3(8) . . ?
F6A C40 C37 111.6(5) . . ?
F4A C40 C37 116.4(5) . . ?
F4A C40 F6A 101.9(7) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.9(4) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.4(4) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
Rh1 C1 H1A 115.9 . . ?
Rh1 C1 H1B 84.5 . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 Rh1 70.1(12) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
C13 C14 C15 112.3(4) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
F9 C47 C43 115.6(5) . . ?
F9 C47 F8 103.0(6) . . ?
F7 C47 F9 111.3(7) . . ?
F7 C47 C43 114.2(4) . . ?
F7 C47 F8 101.1(6) . . ?
F8 C47 C43 110.2(5) . . ?
F9A C47 C43 109.6(5) . . ?
F7A C47 C43 118.7(7) . . ?
F7A C47 F9A 104.3(9) . . ?
F7A C47 F8A 110.3(11) . . ?
F8A C47 C43 113.2(10) . . ?
F8A C47 F9A 98.3(9) . . ?
Rh1 C4 H4A 105.9 . . ?
Rh1 C4 H4B 92.3 . . ?
H4A C4 H4B 120.0 . . ?
C5 C4 Rh1 71.7(11) . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 H4B 120.0 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 C18 112.2(5) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 C32 110.6(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 C15 111.1(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
Rh1 C5 H5 91.4 . . ?
C4 C5 Rh1 73.5(13) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(18) . . ?
C6 C5 Rh1 105.1(7) . . ?
C6 C5 H5 119.9 . . ?
Rh1 C2 H2 80.8 . . ?
C1 C2 Rh1 74.7(13) . . ?
C1 C2 H2 117.2 . . ?
C1 C2 C3 125.7(16) . . ?
C3 C2 Rh1 114.3(7) . . ?
C3 C2 H2 117.2 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
Rh1 C2A H2A 93.1 . . ?
C3A C2A Rh1 105.3(7) . . ?
C3A C2A H2A 118.4 . . ?
C1A C2A Rh1 71.7(17) . . ?
C1A C2A C3A 123(2) . . ?
C1A C2A H2A 118.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Rh1 C5A H5A 79.0 . . ?
C6A C5A Rh1 115.8(8) . . ?
C6A C5A H5A 117.5 . . ?
C4A C5A Rh1 75.0(14) . . ?
C4A C5A C6A 125.0(15) . . ?
C4A C5A H5A 117.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Rh1 C4A H4AA 118.0 . . ?
Rh1 C4A H4AB 83.2 . . ?
C5A C4A Rh1 69.5(12) . . ?
C5A C4A H4AA 120.0 . . ?
C5A C4A H4AB 120.0 . . ?
H4AA C4A H4AB 120.0 . . ?
Rh1 C1A H1AA 103.6 . . ?
Rh1 C1A H1AB 92.5 . . ?
C2A C1A Rh1 73.8(15) . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
H1AA C1A H1AB 120.0 . . ?


_ins_header                      
;
TITL 120aim17 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.490822  14.269291  18.105092  98.5495 102.0969  94.4108
ZERR    2.00   0.000360   0.000397   0.000361   0.0020   0.0020   0.0022
LATT  1
SFAC C H B F P Rh
UNIT 128.00 144.00 2.00 48.00 4.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.912
