# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_007-15013
_audit_block_doi                 10.5517/cc1jgcp1
_database_code_depnum_ccdc_archive 'CCDC 1413993'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(2-hydroxy-6-(2-(pyridin-2-yl)phenyl)cyclohexyl)(4-(trifluoromethyl)phenyl)methanone
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H22 F3 N O2), 0.5(C7 H8)'
_chemical_formula_sum            'C53.50 H48 F6 N2 O4'
_chemical_formula_weight         896.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6325(2)
_cell_length_b                   13.4130(3)
_cell_length_c                   18.8693(13)
_cell_angle_alpha                96.651(7)
_cell_angle_beta                 91.573(7)
_cell_angle_gamma                109.521(8)
_cell_volume                     2276.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    22475
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      66.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            59268
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_full        66.591
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7910
_reflns_number_gt                7081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 

Unless stated otherwise, the hydrogen atoms were first found in the difference map, 
then generated geometrically and refined as riding atoms with C-H distances = 0.95- 0.99 
Å and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. Hydrogen atoms H1 and H3 were found in the
difference map and freely refined.  Additionally, atoms H1 and H3 are also a
part of refined hydrogen bond interactions.

A disordered toluene resides near the crystallographic inversion center.
The connectivity and thermal parameters were obscured due to the solvents location.
The refinement of C-C distances and thermal parameters associated with atoms
{C51, C52, C53, C54, C55, C56, C57} were restrained with the rigid bond restrain 
RIGU. Due to the atom positions proximity to the special positions, additional 
hard distance restraints were needed.  A DFIX command restrained the toluene
distances to 1.396 Å with an estimated standard deception of 0.002 Å. The
model was prevented from bonding to its invention counterpart by suppressing 
the special position constraints. All site occupancies of the toluene were
fixed to 0.5 to reflect the disorder relative to the crystallographic disorder.

A disordered CF3 group was also modeled. The disorder is likely rotational 
disorder about the C47-C50 bond, which yields large thermal ellipsoids for the
F atoms and unreasonable C-F distances. To deal with these issues, the refinement of 
atoms {F4A, F5A, F6A, F4B, F5B, C6B} were restrained with the rigid bond restrain 
RIGU. The site occupancies were freely refined to convergence at 0.51(4) and 0.49(4)
for atoms {F4A, F5A, F6A} and {F4B, F5B, C6B}, respectively. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.8691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7910
_refine_ls_number_parameters     659
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.32616(15) 1.00211(8) 0.95261(6) 0.0631(3) Uani 1 1 d . . . . .
F2 F 0.11667(12) 0.92847(8) 0.99379(6) 0.0510(3) Uani 1 1 d . . . . .
F3 F 0.31265(14) 0.92079(9) 1.04421(5) 0.0573(3) Uani 1 1 d . . . . .
O1 O 0.36329(12) 0.58701(8) 0.66306(5) 0.0306(2) Uani 1 1 d . . . . .
H1 H 0.425(3) 0.6352(19) 0.6395(12) 0.066(7) Uiso 1 1 d . . . . .
O2 O 0.07357(11) 0.49182(8) 0.75125(6) 0.0333(2) Uani 1 1 d . . . . .
N1 N 0.09079(19) 0.15027(15) 0.61253(7) 0.0539(4) Uani 1 1 d . . . . .
C1 C 0.43884(16) 0.58364(11) 0.72803(7) 0.0256(3) Uani 1 1 d . . . . .
H1A H 0.4723 0.6560 0.7568 0.031 Uiso 1 1 calc R U . . .
C2 C 0.32568(15) 0.50378(10) 0.76910(7) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.3751 0.5038 0.8164 0.028 Uiso 1 1 calc R U . . .
C3 C 0.27843(16) 0.38942(10) 0.72902(7) 0.0244(3) Uani 1 1 d . . . . .
H3A H 0.2298 0.3890 0.6814 0.029 Uiso 1 1 calc R U . . .
C4 C 0.41550(17) 0.35761(11) 0.71617(8) 0.0291(3) Uani 1 1 d . . . . .
H4A H 0.4629 0.3550 0.7628 0.035 Uiso 1 1 calc R U . . .
H4B H 0.3848 0.2853 0.6888 0.035 Uiso 1 1 calc R U . . .
C5 C 0.52731(17) 0.43539(12) 0.67534(8) 0.0325(3) Uani 1 1 d . . . . .
H5A H 0.4836 0.4332 0.6268 0.039 Uiso 1 1 calc R U . . .
H5B H 0.6157 0.4139 0.6702 0.039 Uiso 1 1 calc R U . . .
C6 C 0.57227(17) 0.54866(11) 0.71474(8) 0.0309(3) Uani 1 1 d . . . . .
H6A H 0.6254 0.5522 0.7611 0.037 Uiso 1 1 calc R U . . .
H6B H 0.6406 0.5985 0.6861 0.037 Uiso 1 1 calc R U . . .
C7 C 0.17043(16) 0.30695(11) 0.76795(7) 0.0243(3) Uani 1 1 d . . . . .
C8 C 0.18926(17) 0.30974(11) 0.84177(8) 0.0307(3) Uani 1 1 d . . . . .
H8 H 0.2671 0.3668 0.8681 0.037 Uiso 1 1 calc R U . . .
C9 C 0.09763(18) 0.23170(12) 0.87763(8) 0.0338(3) Uani 1 1 d . . . . .
H9 H 0.1124 0.2359 0.9280 0.041 Uiso 1 1 calc R U . . .
C10 C -0.01543(17) 0.14756(12) 0.84015(8) 0.0315(3) Uani 1 1 d . . . . .
H10 H -0.0782 0.0935 0.8645 0.038 Uiso 1 1 calc R U . . .
C11 C -0.03630(16) 0.14275(11) 0.76684(8) 0.0270(3) Uani 1 1 d . . . . .
H11 H -0.1140 0.0850 0.7410 0.032 Uiso 1 1 calc R U . . .
C12 C 0.05506(15) 0.22149(11) 0.73028(7) 0.0232(3) Uani 1 1 d . . . . .
C13 C 0.02765(15) 0.21051(11) 0.65105(7) 0.0250(3) Uani 1 1 d . . . . .
C14 C -0.06261(18) 0.25621(14) 0.61942(9) 0.0374(4) Uani 1 1 d . . . . .
H14 H -0.1065 0.2990 0.6480 0.045 Uiso 1 1 calc R U . . .
C15 C -0.08892(19) 0.23944(15) 0.54591(9) 0.0435(4) Uani 1 1 d . . . . .
H15 H -0.1520 0.2696 0.5234 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0231(2) 0.17921(19) 0.50638(9) 0.0570(5) Uani 1 1 d . . . . .
H16 H -0.0379 0.1670 0.4557 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0652(3) 0.1365(2) 0.54143(10) 0.0802(9) Uani 1 1 d . . . . .
H17 H 0.1111 0.0944 0.5135 0.096 Uiso 1 1 calc R U . . .
C18 C 0.19325(16) 0.53882(11) 0.78329(7) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.20958(16) 0.63431(11) 0.83790(7) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.08986(16) 0.67078(11) 0.84393(8) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.0011 0.6339 0.8150 0.033 Uiso 1 1 calc R U . . .
C21 C 0.09884(17) 0.75973(12) 0.89140(8) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.0163 0.7832 0.8955 0.036 Uiso 1 1 calc R U . . .
C22 C 0.22899(17) 0.81447(11) 0.93293(7) 0.0286(3) Uani 1 1 d . . . . .
C23 C 0.34846(17) 0.77863(11) 0.92854(7) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.4369 0.8157 0.9576 0.034 Uiso 1 1 calc R U . . .
C24 C 0.33817(16) 0.68854(11) 0.88160(7) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.4195 0.6635 0.8792 0.032 Uiso 1 1 calc R U . . .
C25 C 0.24494(19) 0.91535(13) 0.98072(8) 0.0362(4) Uani 1 1 d . . . . .
F4A F 0.6589(12) 0.4971(8) 1.0219(5) 0.055(2) Uani 0.51(4) 1 d . . P A 1
F4B F 0.6474(10) 0.5019(9) 1.0180(6) 0.052(2) Uani 0.49(4) 1 d . . P A 2
F5A F 0.690(2) 0.5826(10) 0.9325(5) 0.067(2) Uani 0.51(4) 1 d . . P A 1
F5B F 0.730(3) 0.5917(13) 0.9337(8) 0.099(5) Uani 0.49(4) 1 d . . P A 2
F6A F 0.8710(13) 0.5529(10) 0.9766(9) 0.080(3) Uani 0.51(4) 1 d . . P A 1
F6B F 0.8672(13) 0.5322(18) 0.9965(13) 0.087(4) Uani 0.49(4) 1 d . . P A 2
O3 O 0.30628(11) 0.07297(8) 0.66292(5) 0.0273(2) Uani 1 1 d . . . . .
H3 H 0.230(3) 0.0951(17) 0.6503(11) 0.062(6) Uiso 1 1 d . . . . .
O4 O 0.64084(11) 0.13260(8) 0.70313(5) 0.0292(2) Uani 1 1 d . . . . .
N2 N 0.52243(14) -0.25309(10) 0.57768(6) 0.0316(3) Uani 1 1 d . . . . .
C26 C 0.29094(15) 0.05346(11) 0.73525(7) 0.0227(3) Uani 1 1 d . . . . .
H26 H 0.2844 0.1182 0.7650 0.027 Uiso 1 1 calc R U . . .
C27 C 0.43148(14) 0.03252(10) 0.76041(7) 0.0207(3) Uani 1 1 d . . . . .
H27 H 0.4249 0.0211 0.8118 0.025 Uiso 1 1 calc R U . . .
C28 C 0.44118(14) -0.06895(10) 0.71680(7) 0.0207(3) Uani 1 1 d . . . . .
H28 H 0.4448 -0.0579 0.6653 0.025 Uiso 1 1 calc R U . . .
C29 C 0.30186(15) -0.16414(11) 0.72436(7) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.3071 -0.2286 0.6948 0.028 Uiso 1 1 calc R U . . .
H29B H 0.2980 -0.1778 0.7748 0.028 Uiso 1 1 calc R U . . .
C30 C 0.16184(15) -0.14437(11) 0.70136(8) 0.0260(3) Uani 1 1 d . . . . .
H30A H 0.0747 -0.2054 0.7100 0.031 Uiso 1 1 calc R U . . .
H30B H 0.1598 -0.1391 0.6495 0.031 Uiso 1 1 calc R U . . .
C31 C 0.15376(15) -0.04187(11) 0.74250(8) 0.0251(3) Uani 1 1 d . . . . .
H31A H 0.0653 -0.0283 0.7242 0.030 Uiso 1 1 calc R U . . .
H31B H 0.1435 -0.0506 0.7937 0.030 Uiso 1 1 calc R U . . .
C32 C 0.57461(14) -0.09754(10) 0.73759(7) 0.0212(3) Uani 1 1 d . . . . .
C33 C 0.61951(15) -0.09205(11) 0.80936(7) 0.0244(3) Uani 1 1 d . . . . .
H33 H 0.5729 -0.0618 0.8454 0.029 Uiso 1 1 calc R U . . .
C34 C 0.73040(16) -0.12971(11) 0.82924(8) 0.0276(3) Uani 1 1 d . . . . .
H34 H 0.7586 -0.1256 0.8784 0.033 Uiso 1 1 calc R U . . .
C35 C 0.80005(15) -0.17322(11) 0.77749(8) 0.0278(3) Uani 1 1 d . . . . .
H35 H 0.8758 -0.1995 0.7909 0.033 Uiso 1 1 calc R U . . .
C36 C 0.75862(15) -0.17829(11) 0.70588(8) 0.0261(3) Uani 1 1 d . . . . .
H36 H 0.8074 -0.2073 0.6703 0.031 Uiso 1 1 calc R U . . .
C37 C 0.64649(15) -0.14135(10) 0.68541(7) 0.0220(3) Uani 1 1 d . . . . .
C38 C 0.60156(15) -0.15367(11) 0.60759(7) 0.0236(3) Uani 1 1 d . . . . .
C39 C 0.64065(18) -0.06800(12) 0.56856(8) 0.0329(3) Uani 1 1 d . . . . .
H39 H 0.6962 0.0017 0.5912 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5977(2) -0.08538(13) 0.49634(8) 0.0376(4) Uani 1 1 d . . . . .
H40 H 0.6243 -0.0280 0.4686 0.045 Uiso 1 1 calc R U . . .
C41 C 0.51586(19) -0.18720(14) 0.46521(8) 0.0370(4) Uani 1 1 d . . . . .
H41 H 0.4845 -0.2014 0.4158 0.044 Uiso 1 1 calc R U . . .
C42 C 0.48082(19) -0.26773(14) 0.50761(8) 0.0387(4) Uani 1 1 d . . . . .
H42 H 0.4239 -0.3377 0.4861 0.046 Uiso 1 1 calc R U . . .
C43 C 0.56680(15) 0.12909(11) 0.75449(7) 0.0226(3) Uani 1 1 d . . . . .
C44 C 0.60824(15) 0.22351(11) 0.81239(7) 0.0236(3) Uani 1 1 d . . . . .
C45 C 0.51971(16) 0.23190(11) 0.86839(7) 0.0252(3) Uani 1 1 d . . . . .
H45 H 0.4318 0.1743 0.8730 0.030 Uiso 1 1 calc R U . . .
C46 C 0.55900(17) 0.32371(11) 0.91751(8) 0.0289(3) Uani 1 1 d . . . . .
H46 H 0.4971 0.3296 0.9550 0.035 Uiso 1 1 calc R U . . .
C47 C 0.68868(17) 0.40674(12) 0.91183(8) 0.0322(3) Uani 1 1 d . . . . .
C48 C 0.78026(18) 0.39797(12) 0.85749(9) 0.0360(4) Uani 1 1 d . . . . .
H48 H 0.8705 0.4542 0.8545 0.043 Uiso 1 1 calc R U . . .
C49 C 0.73943(17) 0.30729(12) 0.80805(8) 0.0306(3) Uani 1 1 d . . . . .
H49 H 0.8014 0.3018 0.7706 0.037 Uiso 1 1 calc R U . . .
C50 C 0.7304(2) 0.50785(14) 0.96273(10) 0.0451(4) Uani 1 1 d . . . . .
C51 C 0.1421(12) 0.4315(9) 0.4219(6) 0.154(5) Uani 0.5 1 d . U P B -1
H51A H 0.2367 0.4418 0.4477 0.231 Uiso 0.5 1 calc R U P B -1
H51B H 0.1601 0.4679 0.3792 0.231 Uiso 0.5 1 calc R U P B -1
H51C H 0.0898 0.3551 0.4077 0.231 Uiso 0.5 1 calc R U P B -1
C52 C 0.0422(5) 0.4809(4) 0.4737(3) 0.0846(16) Uani 0.5 1 d D U P B -1
C53 C 0.1078(8) 0.5216(7) 0.5421(3) 0.068(2) Uani 0.5 1 d D U P B -1
H53 H 0.2062 0.5286 0.5566 0.082 Uiso 0.5 1 calc R U P B -1
C54 C 0.0117(5) 0.5508(4) 0.5869(3) 0.0779(14) Uani 0.5 1 d D U P B -1
H54 H 0.0398 0.5679 0.6367 0.093 Uiso 0.5 1 calc R U P B -1
C55 C -0.1234(8) 0.5564(9) 0.5630(4) 0.100(3) Uani 0.5 1 d D U P B -1
H55 H -0.1798 0.5797 0.5976 0.120 Uiso 0.5 1 calc R U P B -1
C56 C -0.1820(6) 0.5304(4) 0.4921(3) 0.0839(15) Uani 0.5 1 d D U P B -1
H56 H -0.2748 0.5324 0.4754 0.101 Uiso 0.5 1 calc R U P B -1
C57 C -0.0822(7) 0.5009(7) 0.4498(4) 0.067(2) Uani 0.5 1 d D U P B -1
H57 H -0.1013 0.4937 0.3995 0.080 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C25 1.3435(19) . ?
F2 C25 1.3305(19) . ?
F3 C25 1.3307(19) . ?
O1 C1 1.4213(17) . ?
O1 H1 0.89(2) . ?
O2 C18 1.2164(17) . ?
N1 C13 1.329(2) . ?
N1 C17 1.338(2) . ?
C1 C6 1.526(2) . ?
C1 C2 1.5474(19) . ?
C1 H1A 1.0000 . ?
C2 C18 1.5198(19) . ?
C2 C3 1.5420(18) . ?
C2 H2 1.0000 . ?
C3 C7 1.5187(19) . ?
C3 C4 1.534(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.524(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.394(2) . ?
C7 C12 1.404(2) . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4927(19) . ?
C13 C14 1.378(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.5093(19) . ?
C19 C24 1.395(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 C25 1.496(2) . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
F4A C50 1.325(9) . ?
F4B C50 1.325(9) . ?
F5A C50 1.364(11) . ?
F5B C50 1.308(14) . ?
F6A C50 1.290(12) . ?
F6B C50 1.367(12) . ?
O3 C26 1.4216(16) . ?
O3 H3 0.91(2) . ?
O4 C43 1.2149(16) . ?
N2 C38 1.3418(18) . ?
N2 C42 1.3436(19) . ?
C26 C31 1.5235(19) . ?
C26 C27 1.5449(18) . ?
C26 H26 1.0000 . ?
C27 C43 1.5174(19) . ?
C27 C28 1.5389(18) . ?
C27 H27 1.0000 . ?
C28 C32 1.5131(18) . ?
C28 C29 1.5359(19) . ?
C28 H28 1.0000 . ?
C29 C30 1.5203(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5253(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.3963(19) . ?
C32 C37 1.4034(19) . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.3930(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.4940(19) . ?
C38 C39 1.388(2) . ?
C39 C40 1.383(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.5081(19) . ?
C44 C45 1.394(2) . ?
C44 C49 1.394(2) . ?
C45 C46 1.387(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(2) . ?
C47 C50 1.495(2) . ?
C48 C49 1.379(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C52 1.628(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.387(2) . ?
C52 C53 1.387(2) . ?
C53 C54 1.390(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 108.3(15) . . ?
C13 N1 C17 117.52(15) . . ?
O1 C1 C6 111.92(12) . . ?
O1 C1 C2 106.55(11) . . ?
C6 C1 C2 110.51(11) . . ?
O1 C1 H1A 109.3 . . ?
C6 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C18 C2 C3 111.51(11) . . ?
C18 C2 C1 110.81(11) . . ?
C3 C2 C1 111.19(11) . . ?
C18 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C7 C3 C4 109.25(11) . . ?
C7 C3 C2 113.52(11) . . ?
C4 C3 C2 109.57(11) . . ?
C7 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C5 C4 C3 112.19(12) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 110.49(12) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 111.83(12) . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 117.94(13) . . ?
C8 C7 C3 120.81(13) . . ?
C12 C7 C3 121.10(12) . . ?
C9 C8 C7 121.73(14) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 120.01(14) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.42(14) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.96(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.94(13) . . ?
C11 C12 C13 118.14(12) . . ?
C7 C12 C13 121.91(12) . . ?
N1 C13 C14 121.63(14) . . ?
N1 C13 C12 116.03(12) . . ?
C14 C13 C12 122.28(13) . . ?
C13 C14 C15 119.66(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.86(16) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 118.24(16) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N1 C17 C16 124.07(18) . . ?
N1 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O2 C18 C19 118.82(13) . . ?
O2 C18 C2 121.45(13) . . ?
C19 C18 C2 119.73(12) . . ?
C24 C19 C20 118.65(13) . . ?
C24 C19 C18 123.44(13) . . ?
C20 C19 C18 117.90(13) . . ?
C21 C20 C19 120.92(14) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.64(14) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.35(13) . . ?
C21 C22 C25 120.55(14) . . ?
C23 C22 C25 119.05(14) . . ?
C24 C23 C22 119.77(14) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 120.64(14) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
F2 C25 F3 106.27(13) . . ?
F2 C25 F1 106.38(13) . . ?
F3 C25 F1 105.79(14) . . ?
F2 C25 C22 113.47(14) . . ?
F3 C25 C22 112.57(13) . . ?
F1 C25 C22 111.82(12) . . ?
C26 O3 H3 106.7(14) . . ?
C38 N2 C42 117.55(13) . . ?
O3 C26 C31 111.52(11) . . ?
O3 C26 C27 106.83(10) . . ?
C31 C26 C27 110.48(11) . . ?
O3 C26 H26 109.3 . . ?
C31 C26 H26 109.3 . . ?
C27 C26 H26 109.3 . . ?
C43 C27 C28 111.64(11) . . ?
C43 C27 C26 109.86(10) . . ?
C28 C27 C26 110.17(11) . . ?
C43 C27 H27 108.4 . . ?
C28 C27 H27 108.4 . . ?
C26 C27 H27 108.4 . . ?
C32 C28 C29 108.28(10) . . ?
C32 C28 C27 114.59(11) . . ?
C29 C28 C27 109.64(11) . . ?
C32 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C27 C28 H28 108.0 . . ?
C30 C29 C28 111.97(11) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 111.03(11) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C26 C31 C30 111.55(11) . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C37 118.09(12) . . ?
C33 C32 C28 120.96(12) . . ?
C37 C32 C28 120.58(12) . . ?
C34 C33 C32 121.52(13) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 119.97(13) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.53(13) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.89(13) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 119.98(12) . . ?
C36 C37 C38 118.52(12) . . ?
C32 C37 C38 121.45(12) . . ?
N2 C38 C39 122.16(13) . . ?
N2 C38 C37 115.69(12) . . ?
C39 C38 C37 122.14(13) . . ?
C40 C39 C38 119.16(14) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 119.08(14) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 118.25(14) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
N2 C42 C41 123.79(15) . . ?
N2 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
O4 C43 C44 119.32(12) . . ?
O4 C43 C27 121.11(12) . . ?
C44 C43 C27 119.56(11) . . ?
C45 C44 C49 118.93(13) . . ?
C45 C44 C43 123.08(12) . . ?
C49 C44 C43 117.97(12) . . ?
C46 C45 C44 120.45(13) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.82(14) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.25(14) . . ?
C46 C47 C50 120.64(15) . . ?
C48 C47 C50 119.09(14) . . ?
C49 C48 C47 119.69(14) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C44 120.80(14) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
F5B C50 F4B 107.1(10) . . ?
F6A C50 F4A 111.8(7) . . ?
F6A C50 F5A 103.5(10) . . ?
F4A C50 F5A 104.1(7) . . ?
F5B C50 F6B 107.1(10) . . ?
F4B C50 F6B 101.2(10) . . ?
F6A C50 C47 113.6(6) . . ?
F5B C50 C47 114.6(7) . . ?
F4B C50 C47 113.8(5) . . ?
F4A C50 C47 113.1(5) . . ?
F5A C50 C47 109.8(5) . . ?
F6B C50 C47 112.0(6) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 121.1(5) . . ?
C57 C52 C51 124.1(6) . . ?
C53 C52 C51 113.7(6) . . ?
C52 C53 C54 111.7(5) . . ?
C52 C53 H53 124.2 . . ?
C54 C53 H53 124.2 . . ?
C53 C54 C55 123.8(6) . . ?
C53 C54 H54 118.1 . . ?
C55 C54 H54 118.1 . . ?
C54 C55 C56 124.8(7) . . ?
C54 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C57 C56 C55 108.9(6) . . ?
C57 C56 H56 125.5 . . ?
C55 C56 H56 125.5 . . ?
C52 C57 C56 126.6(6) . . ?
C52 C57 H57 116.7 . . ?
C56 C57 H57 116.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C18 -58.86(14) . . . . ?
C6 C1 C2 C18 179.34(11) . . . . ?
O1 C1 C2 C3 65.76(14) . . . . ?
C6 C1 C2 C3 -56.04(15) . . . . ?
C18 C2 C3 C7 -57.39(15) . . . . ?
C1 C2 C3 C7 178.40(11) . . . . ?
C18 C2 C3 C4 -179.83(11) . . . . ?
C1 C2 C3 C4 55.96(14) . . . . ?
C7 C3 C4 C5 178.42(12) . . . . ?
C2 C3 C4 C5 -56.64(15) . . . . ?
C3 C4 C5 C6 56.56(17) . . . . ?
O1 C1 C6 C5 -62.77(15) . . . . ?
C2 C1 C6 C5 55.81(16) . . . . ?
C4 C5 C6 C1 -55.88(17) . . . . ?
C4 C3 C7 C8 80.81(16) . . . . ?
C2 C3 C7 C8 -41.80(18) . . . . ?
C4 C3 C7 C12 -94.63(15) . . . . ?
C2 C3 C7 C12 142.75(13) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C3 C7 C8 C9 -175.93(14) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C10 C11 C12 C13 179.15(13) . . . . ?
C8 C7 C12 C11 -0.1(2) . . . . ?
C3 C7 C12 C11 175.52(12) . . . . ?
C8 C7 C12 C13 -178.95(13) . . . . ?
C3 C7 C12 C13 -3.4(2) . . . . ?
C17 N1 C13 C14 0.8(3) . . . . ?
C17 N1 C13 C12 178.2(2) . . . . ?
C11 C12 C13 N1 -85.15(18) . . . . ?
C7 C12 C13 N1 93.76(18) . . . . ?
C11 C12 C13 C14 92.24(18) . . . . ?
C7 C12 C13 C14 -88.85(18) . . . . ?
N1 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 C15 -177.20(15) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C13 N1 C17 C16 -0.9(4) . . . . ?
C15 C16 C17 N1 0.0(4) . . . . ?
C3 C2 C18 O2 -16.58(18) . . . . ?
C1 C2 C18 O2 107.86(14) . . . . ?
C3 C2 C18 C19 163.79(11) . . . . ?
C1 C2 C18 C19 -71.77(15) . . . . ?
O2 C18 C19 C24 174.67(13) . . . . ?
C2 C18 C19 C24 -5.69(19) . . . . ?
O2 C18 C19 C20 -6.32(19) . . . . ?
C2 C18 C19 C20 173.32(12) . . . . ?
C24 C19 C20 C21 1.0(2) . . . . ?
C18 C19 C20 C21 -178.10(12) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C23 -1.9(2) . . . . ?
C20 C21 C22 C25 175.55(13) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C25 C22 C23 C24 -176.50(13) . . . . ?
C22 C23 C24 C19 0.9(2) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
C18 C19 C24 C23 177.13(12) . . . . ?
C21 C22 C25 F2 17.6(2) . . . . ?
C23 C22 C25 F2 -164.99(13) . . . . ?
C21 C22 C25 F3 138.31(15) . . . . ?
C23 C22 C25 F3 -44.25(19) . . . . ?
C21 C22 C25 F1 -102.76(17) . . . . ?
C23 C22 C25 F1 74.68(18) . . . . ?
O3 C26 C27 C43 59.84(13) . . . . ?
C31 C26 C27 C43 -178.69(11) . . . . ?
O3 C26 C27 C28 -63.56(13) . . . . ?
C31 C26 C27 C28 57.90(14) . . . . ?
C43 C27 C28 C32 58.15(14) . . . . ?
C26 C27 C28 C32 -179.49(10) . . . . ?
C43 C27 C28 C29 -179.87(10) . . . . ?
C26 C27 C28 C29 -57.51(13) . . . . ?
C32 C28 C29 C30 -177.50(11) . . . . ?
C27 C28 C29 C30 56.82(14) . . . . ?
C28 C29 C30 C31 -55.44(15) . . . . ?
O3 C26 C31 C30 62.14(14) . . . . ?
C27 C26 C31 C30 -56.51(14) . . . . ?
C29 C30 C31 C26 55.09(15) . . . . ?
C29 C28 C32 C33 -79.12(15) . . . . ?
C27 C28 C32 C33 43.60(17) . . . . ?
C29 C28 C32 C37 93.85(14) . . . . ?
C27 C28 C32 C37 -143.42(12) . . . . ?
C37 C32 C33 C34 -0.8(2) . . . . ?
C28 C32 C33 C34 172.33(12) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C34 C35 C36 C37 -0.8(2) . . . . ?
C35 C36 C37 C32 0.5(2) . . . . ?
C35 C36 C37 C38 -177.08(12) . . . . ?
C33 C32 C37 C36 0.32(19) . . . . ?
C28 C32 C37 C36 -172.85(12) . . . . ?
C33 C32 C37 C38 177.81(12) . . . . ?
C28 C32 C37 C38 4.64(19) . . . . ?
C42 N2 C38 C39 -0.2(2) . . . . ?
C42 N2 C38 C37 -179.48(13) . . . . ?
C36 C37 C38 N2 73.78(16) . . . . ?
C32 C37 C38 N2 -103.75(15) . . . . ?
C36 C37 C38 C39 -105.49(16) . . . . ?
C32 C37 C38 C39 76.99(18) . . . . ?
N2 C38 C39 C40 -0.4(2) . . . . ?
C37 C38 C39 C40 178.78(14) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C38 N2 C42 C41 0.6(2) . . . . ?
C40 C41 C42 N2 -0.4(3) . . . . ?
C28 C27 C43 O4 24.90(17) . . . . ?
C26 C27 C43 O4 -97.64(14) . . . . ?
C28 C27 C43 C44 -156.60(11) . . . . ?
C26 C27 C43 C44 80.87(14) . . . . ?
O4 C43 C44 C45 171.74(13) . . . . ?
C27 C43 C44 C45 -6.79(19) . . . . ?
O4 C43 C44 C49 -6.36(19) . . . . ?
C27 C43 C44 C49 175.11(12) . . . . ?
C49 C44 C45 C46 2.3(2) . . . . ?
C43 C44 C45 C46 -175.83(12) . . . . ?
C44 C45 C46 C47 -1.4(2) . . . . ?
C45 C46 C47 C48 -0.6(2) . . . . ?
C45 C46 C47 C50 177.89(15) . . . . ?
C46 C47 C48 C49 1.7(2) . . . . ?
C50 C47 C48 C49 -176.79(15) . . . . ?
C47 C48 C49 C44 -0.9(2) . . . . ?
C45 C44 C49 C48 -1.1(2) . . . . ?
C43 C44 C49 C48 177.07(13) . . . . ?
C46 C47 C50 F6A 147.2(9) . . . . ?
C48 C47 C50 F6A -34.2(9) . . . . ?
C46 C47 C50 F5B -113.1(15) . . . . ?
C48 C47 C50 F5B 65.4(15) . . . . ?
C46 C47 C50 F4B 10.6(6) . . . . ?
C48 C47 C50 F4B -170.9(6) . . . . ?
C46 C47 C50 F4A 18.4(6) . . . . ?
C48 C47 C50 F4A -163.1(6) . . . . ?
C46 C47 C50 F5A -97.4(9) . . . . ?
C48 C47 C50 F5A 81.1(9) . . . . ?
C46 C47 C50 F6B 124.6(15) . . . . ?
C48 C47 C50 F6B -56.9(15) . . . . ?
C57 C52 C53 C54 19.2(13) . . . . ?
C51 C52 C53 C54 -172.6(6) . . . . ?
C52 C53 C54 C55 -10.7(11) . . . . ?
C53 C54 C55 C56 2.3(15) . . . . ?
C54 C55 C56 C57 -1.5(13) . . . . ?
C53 C52 C57 C56 -21.6(14) . . . . ?
C51 C52 C57 C56 171.5(7) . . . . ?
C55 C56 C57 C52 11.0(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 0.89(2) 2.00(2) 2.8782(16) 168(2) 1_565
O3 H3 N1 0.91(2) 1.90(2) 2.8010(17) 171(2) .

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, Hexane'
####################################################################### 
# 
# 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_007-15127
_database_code_depnum_ccdc_archive 'CCDC 1431932'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Cp*Rhodium(III) Enolate of 1-phenyl-3-(2-(pyridin-2-yl)phenyl)propan-1-one'
_chemical_name_common            ?
_chemical_melting_point          377
_chemical_formula_moiety         'C24 B F20, C30 H31 N O Rh'
_chemical_formula_sum            'C54 H31 B F20 N O Rh'
_chemical_formula_weight         1203.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8540(8)
_cell_length_b                   13.0781(9)
_cell_length_c                   16.1540(11)
_cell_angle_alpha                79.702(2)
_cell_angle_beta                 80.128(2)
_cell_angle_gamma                73.163(2)
_cell_volume                     2339.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    -403
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.074
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            75602
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.803
_diffrn_reflns_theta_max         68.095
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             8279
_reflns_number_gt                7906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_refine_special_details          
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.6328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8279
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.05729(2) 0.80525(2) 0.21613(2) 0.01797(6) Uani 1 1 d . . . . .
O1 O 0.09985(12) 0.65410(11) 0.29897(8) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.21727(15) 0.81906(13) 0.25114(10) 0.0204(3) Uani 1 1 d . . . . .
C1 C -0.00954(18) 0.70057(15) 0.32633(12) 0.0200(4) Uani 1 1 d . . . . .
C2 C -0.03372(18) 0.80956(15) 0.34393(12) 0.0194(4) Uani 1 1 d . . . . .
H2 H -0.121(2) 0.8525(16) 0.3476(12) 0.013(5) Uiso 1 1 d . . . . .
C3 C 0.03496(18) 0.84309(15) 0.40065(12) 0.0201(4) Uani 1 1 d . . . . .
H3A H -0.0032 0.8350 0.4601 0.024 Uiso 1 1 calc R U . . .
H3B H 0.1171 0.7957 0.3981 0.024 Uiso 1 1 calc R U . . .
C4 C 0.03797(18) 0.95910(15) 0.37260(12) 0.0199(4) Uani 1 1 d . . . . .
C5 C -0.05257(18) 1.04225(16) 0.40475(13) 0.0235(4) Uani 1 1 d . . . . .
H5 H -0.1148 1.0250 0.4453 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0543(2) 1.15001(17) 0.37902(14) 0.0270(4) Uani 1 1 d . . . . .
H6 H -0.1184 1.2053 0.4006 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0375(2) 1.17652(17) 0.32195(14) 0.0285(5) Uani 1 1 d . . . . .
H7 H 0.0374 1.2499 0.3049 0.034 Uiso 1 1 calc R U . . .
C8 C 0.12927(19) 1.09539(17) 0.28995(13) 0.0266(4) Uani 1 1 d . . . . .
H8 H 0.1928 1.1135 0.2513 0.032 Uiso 1 1 calc R U . . .
C9 C 0.12988(18) 0.98690(16) 0.31366(12) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.23360(18) 0.90380(16) 0.28088(12) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.34749(19) 0.91248(17) 0.28216(14) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.3576 0.9722 0.3032 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4455(2) 0.83534(19) 0.25316(15) 0.0325(5) Uani 1 1 d . . . . .
H12 H 0.5234 0.8421 0.2525 0.039 Uiso 1 1 calc R U . . .
C13 C 0.42864(19) 0.74778(18) 0.22499(14) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.4946 0.6927 0.2053 0.035 Uiso 1 1 calc R U . . .
C14 C 0.31375(18) 0.74189(16) 0.22600(13) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.3025 0.6806 0.2081 0.029 Uiso 1 1 calc R U . . .
C15 C -0.10211(18) 0.64387(15) 0.32828(12) 0.0217(4) Uani 1 1 d . . . . .
C16 C -0.21942(19) 0.68506(16) 0.36270(14) 0.0261(4) Uani 1 1 d . . . . .
H16 H -0.2420 0.7517 0.3849 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3038(2) 0.62925(18) 0.36483(15) 0.0334(5) Uani 1 1 d . . . . .
H17 H -0.3840 0.6585 0.3872 0.040 Uiso 1 1 calc R U . . .
C18 C -0.2704(2) 0.53060(18) 0.33416(16) 0.0362(5) Uani 1 1 d . . . . .
H18 H -0.3280 0.4927 0.3350 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1533(2) 0.48770(18) 0.30251(15) 0.0330(5) Uani 1 1 d . . . . .
H19 H -0.1305 0.4194 0.2830 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0689(2) 0.54327(16) 0.29892(13) 0.0257(4) Uani 1 1 d . . . . .
H20 H 0.0112 0.5134 0.2766 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0043(2) 0.77202(18) 0.10523(13) 0.0297(5) Uani 1 1 d . . . . .
C22 C -0.09184(19) 0.85825(18) 0.14304(12) 0.0280(5) Uani 1 1 d . . . . .
C23 C -0.03809(19) 0.94442(17) 0.13918(12) 0.0252(4) Uani 1 1 d . . . . .
C24 C 0.08096(19) 0.91114(16) 0.09766(12) 0.0242(4) Uani 1 1 d . . . . .
C25 C 0.1027(2) 0.80473(17) 0.07721(12) 0.0268(4) Uani 1 1 d . . . . .
C26 C -0.0211(3) 0.6669(2) 0.09289(15) 0.0436(6) Uani 1 1 d . . . . .
H26A H 0.0505 0.6089 0.1044 0.065 Uiso 1 1 calc R U . . .
H26B H -0.0353 0.6706 0.0343 0.065 Uiso 1 1 calc R U . . .
H26C H -0.0894 0.6523 0.1319 0.065 Uiso 1 1 calc R U . . .
C27 C -0.2186(2) 0.8620(2) 0.17529(15) 0.0412(6) Uani 1 1 d . . . . .
H27A H -0.2282 0.7887 0.1862 0.062 Uiso 1 1 calc R U . . .
H27B H -0.2693 0.9056 0.1328 0.062 Uiso 1 1 calc R U . . .
H27C H -0.2415 0.8943 0.2280 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0989(2) 1.05213(18) 0.16692(15) 0.0377(6) Uani 1 1 d . . . . .
H28A H -0.1611 1.0446 0.2142 0.057 Uiso 1 1 calc R U . . .
H28B H -0.1346 1.1017 0.1195 0.057 Uiso 1 1 calc R U . . .
H28C H -0.0408 1.0808 0.1852 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1662(2) 0.97961(19) 0.07710(14) 0.0341(5) Uani 1 1 d . . . . .
H29A H 0.1461 1.0322 0.1172 0.051 Uiso 1 1 calc R U . . .
H29B H 0.1611 1.0177 0.0193 0.051 Uiso 1 1 calc R U . . .
H29C H 0.2472 0.9338 0.0814 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2167(2) 0.7408(2) 0.03263(15) 0.0403(6) Uani 1 1 d . . . . .
H30A H 0.2829 0.7673 0.0406 0.060 Uiso 1 1 calc R U . . .
H30B H 0.2106 0.7491 -0.0281 0.060 Uiso 1 1 calc R U . . .
H30C H 0.2308 0.6645 0.0564 0.060 Uiso 1 1 calc R U . . .
F1 F 0.28508(10) 0.22783(9) 0.35572(7) 0.0237(2) Uani 1 1 d . . . . .
F2 F 0.11249(11) 0.32890(10) 0.46485(8) 0.0314(3) Uani 1 1 d . . . . .
F3 F 0.11059(11) 0.52814(10) 0.49874(8) 0.0331(3) Uani 1 1 d . . . . .
F4 F 0.28960(11) 0.61747(9) 0.42412(8) 0.0291(3) Uani 1 1 d . . . . .
F5 F 0.45910(10) 0.52034(9) 0.31276(7) 0.0244(2) Uani 1 1 d . . . . .
F6 F 0.60707(10) 0.32572(9) 0.39029(7) 0.0241(2) Uani 1 1 d . . . . .
F7 F 0.69196(12) 0.17993(10) 0.51767(7) 0.0324(3) Uani 1 1 d . . . . .
F8 F 0.68639(12) -0.02897(10) 0.52821(8) 0.0367(3) Uani 1 1 d . . . . .
F9 F 0.59237(11) -0.08738(9) 0.40625(8) 0.0335(3) Uani 1 1 d . . . . .
F10 F 0.50673(11) 0.05476(9) 0.28041(8) 0.0282(3) Uani 1 1 d . . . . .
F11 F 0.62211(10) 0.15657(10) 0.14318(8) 0.0293(3) Uani 1 1 d . . . . .
F12 F 0.55376(13) 0.08866(12) 0.01892(9) 0.0443(4) Uani 1 1 d . . . . .
F13 F 0.32054(14) 0.15228(13) -0.00836(9) 0.0473(4) Uani 1 1 d . . . . .
F14 F 0.15952(12) 0.28630(11) 0.09246(8) 0.0370(3) Uani 1 1 d . . . . .
F15 F 0.22540(10) 0.36303(10) 0.21059(7) 0.0288(3) Uani 1 1 d . . . . .
F16 F 0.75474(10) 0.25934(9) 0.23961(7) 0.0250(2) Uani 1 1 d . . . . .
F17 F 0.87934(11) 0.37261(11) 0.12904(8) 0.0342(3) Uani 1 1 d . . . . .
F18 F 0.77008(13) 0.55030(12) 0.02742(9) 0.0422(3) Uani 1 1 d . . . . .
F19 F 0.52758(12) 0.60981(10) 0.03755(8) 0.0378(3) Uani 1 1 d . . . . .
F20 F 0.39955(10) 0.49618(9) 0.14729(7) 0.0275(3) Uani 1 1 d . . . . .
C31 C 0.37789(17) 0.37071(15) 0.32491(12) 0.0187(4) Uani 1 1 d . . . . .
C32 C 0.28778(18) 0.32662(15) 0.36919(12) 0.0203(4) Uani 1 1 d . . . . .
C33 C 0.19799(18) 0.37672(16) 0.42673(12) 0.0237(4) Uani 1 1 d . . . . .
C34 C 0.19729(18) 0.47609(17) 0.44457(12) 0.0239(4) Uani 1 1 d . . . . .
C35 C 0.28742(18) 0.52148(15) 0.40568(12) 0.0223(4) Uani 1 1 d . . . . .
C36 C 0.37408(17) 0.46920(15) 0.34742(12) 0.0202(4) Uani 1 1 d . . . . .
C37 C 0.55124(17) 0.20031(15) 0.32706(12) 0.0188(4) Uani 1 1 d . . . . .
C38 C 0.60116(17) 0.22359(15) 0.39146(12) 0.0203(4) Uani 1 1 d . . . . .
C39 C 0.64564(18) 0.15035(17) 0.45802(13) 0.0240(4) Uani 1 1 d . . . . .
C40 C 0.64337(19) 0.04424(16) 0.46365(13) 0.0266(4) Uani 1 1 d . . . . .
C41 C 0.59655(18) 0.01566(16) 0.40222(14) 0.0249(4) Uani 1 1 d . . . . .
C42 C 0.55260(17) 0.09261(16) 0.33625(13) 0.0212(4) Uani 1 1 d . . . . .
C43 C 0.42785(18) 0.25981(15) 0.18743(12) 0.0203(4) Uani 1 1 d . . . . .
C44 C 0.50474(19) 0.19172(16) 0.13297(13) 0.0249(4) Uani 1 1 d . . . . .
C45 C 0.4721(2) 0.15480(18) 0.06849(13) 0.0310(5) Uani 1 1 d . . . . .
C46 C 0.3555(2) 0.18626(19) 0.05450(13) 0.0327(5) Uani 1 1 d . . . . .
C47 C 0.27462(19) 0.25451(18) 0.10491(13) 0.0280(5) Uani 1 1 d . . . . .
C48 C 0.31181(19) 0.29140(16) 0.16813(12) 0.0236(4) Uani 1 1 d . . . . .
C49 C 0.56913(17) 0.37168(15) 0.20088(12) 0.0193(4) Uani 1 1 d . . . . .
C50 C 0.69195(18) 0.34641(15) 0.19236(12) 0.0208(4) Uani 1 1 d . . . . .
C51 C 0.75970(18) 0.40447(17) 0.13540(13) 0.0249(4) Uani 1 1 d . . . . .
C52 C 0.7052(2) 0.49396(18) 0.08339(13) 0.0288(5) Uani 1 1 d . . . . .
C53 C 0.5830(2) 0.52312(17) 0.08872(13) 0.0265(4) Uani 1 1 d . . . . .
C54 C 0.51941(18) 0.46245(16) 0.14594(12) 0.0224(4) Uani 1 1 d . . . . .
B1 B 0.4822(2) 0.30074(17) 0.25994(14) 0.0191(4) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.1334(16) . ?
Rh1 C23 2.149(2) . ?
Rh1 O1 2.1588(13) . ?
Rh1 C2 2.1614(19) . ?
Rh1 C22 2.171(2) . ?
Rh1 C24 2.1801(19) . ?
Rh1 C21 2.200(2) . ?
Rh1 C25 2.217(2) . ?
Rh1 C1 2.2235(18) . ?
O1 C1 1.300(2) . ?
N1 C14 1.345(3) . ?
N1 C10 1.358(2) . ?
C1 C2 1.441(3) . ?
C1 C15 1.485(3) . ?
C2 C3 1.517(3) . ?
C2 H2 1.03(2) . ?
C3 C4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.392(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.477(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.404(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.430(3) . ?
C21 C22 1.440(3) . ?
C21 C26 1.497(3) . ?
C22 C23 1.434(3) . ?
C22 C27 1.493(3) . ?
C23 C24 1.433(3) . ?
C23 C28 1.494(3) . ?
C24 C25 1.428(3) . ?
C24 C29 1.495(3) . ?
C25 C30 1.507(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F1 C32 1.358(2) . ?
F2 C33 1.346(2) . ?
F3 C34 1.336(2) . ?
F4 C35 1.349(2) . ?
F5 C36 1.356(2) . ?
F6 C38 1.354(2) . ?
F7 C39 1.348(2) . ?
F8 C40 1.344(2) . ?
F9 C41 1.352(2) . ?
F10 C42 1.356(2) . ?
F11 C44 1.362(2) . ?
F12 C45 1.350(3) . ?
F13 C46 1.346(2) . ?
F14 C47 1.345(3) . ?
F15 C48 1.353(2) . ?
F16 C50 1.351(2) . ?
F17 C51 1.349(2) . ?
F18 C52 1.343(2) . ?
F19 C53 1.349(2) . ?
F20 C54 1.358(2) . ?
C31 C36 1.386(3) . ?
C31 C32 1.390(3) . ?
C31 B1 1.646(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.378(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.378(3) . ?
C37 C42 1.385(3) . ?
C37 C38 1.398(3) . ?
C37 B1 1.656(3) . ?
C38 C39 1.373(3) . ?
C39 C40 1.382(3) . ?
C40 C41 1.369(3) . ?
C41 C42 1.387(3) . ?
C43 C48 1.390(3) . ?
C43 C44 1.390(3) . ?
C43 B1 1.660(3) . ?
C44 C45 1.376(3) . ?
C45 C46 1.370(3) . ?
C46 C47 1.369(3) . ?
C47 C48 1.387(3) . ?
C49 C50 1.384(3) . ?
C49 C54 1.393(3) . ?
C49 B1 1.653(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.375(3) . ?
C52 C53 1.378(3) . ?
C53 C54 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 C23 115.14(7) . . ?
N1 Rh1 O1 82.21(6) . . ?
C23 Rh1 O1 161.95(7) . . ?
N1 Rh1 C2 93.17(7) . . ?
C23 Rh1 C2 106.80(8) . . ?
O1 Rh1 C2 65.33(6) . . ?
N1 Rh1 C22 153.09(7) . . ?
C23 Rh1 C22 38.78(8) . . ?
O1 Rh1 C22 124.48(7) . . ?
C2 Rh1 C22 101.06(8) . . ?
N1 Rh1 C24 90.51(7) . . ?
C23 Rh1 C24 38.67(8) . . ?
O1 Rh1 C24 153.41(7) . . ?
C2 Rh1 C24 140.94(8) . . ?
C22 Rh1 C24 64.14(8) . . ?
N1 Rh1 C21 138.34(8) . . ?
C23 Rh1 C21 64.50(8) . . ?
O1 Rh1 C21 106.46(7) . . ?
C2 Rh1 C21 127.84(8) . . ?
C22 Rh1 C21 38.46(9) . . ?
C24 Rh1 C21 63.34(8) . . ?
N1 Rh1 C25 101.90(7) . . ?
C23 Rh1 C25 64.56(8) . . ?
O1 Rh1 C25 118.81(7) . . ?
C2 Rh1 C25 164.74(8) . . ?
C22 Rh1 C25 64.14(8) . . ?
C24 Rh1 C25 37.90(8) . . ?
C21 Rh1 C25 37.77(8) . . ?
N1 Rh1 C1 103.60(6) . . ?
C23 Rh1 C1 130.00(8) . . ?
O1 Rh1 C1 34.46(6) . . ?
C2 Rh1 C1 38.33(7) . . ?
C22 Rh1 C1 101.69(7) . . ?
C24 Rh1 C1 165.81(8) . . ?
C21 Rh1 C1 105.49(7) . . ?
C25 Rh1 C1 137.05(7) . . ?
C1 O1 Rh1 75.49(10) . . ?
C14 N1 C10 118.38(17) . . ?
C14 N1 Rh1 113.10(13) . . ?
C10 N1 Rh1 127.43(14) . . ?
O1 C1 C2 116.53(17) . . ?
O1 C1 C15 118.68(17) . . ?
C2 C1 C15 124.43(18) . . ?
O1 C1 Rh1 70.05(10) . . ?
C2 C1 Rh1 68.51(10) . . ?
C15 C1 Rh1 126.47(13) . . ?
C1 C2 C3 123.38(18) . . ?
C1 C2 Rh1 73.17(11) . . ?
C3 C2 Rh1 111.55(13) . . ?
C1 C2 H2 115.2(11) . . ?
C3 C2 H2 112.8(11) . . ?
Rh1 C2 H2 114.3(11) . . ?
C4 C3 C2 110.31(15) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C9 117.95(18) . . ?
C5 C4 C3 120.06(17) . . ?
C9 C4 C3 121.99(17) . . ?
C6 C5 C4 121.72(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.50(19) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.93(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 119.96(18) . . ?
C8 C9 C10 118.30(18) . . ?
C4 C9 C10 121.54(17) . . ?
N1 C10 C11 120.65(19) . . ?
N1 C10 C9 119.97(17) . . ?
C11 C10 C9 119.38(17) . . ?
C12 C11 C10 120.50(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N1 C14 C13 122.98(19) . . ?
N1 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C20 119.19(18) . . ?
C16 C15 C1 121.75(18) . . ?
C20 C15 C1 118.97(19) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C25 C21 C22 108.59(18) . . ?
C25 C21 C26 124.5(2) . . ?
C22 C21 C26 126.9(2) . . ?
C25 C21 Rh1 71.76(11) . . ?
C22 C21 Rh1 69.67(11) . . ?
C26 C21 Rh1 126.48(15) . . ?
C23 C22 C21 107.73(18) . . ?
C23 C22 C27 125.3(2) . . ?
C21 C22 C27 126.8(2) . . ?
C23 C22 Rh1 69.77(11) . . ?
C21 C22 Rh1 71.87(12) . . ?
C27 C22 Rh1 126.96(15) . . ?
C24 C23 C22 107.33(18) . . ?
C24 C23 C28 126.6(2) . . ?
C22 C23 C28 125.9(2) . . ?
C24 C23 Rh1 71.85(11) . . ?
C22 C23 Rh1 71.45(12) . . ?
C28 C23 Rh1 125.85(14) . . ?
C25 C24 C23 109.19(18) . . ?
C25 C24 C29 126.1(2) . . ?
C23 C24 C29 124.68(19) . . ?
C25 C24 Rh1 72.46(11) . . ?
C23 C24 Rh1 69.48(11) . . ?
C29 C24 Rh1 125.68(14) . . ?
C24 C25 C21 107.16(19) . . ?
C24 C25 C30 125.9(2) . . ?
C21 C25 C30 126.9(2) . . ?
C24 C25 Rh1 69.65(11) . . ?
C21 C25 Rh1 70.48(11) . . ?
C30 C25 Rh1 126.06(16) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 113.56(17) . . ?
C36 C31 B1 126.55(17) . . ?
C32 C31 B1 119.65(16) . . ?
F1 C32 C33 116.25(16) . . ?
F1 C32 C31 119.22(17) . . ?
C33 C32 C31 124.53(18) . . ?
F2 C33 C34 120.69(18) . . ?
F2 C33 C32 120.28(18) . . ?
C34 C33 C32 119.02(18) . . ?
F3 C34 C35 120.12(18) . . ?
F3 C34 C33 120.82(18) . . ?
C35 C34 C33 119.06(18) . . ?
F4 C35 C34 119.75(18) . . ?
F4 C35 C36 120.46(17) . . ?
C34 C35 C36 119.78(18) . . ?
F5 C36 C35 115.30(16) . . ?
F5 C36 C31 120.75(17) . . ?
C35 C36 C31 123.94(18) . . ?
C42 C37 C38 112.49(18) . . ?
C42 C37 B1 127.60(17) . . ?
C38 C37 B1 119.23(16) . . ?
F6 C38 C39 115.73(17) . . ?
F6 C38 C37 119.12(17) . . ?
C39 C38 C37 125.15(17) . . ?
F7 C39 C38 121.22(17) . . ?
F7 C39 C40 119.46(18) . . ?
C38 C39 C40 119.32(19) . . ?
F8 C40 C41 120.99(18) . . ?
F8 C40 C39 120.43(19) . . ?
C41 C40 C39 118.58(19) . . ?
F9 C41 C40 119.99(19) . . ?
F9 C41 C42 120.05(19) . . ?
C40 C41 C42 119.96(18) . . ?
F10 C42 C37 121.16(18) . . ?
F10 C42 C41 114.33(17) . . ?
C37 C42 C41 124.49(19) . . ?
C48 C43 C44 112.52(18) . . ?
C48 C43 B1 127.99(18) . . ?
C44 C43 B1 119.31(17) . . ?
F11 C44 C45 115.91(18) . . ?
F11 C44 C43 118.86(17) . . ?
C45 C44 C43 125.2(2) . . ?
F12 C45 C46 119.94(19) . . ?
F12 C45 C44 120.7(2) . . ?
C46 C45 C44 119.3(2) . . ?
F13 C46 C47 120.2(2) . . ?
F13 C46 C45 120.9(2) . . ?
C47 C46 C45 118.85(19) . . ?
F14 C47 C46 119.90(19) . . ?
F14 C47 C48 120.2(2) . . ?
C46 C47 C48 119.9(2) . . ?
F15 C48 C47 114.57(18) . . ?
F15 C48 C43 121.32(17) . . ?
C47 C48 C43 124.1(2) . . ?
C50 C49 C54 113.06(17) . . ?
C50 C49 B1 127.36(17) . . ?
C54 C49 B1 119.27(17) . . ?
F16 C50 C49 120.85(17) . . ?
F16 C50 C51 115.03(18) . . ?
C49 C50 C51 124.11(19) . . ?
F17 C51 C52 119.44(18) . . ?
F17 C51 C50 120.53(19) . . ?
C52 C51 C50 120.02(19) . . ?
F18 C52 C51 120.5(2) . . ?
F18 C52 C53 120.9(2) . . ?
C51 C52 C53 118.62(18) . . ?
F19 C53 C54 121.0(2) . . ?
F19 C53 C52 119.70(18) . . ?
C54 C53 C52 119.28(19) . . ?
F20 C54 C53 115.77(18) . . ?
F20 C54 C49 119.32(17) . . ?
C53 C54 C49 124.90(19) . . ?
C31 B1 C49 113.38(15) . . ?
C31 B1 C37 101.43(15) . . ?
C49 B1 C37 114.14(16) . . ?
C31 B1 C43 112.85(16) . . ?
C49 B1 C43 102.21(15) . . ?
C37 B1 C43 113.33(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C2 -51.91(15) . . . . ?
Rh1 O1 C1 C15 121.47(16) . . . . ?
O1 C1 C2 C3 -52.4(3) . . . . ?
C15 C1 C2 C3 134.6(2) . . . . ?
Rh1 C1 C2 C3 -105.08(18) . . . . ?
O1 C1 C2 Rh1 52.66(15) . . . . ?
C15 C1 C2 Rh1 -120.30(18) . . . . ?
C1 C2 C3 C4 150.26(18) . . . . ?
Rh1 C2 C3 C4 66.72(18) . . . . ?
C2 C3 C4 C5 88.5(2) . . . . ?
C2 C3 C4 C9 -91.0(2) . . . . ?
C9 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C6 -178.53(18) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C4 -1.8(3) . . . . ?
C7 C8 C9 C10 -176.75(19) . . . . ?
C5 C4 C9 C8 0.9(3) . . . . ?
C3 C4 C9 C8 -179.64(18) . . . . ?
C5 C4 C9 C10 175.69(17) . . . . ?
C3 C4 C9 C10 -4.8(3) . . . . ?
C14 N1 C10 C11 2.5(3) . . . . ?
Rh1 N1 C10 C11 -164.71(15) . . . . ?
C14 N1 C10 C9 -176.48(17) . . . . ?
Rh1 N1 C10 C9 16.4(2) . . . . ?
C8 C9 C10 N1 -136.21(19) . . . . ?
C4 C9 C10 N1 48.9(3) . . . . ?
C8 C9 C10 C11 44.8(3) . . . . ?
C4 C9 C10 C11 -130.0(2) . . . . ?
N1 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C10 N1 C14 C13 -3.4(3) . . . . ?
Rh1 N1 C14 C13 165.50(16) . . . . ?
C12 C13 C14 N1 1.8(3) . . . . ?
O1 C1 C15 C16 175.08(18) . . . . ?
C2 C1 C15 C16 -12.1(3) . . . . ?
Rh1 C1 C15 C16 -99.5(2) . . . . ?
O1 C1 C15 C20 -1.3(3) . . . . ?
C2 C1 C15 C20 171.49(18) . . . . ?
Rh1 C1 C15 C20 84.1(2) . . . . ?
C20 C15 C16 C17 -2.6(3) . . . . ?
C1 C15 C16 C17 -178.99(19) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C16 C15 C20 C19 1.6(3) . . . . ?
C1 C15 C20 C19 178.13(18) . . . . ?
C25 C21 C22 C23 -0.6(2) . . . . ?
C26 C21 C22 C23 -178.1(2) . . . . ?
Rh1 C21 C22 C23 60.88(13) . . . . ?
C25 C21 C22 C27 175.4(2) . . . . ?
C26 C21 C22 C27 -2.1(3) . . . . ?
Rh1 C21 C22 C27 -123.0(2) . . . . ?
C25 C21 C22 Rh1 -61.52(14) . . . . ?
C26 C21 C22 Rh1 121.0(2) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C27 C22 C23 C24 -175.06(19) . . . . ?
Rh1 C22 C23 C24 63.32(14) . . . . ?
C21 C22 C23 C28 176.46(19) . . . . ?
C27 C22 C23 C28 0.3(3) . . . . ?
Rh1 C22 C23 C28 -121.3(2) . . . . ?
C21 C22 C23 Rh1 -62.23(14) . . . . ?
C27 C22 C23 Rh1 121.6(2) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C28 C23 C24 C25 -176.48(19) . . . . ?
Rh1 C23 C24 C25 61.90(14) . . . . ?
C22 C23 C24 C29 177.05(19) . . . . ?
C28 C23 C24 C29 1.7(3) . . . . ?
Rh1 C23 C24 C29 -119.9(2) . . . . ?
C22 C23 C24 Rh1 -63.06(13) . . . . ?
C28 C23 C24 Rh1 121.6(2) . . . . ?
C23 C24 C25 C21 0.8(2) . . . . ?
C29 C24 C25 C21 -177.41(19) . . . . ?
Rh1 C24 C25 C21 60.82(14) . . . . ?
C23 C24 C25 C30 179.5(2) . . . . ?
C29 C24 C25 C30 1.3(3) . . . . ?
Rh1 C24 C25 C30 -120.4(2) . . . . ?
C23 C24 C25 Rh1 -60.05(14) . . . . ?
C29 C24 C25 Rh1 121.8(2) . . . . ?
C22 C21 C25 C24 -0.1(2) . . . . ?
C26 C21 C25 C24 177.5(2) . . . . ?
Rh1 C21 C25 C24 -60.29(14) . . . . ?
C22 C21 C25 C30 -178.8(2) . . . . ?
C26 C21 C25 C30 -1.2(3) . . . . ?
Rh1 C21 C25 C30 121.0(2) . . . . ?
C22 C21 C25 Rh1 60.21(14) . . . . ?
C26 C21 C25 Rh1 -122.2(2) . . . . ?
C36 C31 C32 F1 -176.97(16) . . . . ?
B1 C31 C32 F1 -2.3(3) . . . . ?
C36 C31 C32 C33 3.6(3) . . . . ?
B1 C31 C32 C33 178.22(18) . . . . ?
F1 C32 C33 F2 -1.3(3) . . . . ?
C31 C32 C33 F2 178.12(18) . . . . ?
F1 C32 C33 C34 178.58(18) . . . . ?
C31 C32 C33 C34 -2.0(3) . . . . ?
F2 C33 C34 F3 -1.4(3) . . . . ?
C32 C33 C34 F3 178.73(18) . . . . ?
F2 C33 C34 C35 178.70(18) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
F3 C34 C35 F4 1.7(3) . . . . ?
C33 C34 C35 F4 -178.32(18) . . . . ?
F3 C34 C35 C36 -177.52(18) . . . . ?
C33 C34 C35 C36 2.4(3) . . . . ?
F4 C35 C36 F5 0.9(3) . . . . ?
C34 C35 C36 F5 -179.87(17) . . . . ?
F4 C35 C36 C31 -179.84(18) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C32 C31 C36 F5 176.96(16) . . . . ?
B1 C31 C36 F5 2.8(3) . . . . ?
C32 C31 C36 C35 -2.3(3) . . . . ?
B1 C31 C36 C35 -176.48(18) . . . . ?
C42 C37 C38 F6 179.32(16) . . . . ?
B1 C37 C38 F6 -9.4(3) . . . . ?
C42 C37 C38 C39 -1.0(3) . . . . ?
B1 C37 C38 C39 170.28(19) . . . . ?
F6 C38 C39 F7 -0.1(3) . . . . ?
C37 C38 C39 F7 -179.77(18) . . . . ?
F6 C38 C39 C40 -179.74(17) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
F7 C39 C40 F8 0.3(3) . . . . ?
C38 C39 C40 F8 179.99(18) . . . . ?
F7 C39 C40 C41 -179.65(18) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
F8 C40 C41 F9 0.5(3) . . . . ?
C39 C40 C41 F9 -179.58(18) . . . . ?
F8 C40 C41 C42 179.95(18) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C38 C37 C42 F10 179.23(17) . . . . ?
B1 C37 C42 F10 8.9(3) . . . . ?
C38 C37 C42 C41 0.9(3) . . . . ?
B1 C37 C42 C41 -169.45(19) . . . . ?
F9 C41 C42 F10 0.6(3) . . . . ?
C40 C41 C42 F10 -178.86(18) . . . . ?
F9 C41 C42 C37 179.06(18) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C48 C43 C44 F11 178.37(16) . . . . ?
B1 C43 C44 F11 2.9(3) . . . . ?
C48 C43 C44 C45 -2.3(3) . . . . ?
B1 C43 C44 C45 -177.74(19) . . . . ?
F11 C44 C45 F12 -0.6(3) . . . . ?
C43 C44 C45 F12 -179.98(19) . . . . ?
F11 C44 C45 C46 179.73(18) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
F12 C45 C46 F13 -0.1(3) . . . . ?
C44 C45 C46 F13 179.57(19) . . . . ?
F12 C45 C46 C47 -179.15(19) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
F13 C46 C47 F14 1.1(3) . . . . ?
C45 C46 C47 F14 -179.85(19) . . . . ?
F13 C46 C47 C48 -178.34(18) . . . . ?
C45 C46 C47 C48 0.7(3) . . . . ?
F14 C47 C48 F15 -3.0(3) . . . . ?
C46 C47 C48 F15 176.43(18) . . . . ?
F14 C47 C48 C43 177.58(18) . . . . ?
C46 C47 C48 C43 -3.0(3) . . . . ?
C44 C43 C48 F15 -175.81(17) . . . . ?
B1 C43 C48 F15 -0.8(3) . . . . ?
C44 C43 C48 C47 3.6(3) . . . . ?
B1 C43 C48 C47 178.55(18) . . . . ?
C54 C49 C50 F16 -178.62(16) . . . . ?
B1 C49 C50 F16 -5.1(3) . . . . ?
C54 C49 C50 C51 0.0(3) . . . . ?
B1 C49 C50 C51 173.49(18) . . . . ?
F16 C50 C51 F17 0.8(3) . . . . ?
C49 C50 C51 F17 -177.87(17) . . . . ?
F16 C50 C51 C52 179.28(17) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
F17 C51 C52 F18 -0.9(3) . . . . ?
C50 C51 C52 F18 -179.43(18) . . . . ?
F17 C51 C52 C53 177.77(18) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
F18 C52 C53 F19 -0.5(3) . . . . ?
C51 C52 C53 F19 -179.14(18) . . . . ?
F18 C52 C53 C54 178.98(19) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
F19 C53 C54 F20 -0.4(3) . . . . ?
C52 C53 C54 F20 -179.87(18) . . . . ?
F19 C53 C54 C49 179.75(18) . . . . ?
C52 C53 C54 C49 0.3(3) . . . . ?
C50 C49 C54 F20 179.75(16) . . . . ?
B1 C49 C54 F20 5.6(3) . . . . ?
C50 C49 C54 C53 -0.4(3) . . . . ?
B1 C49 C54 C53 -174.54(18) . . . . ?
C36 C31 B1 C49 -15.6(3) . . . . ?
C32 C31 B1 C49 170.49(17) . . . . ?
C36 C31 B1 C37 107.2(2) . . . . ?
C32 C31 B1 C37 -66.7(2) . . . . ?
C36 C31 B1 C43 -131.24(19) . . . . ?
C32 C31 B1 C43 54.9(2) . . . . ?
C50 C49 B1 C31 126.4(2) . . . . ?
C54 C49 B1 C31 -60.4(2) . . . . ?
C50 C49 B1 C37 10.9(3) . . . . ?
C54 C49 B1 C37 -175.90(16) . . . . ?
C50 C49 B1 C43 -111.8(2) . . . . ?
C54 C49 B1 C43 61.4(2) . . . . ?
C42 C37 B1 C31 111.1(2) . . . . ?
C38 C37 B1 C31 -58.7(2) . . . . ?
C42 C37 B1 C49 -126.6(2) . . . . ?
C38 C37 B1 C49 63.6(2) . . . . ?
C42 C37 B1 C43 -10.2(3) . . . . ?
C38 C37 B1 C43 -179.95(17) . . . . ?
C48 C43 B1 C31 11.0(3) . . . . ?
C44 C43 B1 C31 -174.28(17) . . . . ?
C48 C43 B1 C49 -111.1(2) . . . . ?
C44 C43 B1 C49 63.6(2) . . . . ?
C48 C43 B1 C37 125.6(2) . . . . ?
C44 C43 B1 C37 -59.7(2) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
