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

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

data_PNPRhDCM
_database_code_depnum_ccdc_archive 'CCDC 1044741'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'C:\Users\ASWGroup\Desktop\Crysta At 12:25 on'
_chemical_name_systematic        PNPRhDCM
_chemical_melting_point          'not measured'
_cell_length_a                   13.8327(2)
_cell_length_b                   23.4907(3)
_cell_length_c                   20.1051(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5982(11)
_cell_angle_gamma                90
_cell_volume                     6475.59(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh 0.0927 3.6045 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C224 H228 B4 Cl8 F96 N4 O4 P8 Rh4 
# Dc =      1.50 Fooo =   2872.00 Mu =     43.29 M =   1462.60
# Found Formula = C222 H226 B4 Cl6 F96.00 N4 P8 Rh4 
# Dc =      1.46 FOOO =   2872.00 Mu =     41.15 M =   1422.36

_chemical_formula_sum            'C222 H226 B4 Cl6 F96.00 N4 P8 Rh4'
_chemical_formula_moiety         
'2(C32 H12 B F24), 2(C23.50 H44.50 Cl1.50 N P2 Rh)'

_chemical_compound_source        SYN
_chemical_formula_weight         5689.44


_cell_measurement_reflns_used    8937
_cell_measurement_theta_min      3
_cell_measurement_theta_max      75
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2872.000
_exptl_absorpt_coefficient_mu    4.115

# Sheldrick geometric approximatio 0.66 0.81 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.81
_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    '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_ambient_pressure         101
_diffrn_reflns_number            26785
_reflns_number_total             12878
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 26785 
# Number of reflections with Friedels Law is 12878 
# Theoretical number of reflections is about 13365 


_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         75.135
_diffrn_measured_fraction_theta_max 0.963

_diffrn_reflns_theta_full        68.373
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.96
_oxford_diffrn_Wilson_scale      0.20

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

_refine_diff_density_min         -1.34
_refine_diff_density_max         5.25


# 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         12823
_refine_ls_number_restraints     912
_refine_ls_number_parameters     928
_oxford_refine_ls_R_factor_ref   0.1207
_refine_ls_wR_factor_ref         0.3200
_refine_ls_goodness_of_fit_ref   1.0109
_refine_ls_shift/su_max          0.0299794
_refine_ls_shift/su_mean         0.0011374


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12824
_refine_ls_R_factor_all          0.1208
_refine_ls_wR_factor_all         0.3202

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10246
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_gt          0.2958

# 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: 
 0.591E+04 0.989E+04 0.625E+04 0.271E+04 668. 
;

# 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 0.8963(5) 0.6194(4) 0.5033(5) 0.1295 1.0000 Uani . . . . . .
F5 F 0.7893(7) 0.5553(3) 0.4811(4) 0.1052 1.0000 Uani . . . . . .
F6 F 0.7787(5) 0.6142(3) 0.5557(3) 0.0829 1.0000 Uani . . . . . .
F100 F 0.5354(5) 0.4440(3) 0.4068(5) 0.0994 1.0000 Uani . . . . . .
F110 F 0.3921(6) 0.4172(2) 0.3630(3) 0.0813 1.0000 Uani . . . . . .
F120 F 0.4121(6) 0.4646(2) 0.4531(3) 0.0766 1.0000 Uani . . . . . .
F19 F 0.1123(5) 0.7260(4) 0.2689(5) 0.1232 1.0000 Uani . . . . . .
F200 F 0.1786(6) 0.7341(6) 0.1831(5) 0.1386 1.0000 Uani . . . . . .
F210 F 0.1209(5) 0.8061(3) 0.2226(5) 0.1153 1.0000 Uani . . . . . .
C1 C 0.8169(5) 0.5154(3) 0.2722(3) 0.0343 1.0000 Uani . . . . . .
C2 C 0.7473(5) 0.5162(3) 0.3157(4) 0.0442 1.0000 Uani . . . . . .
C3 C 0.6708(6) 0.5544(3) 0.3052(4) 0.0454 1.0000 Uani . . . . . .
C4 C 0.6678(5) 0.5920(3) 0.2511(3) 0.0380 1.0000 Uani . . . . . .
C5 C 0.7381(5) 0.5897(3) 0.2096(3) 0.0335 1.0000 Uani . . . . . .
C6 C 0.9006(5) 0.4739(3) 0.2835(4) 0.0409 1.0000 Uani . . . . . .
C7 C 0.7376(6) 0.6326(4) 0.1539(4) 0.0494 1.0000 Uani . . . . . .
C9 C 1.0763(6) 0.5464(4) 0.3102(6) 0.0594 1.0000 Uani . . . . . .
C10 C 1.1538(7) 0.5786(4) 0.2766(7) 0.0759 1.0000 Uani . . . . . .
C11 C 1.1250(8) 0.5144(5) 0.3711(6) 0.0804 1.0000 Uani . . . . . .
C12 C 1.0034(7) 0.5899(5) 0.3299(7) 0.0840 1.0000 Uani . . . . . .
C13 C 1.0743(6) 0.4322(3) 0.2294(4) 0.0444 1.0000 Uani . . . . . .
C14 C 1.0189(9) 0.4041(4) 0.1678(5) 0.0702 1.0000 Uani . . . . . .
C15 C 1.0791(7) 0.3903(4) 0.2879(5) 0.0583 1.0000 Uani . . . . . .
C16 C 1.1774(7) 0.4476(4) 0.2142(5) 0.0564 1.0000 Uani . . . . . .
C21 C 0.8687(9) 0.6832(6) 0.0688(6) 0.0816 1.0000 Uani . . . . . .
C22 C 0.7987(18) 0.7305(9) 0.0603(12) 0.1886 1.0000 Uani . . . . . .
C23 C 0.9148(12) 0.6751(9) 0.0029(8) 0.1379 1.0000 Uani . . . . . .
C24 C 0.9526(12) 0.6936(7) 0.1238(9) 0.1141 1.0000 Uani . . . . . .
C25 C 0.5836(5) 0.6822(2) 0.3966(3) 0.0277 1.0000 Uani . . . . . .
C26 C 0.6330(5) 0.7134(3) 0.3521(3) 0.0306 1.0000 Uani . . . . . .
C27 C 0.7356(4) 0.7120(2) 0.3555(3) 0.0402 1.0000 Uani D . . . . .
C28 C 0.7917(5) 0.6790(3) 0.4026(3) 0.0372 1.0000 Uani . . . . . .
C29 C 0.7443(5) 0.6466(3) 0.4456(3) 0.0367 1.0000 Uani . . . . . .
C30 C 0.6439(5) 0.6487(3) 0.4432(3) 0.0323 1.0000 Uani . . . . . .
C31 C 0.7833(3) 0.74992(17) 0.31013(18) 0.0567 1.0000 Uani D . . . . .
C32 C 0.8019(6) 0.6087(4) 0.4955(4) 0.0495 1.0000 Uani . . . . . .
C33 C 0.4395(4) 0.6180(3) 0.3522(3) 0.0258 1.0000 Uani . . . . . .
C34 C 0.4248(4) 0.6137(2) 0.2820(3) 0.0270 1.0000 Uani . . . . . .
C35 C 0.4143(4) 0.5621(2) 0.2488(2) 0.0339 1.0000 Uani D . . . . .
C36 C 0.4185(4) 0.5111(3) 0.2839(3) 0.0320 1.0000 Uani . . . . . .
C37 C 0.4327(4) 0.5136(3) 0.3544(3) 0.0303 1.0000 Uani . . . . . .
C38 C 0.4413(4) 0.5660(3) 0.3866(3) 0.0289 1.0000 Uani . . . . . .
C39 C 0.3978(3) 0.56137(17) 0.17311(15) 0.0468 1.0000 Uani D . . . . .
C40 C 0.4410(7) 0.4593(3) 0.3929(4) 0.0487 1.0000 Uani . . . . . .
C41 C 0.4273(5) 0.6791(2) 0.4659(3) 0.0283 1.0000 Uani . . . . . .
C42 C 0.3377(5) 0.6549(3) 0.4761(3) 0.0327 1.0000 Uani . . . . . .
C43 C 0.3037(4) 0.6571(3) 0.5377(3) 0.0477 1.0000 Uani D . . . . .
C44 C 0.3541(6) 0.6857(3) 0.5911(3) 0.0402 1.0000 Uani . . . . . .
C45 C 0.4416(5) 0.7107(3) 0.5815(3) 0.0451 1.0000 Uani D . . . . .
C46 C 0.4783(5) 0.7062(3) 0.5206(3) 0.0339 1.0000 Uani . . . . . .
C47 C 0.2111(3) 0.6269(2) 0.5453(2) 0.0688 1.0000 Uani D . . . . .
C48 C 0.5002(4) 0.7397(2) 0.64123(19) 0.0711 1.0000 Uani D . . . . .
C49 C 0.4078(5) 0.7317(2) 0.3509(3) 0.0296 1.0000 Uani . . . . . .
C50 C 0.3159(5) 0.7252(3) 0.3144(3) 0.0335 1.0000 Uani . . . . . .
C51 C 0.2661(5) 0.7712(3) 0.2816(4) 0.0406 1.0000 Uani . . . . . .
C52 C 0.3054(7) 0.8242(3) 0.2824(4) 0.0515 1.0000 Uani . . . . . .
C53 C 0.3979(7) 0.8331(3) 0.3198(4) 0.0467 1.0000 Uani . . . . . .
C54 C 0.4455(6) 0.7874(3) 0.3542(3) 0.0387 1.0000 Uani . . . . . .
C55 C 0.1697(7) 0.7605(4) 0.2404(5) 0.0617 1.0000 Uani . . . . . .
C56 C 0.4473(10) 0.8900(4) 0.3238(7) 0.0757 1.0000 Uani . . . . . .
B1 B 0.4645(5) 0.6784(3) 0.3915(3) 0.0262 1.0000 Uani . . . . . .
N1 N 0.8132(4) 0.5520(2) 0.2198(3) 0.0325 1.0000 Uani . . . . . .
P1 P 1.00620(12) 0.49923(7) 0.24490(9) 0.0357 1.0000 Uani . . . . . .
P2 P 0.81533(13) 0.61294(10) 0.09074(9) 0.0441 1.0000 Uani . . . . . .
Rh1 Rh 0.92112(4) 0.55230(2) 0.15792(3) 0.0387 1.0000 Uani . . . . . .
F81 F 0.4771(4) 0.5760(4) 0.1467(2) 0.0590 0.5003 Uani D . . 2 1 .
H243 H 0.9283 0.6956 0.1664 0.1740 1.0000 Uiso R . . . . .
H261 H 0.5975 0.7359 0.3192 0.0349 1.0000 Uiso R . . . . .
F130 F 0.1320(5) 0.6545(4) 0.5194(5) 0.1002 0.4402 Uani D . . 5 1 .
F131 F 0.1392(5) 0.6372(4) 0.4960(4) 0.0753 0.5598 Uani D . . 5 2 .
F150 F 0.2034(6) 0.5765(4) 0.5166(5) 0.0787 0.4402 Uani D . . 5 1 .
F151 F 0.2194(5) 0.5707(3) 0.5469(5) 0.0786 0.5598 Uani D . . 5 2 .
F140 F 0.1747(5) 0.6400(4) 0.6007(4) 0.0909 0.5598 Uani D . . 5 2 .
Cl1 Cl 1.04512(18) 0.55416(12) 0.09137(15) 0.0723 1.0000 Uani . . . . . .
Cl2 Cl 0.7796(4) 0.4384(2) 0.1299(3) 0.0670 0.5000 Uani . . . 1 1 .
C8 C 0.8629(13) 0.4822(7) 0.0922(9) 0.0533 0.5000 Uani . . . 1 1 .
H21 H 0.7505 0.4907 0.3516 0.0519 1.0000 Uiso R . . . . .
H31 H 0.6234 0.5555 0.3341 0.0539 1.0000 Uiso R . . . . .
H41 H 0.6169 0.6178 0.2433 0.0439 1.0000 Uiso R . . . . .
H62 H 0.9192 0.4687 0.3314 0.0481 1.0000 Uiso R . . . . .
H61 H 0.8792 0.4383 0.2632 0.0482 1.0000 Uiso R . . . . .
H72 H 0.7614 0.6684 0.1743 0.0570 1.0000 Uiso R . . . . .
H71 H 0.6707 0.6374 0.1325 0.0570 1.0000 Uiso R . . . . .
H102 H 1.1234 0.5975 0.2369 0.1150 1.0000 Uiso R . . . . .
H101 H 1.1843 0.6064 0.3071 0.1149 1.0000 Uiso R . . . . .
H103 H 1.2025 0.5528 0.2647 0.1149 1.0000 Uiso R . . . . .
H112 H 1.0773 0.4942 0.3920 0.1269 1.0000 Uiso R . . . . .
H113 H 1.1591 0.5407 0.4022 0.1269 1.0000 Uiso R . . . . .
H111 H 1.1704 0.4879 0.3562 0.1269 1.0000 Uiso R . . . . .
H123 H 0.9507 0.5716 0.3480 0.1281 1.0000 Uiso R . . . . .
H121 H 1.0373 0.6156 0.3626 0.1278 1.0000 Uiso R . . . . .
H122 H 0.9782 0.6112 0.2902 0.1279 1.0000 Uiso R . . . . .
H141 H 1.0266 0.4253 0.1282 0.1072 1.0000 Uiso R . . . . .
H143 H 1.0441 0.3665 0.1642 0.1070 1.0000 Uiso R . . . . .
H142 H 0.9506 0.4017 0.1730 0.1070 1.0000 Uiso R . . . . .
H152 H 1.1279 0.4036 0.3235 0.0840 1.0000 Uiso R . . . . .
H151 H 1.0974 0.3530 0.2736 0.0841 1.0000 Uiso R . . . . .
H153 H 1.0164 0.3879 0.3043 0.0838 1.0000 Uiso R . . . . .
H162 H 1.2188 0.4575 0.2551 0.0841 1.0000 Uiso R . . . . .
H163 H 1.1749 0.4786 0.1830 0.0840 1.0000 Uiso R . . . . .
H161 H 1.2039 0.4146 0.1948 0.0838 1.0000 Uiso R . . . . .
H223 H 0.7501 0.7247 0.0927 0.2900 1.0000 Uiso R . . . . .
H221 H 0.8342 0.7676 0.0690 0.2900 1.0000 Uiso R . . . . .
H222 H 0.7662 0.7284 0.0126 0.2900 1.0000 Uiso R . . . . .
H242 H 1.0009 0.6640 0.1245 0.1740 1.0000 Uiso R . . . . .
H241 H 0.9802 0.7295 0.1133 0.1740 1.0000 Uiso R . . . . .
H501 H 0.2864 0.6899 0.3124 0.0397 1.0000 Uiso R . . . . .
H521 H 0.2726 0.8544 0.2599 0.0569 1.0000 Uiso R . . . . .
H281 H 0.8587 0.6783 0.4050 0.0420 1.0000 Uiso R . . . . .
H301 H 0.6143 0.6269 0.4737 0.0390 1.0000 Uiso R . . . . .
H341 H 0.4212 0.6466 0.2570 0.0311 1.0000 Uiso R . . . . .
H361 H 0.4125 0.4762 0.2622 0.0359 1.0000 Uiso R . . . . .
H381 H 0.4486 0.5664 0.4327 0.0331 1.0000 Uiso R . . . . .
H421 H 0.3009 0.6364 0.4400 0.0391 1.0000 Uiso R . . . . .
H441 H 0.3306 0.6885 0.6315 0.0462 1.0000 Uiso R . . . . .
H461 H 0.5377 0.7223 0.5159 0.0410 1.0000 Uiso R . . . . .
F180 F 0.4900(10) 0.7155(5) 0.6975(3) 0.0821 0.3786 Uani D . . 4 1 .
H81 H 0.9158 0.4595 0.0820 0.1678 0.5000 Uiso R . . 1 1 .
H541 H 0.5047 0.7945 0.3805 0.0441 1.0000 Uiso R . . . . .
F171 F 0.5932(5) 0.7399(7) 0.6376(5) 0.0798 0.3786 Uani D . . 4 1 .
F220 F 0.4018(8) 0.9268(3) 0.2823(6) 0.1565 1.0000 Uani . . . . . .
F241 F 0.4564(5) 0.9119(3) 0.3852(4) 0.0897 1.0000 Uani . . . . . .
F231 F 0.5399(6) 0.8874(3) 0.3114(5) 0.1077 1.0000 Uani . . . . . .
F20 F 0.7319(4) 0.7563(3) 0.2498(3) 0.0567 0.6990 Uani D . . 3 1 .
F21 F 0.7658(9) 0.7351(4) 0.2462(3) 0.0637 0.3010 Uani D . . 3 2 .
H82 H 0.8299 0.4981 0.0520 0.1678 0.5000 Uiso R . . 1 1 .
F10 F 0.7550(8) 0.8041(3) 0.3120(6) 0.0625 0.3010 Uani D . . 3 2 .
F11 F 0.7984(6) 0.8021(3) 0.3337(3) 0.0834 0.6990 Uani D . . 3 1 .
F170 F 0.5536(7) 0.7808(4) 0.6239(3) 0.0837 0.6214 Uani D . . 4 2 .
F31 F 0.8800(5) 0.7513(5) 0.3242(5) 0.0641 0.3010 Uani D . . 3 2 .
F30 F 0.8706(4) 0.7314(3) 0.2983(4) 0.0849 0.6990 Uani D . . 3 1 .
F181 F 0.5590(7) 0.7053(4) 0.6767(4) 0.1124 0.6214 Uani D . . 4 2 .
F141 F 0.1985(6) 0.6173(4) 0.6084(3) 0.0626 0.4402 Uani D . . 5 1 .
F161 F 0.4455(5) 0.7617(4) 0.6823(4) 0.0777 0.6214 Uani D . . 4 2 .
F160 F 0.4758(10) 0.7922(4) 0.6475(6) 0.1029 0.3786 Uani D . . 4 1 .
F90 F 0.3717(7) 0.5103(3) 0.1489(3) 0.0663 0.5003 Uani D . . 2 1 .
C170 C 0.7246(14) 0.5999(11) 0.0150(9) 0.0593 0.5000 Uani . . . 1 1 .
F70 F 0.3061(4) 0.5727(4) 0.1490(3) 0.0593 0.4997 Uani D . . 2 2 .
C180 C 0.6484(14) 0.5584(9) 0.0350(11) 0.0627 0.5000 Uani . . . 1 1 .
H1802 H 0.6830 0.5247 0.0531 0.1100 0.5000 Uiso R . . 1 1 .
C190 C 0.6625(15) 0.6550(11) -0.0105(11) 0.0722 0.5000 Uani . . . 1 1 .
F91 F 0.4187(7) 0.5112(3) 0.1483(3) 0.0672 0.4997 Uani D . . 2 2 .
F80 F 0.4527(6) 0.5998(3) 0.1466(2) 0.0528 0.4997 Uani D . . 2 2 .
F71 F 0.3277(6) 0.5972(3) 0.1483(3) 0.0578 0.5003 Uani D . . 2 1 .
C200 C 0.774(2) 0.5783(11) -0.0412(10) 0.0939 0.5000 Uani . . . 1 1 .
H1801 H 0.6133 0.5751 0.0689 0.1100 0.5000 Uiso R . . 1 1 .
H1803 H 0.6032 0.5482 -0.0041 0.1099 0.5000 Uiso R . . 1 1 .
H1912 H 0.6841 0.6312 -0.0305 0.1590 0.5000 Uiso R . . 1 2 .
C191 C 0.658(2) 0.5954(19) -0.0150(13) 0.1146 0.5000 Uani . . . 1 2 .
H1913 H 0.6047 0.6033 0.0113 0.1590 0.5000 Uiso R . . 1 2 .
C181 C 0.6876(15) 0.5198(10) 0.0683(10) 0.0690 0.5000 Uani . . . 1 2 .
H2012 H 0.8494 0.5499 -0.0303 0.1230 0.5000 Uiso R . . 1 2 .
C171 C 0.7404(15) 0.5634(12) 0.0291(9) 0.0635 0.5000 Uani . . . 1 2 .
H2011 H 0.8345 0.4980 0.0183 0.1229 0.5000 Uiso R . . 1 2 .
C201 C 0.801(2) 0.5266(14) -0.0114(11) 0.0972 0.5000 Uani . . . 1 2 .
H1911 H 0.6346 0.5710 -0.0535 0.1589 0.5000 Uiso R . . 1 2 .
H1811 H 0.6516 0.4949 0.0364 0.0990 0.5000 Uiso R . . 1 2 .
H1813 H 0.6427 0.5384 0.0937 0.0990 0.5000 Uiso R . . 1 2 .
H1812 H 0.7312 0.4901 0.0843 0.0989 0.5000 Uiso R . . 1 2 .
H2013 H 0.7580 0.5083 -0.0471 0.1230 0.5000 Uiso R . . 1 2 .
H100 H 0.9577 0.6189 0.1859 0.0500 0.5000 Uiso R . . 1 2 .
H1901 H 0.6188 0.6472 -0.0500 0.0874 0.5000 Uiso R . . 1 1 .
H1902 H 0.7042 0.6856 -0.0187 0.0874 0.5000 Uiso R . . 1 1 .
H1903 H 0.6264 0.6650 0.0248 0.0874 0.5000 Uiso R . . 1 1 .
H2001 H 0.7276 0.5729 -0.0799 0.1035 0.5000 Uiso R . . 1 1 .
H2002 H 0.8230 0.6041 -0.0513 0.1035 0.5000 Uiso R . . 1 1 .
H2003 H 0.8032 0.5428 -0.0276 0.1035 0.5000 Uiso R . . 1 1 .
H231 H 0.9590 0.6439 0.0076 0.1678 1.0000 Uiso R . . . . .
H232 H 0.9489 0.7089 -0.0056 0.1678 1.0000 Uiso R . . . . .
H233 H 0.8650 0.6680 -0.0335 0.1678 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.55(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
F4 . C32 . 1.320(10) yes
F5 . C32 . 1.294(11) yes
F6 . C32 . 1.300(10) yes
F100 . C40 . 1.347(11) yes
F110 . C40 . 1.299(10) yes
F120 . C40 . 1.330(10) yes
F19 . C55 . 1.317(12) yes
F200 . C55 . 1.327(13) yes
F210 . C55 . 1.291(10) yes
C1 . C2 . 1.385(10) yes
C1 . C6 . 1.507(9) yes
C1 . N1 . 1.355(9) yes
C2 . C3 . 1.383(11) yes
C2 . H21 . 0.934 no
C3 . C4 . 1.396(11) yes
C3 . H31 . 0.932 no
C4 . C5 . 1.363(9) yes
C4 . H41 . 0.927 no
C5 . C7 . 1.506(10) yes
C5 . N1 . 1.361(8) yes
C6 . P1 . 1.841(7) yes
C6 . H62 . 0.971 no
C6 . H61 . 0.960 no
C7 . P2 . 1.829(8) yes
C7 . H72 . 0.973 no
C7 . H71 . 0.974 no
C9 . C10 . 1.539(14) yes
C9 . C11 . 1.516(16) yes
C9 . C12 . 1.524(12) yes
C9 . P1 . 1.886(9) yes
C10 . H102 . 0.959 no
C10 . H101 . 0.954 no
C10 . H103 . 0.960 no
C11 . H112 . 0.955 no
C11 . H113 . 0.958 no
C11 . H111 . 0.960 no
C12 . H123 . 0.959 no
C12 . H121 . 0.968 no
C12 . H122 . 0.966 no
C13 . C14 . 1.518(12) yes
C13 . C15 . 1.530(12) yes
C13 . C16 . 1.541(12) yes
C13 . P1 . 1.881(7) yes
C14 . H141 . 0.958 no
C14 . H143 . 0.955 no
C14 . H142 . 0.966 no
C15 . H152 . 0.967 no
C15 . H151 . 0.966 no
C15 . H153 . 0.968 no
C16 . H162 . 0.967 no
C16 . H163 . 0.958 no
C16 . H161 . 0.963 no
C21 . C22 . 1.469(18) yes
C21 . C23 . 1.558(18) yes
C21 . C24 . 1.51(2) yes
C21 . P2 . 1.885(12) yes
C22 . H223 . 1.005 no
C22 . H221 . 1.005 no
C22 . H222 . 1.005 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H243 . 0.962 no
C24 . H242 . 0.963 no
C24 . H241 . 0.962 no
C25 . C26 . 1.401(8) yes
C25 . C30 . 1.410(8) yes
C25 . B1 . 1.641(9) yes
C26 . C27 . 1.413(8) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.380(9) yes
C27 . C31 . 1.490(4) yes
C28 . C29 . 1.381(10) yes
C28 . H281 . 0.922 no
C29 . C30 . 1.385(9) yes
C29 . C32 . 1.491(10) yes
C30 . H301 . 0.933 no
C31 . F20 . 1.330(5) yes
C31 . F11 . 1.321(5) yes
C31 . F30 . 1.334(5) yes
C31 . F21 . 1.323(6) yes
C31 . F10 . 1.334(6) yes
C31 . F31 . 1.330(6) yes
C33 . C34 . 1.402(8) yes
C33 . C38 . 1.403(8) yes
C33 . B1 . 1.639(9) yes
C34 . C35 . 1.383(8) yes
C34 . H341 . 0.921 no
C35 . C36 . 1.388(8) yes
C35 . C39 . 1.508(4) yes
C36 . C37 . 1.405(9) yes
C36 . H361 . 0.926 no
C37 . C38 . 1.388(9) yes
C37 . C40 . 1.490(9) yes
C38 . H381 . 0.919 no
C39 . F81 . 1.325(5) yes
C39 . F90 . 1.327(5) yes
C39 . F71 . 1.330(5) yes
C39 . F70 . 1.324(5) yes
C39 . F91 . 1.325(5) yes
C39 . F80 . 1.335(5) yes
C41 . C42 . 1.404(9) yes
C41 . C46 . 1.381(9) yes
C41 . B1 . 1.644(8) yes
C42 . C43 . 1.381(8) yes
C42 . H421 . 0.936 no
C43 . C44 . 1.376(9) yes
C43 . C47 . 1.491(4) yes
C44 . C45 . 1.380(9) yes
C44 . H441 . 0.918 no
C45 . C46 . 1.390(8) yes
C45 . C48 . 1.518(4) yes
C46 . H461 . 0.921 no
C47 . F130 . 1.318(6) yes
C47 . F150 . 1.314(5) yes
C47 . F141 . 1.323(5) yes
C47 . F131 . 1.330(5) yes
C47 . F151 . 1.325(5) yes
C47 . F140 . 1.319(5) yes
C48 . F180 . 1.289(5) yes
C48 . F171 . 1.298(5) yes
C48 . F160 . 1.291(6) yes
C48 . F170 . 1.293(5) yes
C48 . F181 . 1.291(5) yes
C48 . F161 . 1.300(5) yes
C49 . C50 . 1.390(9) yes
C49 . C54 . 1.406(9) yes
C49 . B1 . 1.637(8) yes
C50 . C51 . 1.399(9) yes
C50 . H501 . 0.922 no
C51 . C52 . 1.356(11) yes
C51 . C55 . 1.496(12) yes
C52 . C53 . 1.412(13) yes
C52 . H521 . 0.928 no
C53 . C54 . 1.393(10) yes
C53 . C56 . 1.499(12) yes
C54 . H541 . 0.929 no
C56 . F220 . 1.303(12) yes
C56 . F241 . 1.327(14) yes
C56 . F231 . 1.339(14) yes
N1 . Rh1 . 2.066(6) yes
P1 . Rh1 . 2.3351(18) yes
P2 . Rh1 . 2.3393(19) yes
P2 . C170 . 1.865(16) yes
P2 . Rh1 . 2.3393(19) yes
P2 . C171 . 1.90(2) yes
Rh1 . Cl1 . 2.311(2) yes
Rh1 . C8 . 2.196(15) yes
Rh1 . Cl1 . 2.311(2) yes
Rh1 . H100 . 1.717 no
Cl2 . C8 . 1.79(2) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C170 . C180 . 1.53(3) yes
C170 . C190 . 1.60(3) yes
C170 . C200 . 1.49(3) yes
C180 . H1802 . 0.970 no
C180 . H1801 . 0.969 no
C180 . H1803 . 0.968 no
C190 . H1901 . 0.950 no
C190 . H1902 . 0.950 no
C190 . H1903 . 0.950 no
C200 . H2001 . 0.950 no
C200 . H2002 . 0.950 no
C200 . H2003 . 0.950 no
H1912 . C191 . 0.981 no
C191 . H1913 . 0.980 no
C191 . C171 . 1.54(3) yes
C191 . H1911 . 0.983 no
C181 . C171 . 1.53(3) yes
C181 . H1811 . 0.958 no
C181 . H1813 . 0.959 no
C181 . H1812 . 0.952 no
H2012 . C201 . 0.976 no
C171 . C201 . 1.52(3) yes
H2011 . C201 . 0.973 no
C201 . H2013 . 0.973 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 . C1 . C6 . 119.9(6) yes
C2 . C1 . N1 . 121.7(6) yes
C6 . C1 . N1 . 118.4(6) yes
C1 . C2 . C3 . 119.5(7) yes
C1 . C2 . H21 . 121.0 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . C4 . 118.3(7) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 121.2 no
C3 . C4 . C5 . 120.1(7) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C7 . 119.7(6) yes
C4 . C5 . N1 . 121.7(6) yes
C7 . C5 . N1 . 118.5(6) yes
C1 . C6 . P1 . 111.4(5) yes
C1 . C6 . H62 . 109.2 no
P1 . C6 . H62 . 109.7 no
C1 . C6 . H61 . 108.2 no
P1 . C6 . H61 . 108.7 no
H62 . C6 . H61 . 109.6 no
C5 . C7 . P2 . 113.7(5) yes
C5 . C7 . H72 . 107.3 no
P2 . C7 . H72 . 108.3 no
C5 . C7 . H71 . 108.5 no
P2 . C7 . H71 . 109.4 no
H72 . C7 . H71 . 109.6 no
C10 . C9 . C11 . 109.7(9) yes
C10 . C9 . C12 . 107.9(8) yes
C11 . C9 . C12 . 111.2(10) yes
C10 . C9 . P1 . 107.8(8) yes
C11 . C9 . P1 . 113.7(7) yes
C12 . C9 . P1 . 106.2(6) yes
C9 . C10 . H102 . 109.8 no
C9 . C10 . H101 . 109.1 no
H102 . C10 . H101 . 109.0 no
C9 . C10 . H103 . 110.5 no
H102 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 108.9 no
C9 . C11 . H112 . 110.1 no
C9 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 110.0 no
C9 . C11 . H111 . 108.0 no
H112 . C11 . H111 . 109.6 no
H113 . C11 . H111 . 109.6 no
C9 . C12 . H123 . 111.0 no
C9 . C12 . H121 . 108.5 no
H123 . C12 . H121 . 110.3 no
C9 . C12 . H122 . 108.2 no
H123 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.2 no
C14 . C13 . C15 . 108.2(7) yes
C14 . C13 . C16 . 108.7(8) yes
C15 . C13 . C16 . 110.9(7) yes
C14 . C13 . P1 . 106.9(6) yes
C15 . C13 . P1 . 112.5(6) yes
C16 . C13 . P1 . 109.5(5) yes
C13 . C14 . H141 . 110.6 no
C13 . C14 . H143 . 108.4 no
H141 . C14 . H143 . 109.5 no
C13 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.8 no
H143 . C14 . H142 . 109.1 no
C13 . C15 . H152 . 108.4 no
C13 . C15 . H151 . 109.9 no
H152 . C15 . H151 . 109.1 no
C13 . C15 . H153 . 110.4 no
H152 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.3 no
C13 . C16 . H162 . 110.3 no
C13 . C16 . H163 . 110.7 no
H162 . C16 . H163 . 109.9 no
C13 . C16 . H161 . 107.7 no
H162 . C16 . H161 . 109.0 no
H163 . C16 . H161 . 109.4 no
C22 . C21 . C23 . 109.4(11) yes
C22 . C21 . C24 . 113.2(18) yes
C23 . C21 . C24 . 106.3(11) yes
C22 . C21 . P2 . 114.6(11) yes
C23 . C21 . P2 . 108.0(11) yes
C24 . C21 . P2 . 104.9(8) yes
C21 . C22 . H223 . 108.0 no
C21 . C22 . H221 . 109.6 no
H223 . C22 . H221 . 111.0 no
C21 . C22 . H222 . 106.2 no
H223 . C22 . H222 . 111.0 no
H221 . C22 . H222 . 110.8 no
C21 . C23 . H231 . 109.9 no
C21 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 109.5 no
C21 . C23 . H233 . 109.9 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C21 . C24 . H243 . 109.4 no
C21 . C24 . H242 . 111.0 no
H243 . C24 . H242 . 110.3 no
C21 . C24 . H241 . 105.6 no
H243 . C24 . H241 . 110.3 no
H242 . C24 . H241 . 110.1 no
C26 . C25 . C30 . 114.9(6) yes
C26 . C25 . B1 . 124.0(5) yes
C30 . C25 . B1 . 120.8(5) yes
C25 . C26 . C27 . 121.9(6) yes
C25 . C26 . H261 . 119.5 no
C27 . C26 . H261 . 118.6 no
C26 . C27 . C28 . 121.1(5) yes
C26 . C27 . C31 . 118.7(4) yes
C28 . C27 . C31 . 120.1(4) yes
C27 . C28 . C29 . 118.0(6) yes
C27 . C28 . H281 . 121.1 no
C29 . C28 . H281 . 121.0 no
C28 . C29 . C30 . 121.0(6) yes
C28 . C29 . C32 . 119.7(7) yes
C30 . C29 . C32 . 119.3(6) yes
C25 . C30 . C29 . 123.0(6) yes
C25 . C30 . H301 . 118.1 no
C29 . C30 . H301 . 118.9 no
C27 . C31 . F20 . 113.47(5) yes
C27 . C31 . F11 . 113.46(5) yes
F20 . C31 . F11 . 105.22(5) yes
C27 . C31 . F30 . 113.45(5) yes
F20 . C31 . F30 . 105.17(5) yes
F11 . C31 . F30 . 105.21(5) yes
C27 . C31 . F21 . 113.47(5) yes
C27 . C31 . F10 . 113.44(5) yes
F21 . C31 . F10 . 105.20(5) yes
C27 . C31 . F31 . 113.47(5) yes
F21 . C31 . F31 . 105.22(5) yes
F10 . C31 . F31 . 105.19(5) yes
C29 . C32 . F4 . 113.4(7) yes
C29 . C32 . F6 . 113.0(7) yes
F4 . C32 . F6 . 103.5(8) yes
C29 . C32 . F5 . 112.7(7) yes
F4 . C32 . F5 . 108.3(9) yes
F6 . C32 . F5 . 105.2(8) yes
C34 . C33 . C38 . 115.0(5) yes
C34 . C33 . B1 . 122.8(5) yes
C38 . C33 . B1 . 121.9(5) yes
C33 . C34 . C35 . 122.8(5) yes
C33 . C34 . H341 . 118.7 no
C35 . C34 . H341 . 118.5 no
C34 . C35 . C36 . 121.1(5) yes
C34 . C35 . C39 . 119.3(4) yes
C36 . C35 . C39 . 119.6(4) yes
C35 . C36 . C37 . 117.8(5) yes
C35 . C36 . H361 . 121.8 no
C37 . C36 . H361 . 120.4 no
C36 . C37 . C38 . 120.0(6) yes
C36 . C37 . C40 . 118.6(6) yes
C38 . C37 . C40 . 121.4(6) yes
C33 . C38 . C37 . 123.2(6) yes
C33 . C38 . H381 . 118.7 no
C37 . C38 . H381 . 118.1 no
C35 . C39 . F81 . 112.19(5) yes
C35 . C39 . F90 . 112.16(5) yes
F81 . C39 . F90 . 106.66(5) yes
C35 . C39 . F71 . 112.16(5) yes
F81 . C39 . F71 . 106.65(5) yes
F90 . C39 . F71 . 106.62(5) yes
C35 . C39 . F70 . 112.19(5) yes
C35 . C39 . F91 . 112.16(5) yes
F70 . C39 . F91 . 106.66(5) yes
C35 . C39 . F80 . 112.16(5) yes
F70 . C39 . F80 . 106.64(5) yes
F91 . C39 . F80 . 106.63(5) yes
C37 . C40 . F100 . 110.0(7) yes
C37 . C40 . F120 . 112.4(6) yes
F100 . C40 . F120 . 103.7(8) yes
C37 . C40 . F110 . 114.3(7) yes
F100 . C40 . F110 . 109.0(7) yes
F120 . C40 . F110 . 106.9(7) yes
C42 . C41 . C46 . 115.9(6) yes
C42 . C41 . B1 . 121.2(5) yes
C46 . C41 . B1 . 122.7(6) yes
C41 . C42 . C43 . 121.9(6) yes
C41 . C42 . H421 . 118.3 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 121.4(5) yes
C42 . C43 . C47 . 118.2(4) yes
C44 . C43 . C47 . 120.4(4) yes
C43 . C44 . C45 . 117.5(5) yes
C43 . C44 . H441 . 121.6 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . C46 . 121.3(5) yes
C44 . C45 . C48 . 117.8(4) yes
C46 . C45 . C48 . 120.8(4) yes
C45 . C46 . C41 . 122.0(6) yes
C45 . C46 . H461 . 119.6 no
C41 . C46 . H461 . 118.5 no
C43 . C47 . F130 . 113.86(5) yes
C43 . C47 . F150 . 113.89(5) yes
F130 . C47 . F150 . 104.76(5) yes
C43 . C47 . F141 . 113.84(5) yes
F130 . C47 . F141 . 104.74(5) yes
F150 . C47 . F141 . 104.72(5) yes
C43 . C47 . F131 . 113.84(5) yes
C43 . C47 . F151 . 113.86(5) yes
F131 . C47 . F151 . 104.71(5) yes
C43 . C47 . F140 . 113.89(5) yes
F131 . C47 . F140 . 104.77(5) yes
F151 . C47 . F140 . 104.76(5) yes
C45 . C48 . F180 . 112.80(5) yes
C45 . C48 . F171 . 112.77(5) yes
F180 . C48 . F171 . 105.95(5) yes
C45 . C48 . F160 . 112.79(5) yes
F180 . C48 . F160 . 105.97(5) yes
F171 . C48 . F160 . 105.97(5) yes
C45 . C48 . F170 . 112.80(5) yes
C45 . C48 . F181 . 112.79(5) yes
F170 . C48 . F181 . 105.98(5) yes
C45 . C48 . F161 . 112.78(5) yes
F170 . C48 . F161 . 105.94(5) yes
F181 . C48 . F161 . 105.96(5) yes
C50 . C49 . C54 . 115.8(6) yes
C50 . C49 . B1 . 121.5(5) yes
C54 . C49 . B1 . 122.6(6) yes
C49 . C50 . C51 . 121.5(6) yes
C49 . C50 . H501 . 119.3 no
C51 . C50 . H501 . 119.1 no
C50 . C51 . C52 . 122.0(7) yes
C50 . C51 . C55 . 118.5(7) yes
C52 . C51 . C55 . 119.3(7) yes
C51 . C52 . C53 . 118.5(7) yes
C51 . C52 . H521 . 121.7 no
C53 . C52 . H521 . 119.8 no
C52 . C53 . C54 . 119.1(7) yes
C52 . C53 . C56 . 122.3(7) yes
C54 . C53 . C56 . 118.6(8) yes
C49 . C54 . C53 . 123.0(7) yes
C49 . C54 . H541 . 119.1 no
C53 . C54 . H541 . 117.9 no
C51 . C55 . F200 . 112.4(8) yes
C51 . C55 . F19 . 114.0(8) yes
F200 . C55 . F19 . 102.9(11) yes
C51 . C55 . F210 . 114.0(9) yes
F200 . C55 . F210 . 104.6(10) yes
F19 . C55 . F210 . 107.9(9) yes
C53 . C56 . F220 . 112.3(10) yes
C53 . C56 . F241 . 112.4(9) yes
F220 . C56 . F241 . 108.5(10) yes
C53 . C56 . F231 . 112.9(8) yes
F220 . C56 . F231 . 107.7(11) yes
F241 . C56 . F231 . 102.4(10) yes
C41 . B1 . C25 . 112.0(5) yes
C41 . B1 . C33 . 112.0(5) yes
C25 . B1 . C33 . 102.9(4) yes
C41 . B1 . C49 . 105.1(5) yes
C25 . B1 . C49 . 113.6(5) yes
C33 . B1 . C49 . 111.4(5) yes
C5 . N1 . C1 . 118.7(6) yes
C5 . N1 . Rh1 . 120.3(5) yes
C1 . N1 . Rh1 . 121.0(4) yes
C9 . P1 . C13 . 112.6(4) yes
C9 . P1 . C6 . 105.1(4) yes
C13 . P1 . C6 . 104.0(4) yes
C9 . P1 . Rh1 . 111.7(3) yes
C13 . P1 . Rh1 . 122.4(3) yes
C6 . P1 . Rh1 . 98.0(2) yes
C21 . P2 . C7 . 103.0(5) yes
C21 . P2 . Rh1 . 115.7(4) yes
C7 . P2 . Rh1 . 97.7(2) yes
C21 . P2 . C170 . 101.2(9) yes
C7 . P2 . C170 . 102.4(7) yes
Rh1 . P2 . C170 . 132.3(8) yes
C21 . P2 . C7 . 103.0(5) yes
C21 . P2 . Rh1 . 115.7(4) yes
C7 . P2 . Rh1 . 97.7(2) yes
C21 . P2 . C171 . 125.4(9) yes
C7 . P2 . C171 . 106.7(7) yes
Rh1 . P2 . C171 . 104.4(7) yes
N1 . Rh1 . P2 . 84.45(16) yes
N1 . Rh1 . P1 . 83.10(16) yes
P2 . Rh1 . P1 . 166.49(7) yes
N1 . Rh1 . Cl1 . 178.15(17) yes
P2 . Rh1 . Cl1 . 96.30(8) yes
P1 . Rh1 . Cl1 . 96.00(8) yes
N1 . Rh1 . C8 . 97.1(5) yes
P2 . Rh1 . C8 . 87.6(5) yes
P1 . Rh1 . C8 . 99.1(5) yes
Cl1 . Rh1 . C8 . 84.7(5) yes
N1 . Rh1 . P2 . 84.45(16) yes
N1 . Rh1 . P1 . 83.10(16) yes
P2 . Rh1 . P1 . 166.49(7) yes
N1 . Rh1 . Cl1 . 178.15(17) yes
P2 . Rh1 . Cl1 . 96.30(8) yes
P1 . Rh1 . Cl1 . 96.00(8) yes
N1 . Rh1 . H100 . 90.6 no
P2 . Rh1 . H100 . 76.6 no
P1 . Rh1 . H100 . 98.2 no
Cl1 . Rh1 . H100 . 87.9 no
Cl2 . C8 . Rh1 . 112.5(9) yes
Cl2 . C8 . H81 . 109.1 no
Rh1 . C8 . H81 . 108.7 no
Cl2 . C8 . H82 . 108.7 no
Rh1 . C8 . H82 . 108.3 no
H81 . C8 . H82 . 109.5 no
P2 . C170 . C180 . 107.7(13) yes
P2 . C170 . C190 . 113.8(15) yes
C180 . C170 . C190 . 103.9(17) yes
P2 . C170 . C200 . 110.5(16) yes
C180 . C170 . C200 . 113(2) yes
C190 . C170 . C200 . 108.3(18) yes
C170 . C180 . H1802 . 107.1 no
C170 . C180 . H1801 . 110.7 no
H1802 . C180 . H1801 . 109.5 no
C170 . C180 . H1803 . 109.8 no
H1802 . C180 . H1803 . 109.7 no
H1801 . C180 . H1803 . 110.0 no
C170 . C190 . H1901 . 111.5 no
C170 . C190 . H1902 . 110.8 no
H1901 . C190 . H1902 . 109.5 no
C170 . C190 . H1903 . 106.0 no
H1901 . C190 . H1903 . 109.5 no
H1902 . C190 . H1903 . 109.5 no
C170 . C200 . H2001 . 109.9 no
C170 . C200 . H2002 . 110.9 no
H2001 . C200 . H2002 . 109.5 no
C170 . C200 . H2003 . 107.5 no
H2001 . C200 . H2003 . 109.5 no
H2002 . C200 . H2003 . 109.5 no
H1912 . C191 . H1913 . 110.1 no
H1912 . C191 . C171 . 108.9 no
H1913 . C191 . C171 . 109.5 no
H1912 . C191 . H1911 . 110.3 no
H1913 . C191 . H1911 . 110.0 no
C171 . C191 . H1911 . 108.1 no
C171 . C181 . H1811 . 107.8 no
C171 . C181 . H1813 . 110.9 no
H1811 . C181 . H1813 . 108.5 no
C171 . C181 . H1812 . 109.9 no
H1811 . C181 . H1812 . 91.6 no
H1813 . C181 . H1812 . 125.4 no
C191 . C171 . C181 . 105(2) yes
C191 . C171 . P2 . 112(2) yes
C181 . C171 . P2 . 109.2(12) yes
C191 . C171 . C201 . 112.9(19) yes
C181 . C171 . C201 . 103(2) yes
P2 . C171 . C201 . 113.8(16) yes
C171 . C201 . H2012 . 110.2 no
C171 . C201 . H2011 . 108.4 no
H2012 . C201 . H2011 . 109.8 no
C171 . C201 . H2013 . 108.4 no
H2012 . C201 . H2013 . 110.2 no
H2011 . C201 . H2013 . 109.8 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
C12 . H123 . C1 . 121.7(3) 0.959 2.596 3.205(15) yes
C22 . H223 . C7 . 122.0(4) 1.005 2.506 3.156(15) yes
C8 . H81 . C14 . 122.4(5) 0.950 2.461 3.077(15) yes
C8 . H82 . C171 . 135.6(7) 0.950 1.987 2.748(15) yes
C8 . H82 . C201 . 167.0(15) 0.950 1.449 2.384(15) yes
C190 . H1912 . C200 . 153(3) 0.772 1.790 2.501(15) yes
C201 . H2011 . C8 . 143.3(11) 0.973 1.532 2.384(15) yes
C181 . H1812 . C8 . 133.5(9) 0.952 1.817 2.566(15) yes
C190 . H1902 . C22 . 123.7(8) 0.950 2.190 2.830(15) yes
C200 . H2002 . C23 . 136.9(7) 0.950 2.284 3.048(15) yes
C23 . H233 . C200 . 120.8(6) 0.950 2.449 3.048(15) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 12/01/15 at 11:44:46
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  62,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 102,X'S) H   ( 101,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 113,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 123,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 143,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 163,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 223,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 243,X'S) H   ( 242,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE RH  (   1,X'S) H   ( 100,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   ( 180,X'S) H   (1802,X'S) H   (1801,X'S) H   (1803,X'S) 
RIDE C   ( 190,X'S) H   (1901,X'S) H   (1902,X'S) H   (1903,X'S) 
RIDE C   ( 200,X'S) H   (2001,X'S) H   (2002,X'S) H   (2003,X'S) 
RIDE C   ( 191,X'S) H   (1912,X'S) H   (1913,X'S) H   (1911,X'S) 
RIDE C   ( 181,X'S) H   (1811,X'S) H   (1813,X'S) H   (1812,X'S) 
RIDE C   ( 201,X'S) H   (2012,X'S) H   (2011,X'S) H   (2013,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 12/01/15 at 11:44:46
#
#LIST     16                                                                    
NO 
SAME C(27) C(31) F(11) F(20) F(30) AND 
CONT C(27) C(31) F(20) F(30) F(11) AND 
CONT C(27) C(31) F(30) F(11) F(20) AND 
CONT C(27) C(31) F(10) F(21) F(31) AND 
CONT C(27) C(31) F(21) F(31) F(10) AND 
CONT C(27) C(31) F(31) F(10) F(21) 
DELU 0.015 C(27) C(31) F(11) F(20) F(30) AND 
CONT C(27) C(31) F(20) F(30) F(11) AND 
CONT C(27) C(31) F(30) F(11) F(20) AND 
CONT C(27) C(31) F(10) F(21) F(31) AND 
CONT C(27) C(31) F(21) F(31) F(10) AND 
CONT C(27) C(31) F(31) F(10) F(21) 
SIMU 0.015 C(27) C(31) F(11) F(20) F(30) AND 
CONT C(27) C(31) F(20) F(30) F(11) AND 
CONT C(27) C(31) F(30) F(11) F(20) AND 
CONT C(27) C(31) F(10) F(21) F(31) AND 
CONT C(27) C(31) F(21) F(31) F(10) AND 
CONT C(27) C(31) F(31) F(10) F(21) 
SAME C(35) C(39) F(70) F(80) F(91) AND 
CONT C(35) C(39) F(80) F(91) F(70) AND 
CONT C(35) C(39) F(91) F(70) F(80) AND 
CONT C(35) C(39) F(71) F(81) F(90) AND 
CONT C(35) C(39) F(81) F(90) F(71) AND 
CONT C(35) C(39) F(90) F(71) F(81) 
DELU 0.015 C(35) C(39) F(70) F(80) F(91) AND 
CONT C(35) C(39) F(80) F(91) F(70) AND 
CONT C(35) C(39) F(91) F(70) F(80) AND 
CONT C(35) C(39) F(71) F(81) F(90) AND 
CONT C(35) C(39) F(81) F(90) F(71) AND 
CONT C(35) C(39) F(90) F(71) F(81) 
SIMU 0.015 C(35) C(39) F(70) F(80) F(91) AND 
CONT C(35) C(39) F(80) F(91) F(70) AND 
CONT C(35) C(39) F(91) F(70) F(80) AND 
CONT C(35) C(39) F(71) F(81) F(90) AND 
CONT C(35) C(39) F(81) F(90) F(71) AND 
CONT C(35) C(39) F(90) F(71) F(81) 
SAME C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
DELU 0.015 C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
SIMU 0.015 C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
SAME C(43) C(47) F(130) F(141) F(150) AND 
CONT C(43) C(47) F(141) F(150) F(130) AND 
CONT C(43) C(47) F(150) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(151) AND 
CONT C(43) C(47) F(140) F(151) F(131) AND 
CONT C(43) C(47) F(151) F(131) F(140) 
DELU 0.015 C(43) C(47) F(130) F(141) F(150) AND 
CONT C(43) C(47) F(141) F(150) F(130) AND 
CONT C(43) C(47) F(150) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(151) AND 
CONT C(43) C(47) F(140) F(151) F(131) AND 
CONT C(43) C(47) F(151) F(131) F(140) 
SIMU 0.015 C(43) C(47) F(130) F(141) F(150) AND 
CONT C(43) C(47) F(141) F(150) F(130) AND 
CONT C(43) C(47) F(150) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(151) AND 
CONT C(43) C(47) F(140) F(151) F(131) AND 
CONT C(43) C(47) F(151) F(131) F(140) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_vrf_PLAT412_PNPRhDCM
;
PROBLEM: Short Intra XH3 .. XHn     H1902  ..  H222    ..       1.41 Ang.
RESPONSE: This has arisen due to the fact
that the crystal is a mixture (50:50) of a
HCL complex and a DCM complex.  This is
modelled in one to the tert-butyls
but not another given a somewhat
shorter than expected H-H distance.
;
PROBLEM:
Short
Intra
XH3
..
XHn
H100
..
H242
..
1.79
Ang.
RESPONSE:
This
has
arisen
due
to
the
fact
that
the
crystal
is
a
mixture
(50:50)
of
a
HCL
complex
and
a
DCM
complex.
This
is
modelled
in
one
to
the
tert-butyls
but
not
another
given
a
somewhat
shorter
than
expected
H-H
distance.
;
PROBLEM: Short Intra XH3 .. XHn     H100   ..  H242    ..       1.79 Ang.
RESPONSE: This has arisen due to the
fact that the crystal is a mixture (50:50)
of a HCL complex and a DCM complex.  This
is modelled in one to the tert-butyls
but not another given a somewhat
shorter than expected H-H distance.
;
_vrf_DIFMX01_PNPRhDCM            
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      5.250
            Test value =      4.500
RESPONSE: This is probably due to
residual solvent due to the HCl complex
present.  SQUEEZE was not attempted due to
the manifold disorder present.
;
_vrf_PLAT097_PNPRhDCM            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.25 eA-3 
RESPONSE: This is probably due to residual
solvent due to the HCl complex present.
SQUEEZE was not attempted due to the
manifold disorder present.
;
_vrf_PLAT601_PNPRhDCM            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        133 Ang3
RESPONSE: This is probably occupied by residual solvent due to the HCl complex present.  SQUEEZE was not attempted due to the manifold disorder present.
;

# end Validation Reply Form
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1044743'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_audit_creation_date             2014-09-04
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'E:\Weller\123SDP14\Solve\123SDP1 At 17: 3 on'
_chemical_name_systematic        '[Rh(PONOP)CO][BArF4]'
_chemical_melting_point          'not measured'


_cell_length_a                   16.8459(2)
_cell_length_b                   18.1341(2)
_cell_length_c                   39.7346(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.1653(13)
_cell_angle_gamma                90
_cell_volume                     12068.1(3)

_refine_special_details          
;
Several of the CF3 groups upon the anion were modelled over two positions 
and restrained to maintain sensible geometries
;


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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            8

# Given Formula = C55 H55 B1 F24 N1 O1 P2 Rh1 
# Dc =      1.52 Fooo =   5616.00 Mu =     38.12 M =   1377.66
# Found Formula = C54 H51 B1 F24.00 N1 O3 P2 Rh1 
# Dc =      1.53 FOOO =   5616.00 Mu =     38.47 M =   1393.62

_chemical_formula_sum            'C54 H51 B1 F24.00 N1 O3 P2 Rh1'
_chemical_formula_moiety         'C54 H51 B1 F24.00 N1 O3 P2 Rh1'
_chemical_compound_source        ?
_chemical_formula_weight         1393.62


_cell_measurement_reflns_used    20377
_cell_measurement_theta_min      3
_cell_measurement_theta_max      75
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5616
_exptl_absorpt_coefficient_mu    3.847

# Sheldrick geometric approximatio 0.83 0.86 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.86
_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    '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            43229
_reflns_number_total             12334
_diffrn_reflns_av_R_equivalents  0.024

# Number of reflections with Friedels Law is 12334 
# Theoretical number of reflections is about 24950 


_diffrn_reflns_theta_min         3.592
_diffrn_reflns_theta_max         75.260
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        73.002
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              -21
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              49

_oxford_diffrn_Wilson_B_factor   1.93
_oxford_diffrn_Wilson_scale      2.06

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

_refine_diff_density_min         -1.40
_refine_diff_density_max         1.57


# 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         12280
_refine_ls_number_restraints     1140
_refine_ls_number_parameters     910
_oxford_refine_ls_R_factor_ref   0.0541
_refine_ls_wR_factor_ref         0.1232
_refine_ls_goodness_of_fit_ref   1.0051
_refine_ls_shift/su_max          0.0341955
_refine_ls_shift/su_mean         0.0007908


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12281
_refine_ls_R_factor_all          0.0541
_refine_ls_wR_factor_all         0.1232

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11379
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_gt          0.1211

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +88.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F10 F 0.0357(3) 0.8375(2) 0.71991(12) 0.0968 1.0000 Uani . . . . . .
F11 F 0.0549(2) 0.88645(17) 0.67264(10) 0.0809 1.0000 Uani . . . . . .
F12 F 0.1500(2) 0.87401(19) 0.71076(11) 0.0817 1.0000 Uani . . . . . .
F19 F 0.4142(2) 0.4941(2) 0.72238(8) 0.0822 1.0000 Uani . . . . . .
F20 F 0.3710(2) 0.39547(17) 0.69812(9) 0.0714 1.0000 Uani . . . . . .
F21 F 0.28904(19) 0.47357(19) 0.71310(8) 0.0634 1.0000 Uani . . . . . .
F31 F 0.1485(2) 0.53352(18) 0.49798(8) 0.0672 1.0000 Uani . . . . . .
F32 F 0.0975(2) 0.50540(15) 0.54340(7) 0.0591 1.0000 Uani . . . . . .
F33 F 0.03187(17) 0.56927(16) 0.50494(7) 0.0537 1.0000 Uani . . . . . .
C1 C 0.7629(2) 0.6626(2) 0.71991(9) 0.0290 1.0000 Uani . . . . . .
C2 C 0.7292(3) 0.6919(4) 0.75143(11) 0.0527 1.0000 Uani . . . . . .
C3 C 0.7874(3) 0.5814(3) 0.72470(14) 0.0536 1.0000 Uani . . . . . .
C4 C 0.8368(3) 0.7073(3) 0.71347(12) 0.0446 1.0000 Uani . . . . . .
C5 C 0.5907(2) 0.6385(2) 0.68289(10) 0.0289 1.0000 Uani . . . . . .
C6 C 0.5453(3) 0.6586(3) 0.64851(12) 0.0454 1.0000 Uani . . . . . .
C7 C 0.5492(3) 0.6755(3) 0.71064(13) 0.0512 1.0000 Uani . . . . . .
C8 C 0.5921(3) 0.5547(3) 0.68710(17) 0.0571 1.0000 Uani . . . . . .
C9 C 0.6946(2) 0.79959(19) 0.65074(9) 0.0240 1.0000 Uani . . . . . .
C10 C 0.6807(2) 0.8744(2) 0.64882(10) 0.0302 1.0000 Uani . . . . . .
C11 C 0.6958(3) 0.9103(2) 0.61946(11) 0.0359 1.0000 Uani . . . . . .
C12 C 0.7240(2) 0.8722(2) 0.59297(10) 0.0327 1.0000 Uani . . . . . .
C13 C 0.7367(2) 0.7976(2) 0.59696(9) 0.0262 1.0000 Uani . . . . . .
C14 C 0.8935(3) 0.6687(3) 0.57436(12) 0.0421 1.0000 Uani . . . . . .
C15 C 0.9303(3) 0.7087(3) 0.60648(14) 0.0521 1.0000 Uani . . . . . .
C16 C 0.9231(3) 0.5885(3) 0.57478(14) 0.0574 1.0000 Uani . . . . . .
C17 C 0.9170(3) 0.7110(3) 0.54346(14) 0.0590 1.0000 Uani . . . . . .
C18 C 0.7207(3) 0.6261(2) 0.54212(11) 0.0413 1.0000 Uani . . . . . .
C19 C 0.7154(4) 0.5428(3) 0.54910(13) 0.0582 1.0000 Uani . . . . . .
C20 C 0.7496(4) 0.6377(3) 0.50711(12) 0.0560 1.0000 Uani . . . . . .
C21 C 0.6377(3) 0.6607(3) 0.54267(14) 0.0561 1.0000 Uani . . . . . .
C22 C 0.7662(3) 0.5503(2) 0.63494(11) 0.0400 1.0000 Uani . . . . . .
C50 C 0.1871(2) 0.69356(19) 0.64818(9) 0.0225 1.0000 Uani . . . . . .
C51 C 0.1640(2) 0.7610(2) 0.66109(9) 0.0271 1.0000 Uani . . . . . .
C52 C 0.1031(2) 0.7664(2) 0.68202(10) 0.0303 1.0000 Uani . . . . . .
C53 C 0.0608(2) 0.7050(2) 0.69031(10) 0.0296 1.0000 Uani . . . . . .
C54 C 0.08021(18) 0.63776(17) 0.67700(8) 0.0268 1.0000 Uani D . . . . .
C55 C 0.1418(2) 0.63253(19) 0.65625(9) 0.0243 1.0000 Uani . . . . . .
C56 C 0.0855(3) 0.8407(3) 0.69624(14) 0.0473 1.0000 Uani . . . . . .
C57 C 0.03576(13) 0.57004(11) 0.68505(6) 0.0397 1.0000 Uani D . . . . .
C58 C 0.3075(2) 0.60794(19) 0.62996(9) 0.0242 1.0000 Uani . . . . . .
C59 C 0.3488(2) 0.5759(2) 0.60468(10) 0.0290 1.0000 Uani . . . . . .
C60 C 0.3910(2) 0.5105(2) 0.60992(9) 0.0345 1.0000 Uani D . . . . .
C61 C 0.3946(2) 0.4734(2) 0.64071(11) 0.0330 1.0000 Uani . . . . . .
C62 C 0.3557(2) 0.5050(2) 0.66614(10) 0.0298 1.0000 Uani . . . . . .
C63 C 0.3147(2) 0.5713(2) 0.66096(9) 0.0264 1.0000 Uani . . . . . .
C64 C 0.43391(16) 0.47921(15) 0.58196(7) 0.0556 1.0000 Uani D . . . . .
C65 C 0.3580(3) 0.4675(3) 0.69990(12) 0.0401 1.0000 Uani . . . . . .
C66 C 0.3268(2) 0.75070(19) 0.63134(9) 0.0237 1.0000 Uani . . . . . .
C67 C 0.3474(2) 0.7782(2) 0.66395(9) 0.0257 1.0000 Uani . . . . . .
C68 C 0.4056(2) 0.83194(17) 0.67095(8) 0.0317 1.0000 Uani D . . . . .
C69 C 0.4468(2) 0.8603(2) 0.64551(10) 0.0304 1.0000 Uani . . . . . .
C70 C 0.4300(2) 0.8326(2) 0.61352(9) 0.0423 1.0000 Uani D . . . . .
C71 C 0.3708(2) 0.7782(2) 0.60634(9) 0.0276 1.0000 Uani . . . . . .
C72 C 0.42115(13) 0.86297(11) 0.70577(4) 0.0431 1.0000 Uani D . . . . .
C73 C 0.47335(14) 0.85930(13) 0.58542(5) 0.0574 1.0000 Uani D . . . . .
C74 C 0.2137(2) 0.69036(19) 0.58505(9) 0.0234 1.0000 Uani . . . . . .
C75 C 0.1818(2) 0.6267(2) 0.56888(9) 0.0255 1.0000 Uani . . . . . .
C76 C 0.1382(2) 0.6287(2) 0.53718(9) 0.0258 1.0000 Uani . . . . . .
C77 C 0.1257(2) 0.6944(2) 0.51978(9) 0.0298 1.0000 Uani . . . . . .
C78 C 0.1559(2) 0.75835(18) 0.53523(9) 0.0325 1.0000 Uani D . . . . .
C79 C 0.1982(2) 0.7564(2) 0.56738(10) 0.0279 1.0000 Uani . . . . . .
C80 C 0.1057(3) 0.5591(2) 0.52116(10) 0.0369 1.0000 Uani . . . . . .
C81 C 0.14180(16) 0.83069(12) 0.51740(7) 0.0548 1.0000 Uani D . . . . .
B1 B 0.2592(2) 0.6861(2) 0.62367(10) 0.0227 1.0000 Uani . . . . . .
N1 N 0.72272(17) 0.76106(16) 0.62540(7) 0.0230 1.0000 Uani . . . . . .
O1 O 0.68013(15) 0.76210(13) 0.67882(6) 0.0260 1.0000 Uani . . . . . .
O2 O 0.76488(17) 0.75810(14) 0.57196(6) 0.0309 1.0000 Uani . . . . . .
O3 O 0.7794(3) 0.48911(18) 0.63770(10) 0.0630 1.0000 Uani . . . . . .
P1 P 0.69442(5) 0.67043(5) 0.68042(2) 0.0215 1.0000 Uani . . . . . .
P2 P 0.78453(6) 0.66796(5) 0.57801(2) 0.0291 1.0000 Uani . . . . . .
Rh1 Rh 0.745052(16) 0.650238(14) 0.630390(6) 0.0241 1.0000 Uani . . . . . .
F170 F 0.3864(3) 0.4668(4) 0.55426(13) 0.0825 0.5709 Uani D . . 1 1 .
F171 F 0.4128(5) 0.5103(4) 0.55263(14) 0.0873 0.4291 Uani D . . 1 2 .
F180 F 0.4212(5) 0.4086(3) 0.57736(18) 0.0742 0.4291 Uani D . . 1 2 .
F181 F 0.4690(4) 0.4161(3) 0.59001(13) 0.0935 0.5709 Uani D . . 1 1 .
F160 F 0.4899(4) 0.5227(3) 0.57318(16) 0.0845 0.5709 Uani D . . 1 1 .
F161 F 0.5115(3) 0.4869(5) 0.58747(16) 0.0841 0.4291 Uani D . . 1 2 .
F250 F 0.4294(4) 0.9062(6) 0.5643(2) 0.0589 0.1802 Uani D . . 2 2 .
F251 F 0.4261(2) 0.8701(2) 0.55696(8) 0.0801 0.8198 Uani D . . 2 1 .
F270 F 0.4956(7) 0.8047(3) 0.5656(2) 0.0568 0.1802 Uani D . . 2 2 .
F271 F 0.5297(2) 0.8126(2) 0.57758(10) 0.0791 0.8198 Uani D . . 2 1 .
F260 F 0.5400(5) 0.8957(6) 0.59600(9) 0.0622 0.1802 Uani D . . 2 2 .
F261 F 0.51087(18) 0.92366(17) 0.59225(7) 0.0466 0.8198 Uani D . . 2 1 .
F290 F 0.1073(4) 0.8238(2) 0.48630(12) 0.1103 0.6805 Uani D . . 3 2 .
F291 F 0.1577(6) 0.8288(3) 0.48582(16) 0.0631 0.3195 Uani D . . 3 1 .
F300 F 0.0681(4) 0.8532(3) 0.5163(2) 0.0805 0.3195 Uani D . . 3 1 .
F301 F 0.0959(3) 0.8750(2) 0.53262(14) 0.0912 0.6805 Uani D . . 3 2 .
F280 F 0.1849(5) 0.8836(3) 0.53144(18) 0.0877 0.3195 Uani D . . 3 1 .
F281 F 0.2081(3) 0.8679(2) 0.51488(13) 0.0687 0.6805 Uani D . . 3 2 .
F130 F 0.0725(3) 0.5089(3) 0.67805(16) 0.0680 0.4848 Uani D . . 4 1 .
F131 F 0.0835(2) 0.5134(3) 0.69366(16) 0.0600 0.5152 Uani D . . 4 2 .
F140 F -0.0364(3) 0.5660(2) 0.66800(14) 0.0612 0.4848 Uani D . . 4 1 .
F141 F -0.0139(4) 0.5471(3) 0.65960(13) 0.0870 0.5152 Uani D . . 4 2 .
F150 F -0.0073(3) 0.5793(2) 0.71039(15) 0.0597 0.5152 Uani D . . 4 2 .
F151 F 0.0243(3) 0.5654(2) 0.71736(12) 0.0526 0.4848 Uani D . . 4 1 .
H21 H 0.7098 0.7415 0.7474 0.0796 1.0000 Uiso R . . . . .
H23 H 0.7714 0.6923 0.7700 0.0795 1.0000 Uiso R . . . . .
H22 H 0.6859 0.6605 0.7570 0.0798 1.0000 Uiso R . . . . .
H31 H 0.8089 0.5638 0.7046 0.0843 1.0000 Uiso R . . . . .
H33 H 0.8266 0.5780 0.7442 0.0835 1.0000 Uiso R . . . . .
H32 H 0.7413 0.5530 0.7289 0.0838 1.0000 Uiso R . . . . .
H41 H 0.8570 0.6921 0.6923 0.0701 1.0000 Uiso R . . . . .
H43 H 0.8778 0.6982 0.7319 0.0696 1.0000 Uiso R . . . . .
H42 H 0.8230 0.7593 0.7130 0.0703 1.0000 Uiso R . . . . .
H61 H 0.5722 0.6363 0.6306 0.0688 1.0000 Uiso R . . . . .
H63 H 0.5449 0.7115 0.6458 0.0691 1.0000 Uiso R . . . . .
H62 H 0.4914 0.6401 0.6476 0.0691 1.0000 Uiso R . . . . .
H71 H 0.5711 0.6573 0.7326 0.0789 1.0000 Uiso R . . . . .
H73 H 0.5560 0.7282 0.7094 0.0794 1.0000 Uiso R . . . . .
H72 H 0.4929 0.6638 0.7069 0.0790 1.0000 Uiso R . . . . .
H81 H 0.6173 0.5414 0.7093 0.0862 1.0000 Uiso R . . . . .
H83 H 0.5375 0.5367 0.6840 0.0858 1.0000 Uiso R . . . . .
H82 H 0.6225 0.5333 0.6702 0.0861 1.0000 Uiso R . . . . .
H101 H 0.6617 0.8990 0.6673 0.0371 1.0000 Uiso R . . . . .
H111 H 0.6872 0.9617 0.6176 0.0424 1.0000 Uiso R . . . . .
H121 H 0.7351 0.8959 0.5728 0.0406 1.0000 Uiso R . . . . .
H151 H 0.9120 0.7594 0.6066 0.0800 1.0000 Uiso R . . . . .
H153 H 0.9876 0.7080 0.6065 0.0800 1.0000 Uiso R . . . . .
H152 H 0.9150 0.6839 0.6265 0.0798 1.0000 Uiso R . . . . .
H161 H 0.9012 0.5628 0.5545 0.0860 1.0000 Uiso R . . . . .
H162 H 0.9805 0.5879 0.5758 0.0858 1.0000 Uiso R . . . . .
H163 H 0.9073 0.5627 0.5946 0.0859 1.0000 Uiso R . . . . .
H172 H 0.9025 0.6819 0.5233 0.0878 1.0000 Uiso R . . . . .
H171 H 0.9739 0.7187 0.5464 0.0879 1.0000 Uiso R . . . . .
H173 H 0.8898 0.7580 0.5422 0.0881 1.0000 Uiso R . . . . .
H192 H 0.6897 0.5360 0.5695 0.0887 1.0000 Uiso R . . . . .
H191 H 0.7691 0.5218 0.5517 0.0887 1.0000 Uiso R . . . . .
H193 H 0.6840 0.5202 0.5303 0.0889 1.0000 Uiso R . . . . .
H202 H 0.7561 0.6903 0.5033 0.0856 1.0000 Uiso R . . . . .
H201 H 0.8002 0.6122 0.5062 0.0863 1.0000 Uiso R . . . . .
H203 H 0.7093 0.6176 0.4902 0.0862 1.0000 Uiso R . . . . .
H212 H 0.6397 0.7129 0.5369 0.0852 1.0000 Uiso R . . . . .
H211 H 0.6205 0.6540 0.5652 0.0847 1.0000 Uiso R . . . . .
H213 H 0.6010 0.6353 0.5265 0.0850 1.0000 Uiso R . . . . .
H511 H 0.1905 0.8049 0.6557 0.0329 1.0000 Uiso R . . . . .
H531 H 0.0190 0.7085 0.7045 0.0358 1.0000 Uiso R . . . . .
H551 H 0.1533 0.5855 0.6476 0.0301 1.0000 Uiso R . . . . .
H591 H 0.3478 0.5999 0.5832 0.0358 1.0000 Uiso R . . . . .
H611 H 0.4220 0.4285 0.6441 0.0403 1.0000 Uiso R . . . . .
H631 H 0.2888 0.5920 0.6790 0.0322 1.0000 Uiso R . . . . .
H671 H 0.3207 0.7598 0.6818 0.0326 1.0000 Uiso R . . . . .
H691 H 0.4863 0.8973 0.6504 0.0373 1.0000 Uiso R . . . . .
H711 H 0.3602 0.7594 0.5840 0.0339 1.0000 Uiso R . . . . .
H751 H 0.1905 0.5803 0.5797 0.0312 1.0000 Uiso R . . . . .
H771 H 0.0967 0.6954 0.4982 0.0365 1.0000 Uiso R . . . . .
H791 H 0.2168 0.8013 0.5774 0.0340 1.0000 Uiso R . . . . .
F240 F 0.3686(2) 0.91480(19) 0.71188(7) 0.0719 0.7975 Uani D . . 5 1 .
F241 F 0.3928(5) 0.9313(4) 0.70797(9) 0.0447 0.2025 Uani D . . 5 2 .
F220 F 0.4930(2) 0.89388(17) 0.71153(6) 0.0579 0.7975 Uani D . . 5 1 .
F221 F 0.4996(4) 0.8667(5) 0.71652(12) 0.0426 0.2025 Uani D . . 5 2 .
F230 F 0.3882(5) 0.8233(4) 0.72851(12) 0.0440 0.2025 Uani D . . 5 2 .
F231 F 0.41758(17) 0.81180(15) 0.72974(6) 0.0362 0.7975 Uani D . . 5 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7562(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F10 . C56 . 1.327(6) yes
F11 . C56 . 1.315(6) yes
F12 . C56 . 1.322(6) yes
F19 . C65 . 1.322(5) yes
F20 . C65 . 1.327(5) yes
F21 . C65 . 1.329(5) yes
F31 . C80 . 1.313(5) yes
F32 . C80 . 1.332(5) yes
F33 . C80 . 1.351(5) yes
C1 . C2 . 1.525(6) yes
C1 . C3 . 1.537(6) yes
C1 . C4 . 1.530(6) yes
C1 . P1 . 1.850(4) yes
C2 . H21 . 0.965 no
C2 . H23 . 0.967 no
C2 . H22 . 0.968 no
C3 . H31 . 0.966 no
C3 . H33 . 0.964 no
C3 . H32 . 0.962 no
C4 . H41 . 0.978 no
C4 . H43 . 0.965 no
C4 . H42 . 0.970 no
C5 . C6 . 1.536(6) yes
C5 . C7 . 1.523(6) yes
C5 . C8 . 1.529(6) yes
C5 . P1 . 1.853(4) yes
C6 . H61 . 0.973 no
C6 . H63 . 0.965 no
C6 . H62 . 0.964 no
C7 . H71 . 0.967 no
C7 . H73 . 0.966 no
C7 . H72 . 0.967 no
C8 . H81 . 0.967 no
C8 . H83 . 0.970 no
C8 . H82 . 0.970 no
C9 . C10 . 1.377(5) yes
C9 . N1 . 1.353(4) yes
C9 . O1 . 1.351(4) yes
C10 . C11 . 1.383(6) yes
C10 . H101 . 0.943 no
C11 . C12 . 1.385(6) yes
C11 . H111 . 0.944 no
C12 . C13 . 1.376(5) yes
C12 . H121 . 0.945 no
C13 . N1 . 1.353(5) yes
C13 . O2 . 1.352(4) yes
C14 . C15 . 1.540(7) yes
C14 . C16 . 1.537(7) yes
C14 . C17 . 1.536(6) yes
C14 . P2 . 1.856(5) yes
C15 . H151 . 0.969 no
C15 . H153 . 0.965 no
C15 . H152 . 0.972 no
C16 . H161 . 0.969 no
C16 . H162 . 0.964 no
C16 . H163 . 0.976 no
C17 . H172 . 0.968 no
C17 . H171 . 0.963 no
C17 . H173 . 0.966 no
C18 . C19 . 1.540(6) yes
C18 . C20 . 1.537(6) yes
C18 . C21 . 1.535(7) yes
C18 . P2 . 1.853(5) yes
C19 . H192 . 0.965 no
C19 . H191 . 0.977 no
C19 . H193 . 0.959 no
C20 . H202 . 0.974 no
C20 . H201 . 0.974 no
C20 . H203 . 0.973 no
C21 . H212 . 0.976 no
C21 . H211 . 0.977 no
C21 . H213 . 0.959 no
C22 . O3 . 1.134(5) yes
C22 . Rh1 . 1.852(4) yes
C50 . C51 . 1.397(5) yes
C50 . C55 . 1.401(5) yes
C50 . B1 . 1.641(5) yes
C51 . C52 . 1.392(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.381(6) yes
C52 . C56 . 1.502(6) yes
C53 . C54 . 1.383(5) yes
C53 . H531 . 0.949 no
C54 . C55 . 1.396(5) yes
C54 . C57 . 1.491(3) yes
C55 . H551 . 0.946 no
C57 . F130 . 1.314(5) yes
C57 . F140 . 1.329(5) yes
C57 . F151 . 1.321(5) yes
C57 . F131 . 1.327(5) yes
C57 . F141 . 1.309(5) yes
C57 . F150 . 1.314(5) yes
C58 . C59 . 1.407(5) yes
C58 . C63 . 1.393(5) yes
C58 . B1 . 1.640(5) yes
C59 . C60 . 1.387(5) yes
C59 . H591 . 0.956 no
C60 . C61 . 1.392(6) yes
C60 . C64 . 1.501(3) yes
C61 . C62 . 1.386(6) yes
C61 . H611 . 0.939 no
C62 . C63 . 1.392(5) yes
C62 . C65 . 1.501(6) yes
C63 . H631 . 0.953 no
C64 . F170 . 1.309(5) yes
C64 . F181 . 1.312(5) yes
C64 . F160 . 1.306(5) yes
C64 . F171 . 1.309(5) yes
C64 . F180 . 1.308(5) yes
C64 . F161 . 1.310(5) yes
C66 . C67 . 1.397(5) yes
C66 . C71 . 1.394(5) yes
C66 . B1 . 1.640(5) yes
C67 . C68 . 1.389(5) yes
C67 . H671 . 0.942 no
C68 . C69 . 1.385(5) yes
C68 . C72 . 1.491(3) yes
C69 . C70 . 1.368(5) yes
C69 . H691 . 0.951 no
C70 . C71 . 1.410(5) yes
C70 . C73 . 1.480(3) yes
C71 . H711 . 0.950 no
C72 . F240 . 1.331(4) yes
C72 . F220 . 1.331(3) yes
C72 . F231 . 1.336(3) yes
C72 . F241 . 1.335(6) yes
C72 . F221 . 1.346(6) yes
C72 . F230 . 1.323(6) yes
C73 . F251 . 1.326(4) yes
C73 . F271 . 1.335(4) yes
C73 . F261 . 1.341(3) yes
C73 . F250 . 1.356(6) yes
C73 . F270 . 1.342(6) yes
C73 . F260 . 1.332(6) yes
C74 . C75 . 1.401(5) yes
C74 . C79 . 1.399(5) yes
C74 . B1 . 1.641(5) yes
C75 . C76 . 1.389(5) yes
C75 . H751 . 0.948 no
C76 . C77 . 1.382(5) yes
C76 . C80 . 1.491(5) yes
C77 . C78 . 1.384(5) yes
C77 . H771 . 0.940 no
C78 . C79 . 1.395(5) yes
C78 . C81 . 1.498(3) yes
C79 . H791 . 0.945 no
C81 . F291 . 1.312(6) yes
C81 . F300 . 1.304(6) yes
C81 . F280 . 1.292(6) yes
C81 . F290 . 1.314(4) yes
C81 . F301 . 1.307(5) yes
C81 . F281 . 1.317(4) yes
N1 . Rh1 . 2.050(3) yes
O1 . P1 . 1.680(3) yes
O2 . P2 . 1.680(3) yes
P1 . Rh1 . 2.2755(9) yes
P2 . Rh1 . 2.2747(10) 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 . C3 . 110.5(4) yes
C2 . C1 . C4 . 109.6(4) yes
C3 . C1 . C4 . 108.4(4) yes
C2 . C1 . P1 . 114.6(3) yes
C3 . C1 . P1 . 108.3(3) yes
C4 . C1 . P1 . 105.2(3) yes
C1 . C2 . H21 . 109.6 no
C1 . C2 . H23 . 108.7 no
H21 . C2 . H23 . 109.1 no
C1 . C2 . H22 . 109.7 no
H21 . C2 . H22 . 109.7 no
H23 . C2 . H22 . 110.0 no
C1 . C3 . H31 . 109.4 no
C1 . C3 . H33 . 108.3 no
H31 . C3 . H33 . 111.1 no
C1 . C3 . H32 . 108.8 no
H31 . C3 . H32 . 110.5 no
H33 . C3 . H32 . 108.8 no
C1 . C4 . H41 . 111.0 no
C1 . C4 . H43 . 108.1 no
H41 . C4 . H43 . 108.5 no
C1 . C4 . H42 . 108.6 no
H41 . C4 . H42 . 111.1 no
H43 . C4 . H42 . 109.4 no
C6 . C5 . C7 . 108.4(4) yes
C6 . C5 . C8 . 109.4(4) yes
C7 . C5 . C8 . 111.1(4) yes
C6 . C5 . P1 . 105.2(3) yes
C7 . C5 . P1 . 114.2(3) yes
C8 . C5 . P1 . 108.2(3) yes
C5 . C6 . H61 . 109.0 no
C5 . C6 . H63 . 109.3 no
H61 . C6 . H63 . 109.2 no
C5 . C6 . H62 . 109.1 no
H61 . C6 . H62 . 109.9 no
H63 . C6 . H62 . 110.3 no
C5 . C7 . H71 . 110.0 no
C5 . C7 . H73 . 109.5 no
H71 . C7 . H73 . 110.2 no
C5 . C7 . H72 . 108.2 no
H71 . C7 . H72 . 109.6 no
H73 . C7 . H72 . 109.2 no
C5 . C8 . H81 . 110.4 no
C5 . C8 . H83 . 108.5 no
H81 . C8 . H83 . 110.4 no
C5 . C8 . H82 . 109.0 no
H81 . C8 . H82 . 108.6 no
H83 . C8 . H82 . 110.0 no
C10 . C9 . N1 . 122.6(3) yes
C10 . C9 . O1 . 119.8(3) yes
N1 . C9 . O1 . 117.6(3) yes
C9 . C10 . C11 . 117.7(4) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 122.8 no
C10 . C11 . C12 . 121.0(4) yes
C10 . C11 . H111 . 119.2 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 117.7(4) yes
C11 . C12 . H121 . 122.2 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . N1 . 122.6(3) yes
C12 . C13 . O2 . 120.0(3) yes
N1 . C13 . O2 . 117.4(3) yes
C15 . C14 . C16 . 109.6(4) yes
C15 . C14 . C17 . 108.1(4) yes
C16 . C14 . C17 . 111.8(4) yes
C15 . C14 . P2 . 104.6(3) yes
C16 . C14 . P2 . 108.4(4) yes
C17 . C14 . P2 . 114.1(3) yes
C14 . C15 . H151 . 110.5 no
C14 . C15 . H153 . 108.0 no
H151 . C15 . H153 . 109.3 no
C14 . C15 . H152 . 110.0 no
H151 . C15 . H152 . 108.9 no
H153 . C15 . H152 . 110.2 no
C14 . C16 . H161 . 110.6 no
C14 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 108.6 no
C14 . C16 . H163 . 110.3 no
H161 . C16 . H163 . 109.2 no
H162 . C16 . H163 . 108.7 no
C14 . C17 . H172 . 108.9 no
C14 . C17 . H171 . 108.4 no
H172 . C17 . H171 . 109.8 no
C14 . C17 . H173 . 108.8 no
H172 . C17 . H173 . 111.1 no
H171 . C17 . H173 . 109.8 no
C19 . C18 . C20 . 109.1(4) yes
C19 . C18 . C21 . 109.0(5) yes
C20 . C18 . C21 . 109.6(4) yes
C19 . C18 . P2 . 107.6(3) yes
C20 . C18 . P2 . 115.2(4) yes
C21 . C18 . P2 . 106.1(3) yes
C18 . C19 . H192 . 108.4 no
C18 . C19 . H191 . 109.3 no
H192 . C19 . H191 . 110.7 no
C18 . C19 . H193 . 108.5 no
H192 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 110.1 no
C18 . C20 . H202 . 108.9 no
C18 . C20 . H201 . 109.5 no
H202 . C20 . H201 . 110.2 no
C18 . C20 . H203 . 107.8 no
H202 . C20 . H203 . 110.0 no
H201 . C20 . H203 . 110.3 no
C18 . C21 . H212 . 109.8 no
C18 . C21 . H211 . 108.8 no
H212 . C21 . H211 . 110.8 no
C18 . C21 . H213 . 108.6 no
H212 . C21 . H213 . 110.1 no
H211 . C21 . H213 . 108.7 no
O3 . C22 . Rh1 . 179.8(5) yes
C51 . C50 . C55 . 115.2(3) yes
C51 . C50 . B1 . 123.0(3) yes
C55 . C50 . B1 . 121.8(3) yes
C50 . C51 . C52 . 122.3(3) yes
C50 . C51 . H511 . 119.6 no
C52 . C51 . H511 . 118.1 no
C51 . C52 . C53 . 121.2(3) yes
C51 . C52 . C56 . 118.5(4) yes
C53 . C52 . C56 . 120.3(4) yes
C52 . C53 . C54 . 118.1(3) yes
C52 . C53 . H531 . 121.5 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 120.5(3) yes
C53 . C54 . C57 . 120.0(2) yes
C55 . C54 . C57 . 119.5(2) yes
C50 . C55 . C54 . 122.6(3) yes
C50 . C55 . H551 . 119.4 no
C54 . C55 . H551 . 117.9 no
C52 . C56 . F10 . 113.1(4) yes
C52 . C56 . F12 . 112.8(4) yes
F10 . C56 . F12 . 105.3(5) yes
C52 . C56 . F11 . 112.1(4) yes
F10 . C56 . F11 . 107.7(4) yes
F12 . C56 . F11 . 105.3(4) yes
C54 . C57 . F130 . 112.99(6) yes
C54 . C57 . F140 . 112.88(6) yes
F130 . C57 . F140 . 105.79(6) yes
C54 . C57 . F151 . 112.97(6) yes
F130 . C57 . F151 . 105.84(6) yes
F140 . C57 . F151 . 105.72(6) yes
C54 . C57 . F131 . 112.88(6) yes
C54 . C57 . F141 . 112.97(6) yes
F131 . C57 . F141 . 105.79(6) yes
C54 . C57 . F150 . 112.99(6) yes
F131 . C57 . F150 . 105.72(6) yes
F141 . C57 . F150 . 105.84(6) yes
C59 . C58 . C63 . 115.6(3) yes
C59 . C58 . B1 . 121.5(3) yes
C63 . C58 . B1 . 122.8(3) yes
C58 . C59 . C60 . 122.0(4) yes
C58 . C59 . H591 . 119.2 no
C60 . C59 . H591 . 118.8 no
C59 . C60 . C61 . 121.3(3) yes
C59 . C60 . C64 . 119.5(3) yes
C61 . C60 . C64 . 119.3(3) yes
C60 . C61 . C62 . 117.5(4) yes
C60 . C61 . H611 . 121.3 no
C62 . C61 . H611 . 121.2 no
C61 . C62 . C63 . 121.0(4) yes
C61 . C62 . C65 . 119.7(4) yes
C63 . C62 . C65 . 119.2(4) yes
C58 . C63 . C62 . 122.5(4) yes
C58 . C63 . H631 . 118.2 no
C62 . C63 . H631 . 119.3 no
C60 . C64 . F170 . 112.84(6) yes
C60 . C64 . F181 . 112.93(6) yes
F170 . C64 . F181 . 105.85(6) yes
C60 . C64 . F160 . 112.88(6) yes
F170 . C64 . F160 . 105.82(6) yes
F181 . C64 . F160 . 105.89(6) yes
C60 . C64 . F171 . 112.94(6) yes
C60 . C64 . F180 . 112.89(6) yes
F171 . C64 . F180 . 105.85(6) yes
C60 . C64 . F161 . 112.85(6) yes
F171 . C64 . F161 . 105.85(6) yes
F180 . C64 . F161 . 105.82(6) yes
C62 . C65 . F21 . 112.1(4) yes
C62 . C65 . F20 . 112.7(4) yes
F21 . C65 . F20 . 105.0(4) yes
C62 . C65 . F19 . 112.7(4) yes
F21 . C65 . F19 . 107.3(4) yes
F20 . C65 . F19 . 106.5(4) yes
C67 . C66 . C71 . 115.7(3) yes
C67 . C66 . B1 . 121.8(3) yes
C71 . C66 . B1 . 122.4(3) yes
C66 . C67 . C68 . 122.5(3) yes
C66 . C67 . H671 . 118.7 no
C68 . C67 . H671 . 118.8 no
C67 . C68 . C69 . 120.8(3) yes
C67 . C68 . C72 . 120.0(2) yes
C69 . C68 . C72 . 119.1(2) yes
C68 . C69 . C70 . 118.2(3) yes
C68 . C69 . H691 . 120.5 no
C70 . C69 . H691 . 121.3 no
C69 . C70 . C71 . 121.1(3) yes
C69 . C70 . C73 . 120.7(3) yes
C71 . C70 . C73 . 118.2(3) yes
C70 . C71 . C66 . 121.7(3) yes
C70 . C71 . H711 . 119.9 no
C66 . C71 . H711 . 118.4 no
C68 . C72 . F240 . 112.45(6) yes
C68 . C72 . F220 . 112.60(6) yes
F240 . C72 . F220 . 106.34(6) yes
C68 . C72 . F231 . 112.51(6) yes
F240 . C72 . F231 . 106.19(6) yes
F220 . C72 . F231 . 106.25(6) yes
C68 . C72 . F241 . 112.51(6) yes
C68 . C72 . F221 . 112.45(6) yes
F241 . C72 . F221 . 106.21(6) yes
C68 . C72 . F230 . 112.58(6) yes
F241 . C72 . F230 . 106.32(6) yes
F221 . C72 . F230 . 106.27(6) yes
C70 . C73 . F251 . 113.06(6) yes
C70 . C73 . F271 . 112.94(6) yes
F251 . C73 . F271 . 105.78(6) yes
C70 . C73 . F261 . 113.11(6) yes
F251 . C73 . F261 . 105.71(6) yes
F271 . C73 . F261 . 105.55(6) yes
C70 . C73 . F250 . 112.96(6) yes
C70 . C73 . F270 . 113.08(6) yes
F250 . C73 . F270 . 105.63(6) yes
C70 . C73 . F260 . 113.09(6) yes
F250 . C73 . F260 . 105.67(6) yes
F270 . C73 . F260 . 105.72(6) yes
C75 . C74 . C79 . 115.7(3) yes
C75 . C74 . B1 . 120.5(3) yes
C79 . C74 . B1 . 123.6(3) yes
C74 . C75 . C76 . 122.3(3) yes
C74 . C75 . H751 . 119.3 no
C76 . C75 . H751 . 118.4 no
C75 . C76 . C77 . 120.9(3) yes
C75 . C76 . C80 . 120.0(3) yes
C77 . C76 . C80 . 119.1(3) yes
C76 . C77 . C78 . 118.2(3) yes
C76 . C77 . H771 . 120.6 no
C78 . C77 . H771 . 121.3 no
C77 . C78 . C79 . 120.8(3) yes
C77 . C78 . C81 . 119.5(3) yes
C79 . C78 . C81 . 119.7(3) yes
C74 . C79 . C78 . 122.1(3) yes
C74 . C79 . H791 . 119.4 no
C78 . C79 . H791 . 118.5 no
C76 . C80 . F33 . 111.4(4) yes
C76 . C80 . F32 . 113.3(3) yes
F33 . C80 . F32 . 105.1(4) yes
C76 . C80 . F31 . 113.2(4) yes
F33 . C80 . F31 . 105.1(3) yes
F32 . C80 . F31 . 108.2(4) yes
C78 . C81 . F291 . 113.03(6) yes
C78 . C81 . F300 . 113.05(6) yes
F291 . C81 . F300 . 105.61(6) yes
C78 . C81 . F280 . 113.13(6) yes
F291 . C81 . F280 . 105.65(6) yes
F300 . C81 . F280 . 105.68(6) yes
C78 . C81 . F290 . 113.14(6) yes
C78 . C81 . F301 . 113.03(6) yes
F290 . C81 . F301 . 105.69(6) yes
C78 . C81 . F281 . 113.06(6) yes
F290 . C81 . F281 . 105.66(6) yes
F301 . C81 . F281 . 105.56(6) yes
C74 . B1 . C50 . 104.5(3) yes
C74 . B1 . C66 . 112.6(3) yes
C50 . B1 . C66 . 111.9(3) yes
C74 . B1 . C58 . 111.0(3) yes
C50 . B1 . C58 . 111.6(3) yes
C66 . B1 . C58 . 105.4(3) yes
C13 . N1 . C9 . 118.4(3) yes
C13 . N1 . Rh1 . 121.0(2) yes
C9 . N1 . Rh1 . 120.7(2) yes
C9 . O1 . P1 . 119.5(2) yes
C13 . O2 . P2 . 119.4(2) yes
C5 . P1 . C1 . 115.90(17) yes
C5 . P1 . O1 . 100.30(15) yes
C1 . P1 . O1 . 100.46(16) yes
C5 . P1 . Rh1 . 116.10(13) yes
C1 . P1 . Rh1 . 118.07(12) yes
O1 . P1 . Rh1 . 101.05(9) yes
C14 . P2 . C18 . 116.0(2) yes
C14 . P2 . O2 . 99.40(18) yes
C18 . P2 . O2 . 101.47(18) yes
C14 . P2 . Rh1 . 117.46(15) yes
C18 . P2 . Rh1 . 116.34(15) yes
O2 . P2 . Rh1 . 101.30(10) yes
N1 . Rh1 . P1 . 81.06(8) yes
N1 . Rh1 . P2 . 80.89(8) yes
P1 . Rh1 . P2 . 161.89(3) yes
N1 . Rh1 . C22 . 179.49(18) yes
P1 . Rh1 . C22 . 99.11(13) yes
P2 . Rh1 . C22 . 98.95(13) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 04/09/14 at 16:44:24
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  23,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  33,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  43,X'S) H   (  42,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  63,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  73,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 171,X'S) H   ( 173,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) H   ( 213,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 04/09/14 at 16:44:24
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(60) C(64) F(160) F(170) F(181) AND 
CONT C(60) C(64) F(170) F(181) F(160) AND 
CONT C(60) C(64) F(181) F(160) F(170) AND 
CONT C(60) C(64) F(161) F(171) F(180) AND 
CONT C(60) C(64) F(171) F(180) F(161) AND 
CONT C(60) C(64) F(180) F(161) F(171) 
DELU 0.015 C(60) C(64) F(160) F(170) F(181) AND 
CONT C(60) C(64) F(170) F(181) F(160) AND 
CONT C(60) C(64) F(181) F(160) F(170) AND 
CONT C(60) C(64) F(161) F(171) F(180) AND 
CONT C(60) C(64) F(171) F(180) F(161) AND 
CONT C(60) C(64) F(180) F(161) F(171) 
SIMU 0.015 C(60) C(64) F(160) F(170) F(181) AND 
CONT C(60) C(64) F(170) F(181) F(160) AND 
CONT C(60) C(64) F(181) F(160) F(170) AND 
CONT C(60) C(64) F(161) F(171) F(180) AND 
CONT C(60) C(64) F(171) F(180) F(161) AND 
CONT C(60) C(64) F(180) F(161) F(171) 
SAME C(70) C(73) F(251) F(261) F(271) AND 
CONT C(70) C(73) F(261) F(271) F(251) AND 
CONT C(70) C(73) F(271) F(251) F(261) AND 
CONT C(70) C(73) F(250) F(260) F(270) AND 
CONT C(70) C(73) F(260) F(270) F(250) AND 
CONT C(70) C(73) F(270) F(250) F(260) 
DELU 0.015 C(70) C(73) F(251) F(261) F(271) AND 
CONT C(70) C(73) F(261) F(271) F(251) AND 
CONT C(70) C(73) F(271) F(251) F(261) AND 
CONT C(70) C(73) F(250) F(260) F(270) AND 
CONT C(70) C(73) F(260) F(270) F(250) AND 
CONT C(70) C(73) F(270) F(250) F(260) 
SIMU 0.005 C(70) C(73) F(251) F(261) F(271) AND 
CONT C(70) C(73) F(261) F(271) F(251) AND 
CONT C(70) C(73) F(271) F(251) F(261) AND 
CONT C(70) C(73) F(250) F(260) F(270) AND 
CONT C(70) C(73) F(260) F(270) F(250) AND 
CONT C(70) C(73) F(270) F(250) F(260) 
SAME C(78) C(81) F(280) F(291) F(300) AND 
CONT C(78) C(81) F(291) F(300) F(280) AND 
CONT C(78) C(81) F(300) F(280) F(291) AND 
CONT C(78) C(81) F(281) F(290) F(301) AND 
CONT C(78) C(81) F(290) F(301) F(281) AND 
CONT C(78) C(81) F(301) F(281) F(290) 
DELU 0.015 C(78) C(81) F(280) F(291) F(300) AND 
CONT C(78) C(81) F(291) F(300) F(280) AND 
CONT C(78) C(81) F(300) F(280) F(291) AND 
CONT C(78) C(81) F(281) F(290) F(301) AND 
CONT C(78) C(81) F(290) F(301) F(281) AND 
CONT C(78) C(81) F(301) F(281) F(290) 
SIMU 0.015 C(78) C(81) F(280) F(291) F(300) AND 
CONT C(78) C(81) F(291) F(300) F(280) AND 
CONT C(78) C(81) F(300) F(280) F(291) AND 
CONT C(78) C(81) F(281) F(290) F(301) AND 
CONT C(78) C(81) F(290) F(301) F(281) AND 
CONT C(78) C(81) F(301) F(281) F(290) 
SAME C(54) C(57) F(130) F(140) F(151) AND 
CONT C(54) C(57) F(140) F(151) F(130) AND 
CONT C(54) C(57) F(151) F(130) F(140) AND 
CONT C(54) C(57) F(131) F(141) F(150) AND 
CONT C(54) C(57) F(141) F(150) F(131) AND 
CONT C(54) C(57) F(150) F(131) F(141) 
DELU 0.015 C(54) C(57) F(130) F(140) F(151) AND 
CONT C(54) C(57) F(140) F(151) F(130) AND 
CONT C(54) C(57) F(151) F(130) F(140) AND 
CONT C(54) C(57) F(131) F(141) F(150) AND 
CONT C(54) C(57) F(141) F(150) F(131) AND 
CONT C(54) C(57) F(150) F(131) F(141) 
SIMU 0.015 C(54) C(57) F(130) F(140) F(151) AND 
CONT C(54) C(57) F(140) F(151) F(130) AND 
CONT C(54) C(57) F(151) F(130) F(140) AND 
CONT C(54) C(57) F(131) F(141) F(150) AND 
CONT C(54) C(57) F(141) F(150) F(131) AND 
CONT C(54) C(57) F(150) F(131) F(141) 
SAME C(68) C(72) F(220) F(231) F(240) AND 
CONT C(68) C(72) F(231) F(240) F(220) AND 
CONT C(68) C(72) F(240) F(220) F(231) AND 
CONT C(68) C(72) F(221) F(230) F(241) AND 
CONT C(68) C(72) F(230) F(241) F(221) AND 
CONT C(68) C(72) F(241) F(221) F(230) 
DELU 0.015 C(68) C(72) F(220) F(231) F(240) AND 
CONT C(68) C(72) F(231) F(240) F(220) AND 
CONT C(68) C(72) F(240) F(220) F(231) AND 
CONT C(68) C(72) F(221) F(230) F(241) AND 
CONT C(68) C(72) F(230) F(241) F(221) AND 
CONT C(68) C(72) F(241) F(221) F(230) 
SIMU 0.005 C(68) C(72) F(220) F(231) F(240) AND 
CONT C(68) C(72) F(231) F(240) F(220) AND 
CONT C(68) C(72) F(240) F(220) F(231) AND 
CONT C(68) C(72) F(221) F(230) F(241) AND 
CONT C(68) C(72) F(230) F(241) F(221) AND 
CONT C(68) C(72) F(241) F(221) F(230) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_RhPONOPDCM
_database_code_depnum_ccdc_archive 'CCDC 1044744'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_audit_creation_date             2015-01-12
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '196fmc14.cif_od At 13:10 on 4/ 3'
_chemical_name_systematic        '[PONOPRhDCM][BArF4]'
_chemical_melting_point          'not measured'
_cell_length_a                   16.9996(5)
_cell_length_b                   18.1716(4)
_cell_length_c                   39.8254(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.458(2)
_cell_angle_gamma                90
_cell_volume                     12224.4(5)

_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 -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C47.25 H46.38 B0.88 Cl1.75 F21 N0.88 O1.75 P1.75 Rh0.88 
# Dc =      1.38 Fooo =   5840.00 Mu =      4.67 M =   1269.22
# Found Formula = C54 H53 B1 Cl2 F24.00 N1 O2 P2 Rh1 
# Dc =      1.58 FOOO =   5840.00 Mu =      5.33 M =   1450.54

_chemical_formula_sum            'C54 H53 B1 Cl2 F24.00 N1 O2 P2 Rh1'
_chemical_formula_moiety         'C32 H12 B F24, C22 H41 Cl2 N O2 P2 Rh'
_chemical_compound_source        SYN
_chemical_formula_weight         1450.54


_cell_measurement_reflns_used    13455
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5840
_exptl_absorpt_coefficient_mu    0.533

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_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_ambient_pressure         101
_diffrn_reflns_number            38940
_reflns_number_total             16021
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 38940 
# Number of reflections with Friedels Law is 16021 
# Theoretical number of reflections is about 18570 


_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         30.452
_diffrn_measured_fraction_theta_max 0.863

_diffrn_reflns_theta_full        25.275
_diffrn_measured_fraction_theta_full 0.968


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_reflns_limit_h_min              -22
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              53

_oxford_diffrn_Wilson_B_factor   1.85
_oxford_diffrn_Wilson_scale      2.36

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

_refine_diff_density_min         -2.06
_refine_diff_density_max         2.00


# 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         15991
_refine_ls_number_restraints     912
_refine_ls_number_parameters     892
_oxford_refine_ls_R_factor_ref   0.0930
_refine_ls_wR_factor_ref         0.1738
_refine_ls_goodness_of_fit_ref   0.9484
_refine_ls_shift/su_max          0.0355163
_refine_ls_shift/su_mean         0.0008024


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15991
_refine_ls_R_factor_all          0.0930
_refine_ls_wR_factor_all         0.1738

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13681
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_gt          0.1692

# 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: 
 0.138E+04 0.215E+04 0.130E+04 526. 116. 
;

# 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 0.4151(2) 0.80775(18) 0.73018(7) 0.0418 1.0000 Uani . . . . . .
F2 F 0.3702(4) 0.9106(3) 0.71198(11) 0.0929 1.0000 Uani . . . . . .
F3 F 0.4930(3) 0.8858(2) 0.71227(8) 0.0680 1.0000 Uani . . . . . .
F10 F 0.4124(3) 0.4885(3) 0.72173(11) 0.0884 1.0000 Uani . . . . . .
F11 F 0.3715(3) 0.3900(2) 0.69686(12) 0.0717 1.0000 Uani . . . . . .
F12 F 0.2892(2) 0.4658(2) 0.71223(10) 0.0591 1.0000 Uani . . . . . .
F16 F 0.0411(3) 0.8294(2) 0.72327(12) 0.0765 1.0000 Uani . . . . . .
F17 F 0.0454(3) 0.8761(2) 0.67461(12) 0.0697 1.0000 Uani . . . . . .
F18 F 0.1490(2) 0.8720(2) 0.70796(12) 0.0670 1.0000 Uani . . . . . .
F19 F 0.1452(3) 0.5318(2) 0.49966(12) 0.0833 1.0000 Uani . . . . . .
F20 F 0.0898(3) 0.50580(18) 0.54371(9) 0.0567 1.0000 Uani . . . . . .
F21 F 0.0312(3) 0.5703(2) 0.50405(10) 0.0644 1.0000 Uani . . . . . .
C1 C 0.7354(3) 0.7943(2) 0.59755(11) 0.0247 1.0000 Uani . . . . . .
C2 C 0.7200(3) 0.8687(3) 0.59387(13) 0.0315 1.0000 Uani . . . . . .
C3 C 0.6907(3) 0.9052(3) 0.62025(14) 0.0357 1.0000 Uani . . . . . .
C4 C 0.6757(3) 0.8678(3) 0.64878(13) 0.0317 1.0000 Uani . . . . . .
C5 C 0.6917(3) 0.7934(2) 0.65072(11) 0.0226 1.0000 Uani . . . . . .
C6 C 0.8970(4) 0.6744(4) 0.57623(16) 0.0459 1.0000 Uani . . . . . .
C7 C 0.9304(4) 0.7122(5) 0.60931(18) 0.0574 1.0000 Uani . . . . . .
C8 C 0.9208(4) 0.7203(5) 0.5468(2) 0.0645 1.0000 Uani . . . . . .
C9 C 0.9308(5) 0.5957(5) 0.5753(2) 0.0718 1.0000 Uani . . . . . .
C10 C 0.7302(4) 0.6272(3) 0.54110(13) 0.0451 1.0000 Uani . . . . . .
C11 C 0.6467(5) 0.6585(5) 0.54053(18) 0.0640 1.0000 Uani . . . . . .
C12 C 0.7618(6) 0.6418(4) 0.50704(15) 0.0666 1.0000 Uani . . . . . .
C13 C 0.7276(6) 0.5436(4) 0.54725(17) 0.0680 1.0000 Uani . . . . . .
C14 C 0.7594(3) 0.6573(3) 0.71950(11) 0.0269 1.0000 Uani . . . . . .
C15 C 0.8334(3) 0.7012(4) 0.71346(14) 0.0420 1.0000 Uani . . . . . .
C16 C 0.7844(4) 0.5763(3) 0.72445(16) 0.0500 1.0000 Uani . . . . . .
C17 C 0.7254(3) 0.6856(4) 0.75048(13) 0.0494 1.0000 Uani . . . . . .
C18 C 0.5890(3) 0.6340(3) 0.68207(12) 0.0263 1.0000 Uani . . . . . .
C19 C 0.5450(3) 0.6506(4) 0.64714(15) 0.0510 1.0000 Uani . . . . . .
C20 C 0.5878(4) 0.5513(3) 0.6881(2) 0.0523 1.0000 Uani . . . . . .
C21 C 0.5472(3) 0.6747(4) 0.70851(17) 0.0483 1.0000 Uani . . . . . .
C22 C 0.7431(4) 0.4553(4) 0.64481(19) 0.0591 1.0000 Uani . . . . . .
C23 C 0.3236(2) 0.7462(2) 0.63211(10) 0.0201 1.0000 Uani . . . . . .
H213 H 0.5681 0.6580 0.7304 0.0741 1.0000 Uiso R . . . . .
C25 C 0.4034(3) 0.8270(2) 0.67149(10) 0.0229 1.0000 Uani . . . . . .
C26 C 0.4432(3) 0.8556(3) 0.64593(12) 0.0291 1.0000 Uani . . . . . .
C27 C 0.4246(2) 0.8287(2) 0.61401(9) 0.0330 1.0000 Uani D . . . . .
C28 C 0.3665(3) 0.7740(3) 0.60716(11) 0.0258 1.0000 Uani . . . . . .
C29 C 0.4196(3) 0.8579(3) 0.70668(12) 0.0335 1.0000 Uani . . . . . .
C30 C 0.46595(18) 0.85654(17) 0.58514(7) 0.0594 1.0000 Uani D . . . . .
C31 C 0.3050(2) 0.6041(2) 0.63032(11) 0.0212 1.0000 Uani . . . . . .
C32 C 0.3442(3) 0.5721(3) 0.60462(12) 0.0260 1.0000 Uani . . . . . .
C33 C 0.3870(2) 0.5065(2) 0.60932(10) 0.0314 1.0000 Uani D . . . . .
C34 C 0.3911(3) 0.4697(3) 0.63993(13) 0.0316 1.0000 Uani . . . . . .
C35 C 0.3539(3) 0.5002(3) 0.66565(12) 0.0275 1.0000 Uani . . . . . .
C36 C 0.3132(2) 0.5662(2) 0.66112(11) 0.0239 1.0000 Uani . . . . . .
C37 C 0.42693(17) 0.47686(17) 0.58072(7) 0.0516 1.0000 Uani D . . . . .
C38 C 0.3577(3) 0.4616(3) 0.69926(14) 0.0383 1.0000 Uani . . . . . .
C39 C 0.1862(2) 0.6879(2) 0.64941(10) 0.0182 1.0000 Uani . . . . . .
C40 C 0.1422(2) 0.6267(2) 0.65748(11) 0.0228 1.0000 Uani . . . . . .
C41 C 0.0816(2) 0.63103(19) 0.67839(10) 0.0245 1.0000 Uani D . . . . .
C42 C 0.0616(3) 0.6975(3) 0.69172(12) 0.0258 1.0000 Uani . . . . . .
C43 C 0.1026(3) 0.7598(2) 0.68360(11) 0.0235 1.0000 Uani . . . . . .
C44 C 0.1630(3) 0.7546(2) 0.66248(11) 0.0225 1.0000 Uani . . . . . .
C45 C 0.03945(16) 0.56243(14) 0.68614(8) 0.0420 1.0000 Uani D . . . . .
C46 C 0.0837(3) 0.8333(3) 0.69760(15) 0.0393 1.0000 Uani . . . . . .
C47 C 0.2107(2) 0.6871(2) 0.58618(10) 0.0209 1.0000 Uani . . . . . .
C48 C 0.1781(3) 0.6244(2) 0.56982(11) 0.0236 1.0000 Uani . . . . . .
C49 C 0.1354(3) 0.6270(2) 0.53806(11) 0.0248 1.0000 Uani . . . . . .
C50 C 0.1239(3) 0.6927(3) 0.52084(11) 0.0291 1.0000 Uani . . . . . .
C51 C 0.1547(3) 0.7558(2) 0.53666(10) 0.0317 1.0000 Uani D . . . . .
C52 C 0.1962(3) 0.7534(2) 0.56877(11) 0.0260 1.0000 Uani . . . . . .
C53 C 0.1027(4) 0.5581(3) 0.52166(13) 0.0397 1.0000 Uani . . . . . .
C54 C 0.1429(2) 0.82877(15) 0.51907(8) 0.0561 1.0000 Uani D . . . . .
B1 B 0.2566(3) 0.6815(2) 0.62465(11) 0.0188 1.0000 Uani . . . . . .
Cl1 Cl 0.79887(10) 0.52829(8) 0.63432(4) 0.0517 1.0000 Uani . . . . . .
Cl2 Cl 0.65712(13) 0.44001(12) 0.61684(5) 0.0686 1.0000 Uani . . . . . .
N1 N 0.7209(2) 0.7558(2) 0.62542(9) 0.0219 1.0000 Uani . . . . . .
O1 O 0.7655(2) 0.75744(19) 0.57268(8) 0.0318 1.0000 Uani . . . . . .
O2 O 0.67780(19) 0.75567(17) 0.67839(8) 0.0257 1.0000 Uani . . . . . .
P1 P 0.78852(8) 0.66866(7) 0.57860(3) 0.0294 1.0000 Uani . . . . . .
P2 P 0.69254(6) 0.66441(6) 0.67944(3) 0.0204 1.0000 Uani . . . . . .
Rh1 Rh 0.74594(2) 0.647810(18) 0.629827(8) 0.0216 1.0000 Uani . . . . . .
H21 H 0.7293 0.8925 0.5744 0.0392 1.0000 Uiso R . . . . .
H31 H 0.6827 0.9555 0.6187 0.0445 1.0000 Uiso R . . . . .
H41 H 0.6561 0.8914 0.6668 0.0383 1.0000 Uiso R . . . . .
H71 H 0.9184 0.6827 0.6281 0.0879 1.0000 Uiso R . . . . .
H73 H 0.9864 0.7164 0.6093 0.0880 1.0000 Uiso R . . . . .
H72 H 0.9082 0.7604 0.6107 0.0879 1.0000 Uiso R . . . . .
H81 H 0.9089 0.6920 0.5265 0.0980 1.0000 Uiso R . . . . .
H83 H 0.9763 0.7301 0.5510 0.0980 1.0000 Uiso R . . . . .
H82 H 0.8908 0.7655 0.5458 0.0980 1.0000 Uiso R . . . . .
H91 H 0.9136 0.5736 0.5538 0.1090 1.0000 Uiso R . . . . .
H93 H 0.9877 0.5985 0.5782 0.1089 1.0000 Uiso R . . . . .
H92 H 0.9129 0.5670 0.5934 0.1089 1.0000 Uiso R . . . . .
H111 H 0.6276 0.6497 0.5620 0.0969 1.0000 Uiso R . . . . .
H112 H 0.6477 0.7104 0.5356 0.0969 1.0000 Uiso R . . . . .
H113 H 0.6135 0.6336 0.5231 0.0971 1.0000 Uiso R . . . . .
H122 H 0.8130 0.6184 0.5067 0.1030 1.0000 Uiso R . . . . .
H121 H 0.7673 0.6942 0.5041 0.1030 1.0000 Uiso R . . . . .
H123 H 0.7248 0.6232 0.4891 0.1031 1.0000 Uiso R . . . . .
H132 H 0.7798 0.5234 0.5529 0.1049 1.0000 Uiso R . . . . .
H131 H 0.6971 0.5340 0.5660 0.1050 1.0000 Uiso R . . . . .
H133 H 0.7017 0.5191 0.5276 0.1049 1.0000 Uiso R . . . . .
H152 H 0.8202 0.7530 0.7111 0.0650 1.0000 Uiso R . . . . .
H151 H 0.8735 0.6942 0.7319 0.0650 1.0000 Uiso R . . . . .
H153 H 0.8525 0.6842 0.6932 0.0650 1.0000 Uiso R . . . . .
H162 H 0.7398 0.5465 0.7284 0.0769 1.0000 Uiso R . . . . .
H161 H 0.8238 0.5736 0.7434 0.0771 1.0000 Uiso R . . . . .
H163 H 0.8058 0.5590 0.7044 0.0771 1.0000 Uiso R . . . . .
H173 H 0.6812 0.6557 0.7548 0.0761 1.0000 Uiso R . . . . .
H172 H 0.7655 0.6832 0.7693 0.0758 1.0000 Uiso R . . . . .
H171 H 0.7089 0.7355 0.7468 0.0757 1.0000 Uiso R . . . . .
H193 H 0.5491 0.7020 0.6424 0.0762 1.0000 Uiso R . . . . .
H192 H 0.4902 0.6383 0.6473 0.0759 1.0000 Uiso R . . . . .
H191 H 0.5665 0.6223 0.6301 0.0760 1.0000 Uiso R . . . . .
H203 H 0.6096 0.5406 0.7108 0.0802 1.0000 Uiso R . . . . .
H202 H 0.5351 0.5332 0.6845 0.0801 1.0000 Uiso R . . . . .
H201 H 0.6187 0.5267 0.6727 0.0799 1.0000 Uiso R . . . . .
H341 H 0.4184 0.4256 0.6428 0.0391 1.0000 Uiso R . . . . .
H212 H 0.5550 0.7268 0.7066 0.0741 1.0000 Uiso R . . . . .
H211 H 0.4921 0.6643 0.7053 0.0740 1.0000 Uiso R . . . . .
H221 H 0.7266 0.4658 0.6674 0.0765 1.0000 Uiso R . . . . .
H222 H 0.7757 0.4099 0.6454 0.0763 1.0000 Uiso R . . . . .
H241 H 0.3204 0.7541 0.6825 0.0243 1.0000 Uiso R . . . . .
H261 H 0.4814 0.8915 0.6504 0.0360 1.0000 Uiso R . . . . .
H281 H 0.3563 0.7563 0.5852 0.0320 1.0000 Uiso R . . . . .
H321 H 0.3419 0.5957 0.5835 0.0319 1.0000 Uiso R . . . . .
H441 H 0.1883 0.7980 0.6568 0.0273 1.0000 Uiso R . . . . .
H361 H 0.2901 0.5863 0.6791 0.0298 1.0000 Uiso R . . . . .
H401 H 0.1539 0.5810 0.6489 0.0280 1.0000 Uiso R . . . . .
H421 H 0.0220 0.7009 0.7059 0.0322 1.0000 Uiso R . . . . .
F51 F 0.5371(6) 0.8825(12) 0.59535(13) 0.0685 0.1327 Uani D . . 4 2 .
H481 H 0.1856 0.5791 0.5806 0.0284 1.0000 Uiso R . . . . .
H501 H 0.0966 0.6941 0.4992 0.0365 1.0000 Uiso R . . . . .
H521 H 0.2142 0.7974 0.5789 0.0309 1.0000 Uiso R . . . . .
F60 F 0.4754(13) 0.8043(5) 0.5627(3) 0.0540 0.1327 Uani D . . 4 2 .
F40 F 0.4263(7) 0.9105(9) 0.5685(4) 0.0681 0.1327 Uani D . . 4 2 .
C24 C 0.3455(2) 0.7730(2) 0.66489(10) 0.0203 1.0000 Uani . . . . . .
F150 F -0.0085(3) 0.5714(2) 0.70914(15) 0.0749 0.7108 Uani D . . 3 1 .
F70 F 0.4831(3) 0.5202(3) 0.57232(13) 0.0776 0.8109 Uani D . . 1 1 .
F141 F -0.0040(4) 0.5351(3) 0.65990(13) 0.0897 0.7108 Uani D . . 3 1 .
F61 F 0.5185(3) 0.8090(3) 0.57616(14) 0.1031 0.8673 Uani D . . 4 1 .
F241 F 0.1025(4) 0.8758(3) 0.53557(16) 0.0754 0.5851 Uani D . . 2 1 .
F81 F 0.4606(3) 0.4121(3) 0.58762(12) 0.0813 0.8109 Uani D . . 1 1 .
F41 F 0.4162(3) 0.8697(3) 0.55801(10) 0.1025 0.8673 Uani D . . 4 1 .
F131 F 0.0875(2) 0.5091(2) 0.69742(16) 0.0578 0.7108 Uani D . . 3 1 .
F231 F 0.2098(3) 0.8619(3) 0.51504(18) 0.0741 0.5851 Uani D . . 2 1 .
F50 F 0.5046(2) 0.9189(2) 0.59268(9) 0.0528 0.8673 Uani D . . 4 1 .
F220 F 0.1042(5) 0.8234(3) 0.48870(15) 0.0940 0.5851 Uani D . . 2 1 .
F90 F 0.3775(3) 0.4674(3) 0.55288(11) 0.0784 0.8109 Uani D . . 1 1 .
F240 F 0.0722(4) 0.8560(4) 0.5204(2) 0.0852 0.4149 Uani D . . 2 2 .
F230 F 0.1921(5) 0.8789(3) 0.53180(18) 0.0753 0.4149 Uani D . . 2 2 .
F140 F -0.0349(4) 0.5613(4) 0.6730(3) 0.0533 0.2892 Uani D . . 3 2 .
F221 F 0.1523(6) 0.8253(3) 0.48672(15) 0.0616 0.4149 Uani D . . 2 2 .
F71 F 0.5046(4) 0.4746(10) 0.5875(2) 0.0624 0.1891 Uani D . . 1 2 .
F151 F 0.0379(6) 0.5516(4) 0.71848(15) 0.0620 0.2892 Uani D . . 3 2 .
F91 F 0.4125(9) 0.5165(7) 0.5529(2) 0.0626 0.1891 Uani D . . 1 2 .
F80 F 0.4045(9) 0.4090(5) 0.5724(3) 0.0620 0.1891 Uani D . . 1 2 .
F130 F 0.0708(5) 0.5035(3) 0.6751(3) 0.0539 0.2892 Uani D . . 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6990(13)
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 . C29 . 1.315(6) yes
F2 . C29 . 1.306(7) yes
F3 . C29 . 1.341(6) yes
F10 . C38 . 1.311(7) yes
F11 . C38 . 1.328(7) yes
F12 . C38 . 1.328(6) yes
F16 . C46 . 1.320(7) yes
F17 . C46 . 1.316(7) yes
F18 . C46 . 1.338(7) yes
F19 . C53 . 1.289(7) yes
F20 . C53 . 1.329(6) yes
F21 . C53 . 1.352(7) yes
C1 . C2 . 1.381(6) yes
C1 . N1 . 1.358(6) yes
C1 . O1 . 1.344(5) yes
C2 . C3 . 1.382(7) yes
C2 . H21 . 0.917 no
C3 . C4 . 1.372(7) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.380(6) yes
C4 . H41 . 0.929 no
C5 . N1 . 1.357(5) yes
C5 . O2 . 1.341(5) yes
C6 . C7 . 1.536(10) yes
C6 . C8 . 1.529(9) yes
C6 . C9 . 1.544(9) yes
C6 . P1 . 1.859(6) yes
C7 . H71 . 0.962 no
C7 . H73 . 0.955 no
C7 . H72 . 0.958 no
C8 . H81 . 0.963 no
C8 . H83 . 0.956 no
C8 . H82 . 0.965 no
C9 . H91 . 0.962 no
C9 . H93 . 0.962 no
C9 . H92 . 0.965 no
C10 . C11 . 1.527(10) yes
C10 . C12 . 1.537(8) yes
C10 . C13 . 1.540(9) yes
C10 . P1 . 1.857(6) yes
C11 . H111 . 0.962 no
C11 . H112 . 0.964 no
C11 . H113 . 0.958 no
C12 . H122 . 0.971 no
C12 . H121 . 0.965 no
C12 . H123 . 0.960 no
C13 . H132 . 0.963 no
C13 . H131 . 0.973 no
C13 . H133 . 0.962 no
C14 . C15 . 1.531(7) yes
C14 . C16 . 1.540(7) yes
C14 . C17 . 1.510(7) yes
C14 . P2 . 1.856(4) yes
C15 . H152 . 0.968 no
C15 . H151 . 0.953 no
C15 . H153 . 0.957 no
C16 . H162 . 0.959 no
C16 . H161 . 0.953 no
C16 . H163 . 0.966 no
C17 . H173 . 0.959 no
C17 . H172 . 0.955 no
C17 . H171 . 0.954 no
C18 . C19 . 1.533(7) yes
C18 . C20 . 1.523(7) yes
C18 . C21 . 1.526(7) yes
C18 . P2 . 1.859(4) yes
C19 . H193 . 0.957 no
C19 . H192 . 0.958 no
C19 . H191 . 0.956 no
C20 . H203 . 0.957 no
C20 . H202 . 0.950 no
C20 . H201 . 0.962 no
C21 . H213 . 0.955 no
C21 . H212 . 0.959 no
C21 . H211 . 0.949 no
C22 . Cl1 . 1.710(8) yes
C22 . Cl2 . 1.758(7) yes
C22 . H221 . 0.989 no
C22 . H222 . 0.992 no
C23 . C28 . 1.392(6) yes
C23 . B1 . 1.640(6) yes
C23 . C24 . 1.404(5) yes
C25 . C26 . 1.385(6) yes
C25 . C29 . 1.506(6) yes
C25 . C24 . 1.394(6) yes
C26 . C27 . 1.365(6) yes
C26 . H261 . 0.924 no
C27 . C28 . 1.406(6) yes
C27 . C30 . 1.502(3) yes
C28 . H281 . 0.928 no
C30 . F61 . 1.320(4) yes
C30 . F41 . 1.317(4) yes
C30 . F50 . 1.327(4) yes
C30 . F51 . 1.320(6) yes
C30 . F60 . 1.325(6) yes
C30 . F40 . 1.324(6) yes
C31 . C32 . 1.409(6) yes
C31 . C36 . 1.400(6) yes
C31 . B1 . 1.632(6) yes
C32 . C33 . 1.397(6) yes
C32 . H321 . 0.941 no
C33 . C34 . 1.385(7) yes
C33 . C37 . 1.491(3) yes
C34 . C35 . 1.380(7) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.387(6) yes
C35 . C38 . 1.506(7) yes
C36 . H361 . 0.929 no
C37 . F70 . 1.310(4) yes
C37 . F81 . 1.324(4) yes
C37 . F90 . 1.325(4) yes
C37 . F71 . 1.318(6) yes
C37 . F91 . 1.321(6) yes
C37 . F80 . 1.321(6) yes
C39 . C40 . 1.398(6) yes
C39 . C44 . 1.394(6) yes
C39 . B1 . 1.638(6) yes
C40 . C41 . 1.398(6) yes
C40 . H401 . 0.930 no
C41 . C42 . 1.376(6) yes
C41 . C45 . 1.487(3) yes
C42 . C43 . 1.387(6) yes
C42 . H421 . 0.930 no
C43 . C44 . 1.402(6) yes
C43 . C46 . 1.497(6) yes
C44 . H441 . 0.937 no
C45 . F150 . 1.303(4) yes
C45 . F141 . 1.308(4) yes
C45 . F131 . 1.313(4) yes
C45 . F140 . 1.312(5) yes
C45 . F151 . 1.306(5) yes
C45 . F130 . 1.296(5) yes
C47 . C48 . 1.395(6) yes
C47 . C52 . 1.398(6) yes
C47 . B1 . 1.642(6) yes
C48 . C49 . 1.386(6) yes
C48 . H481 . 0.931 no
C49 . C50 . 1.380(7) yes
C49 . C53 . 1.491(6) yes
C50 . C51 . 1.383(6) yes
C50 . H501 . 0.930 no
C51 . C52 . 1.390(6) yes
C51 . C54 . 1.502(3) yes
C52 . H521 . 0.932 no
C54 . F241 . 1.318(5) yes
C54 . F231 . 1.312(5) yes
C54 . F220 . 1.314(5) yes
C54 . F240 . 1.307(5) yes
C54 . F230 . 1.300(5) yes
C54 . F221 . 1.317(5) yes
Cl1 . Rh1 . 2.3499(15) yes
N1 . Rh1 . 2.011(4) yes
O1 . P1 . 1.670(4) yes
O2 . P2 . 1.677(3) yes
P1 . Rh1 . 2.2721(12) yes
P2 . Rh1 . 2.2854(11) yes
H241 . C24 . 0.928 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 . C1 . N1 . 122.8(4) yes
C2 . C1 . O1 . 119.6(4) yes
N1 . C1 . O1 . 117.6(4) yes
C1 . C2 . C3 . 118.0(4) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 121.8 no
C2 . C3 . C4 . 120.5(4) yes
C2 . C3 . H31 . 119.2 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 118.5(4) yes
C3 . C4 . H41 . 121.8 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . N1 . 122.6(4) yes
C4 . C5 . O2 . 119.7(4) yes
N1 . C5 . O2 . 117.7(4) yes
C7 . C6 . C8 . 108.0(6) yes
C7 . C6 . C9 . 109.3(6) yes
C8 . C6 . C9 . 110.8(5) yes
C7 . C6 . P1 . 104.8(4) yes
C8 . C6 . P1 . 114.8(5) yes
C9 . C6 . P1 . 108.9(5) yes
C6 . C7 . H71 . 109.2 no
C6 . C7 . H73 . 108.1 no
H71 . C7 . H73 . 110.1 no
C6 . C7 . H72 . 110.4 no
H71 . C7 . H72 . 110.1 no
H73 . C7 . H72 . 109.0 no
C6 . C8 . H81 . 107.8 no
C6 . C8 . H83 . 108.2 no
H81 . C8 . H83 . 110.7 no
C6 . C8 . H82 . 108.2 no
H81 . C8 . H82 . 111.0 no
H83 . C8 . H82 . 110.8 no
C6 . C9 . H91 . 109.4 no
C6 . C9 . H93 . 108.8 no
H91 . C9 . H93 . 109.2 no
C6 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 110.4 no
H93 . C9 . H92 . 109.6 no
C11 . C10 . C12 . 109.8(6) yes
C11 . C10 . C13 . 109.1(6) yes
C12 . C10 . C13 . 109.3(5) yes
C11 . C10 . P1 . 105.8(4) yes
C12 . C10 . P1 . 115.6(5) yes
C13 . C10 . P1 . 107.2(4) yes
C10 . C11 . H111 . 109.3 no
C10 . C11 . H112 . 109.3 no
H111 . C11 . H112 . 111.0 no
C10 . C11 . H113 . 107.8 no
H111 . C11 . H113 . 109.6 no
H112 . C11 . H113 . 109.7 no
C10 . C12 . H122 . 109.7 no
C10 . C12 . H121 . 109.1 no
H122 . C12 . H121 . 109.4 no
C10 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 110.5 no
H121 . C12 . H123 . 108.7 no
C10 . C13 . H132 . 111.8 no
C10 . C13 . H131 . 109.1 no
H132 . C13 . H131 . 108.0 no
C10 . C13 . H133 . 110.3 no
H132 . C13 . H133 . 109.7 no
H131 . C13 . H133 . 107.9 no
C15 . C14 . C16 . 107.4(5) yes
C15 . C14 . C17 . 110.3(5) yes
C16 . C14 . C17 . 110.3(5) yes
C15 . C14 . P2 . 105.3(3) yes
C16 . C14 . P2 . 108.0(3) yes
C17 . C14 . P2 . 115.2(3) yes
C14 . C15 . H152 . 109.7 no
C14 . C15 . H151 . 109.8 no
H152 . C15 . H151 . 109.9 no
C14 . C15 . H153 . 109.2 no
H152 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.0 no
C14 . C16 . H162 . 110.4 no
C14 . C16 . H161 . 108.0 no
H162 . C16 . H161 . 109.8 no
C14 . C16 . H163 . 109.2 no
H162 . C16 . H163 . 109.4 no
H161 . C16 . H163 . 110.1 no
C14 . C17 . H173 . 109.4 no
C14 . C17 . H172 . 108.7 no
H173 . C17 . H172 . 109.7 no
C14 . C17 . H171 . 109.3 no
H173 . C17 . H171 . 110.0 no
H172 . C17 . H171 . 109.6 no
C19 . C18 . C20 . 108.9(5) yes
C19 . C18 . C21 . 108.3(5) yes
C20 . C18 . C21 . 110.7(5) yes
C19 . C18 . P2 . 105.0(3) yes
C20 . C18 . P2 . 109.4(3) yes
C21 . C18 . P2 . 114.4(3) yes
C18 . C19 . H193 . 109.3 no
C18 . C19 . H192 . 109.0 no
H193 . C19 . H192 . 108.8 no
C18 . C19 . H191 . 110.6 no
H193 . C19 . H191 . 110.0 no
H192 . C19 . H191 . 109.1 no
C18 . C20 . H203 . 110.0 no
C18 . C20 . H202 . 110.3 no
H203 . C20 . H202 . 109.3 no
C18 . C20 . H201 . 109.8 no
H203 . C20 . H201 . 109.0 no
H202 . C20 . H201 . 108.4 no
C18 . C21 . H213 . 108.7 no
C18 . C21 . H212 . 110.1 no
H213 . C21 . H212 . 110.2 no
C18 . C21 . H211 . 109.8 no
H213 . C21 . H211 . 108.6 no
H212 . C21 . H211 . 109.3 no
Cl1 . C22 . Cl2 . 114.3(4) yes
Cl1 . C22 . H221 . 107.0 no
Cl2 . C22 . H221 . 107.7 no
Cl1 . C22 . H222 . 109.2 no
Cl2 . C22 . H222 . 107.8 no
H221 . C22 . H222 . 110.8 no
C28 . C23 . B1 . 122.7(4) yes
C28 . C23 . C24 . 115.6(4) yes
B1 . C23 . C24 . 121.6(4) yes
C26 . C25 . C29 . 119.4(4) yes
C26 . C25 . C24 . 121.2(4) yes
C29 . C25 . C24 . 119.3(4) yes
C25 . C26 . C27 . 118.0(4) yes
C25 . C26 . H261 . 121.0 no
C27 . C26 . H261 . 121.0 no
C26 . C27 . C28 . 121.2(4) yes
C26 . C27 . C30 . 120.9(3) yes
C28 . C27 . C30 . 118.0(3) yes
C27 . C28 . C23 . 122.1(4) yes
C27 . C28 . H281 . 118.6 no
C23 . C28 . H281 . 119.3 no
C25 . C29 . F3 . 111.4(4) yes
C25 . C29 . F1 . 112.6(4) yes
F3 . C29 . F1 . 105.7(4) yes
C25 . C29 . F2 . 111.7(4) yes
F3 . C29 . F2 . 107.4(5) yes
F1 . C29 . F2 . 107.7(5) yes
C27 . C30 . F61 . 112.10(5) yes
C27 . C30 . F41 . 112.12(5) yes
F61 . C30 . F41 . 106.72(5) yes
C27 . C30 . F50 . 112.15(5) yes
F61 . C30 . F50 . 106.67(5) yes
F41 . C30 . F50 . 106.69(5) yes
C27 . C30 . F51 . 112.13(5) yes
C27 . C30 . F60 . 112.13(5) yes
F51 . C30 . F60 . 106.70(5) yes
C27 . C30 . F40 . 112.11(5) yes
F51 . C30 . F40 . 106.70(5) yes
F60 . C30 . F40 . 106.68(5) yes
C32 . C31 . C36 . 115.1(4) yes
C32 . C31 . B1 . 121.9(4) yes
C36 . C31 . B1 . 123.0(4) yes
C31 . C32 . C33 . 122.5(4) yes
C31 . C32 . H321 . 119.0 no
C33 . C32 . H321 . 118.5 no
C32 . C33 . C34 . 120.3(4) yes
C32 . C33 . C37 . 118.7(3) yes
C34 . C33 . C37 . 121.0(3) yes
C33 . C34 . C35 . 118.5(4) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 121.3 no
C34 . C35 . C36 . 121.0(4) yes
C34 . C35 . C38 . 119.7(4) yes
C36 . C35 . C38 . 119.3(4) yes
C31 . C36 . C35 . 122.6(4) yes
C31 . C36 . H361 . 118.3 no
C35 . C36 . H361 . 119.1 no
C33 . C37 . F70 . 112.70(5) yes
C33 . C37 . F81 . 112.72(5) yes
F70 . C37 . F81 . 106.05(5) yes
C33 . C37 . F90 . 112.69(5) yes
F70 . C37 . F90 . 106.05(5) yes
F81 . C37 . F90 . 106.06(5) yes
C33 . C37 . F71 . 112.70(5) yes
C33 . C37 . F91 . 112.72(5) yes
F71 . C37 . F91 . 106.05(5) yes
C33 . C37 . F80 . 112.71(5) yes
F71 . C37 . F80 . 106.05(5) yes
F91 . C37 . F80 . 106.05(5) yes
C35 . C38 . F12 . 111.5(4) yes
C35 . C38 . F11 . 112.5(5) yes
F12 . C38 . F11 . 104.8(5) yes
C35 . C38 . F10 . 112.9(5) yes
F12 . C38 . F10 . 107.4(5) yes
F11 . C38 . F10 . 107.3(5) yes
C40 . C39 . C44 . 115.1(4) yes
C40 . C39 . B1 . 121.8(3) yes
C44 . C39 . B1 . 122.9(3) yes
C39 . C40 . C41 . 122.8(4) yes
C39 . C40 . H401 . 118.9 no
C41 . C40 . H401 . 118.3 no
C40 . C41 . C42 . 120.6(3) yes
C40 . C41 . C45 . 118.7(3) yes
C42 . C41 . C45 . 120.7(3) yes
C41 . C42 . C43 . 118.3(4) yes
C41 . C42 . H421 . 121.4 no
C43 . C42 . H421 . 120.3 no
C42 . C43 . C44 . 120.5(4) yes
C42 . C43 . C46 . 120.5(4) yes
C44 . C43 . C46 . 119.0(4) yes
C43 . C44 . C39 . 122.6(4) yes
C43 . C44 . H441 . 118.3 no
C39 . C44 . H441 . 119.0 no
C41 . C45 . F150 . 113.29(5) yes
C41 . C45 . F141 . 113.24(5) yes
F150 . C45 . F141 . 105.49(5) yes
C41 . C45 . F131 . 113.21(5) yes
F150 . C45 . F131 . 105.43(5) yes
F141 . C45 . F131 . 105.42(5) yes
C41 . C45 . F140 . 113.22(5) yes
C41 . C45 . F151 . 113.24(5) yes
F140 . C45 . F151 . 105.42(5) yes
C41 . C45 . F130 . 113.29(5) yes
F140 . C45 . F130 . 105.45(5) yes
F151 . C45 . F130 . 105.46(5) yes
C43 . C46 . F18 . 112.3(4) yes
C43 . C46 . F16 . 113.5(5) yes
F18 . C46 . F16 . 107.3(5) yes
C43 . C46 . F17 . 112.2(5) yes
F18 . C46 . F17 . 103.5(5) yes
F16 . C46 . F17 . 107.4(5) yes
C48 . C47 . C52 . 115.7(4) yes
C48 . C47 . B1 . 120.5(4) yes
C52 . C47 . B1 . 123.7(4) yes
C47 . C48 . C49 . 122.5(4) yes
C47 . C48 . H481 . 118.7 no
C49 . C48 . H481 . 118.8 no
C48 . C49 . C50 . 120.9(4) yes
C48 . C49 . C53 . 120.2(4) yes
C50 . C49 . C53 . 118.9(4) yes
C49 . C50 . C51 . 117.7(4) yes
C49 . C50 . H501 . 120.7 no
C51 . C50 . H501 . 121.5 no
C50 . C51 . C52 . 121.3(4) yes
C50 . C51 . C54 . 119.7(3) yes
C52 . C51 . C54 . 119.0(3) yes
C47 . C52 . C51 . 121.8(4) yes
C47 . C52 . H521 . 119.6 no
C51 . C52 . H521 . 118.6 no
C49 . C53 . F21 . 111.1(5) yes
C49 . C53 . F20 . 113.1(4) yes
F21 . C53 . F20 . 104.7(5) yes
C49 . C53 . F19 . 113.5(5) yes
F21 . C53 . F19 . 104.4(5) yes
F20 . C53 . F19 . 109.3(5) yes
C51 . C54 . F241 . 112.90(5) yes
C51 . C54 . F231 . 112.94(5) yes
F241 . C54 . F231 . 105.74(5) yes
C51 . C54 . F220 . 112.98(5) yes
F241 . C54 . F220 . 105.80(5) yes
F231 . C54 . F220 . 105.82(5) yes
C51 . C54 . F240 . 112.95(5) yes
C51 . C54 . F230 . 112.97(5) yes
F240 . C54 . F230 . 105.82(5) yes
C51 . C54 . F221 . 112.91(5) yes
F240 . C54 . F221 . 105.78(5) yes
F230 . C54 . F221 . 105.77(5) yes
C47 . B1 . C23 . 111.8(3) yes
C47 . B1 . C39 . 104.7(3) yes
C23 . B1 . C39 . 112.3(3) yes
C47 . B1 . C31 . 111.2(3) yes
C23 . B1 . C31 . 105.3(3) yes
C39 . B1 . C31 . 111.7(3) yes
C22 . Cl1 . Rh1 . 121.2(3) yes
C1 . N1 . C5 . 117.5(4) yes
C1 . N1 . Rh1 . 121.2(3) yes
C5 . N1 . Rh1 . 121.2(3) yes
C1 . O1 . P1 . 118.7(3) yes
C5 . O2 . P2 . 119.1(3) yes
C6 . P1 . C10 . 115.1(3) yes
C6 . P1 . O1 . 99.0(2) yes
C10 . P1 . O1 . 100.6(2) yes
C6 . P1 . Rh1 . 118.2(2) yes
C10 . P1 . Rh1 . 117.3(2) yes
O1 . P1 . Rh1 . 101.22(13) yes
C18 . P2 . C14 . 115.0(2) yes
C18 . P2 . O2 . 98.93(19) yes
C14 . P2 . O2 . 99.51(19) yes
C18 . P2 . Rh1 . 118.70(15) yes
C14 . P2 . Rh1 . 118.01(15) yes
O2 . P2 . Rh1 . 100.47(12) yes
Cl1 . Rh1 . N1 . 169.65(11) yes
Cl1 . Rh1 . P2 . 104.01(5) yes
N1 . Rh1 . P2 . 81.14(10) yes
Cl1 . Rh1 . P1 . 93.70(5) yes
N1 . Rh1 . P1 . 81.06(11) yes
P2 . Rh1 . P1 . 162.18(4) yes
C23 . C24 . C25 . 121.9(4) yes
C23 . C24 . H241 . 118.6 no
C25 . C24 . H241 . 119.5 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 12/01/15 at 10:36:57
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  73,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  93,X'S) H   (  92,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 173,X'S) H   ( 172,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 192,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 12/01/15 at 10:36:57
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME C(33) C(37) F(70) F(90) F(81) AND 
CONT C(33) C(37) F(90) F(81) F(70) AND 
CONT C(33) C(37) F(81) F(70) F(90) AND 
CONT C(33) C(37) F(71) F(91) F(80) AND 
CONT C(33) C(37) F(91) F(80) F(71) AND 
CONT C(33) C(37) F(80) F(71) F(91) 
DELU 0.015 C(33) C(37) F(70) F(90) F(81) AND 
CONT C(33) C(37) F(90) F(81) F(70) AND 
CONT C(33) C(37) F(81) F(70) F(90) AND 
CONT C(33) C(37) F(71) F(91) F(80) AND 
CONT C(33) C(37) F(91) F(80) F(71) AND 
CONT C(33) C(37) F(80) F(71) F(91) 
SIMU 0.015 C(33) C(37) F(70) F(90) F(81) AND 
CONT C(33) C(37) F(90) F(81) F(70) AND 
CONT C(33) C(37) F(81) F(70) F(90) AND 
CONT C(33) C(37) F(71) F(91) F(80) AND 
CONT C(33) C(37) F(91) F(80) F(71) AND 
CONT C(33) C(37) F(80) F(71) F(91) 
SAME C(51) C(54) F(241) F(220) F(231) AND 
CONT C(51) C(54) F(220) F(231) F(241) AND 
CONT C(51) C(54) F(231) F(241) F(220) AND 
CONT C(51) C(54) F(240) F(221) F(230) AND 
CONT C(51) C(54) F(221) F(230) F(240) AND 
CONT C(51) C(54) F(230) F(240) F(221) 
DELU 0.015 C(51) C(54) F(241) F(220) F(231) AND 
CONT C(51) C(54) F(220) F(231) F(241) AND 
CONT C(51) C(54) F(231) F(241) F(220) AND 
CONT C(51) C(54) F(240) F(221) F(230) AND 
CONT C(51) C(54) F(221) F(230) F(240) AND 
CONT C(51) C(54) F(230) F(240) F(221) 
SIMU 0.015 C(51) C(54) F(241) F(220) F(231) AND 
CONT C(51) C(54) F(220) F(231) F(241) AND 
CONT C(51) C(54) F(231) F(241) F(220) AND 
CONT C(51) C(54) F(240) F(221) F(230) AND 
CONT C(51) C(54) F(221) F(230) F(240) AND 
CONT C(51) C(54) F(230) F(240) F(221) 
SAME C(41) C(45) F(141) F(150) F(131) AND 
CONT C(41) C(45) F(150) F(131) F(141) AND 
CONT C(41) C(45) F(131) F(141) F(150) AND 
CONT C(41) C(45) F(140) F(151) F(130) AND 
CONT C(41) C(45) F(151) F(130) F(140) AND 
CONT C(41) C(45) F(130) F(140) F(151) 
DELU 0.015 C(41) C(45) F(141) F(150) F(131) AND 
CONT C(41) C(45) F(150) F(131) F(141) AND 
CONT C(41) C(45) F(131) F(141) F(150) AND 
CONT C(41) C(45) F(140) F(151) F(130) AND 
CONT C(41) C(45) F(151) F(130) F(140) AND 
CONT C(41) C(45) F(130) F(140) F(151) 
SIMU 0.015 C(41) C(45) F(141) F(150) F(131) AND 
CONT C(41) C(45) F(150) F(131) F(141) AND 
CONT C(41) C(45) F(131) F(141) F(150) AND 
CONT C(41) C(45) F(140) F(151) F(130) AND 
CONT C(41) C(45) F(151) F(130) F(140) AND 
CONT C(41) C(45) F(130) F(140) F(151) 
SAME C(27) C(30) F(61) F(41) F(50) AND 
CONT C(27) C(30) F(41) F(50) F(61) AND 
CONT C(27) C(30) F(50) F(61) F(41) AND 
CONT C(27) C(30) F(60) F(40) F(51) AND 
CONT C(27) C(30) F(40) F(51) F(60) AND 
CONT C(27) C(30) F(51) F(60) F(40) 
DELU 0.015 C(27) C(30) F(61) F(41) F(50) AND 
CONT C(27) C(30) F(41) F(50) F(61) AND 
CONT C(27) C(30) F(50) F(61) F(41) AND 
CONT C(27) C(30) F(60) F(40) F(51) AND 
CONT C(27) C(30) F(40) F(51) F(60) AND 
CONT C(27) C(30) F(51) F(60) F(40) 
SIMU 0.015 C(27) C(30) F(61) F(41) F(50) AND 
CONT C(27) C(30) F(41) F(50) F(61) AND 
CONT C(27) C(30) F(50) F(61) F(41) AND 
CONT C(27) C(30) F(60) F(40) F(51) AND 
CONT C(27) C(30) F(40) F(51) F(60) AND 
CONT C(27) C(30) F(51) F(60) F(40) 
END                                                                             
;
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1044745'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-03-05 downloaded from the CCDC.
;
_audit_creation_date             2014-09-04
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title E:\Weller\126SDP14\126SDP14.cif
_chemical_name_systematic        '[Rh(PONOP)(N2)][BArF4]'
_chemical_melting_point          'not measured'

_refine_special_details          
; 
Rotational disorder of some of the CF3 groups of the anion was 
treated by modelling the fluorine atoms over two sites and 
restraining their geometry. 
;
_cell_length_a                   16.8578(4)
_cell_length_b                   18.1533(3)
_cell_length_c                   39.7792(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.9972(17)
_cell_angle_gamma                90
_cell_volume                     12106.8(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C53 H51 B1 F24 N3 O2 P2 Rh1 
# Dc =      1.49 Fooo =   5616.00 Mu =     38.13 M =   1356.58
# Found Formula = C53 H51 B1 F24 N3 O2 P2 Rh1 
# Dc =      1.53 FOOO =   5616.00 Mu =     38.31 M =   1393.62

_chemical_formula_sum            'C53 H51 B1 F24 N3 O2 P2 Rh1'
_chemical_formula_moiety         'C53 H51 B1 F24 N3 O2 P2 Rh1'
_chemical_formula_weight         1393.62


_cell_measurement_reflns_used    15268
_cell_measurement_theta_min      4
_cell_measurement_theta_max      74
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5616
_exptl_absorpt_coefficient_mu    3.831

# Sheldrick geometric approximatio 0.83 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.89
_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    '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            42721
_reflns_number_total             12215
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections with Friedels Law is 12215 
# Theoretical number of reflections is about 24815 


_diffrn_reflns_theta_min         3.589
_diffrn_reflns_theta_max         74.647
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        71.661
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       49
_reflns_limit_h_min              -21
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              49

_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      1.84

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

_refine_diff_density_min         -0.89
_refine_diff_density_max         1.25


# 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         12162
_refine_ls_number_restraints     912
_refine_ls_number_parameters     887
_oxford_refine_ls_R_factor_ref   0.0530
_refine_ls_wR_factor_ref         0.1225
_refine_ls_goodness_of_fit_ref   1.0139
_refine_ls_shift/su_max          0.0095267
_refine_ls_shift/su_mean         0.0002039


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12162
_refine_ls_R_factor_all          0.0530
_refine_ls_wR_factor_all         0.1225

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10950
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_gt          0.1183

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +41.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

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

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F13 F 0.1500(2) 0.87248(18) 0.71089(10) 0.0919 1.0000 Uani . . . . . .
F14 F 0.0560(2) 0.88518(16) 0.67272(10) 0.0891 1.0000 Uani . . . . . .
F15 F 0.0357(3) 0.83634(19) 0.71968(11) 0.1062 1.0000 Uani . . . . . .
F16 F 0.4965(2) 0.8864(2) 0.71192(6) 0.0849 1.0000 Uani . . . . . .
F17 F 0.3765(3) 0.9179(2) 0.71029(9) 0.1181 1.0000 Uani . . . . . .
F18 F 0.41341(16) 0.81296(14) 0.72932(5) 0.0550 1.0000 Uani . . . . . .
F25 F 0.4143(2) 0.4933(2) 0.72244(7) 0.0904 1.0000 Uani . . . . . .
F26 F 0.3713(2) 0.39495(16) 0.69836(8) 0.0787 1.0000 Uani . . . . . .
F27 F 0.28957(17) 0.47286(18) 0.71331(7) 0.0701 1.0000 Uani . . . . . .
F28 F 0.1502(2) 0.53391(17) 0.49786(8) 0.0821 1.0000 Uani . . . . . .
F29 F 0.0991(2) 0.50457(14) 0.54312(6) 0.0714 1.0000 Uani . . . . . .
F30 F 0.03403(17) 0.56838(15) 0.50487(7) 0.0650 1.0000 Uani . . . . . .
C1 C 0.7630(2) 0.6618(2) 0.71993(8) 0.0332 1.0000 Uani . . . . . .
C2 C 0.7293(3) 0.6901(3) 0.75147(10) 0.0597 1.0000 Uani . . . . . .
C3 C 0.7881(3) 0.5810(3) 0.72426(13) 0.0621 1.0000 Uani . . . . . .
C4 C 0.8364(2) 0.7072(3) 0.71353(11) 0.0511 1.0000 Uani . . . . . .
C5 C 0.5913(2) 0.63758(19) 0.68314(9) 0.0338 1.0000 Uani . . . . . .
C6 C 0.5455(2) 0.6574(3) 0.64901(11) 0.0515 1.0000 Uani . . . . . .
C7 C 0.5494(2) 0.6741(3) 0.71094(11) 0.0573 1.0000 Uani . . . . . .
C8 C 0.5930(3) 0.5540(2) 0.68732(16) 0.0662 1.0000 Uani . . . . . .
C9 C 0.69505(18) 0.79794(17) 0.65096(8) 0.0281 1.0000 Uani . . . . . .
C10 C 0.6812(2) 0.87274(19) 0.64904(9) 0.0356 1.0000 Uani . . . . . .
C11 C 0.6964(2) 0.90913(19) 0.62003(10) 0.0418 1.0000 Uani . . . . . .
C12 C 0.7250(2) 0.8710(2) 0.59344(9) 0.0380 1.0000 Uani . . . . . .
C13 C 0.7376(2) 0.79674(18) 0.59738(8) 0.0307 1.0000 Uani . . . . . .
C14 C 0.7202(3) 0.6266(2) 0.54211(10) 0.0500 1.0000 Uani . . . . . .
C15 C 0.6379(3) 0.6622(3) 0.54268(12) 0.0625 1.0000 Uani . . . . . .
C16 C 0.7139(4) 0.5441(3) 0.54908(12) 0.0659 1.0000 Uani . . . . . .
C17 C 0.7495(4) 0.6380(3) 0.50709(11) 0.0656 1.0000 Uani . . . . . .
C18 C 0.8937(3) 0.6682(3) 0.57395(11) 0.0513 1.0000 Uani . . . . . .
C19 C 0.9311(3) 0.7076(3) 0.60576(13) 0.0619 1.0000 Uani . . . . . .
C20 C 0.9228(3) 0.5879(3) 0.57439(13) 0.0670 1.0000 Uani . . . . . .
C21 C 0.9170(3) 0.7102(3) 0.54297(14) 0.0703 1.0000 Uani . . . . . .
C22 C 0.18765(18) 0.69212(17) 0.64832(7) 0.0264 1.0000 Uani . . . . . .
C23 C 0.14195(18) 0.63124(18) 0.65628(8) 0.0281 1.0000 Uani . . . . . .
C24 C 0.08037(16) 0.63669(16) 0.67682(7) 0.0318 1.0000 Uani D . . . . .
C25 C 0.06086(19) 0.7036(2) 0.69017(9) 0.0341 1.0000 Uani . . . . . .
C26 C 0.1032(2) 0.76503(19) 0.68196(9) 0.0351 1.0000 Uani . . . . . .
C27 C 0.1645(2) 0.75950(18) 0.66122(8) 0.0311 1.0000 Uani . . . . . .
C28 C 0.03522(12) 0.56973(10) 0.68483(5) 0.0447 1.0000 Uani D . . . . .
C29 C 0.0855(3) 0.8389(2) 0.69606(13) 0.0526 1.0000 Uani . . . . . .
C30 C 0.30812(18) 0.60696(18) 0.63020(8) 0.0284 1.0000 Uani . . . . . .
C31 C 0.3496(2) 0.57468(19) 0.60499(9) 0.0337 1.0000 Uani . . . . . .
C32 C 0.39206(19) 0.50963(18) 0.61024(8) 0.0399 1.0000 Uani D . . . . .
C33 C 0.3954(2) 0.4729(2) 0.64099(10) 0.0392 1.0000 Uani . . . . . .
C34 C 0.3564(2) 0.50417(19) 0.66639(9) 0.0346 1.0000 Uani . . . . . .
C35 C 0.31489(19) 0.57009(18) 0.66109(8) 0.0299 1.0000 Uani . . . . . .
C36 C 0.43514(15) 0.47854(15) 0.58242(6) 0.0632 1.0000 Uani D . . . . .
C37 C 0.3584(2) 0.4668(2) 0.70011(10) 0.0454 1.0000 Uani . . . . . .
C38 C 0.32694(19) 0.74934(17) 0.63144(8) 0.0284 1.0000 Uani . . . . . .
C39 C 0.34803(19) 0.77688(17) 0.66386(8) 0.0292 1.0000 Uani . . . . . .
C40 C 0.4063(2) 0.83084(18) 0.67067(8) 0.0317 1.0000 Uani . . . . . .
C41 C 0.4474(2) 0.85853(19) 0.64521(9) 0.0363 1.0000 Uani . . . . . .
C42 C 0.43002(19) 0.83083(18) 0.61338(8) 0.0414 1.0000 Uani D . . . . .
C43 C 0.3709(2) 0.77655(19) 0.60629(8) 0.0333 1.0000 Uani . . . . . .
C44 C 0.4219(3) 0.8616(2) 0.70547(10) 0.0441 1.0000 Uani . . . . . .
C45 C 0.47374(14) 0.85761(13) 0.58510(5) 0.0669 1.0000 Uani D . . . . .
C46 C 0.21452(19) 0.68896(17) 0.58537(8) 0.0279 1.0000 Uani . . . . . .
C47 C 0.18300(19) 0.62550(18) 0.56900(8) 0.0297 1.0000 Uani . . . . . .
C48 C 0.1398(2) 0.62760(19) 0.53740(8) 0.0314 1.0000 Uani . . . . . .
C49 C 0.1268(2) 0.6933(2) 0.52020(8) 0.0345 1.0000 Uani . . . . . .
C50 C 0.15623(19) 0.75703(16) 0.53588(8) 0.0370 1.0000 Uani D . . . . .
C51 C 0.1984(2) 0.75482(18) 0.56786(8) 0.0324 1.0000 Uani . . . . . .
C52 C 0.1080(3) 0.5580(2) 0.52125(9) 0.0456 1.0000 Uani . . . . . .
C53 C 0.14173(16) 0.82940(12) 0.51826(6) 0.0615 1.0000 Uani D . . . . .
N1 N 0.72373(16) 0.75945(14) 0.62567(6) 0.0267 1.0000 Uani . . . . . .
N2 N 0.7672(2) 0.54426(18) 0.63494(8) 0.0441 1.0000 Uani . . . . . .
N3 N 0.7784(3) 0.4868(2) 0.63723(11) 0.0712 1.0000 Uani . . . . . .
O1 O 0.68011(14) 0.76088(12) 0.67892(5) 0.0305 1.0000 Uani . . . . . .
O2 O 0.76584(16) 0.75781(14) 0.57215(6) 0.0372 1.0000 Uani . . . . . .
P1 P 0.69462(5) 0.66952(4) 0.680395(19) 0.0255 1.0000 Uani . . . . . .
P2 P 0.78471(6) 0.66781(5) 0.57799(2) 0.0355 1.0000 Uani . . . . . .
B1 B 0.2596(2) 0.68494(19) 0.62380(9) 0.0270 1.0000 Uani . . . . . .
Rh1 Rh 0.745092(15) 0.650368(13) 0.630279(6) 0.0290 1.0000 Uani . . . . . .
F240 F 0.3881(3) 0.4660(5) 0.55476(13) 0.0921 0.583(10) Uani D . P 1 2 .
F241 F 0.4165(6) 0.5114(5) 0.55337(14) 0.0962 0.417(10) Uani D . P 1 1 .
F230 F 0.4204(6) 0.4086(3) 0.5770(2) 0.0827 0.417(10) Uani D . P 1 1 .
F231 F 0.4703(5) 0.4155(4) 0.59043(14) 0.1030 0.583(10) Uani D . P 1 2 .
F220 F 0.4910(4) 0.5220(3) 0.57363(19) 0.0959 0.583(10) Uani D . P 1 2 .
F221 F 0.5130(3) 0.4839(7) 0.58849(18) 0.0906 0.417(10) Uani D . P 1 1 .
F210 F 0.4778(12) 0.8076(5) 0.5608(3) 0.0561 0.109(5) Uani D . P 2 1 .
F211 F 0.5281(3) 0.81085(19) 0.57682(11) 0.1128 0.891(5) Uani D . P 2 2 .
F200 F 0.4407(7) 0.9165(8) 0.5698(4) 0.0775 0.109(5) Uani D . P 2 1 .
F201 F 0.4268(2) 0.8698(3) 0.55723(7) 0.1133 0.891(5) Uani D . P 2 2 .
F190 F 0.51232(17) 0.92059(16) 0.59205(7) 0.0587 0.891(5) Uani D . P 2 2 .
F191 F 0.5480(5) 0.8763(11) 0.59484(14) 0.0775 0.109(5) Uani D . P 2 1 .
F330 F 0.0679(4) 0.8520(4) 0.5172(3) 0.0914 0.358(9) Uani D . P 3 1 .
F331 F 0.0964(4) 0.8738(3) 0.53362(16) 0.1000 0.642(9) Uani D . P 3 2 .
F310 F 0.1066(5) 0.8233(2) 0.48730(13) 0.1187 0.642(9) Uani D . P 3 2 .
F311 F 0.1574(7) 0.8284(3) 0.48666(16) 0.0722 0.358(9) Uani D . P 3 1 .
F320 F 0.1843(6) 0.8827(3) 0.53218(19) 0.0989 0.358(9) Uani D . P 3 1 .
F321 F 0.2074(3) 0.8670(3) 0.51533(17) 0.0784 0.642(9) Uani D . P 3 2 .
F100 F 0.0763(2) 0.50894(16) 0.68326(14) 0.0931 0.830(7) Uani D . P 4 1 .
F101 F 0.0768(4) 0.5246(5) 0.7055(3) 0.0593 0.170(7) Uani D . P 4 2 .
F110 F -0.0305(3) 0.5598(2) 0.66416(10) 0.0899 0.830(7) Uani D . P 4 1 .
F111 F 0.0112(9) 0.5302(6) 0.65800(14) 0.0534 0.170(7) Uani D . P 4 2 .
F120 F -0.0286(6) 0.58428(19) 0.6991(4) 0.0609 0.170(7) Uani D . P 4 2 .
F121 F 0.0118(3) 0.57089(18) 0.71561(9) 0.0713 0.830(7) Uani D . P 4 1 .
H21 H 0.7099 0.7396 0.7474 0.0890 1.0000 Uiso R . . . . .
H23 H 0.7706 0.6904 0.7704 0.0888 1.0000 Uiso R . . . . .
H22 H 0.6853 0.6592 0.7565 0.0892 1.0000 Uiso R . . . . .
H31 H 0.8059 0.5639 0.7032 0.0952 1.0000 Uiso R . . . . .
H33 H 0.8308 0.5756 0.7427 0.0948 1.0000 Uiso R . . . . .
H32 H 0.7417 0.5530 0.7290 0.0946 1.0000 Uiso R . . . . .
H41 H 0.8553 0.6936 0.6921 0.0770 1.0000 Uiso R . . . . .
H43 H 0.8794 0.6983 0.7315 0.0770 1.0000 Uiso R . . . . .
H42 H 0.8222 0.7587 0.7132 0.0770 1.0000 Uiso R . . . . .
H61 H 0.5726 0.6376 0.6308 0.0757 1.0000 Uiso R . . . . .
H63 H 0.5431 0.7101 0.6471 0.0762 1.0000 Uiso R . . . . .
H62 H 0.4924 0.6372 0.6477 0.0761 1.0000 Uiso R . . . . .
H71 H 0.5705 0.6548 0.7326 0.0891 1.0000 Uiso R . . . . .
H73 H 0.5580 0.7265 0.7106 0.0894 1.0000 Uiso R . . . . .
H72 H 0.4932 0.6643 0.7076 0.0888 1.0000 Uiso R . . . . .
H81 H 0.6176 0.5430 0.7097 0.1000 1.0000 Uiso R . . . . .
H83 H 0.5395 0.5353 0.6845 0.0998 1.0000 Uiso R . . . . .
H82 H 0.6236 0.5319 0.6706 0.1000 1.0000 Uiso R . . . . .
H101 H 0.6625 0.8979 0.6672 0.0426 1.0000 Uiso R . . . . .
H111 H 0.6873 0.9603 0.6182 0.0479 1.0000 Uiso R . . . . .
H121 H 0.7356 0.8945 0.5734 0.0465 1.0000 Uiso R . . . . .
H151 H 0.6417 0.7142 0.5381 0.0929 1.0000 Uiso R . . . . .
H153 H 0.6212 0.6545 0.5651 0.0930 1.0000 Uiso R . . . . .
H152 H 0.6005 0.6398 0.5257 0.0933 1.0000 Uiso R . . . . .
H161 H 0.7660 0.5212 0.5495 0.0979 1.0000 Uiso R . . . . .
H162 H 0.6942 0.5364 0.5707 0.0981 1.0000 Uiso R . . . . .
H163 H 0.6778 0.5226 0.5316 0.0982 1.0000 Uiso R . . . . .
H172 H 0.7980 0.6103 0.5055 0.0982 1.0000 Uiso R . . . . .
H171 H 0.7600 0.6901 0.5040 0.0980 1.0000 Uiso R . . . . .
H173 H 0.7088 0.6212 0.4899 0.0981 1.0000 Uiso R . . . . .
H192 H 0.9108 0.7570 0.6058 0.0921 1.0000 Uiso R . . . . .
H191 H 0.9877 0.7099 0.6057 0.0921 1.0000 Uiso R . . . . .
H193 H 0.9185 0.6822 0.6259 0.0915 1.0000 Uiso R . . . . .
H202 H 0.8962 0.5635 0.5553 0.0994 1.0000 Uiso R . . . . .
H201 H 0.9794 0.5871 0.5730 0.0989 1.0000 Uiso R . . . . .
H203 H 0.9095 0.5643 0.5949 0.0993 1.0000 Uiso R . . . . .
H212 H 0.9051 0.6799 0.5232 0.1039 1.0000 Uiso R . . . . .
H211 H 0.9740 0.7195 0.5464 0.1037 1.0000 Uiso R . . . . .
H213 H 0.8878 0.7559 0.5405 0.1040 1.0000 Uiso R . . . . .
H231 H 0.1526 0.5851 0.6471 0.0344 1.0000 Uiso R . . . . .
H251 H 0.0196 0.7083 0.7040 0.0408 1.0000 Uiso R . . . . .
H271 H 0.1919 0.8024 0.6563 0.0369 1.0000 Uiso R . . . . .
H311 H 0.3472 0.5979 0.5837 0.0410 1.0000 Uiso R . . . . .
H331 H 0.4229 0.4283 0.6443 0.0472 1.0000 Uiso R . . . . .
H351 H 0.2893 0.5901 0.6790 0.0364 1.0000 Uiso R . . . . .
H391 H 0.3223 0.7591 0.6817 0.0355 1.0000 Uiso R . . . . .
H411 H 0.4849 0.8956 0.6496 0.0431 1.0000 Uiso R . . . . .
H431 H 0.3606 0.7599 0.5841 0.0389 1.0000 Uiso R . . . . .
H471 H 0.1928 0.5795 0.5799 0.0359 1.0000 Uiso R . . . . .
H491 H 0.0975 0.6953 0.4985 0.0405 1.0000 Uiso R . . . . .
H511 H 0.2167 0.7991 0.5779 0.0386 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7974(17)
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
F13 . C29 . 1.330(5) yes
F14 . C29 . 1.311(6) yes
F15 . C29 . 1.324(6) yes
F16 . C44 . 1.335(5) yes
F17 . C44 . 1.304(5) yes
F18 . C44 . 1.315(4) yes
F25 . C37 . 1.317(5) yes
F26 . C37 . 1.325(5) yes
F27 . C37 . 1.328(5) yes
F28 . C52 . 1.304(5) yes
F29 . C52 . 1.323(5) yes
F30 . C52 . 1.358(5) yes
C1 . C2 . 1.520(5) yes
C1 . C3 . 1.532(6) yes
C1 . C4 . 1.531(5) yes
C1 . P1 . 1.855(3) yes
C2 . H21 . 0.964 no
C2 . H23 . 0.972 no
C2 . H22 . 0.967 no
C3 . H31 . 0.969 no
C3 . H33 . 0.977 no
C3 . H32 . 0.969 no
C4 . H41 . 0.974 no
C4 . H43 . 0.977 no
C4 . H42 . 0.966 no
C5 . C6 . 1.533(5) yes
C5 . C7 . 1.525(5) yes
C5 . C8 . 1.526(5) yes
C5 . P1 . 1.849(3) yes
C6 . H61 . 0.966 no
C6 . H63 . 0.961 no
C6 . H62 . 0.964 no
C7 . H71 . 0.964 no
C7 . H73 . 0.962 no
C7 . H72 . 0.958 no
C8 . H81 . 0.964 no
C8 . H83 . 0.960 no
C8 . H82 . 0.969 no
C9 . C10 . 1.379(5) yes
C9 . N1 . 1.355(4) yes
C9 . O1 . 1.346(4) yes
C10 . C11 . 1.377(5) yes
C10 . H101 . 0.938 no
C11 . C12 . 1.392(5) yes
C11 . H111 . 0.942 no
C12 . C13 . 1.371(5) yes
C12 . H121 . 0.938 no
C13 . N1 . 1.354(4) yes
C13 . O2 . 1.354(4) yes
C14 . C15 . 1.533(7) yes
C14 . C16 . 1.528(6) yes
C14 . C17 . 1.540(6) yes
C14 . P2 . 1.859(4) yes
C15 . H151 . 0.966 no
C15 . H153 . 0.972 no
C15 . H152 . 0.965 no
C16 . H161 . 0.970 no
C16 . H162 . 0.963 no
C16 . H163 . 0.957 no
C17 . H172 . 0.968 no
C17 . H171 . 0.972 no
C17 . H173 . 0.966 no
C18 . C19 . 1.531(7) yes
C18 . C20 . 1.537(6) yes
C18 . C21 . 1.535(6) yes
C18 . P2 . 1.861(4) yes
C19 . H192 . 0.961 no
C19 . H191 . 0.956 no
C19 . H193 . 0.966 no
C20 . H202 . 0.951 no
C20 . H201 . 0.962 no
C20 . H203 . 0.967 no
C21 . H212 . 0.963 no
C21 . H211 . 0.970 no
C21 . H213 . 0.966 no
C22 . C23 . 1.402(4) yes
C22 . C27 . 1.398(4) yes
C22 . B1 . 1.639(5) yes
C23 . C24 . 1.390(4) yes
C23 . H231 . 0.939 no
C24 . C25 . 1.379(4) yes
C24 . C28 . 1.486(3) yes
C25 . C26 . 1.381(5) yes
C25 . H251 . 0.936 no
C26 . C27 . 1.392(5) yes
C26 . C29 . 1.495(5) yes
C27 . H271 . 0.936 no
C28 . F100 . 1.308(3) yes
C28 . F110 . 1.322(3) yes
C28 . F121 . 1.325(3) yes
C28 . F101 . 1.310(6) yes
C28 . F111 . 1.314(6) yes
C28 . F120 . 1.295(6) yes
C30 . C31 . 1.408(4) yes
C30 . C35 . 1.394(5) yes
C30 . B1 . 1.642(5) yes
C31 . C32 . 1.386(5) yes
C31 . H311 . 0.944 no
C32 . C33 . 1.389(5) yes
C32 . C36 . 1.496(3) yes
C33 . C34 . 1.384(5) yes
C33 . H331 . 0.934 no
C34 . C35 . 1.391(5) yes
C34 . C37 . 1.500(5) yes
C35 . H351 . 0.944 no
C36 . F241 . 1.309(5) yes
C36 . F230 . 1.307(5) yes
C36 . F221 . 1.313(5) yes
C36 . F240 . 1.308(4) yes
C36 . F231 . 1.312(5) yes
C36 . F220 . 1.305(5) yes
C38 . C39 . 1.394(4) yes
C38 . C43 . 1.396(5) yes
C38 . B1 . 1.636(4) yes
C39 . C40 . 1.394(4) yes
C39 . H391 . 0.929 no
C40 . C41 . 1.380(5) yes
C40 . C44 . 1.490(5) yes
C41 . C42 . 1.366(5) yes
C41 . H411 . 0.927 no
C42 . C43 . 1.409(4) yes
C42 . C45 . 1.489(3) yes
C43 . H431 . 0.931 no
C45 . F210 . 1.331(6) yes
C45 . F200 . 1.323(6) yes
C45 . F191 . 1.315(6) yes
C45 . F211 . 1.316(4) yes
C45 . F201 . 1.312(3) yes
C45 . F190 . 1.330(3) yes
C46 . C47 . 1.400(4) yes
C46 . C51 . 1.396(5) yes
C46 . B1 . 1.636(4) yes
C47 . C48 . 1.386(5) yes
C47 . H471 . 0.946 no
C48 . C49 . 1.382(5) yes
C48 . C52 . 1.491(5) yes
C49 . C50 . 1.381(5) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.391(4) yes
C50 . C53 . 1.497(3) yes
C51 . H511 . 0.936 no
C53 . F330 . 1.307(6) yes
C53 . F311 . 1.312(5) yes
C53 . F320 . 1.293(5) yes
C53 . F331 . 1.305(5) yes
C53 . F310 . 1.314(4) yes
C53 . F321 . 1.316(4) yes
N1 . Rh1 . 2.018(3) yes
N2 . N3 . 1.063(5) yes
N2 . Rh1 . 1.967(3) yes
O1 . P1 . 1.676(2) yes
O2 . P2 . 1.676(3) yes
P1 . Rh1 . 2.2745(8) yes
P2 . Rh1 . 2.2724(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C3 . 110.7(4) yes
C2 . C1 . C4 . 109.4(3) yes
C3 . C1 . C4 . 108.4(3) yes
C2 . C1 . P1 . 114.9(3) yes
C3 . C1 . P1 . 108.0(3) yes
C4 . C1 . P1 . 105.1(2) yes
C1 . C2 . H21 . 109.0 no
C1 . C2 . H23 . 110.1 no
H21 . C2 . H23 . 109.3 no
C1 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 108.7 no
H23 . C2 . H22 . 110.2 no
C1 . C3 . H31 . 108.4 no
C1 . C3 . H33 . 110.6 no
H31 . C3 . H33 . 110.2 no
C1 . C3 . H32 . 107.7 no
H31 . C3 . H32 . 109.4 no
H33 . C3 . H32 . 110.4 no
C1 . C4 . H41 . 110.6 no
C1 . C4 . H43 . 109.9 no
H41 . C4 . H43 . 108.3 no
C1 . C4 . H42 . 108.6 no
H41 . C4 . H42 . 109.9 no
H43 . C4 . H42 . 109.5 no
C6 . C5 . C7 . 108.1(3) yes
C6 . C5 . C8 . 109.3(4) yes
C7 . C5 . C8 . 110.9(4) yes
C6 . C5 . P1 . 105.4(3) yes
C7 . C5 . P1 . 114.7(3) yes
C8 . C5 . P1 . 108.2(3) yes
C5 . C6 . H61 . 110.1 no
C5 . C6 . H63 . 108.4 no
H61 . C6 . H63 . 109.3 no
C5 . C6 . H62 . 109.7 no
H61 . C6 . H62 . 109.3 no
H63 . C6 . H62 . 110.1 no
C5 . C7 . H71 . 109.6 no
C5 . C7 . H73 . 109.7 no
H71 . C7 . H73 . 109.2 no
C5 . C7 . H72 . 110.3 no
H71 . C7 . H72 . 108.8 no
H73 . C7 . H72 . 109.2 no
C5 . C8 . H81 . 108.0 no
C5 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 110.0 no
C5 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 109.8 no
H83 . C8 . H82 . 109.6 no
C10 . C9 . N1 . 122.6(3) yes
C10 . C9 . O1 . 119.5(3) yes
N1 . C9 . O1 . 117.9(3) yes
C9 . C10 . C11 . 118.3(3) yes
C9 . C10 . H101 . 120.4 no
C11 . C10 . H101 . 121.3 no
C10 . C11 . C12 . 120.5(3) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 117.6(3) yes
C11 . C12 . H121 . 122.1 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . N1 . 123.3(3) yes
C12 . C13 . O2 . 119.4(3) yes
N1 . C13 . O2 . 117.4(3) yes
C15 . C14 . C16 . 109.3(4) yes
C15 . C14 . C17 . 109.4(4) yes
C16 . C14 . C17 . 109.3(4) yes
C15 . C14 . P2 . 106.1(3) yes
C16 . C14 . P2 . 107.5(3) yes
C17 . C14 . P2 . 115.1(4) yes
C14 . C15 . H151 . 109.3 no
C14 . C15 . H153 . 107.6 no
H151 . C15 . H153 . 110.1 no
C14 . C15 . H152 . 109.8 no
H151 . C15 . H152 . 109.3 no
H153 . C15 . H152 . 110.6 no
C14 . C16 . H161 . 110.1 no
C14 . C16 . H162 . 110.0 no
H161 . C16 . H162 . 108.6 no
C14 . C16 . H163 . 108.6 no
H161 . C16 . H163 . 110.1 no
H162 . C16 . H163 . 109.5 no
C14 . C17 . H172 . 109.9 no
C14 . C17 . H171 . 109.0 no
H172 . C17 . H171 . 109.3 no
C14 . C17 . H173 . 109.2 no
H172 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 110.1 no
C19 . C18 . C20 . 109.3(4) yes
C19 . C18 . C21 . 108.3(4) yes
C20 . C18 . C21 . 111.8(4) yes
C19 . C18 . P2 . 104.8(3) yes
C20 . C18 . P2 . 108.2(3) yes
C21 . C18 . P2 . 114.2(3) yes
C18 . C19 . H192 . 108.8 no
C18 . C19 . H191 . 110.1 no
H192 . C19 . H191 . 108.3 no
C18 . C19 . H193 . 110.8 no
H192 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.2 no
C18 . C20 . H202 . 108.0 no
C18 . C20 . H201 . 109.4 no
H202 . C20 . H201 . 109.7 no
C18 . C20 . H203 . 109.1 no
H202 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 111.1 no
C18 . C21 . H212 . 108.8 no
C18 . C21 . H211 . 107.8 no
H212 . C21 . H211 . 109.5 no
C18 . C21 . H213 . 109.7 no
H212 . C21 . H213 . 110.3 no
H211 . C21 . H213 . 110.6 no
C23 . C22 . C27 . 115.2(3) yes
C23 . C22 . B1 . 122.0(3) yes
C27 . C22 . B1 . 122.7(3) yes
C22 . C23 . C24 . 122.6(3) yes
C22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 118.5 no
C23 . C24 . C25 . 120.8(3) yes
C23 . C24 . C28 . 119.9(2) yes
C25 . C24 . C28 . 119.3(2) yes
C24 . C25 . C26 . 118.1(3) yes
C24 . C25 . H251 . 122.0 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 121.0(3) yes
C25 . C26 . C29 . 120.5(3) yes
C27 . C26 . C29 . 118.5(3) yes
C22 . C27 . C26 . 122.3(3) yes
C22 . C27 . H271 . 119.2 no
C26 . C27 . H271 . 118.6 no
C24 . C28 . F100 . 113.23(6) yes
C24 . C28 . F110 . 113.16(6) yes
F100 . C28 . F110 . 105.60(6) yes
C24 . C28 . F121 . 113.17(6) yes
F100 . C28 . F121 . 105.54(6) yes
F110 . C28 . F121 . 105.40(6) yes
C24 . C28 . F101 . 113.15(6) yes
C24 . C28 . F111 . 113.16(6) yes
F101 . C28 . F111 . 105.49(6) yes
C24 . C28 . F120 . 113.24(6) yes
F101 . C28 . F120 . 105.52(6) yes
F111 . C28 . F120 . 105.54(6) yes
C26 . C29 . F13 . 113.1(3) yes
C26 . C29 . F15 . 113.7(4) yes
F13 . C29 . F15 . 104.5(4) yes
C26 . C29 . F14 . 112.6(4) yes
F13 . C29 . F14 . 104.6(4) yes
F15 . C29 . F14 . 107.7(4) yes
C31 . C30 . C35 . 115.3(3) yes
C31 . C30 . B1 . 121.7(3) yes
C35 . C30 . B1 . 123.0(3) yes
C30 . C31 . C32 . 122.3(3) yes
C30 . C31 . H311 . 118.4 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 121.0(3) yes
C31 . C32 . C36 . 119.5(3) yes
C33 . C32 . C36 . 119.5(3) yes
C32 . C33 . C34 . 117.8(3) yes
C32 . C33 . H331 . 120.9 no
C34 . C33 . H331 . 121.2 no
C33 . C34 . C35 . 120.8(3) yes
C33 . C34 . C37 . 119.9(3) yes
C35 . C34 . C37 . 119.3(3) yes
C30 . C35 . C34 . 122.7(3) yes
C30 . C35 . H351 . 118.7 no
C34 . C35 . H351 . 118.6 no
C32 . C36 . F241 . 113.02(6) yes
C32 . C36 . F230 . 112.96(6) yes
F241 . C36 . F230 . 105.78(6) yes
C32 . C36 . F221 . 112.91(6) yes
F241 . C36 . F221 . 105.78(6) yes
F230 . C36 . F221 . 105.74(6) yes
C32 . C36 . F240 . 112.89(6) yes
C32 . C36 . F231 . 113.01(6) yes
F240 . C36 . F231 . 105.78(6) yes
C32 . C36 . F220 . 112.95(6) yes
F240 . C36 . F220 . 105.75(6) yes
F231 . C36 . F220 . 105.82(6) yes
C34 . C37 . F27 . 112.1(3) yes
C34 . C37 . F26 . 112.8(4) yes
F27 . C37 . F26 . 104.9(4) yes
C34 . C37 . F25 . 112.7(3) yes
F27 . C37 . F25 . 107.2(4) yes
F26 . C37 . F25 . 106.6(4) yes
C39 . C38 . C43 . 115.7(3) yes
C39 . C38 . B1 . 122.2(3) yes
C43 . C38 . B1 . 122.0(3) yes
C38 . C39 . C40 . 122.6(3) yes
C38 . C39 . H391 . 119.3 no
C40 . C39 . H391 . 118.1 no
C39 . C40 . C41 . 120.7(3) yes
C39 . C40 . C44 . 119.8(3) yes
C41 . C40 . C44 . 119.5(3) yes
C40 . C41 . C42 . 118.1(3) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 121.3 no
C41 . C42 . C43 . 121.5(3) yes
C41 . C42 . C45 . 120.3(2) yes
C43 . C42 . C45 . 118.2(2) yes
C42 . C43 . C38 . 121.4(3) yes
C42 . C43 . H431 . 118.4 no
C38 . C43 . H431 . 120.2 no
C40 . C44 . F16 . 112.1(4) yes
C40 . C44 . F18 . 113.4(3) yes
F16 . C44 . F18 . 105.0(3) yes
C40 . C44 . F17 . 112.4(3) yes
F16 . C44 . F17 . 105.3(4) yes
F18 . C44 . F17 . 108.1(4) yes
C42 . C45 . F210 . 113.09(6) yes
C42 . C45 . F200 . 113.06(6) yes
F210 . C45 . F200 . 105.61(6) yes
C42 . C45 . F191 . 113.10(6) yes
F210 . C45 . F191 . 105.64(6) yes
F200 . C45 . F191 . 105.64(6) yes
C42 . C45 . F211 . 113.03(6) yes
C42 . C45 . F201 . 113.04(6) yes
F211 . C45 . F201 . 105.74(6) yes
C42 . C45 . F190 . 113.16(6) yes
F211 . C45 . F190 . 105.55(6) yes
F201 . C45 . F190 . 105.62(6) yes
C47 . C46 . C51 . 115.3(3) yes
C47 . C46 . B1 . 120.9(3) yes
C51 . C46 . B1 . 123.5(3) yes
C46 . C47 . C48 . 122.5(3) yes
C46 . C47 . H471 . 118.3 no
C48 . C47 . H471 . 119.2 no
C47 . C48 . C49 . 121.0(3) yes
C47 . C48 . C52 . 119.9(3) yes
C49 . C48 . C52 . 119.1(3) yes
C48 . C49 . C50 . 117.9(3) yes
C48 . C49 . H491 . 121.5 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . C51 . 120.9(3) yes
C49 . C50 . C53 . 119.3(2) yes
C51 . C50 . C53 . 119.7(2) yes
C46 . C51 . C50 . 122.4(3) yes
C46 . C51 . H511 . 118.9 no
C50 . C51 . H511 . 118.8 no
C48 . C52 . F30 . 111.1(3) yes
C48 . C52 . F29 . 113.5(3) yes
F30 . C52 . F29 . 104.8(3) yes
C48 . C52 . F28 . 113.2(3) yes
F30 . C52 . F28 . 104.2(3) yes
F29 . C52 . F28 . 109.3(4) yes
C50 . C53 . F330 . 113.47(6) yes
C50 . C53 . F311 . 113.42(6) yes
F330 . C53 . F311 . 105.14(6) yes
C50 . C53 . F320 . 113.56(6) yes
F330 . C53 . F320 . 105.22(6) yes
F311 . C53 . F320 . 105.19(6) yes
C50 . C53 . F331 . 113.44(6) yes
C50 . C53 . F310 . 113.56(6) yes
F331 . C53 . F310 . 105.22(6) yes
C50 . C53 . F321 . 113.47(6) yes
F331 . C53 . F321 . 105.09(6) yes
F310 . C53 . F321 . 105.20(6) yes
C9 . N1 . C13 . 117.7(3) yes
C9 . N1 . Rh1 . 120.8(2) yes
C13 . N1 . Rh1 . 121.4(2) yes
N3 . N2 . Rh1 . 179.3(4) yes
C9 . O1 . P1 . 118.95(19) yes
C13 . O2 . P2 . 118.8(2) yes
C1 . P1 . C5 . 115.55(16) yes
C1 . P1 . O1 . 100.38(14) yes
C5 . P1 . O1 . 100.22(14) yes
C1 . P1 . Rh1 . 118.37(11) yes
C5 . P1 . Rh1 . 116.40(11) yes
O1 . P1 . Rh1 . 100.79(8) yes
C18 . P2 . C14 . 116.0(2) yes
C18 . P2 . O2 . 99.17(18) yes
C14 . P2 . O2 . 101.46(17) yes
C18 . P2 . Rh1 . 117.83(14) yes
C14 . P2 . Rh1 . 116.26(15) yes
O2 . P2 . Rh1 . 101.13(8) yes
C30 . B1 . C22 . 111.4(3) yes
C30 . B1 . C38 . 105.2(3) yes
C22 . B1 . C38 . 112.0(3) yes
C30 . B1 . C46 . 111.0(3) yes
C22 . B1 . C46 . 104.6(2) yes
C38 . B1 . C46 . 112.8(3) yes
N1 . Rh1 . N2 . 179.37(13) yes
N1 . Rh1 . P1 . 81.38(8) yes
N2 . Rh1 . P1 . 98.71(9) yes
N1 . Rh1 . P2 . 81.19(8) yes
N2 . Rh1 . P2 . 98.74(9) yes
P1 . Rh1 . P2 . 162.49(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 06/06/14 at 14:18:00
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
EQUIV PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART(4002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  23,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  33,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  43,X'S) H   (  42,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  63,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  73,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 171,X'S) H   ( 173,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) H   ( 213,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 06/06/14 at 14:18:00
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
SAME C(32) C(36) F(221) F(230) F(241) AND 
CONT C(32) C(36) F(230) F(241) F(221) AND 
CONT C(32) C(36) F(241) F(221) F(230) AND 
CONT C(32) C(36) F(220) F(231) F(240) AND 
CONT C(32) C(36) F(231) F(240) F(220) AND 
CONT C(32) C(36) F(240) F(220) F(231) 
DELU 0.015 C(32) C(36) F(221) F(230) F(241) AND 
CONT C(32) C(36) F(230) F(241) F(221) AND 
CONT C(32) C(36) F(241) F(221) F(230) AND 
CONT C(32) C(36) F(220) F(231) F(240) AND 
CONT C(32) C(36) F(231) F(240) F(220) AND 
CONT C(32) C(36) F(240) F(220) F(231) 
SIMU 0.015 C(32) C(36) F(221) F(230) F(241) AND 
CONT C(32) C(36) F(230) F(241) F(221) AND 
CONT C(32) C(36) F(241) F(221) F(230) AND 
CONT C(32) C(36) F(220) F(231) F(240) AND 
CONT C(32) C(36) F(231) F(240) F(220) AND 
CONT C(32) C(36) F(240) F(220) F(231) 
SAME C(42) C(45) F(191) F(200) F(210) AND 
CONT C(42) C(45) F(200) F(210) F(191) AND 
CONT C(42) C(45) F(210) F(191) F(200) AND 
CONT C(42) C(45) F(190) F(201) F(211) AND 
CONT C(42) C(45) F(201) F(211) F(190) AND 
CONT C(42) C(45) F(211) F(190) F(201) 
DELU 0.015 C(42) C(45) F(191) F(200) F(210) AND 
CONT C(42) C(45) F(200) F(210) F(191) AND 
CONT C(42) C(45) F(210) F(191) F(200) AND 
CONT C(42) C(45) F(190) F(201) F(211) AND 
CONT C(42) C(45) F(201) F(211) F(190) AND 
CONT C(42) C(45) F(211) F(190) F(201) 
SIMU 0.01 C(42) C(45) F(191) F(200) F(210) AND 
CONT C(42) C(45) F(200) F(210) F(191) AND 
CONT C(42) C(45) F(210) F(191) F(200) AND 
CONT C(42) C(45) F(190) F(201) F(211) AND 
CONT C(42) C(45) F(201) F(211) F(190) AND 
CONT C(42) C(45) F(211) F(190) F(201) 
SAME C(50) C(53) F(311) F(320) F(330) AND 
CONT C(50) C(53) F(320) F(330) F(311) AND 
CONT C(50) C(53) F(330) F(311) F(320) AND 
CONT C(50) C(53) F(310) F(321) F(331) AND 
CONT C(50) C(53) F(321) F(331) F(310) AND 
CONT C(50) C(53) F(331) F(310) F(321) 
DELU 0.015 C(50) C(53) F(311) F(320) F(330) AND 
CONT C(50) C(53) F(320) F(330) F(311) AND 
CONT C(50) C(53) F(330) F(311) F(320) AND 
CONT C(50) C(53) F(310) F(321) F(331) AND 
CONT C(50) C(53) F(321) F(331) F(310) AND 
CONT C(50) C(53) F(331) F(310) F(321) 
SIMU 0.015 C(50) C(53) F(311) F(320) F(330) AND 
CONT C(50) C(53) F(320) F(330) F(311) AND 
CONT C(50) C(53) F(330) F(311) F(320) AND 
CONT C(50) C(53) F(310) F(321) F(331) AND 
CONT C(50) C(53) F(321) F(331) F(310) AND 
CONT C(50) C(53) F(331) F(310) F(321) 
SAME C(24) C(28) F(100) F(110) F(121) AND 
CONT C(24) C(28) F(110) F(121) F(100) AND 
CONT C(24) C(28) F(121) F(100) F(110) AND 
CONT C(24) C(28) F(101) F(111) F(120) AND 
CONT C(24) C(28) F(111) F(120) F(101) AND 
CONT C(24) C(28) F(120) F(101) F(111) 
DELU 0.015 C(24) C(28) F(100) F(110) F(121) AND 
CONT C(24) C(28) F(110) F(121) F(100) AND 
CONT C(24) C(28) F(121) F(100) F(110) AND 
CONT C(24) C(28) F(101) F(111) F(120) AND 
CONT C(24) C(28) F(111) F(120) F(101) AND 
CONT C(24) C(28) F(120) F(101) F(111) 
SIMU 0.015 C(24) C(28) F(100) F(110) F(121) AND 
CONT C(24) C(28) F(110) F(121) F(100) AND 
CONT C(24) C(28) F(121) F(100) F(110) AND 
CONT C(24) C(28) F(101) F(111) F(120) AND 
CONT C(24) C(28) F(111) F(120) F(101) AND 
CONT C(24) C(28) F(120) F(101) F(111) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
