# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_L8
_database_code_depnum_ccdc_archive 'CCDC 1438009'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H36 N O2'
_chemical_formula_sum            'C25 H36 N O2'
_chemical_formula_weight         382.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H23N7O6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3642(4)
_cell_length_b                   9.4591(5)
_cell_length_c                   14.1094(8)
_cell_angle_alpha                102.920(5)
_cell_angle_beta                 92.153(4)
_cell_angle_gamma                91.142(4)
_cell_volume                     1086.81(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      28.3460
_cell_measurement_theta_min      3.8790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_min         3.243
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   23.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -99.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -26.00   14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -57.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   51.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663   57.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -79.00  -22.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -57.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00   11.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -87.00    1.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -57.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega  -86.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -57.0000  120.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0491411000
_diffrn_orient_matrix_UB_12      -0.0576099000
_diffrn_orient_matrix_UB_13      -0.0277966000
_diffrn_orient_matrix_UB_21      0.0684322000
_diffrn_orient_matrix_UB_22      -0.0428414000
_diffrn_orient_matrix_UB_23      -0.0107432000
_diffrn_orient_matrix_UB_31      -0.0104803000
_diffrn_orient_matrix_UB_32      -0.0277404000
_diffrn_orient_matrix_UB_33      0.0421558000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3535
_reflns_number_total             5168
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0538P)²+0.4243P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B), C26(H26A,H26B), C24(H24A,
 H24B), C15(H15A,H15B), C25(H25A,H25B), C14(H14A,H14B), C17(H17A,H17B),
 C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C9(H9), C4(H4), C12(H12), C11(H11)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O21 O 0.33372(15) 0.61207(13) 0.53106(8) 0.0238(3) Uani 1 1 d . . . . .
O13 O 0.63262(15) 1.04416(13) 0.64868(9) 0.0252(3) Uani 1 1 d . . . . .
N7 N 0.5686(2) 0.67740(16) 1.06517(11) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.4314(2) 0.66394(18) 0.70030(12) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.3848 0.5788 0.7105 0.024 Uiso 1 1 calc R . . . .
C3 C 0.4153(2) 0.69843(18) 0.60952(12) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.5180(2) 0.75813(18) 0.77580(12) 0.0198(4) Uani 1 1 d . . . . .
C8 C 0.5184(2) 0.57188(18) 0.98887(12) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.5692(2) 0.91880(18) 0.66852(12) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.5888(2) 0.88456(18) 0.75893(12) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.6493 0.9462 0.8085 0.026 Uiso 1 1 calc R . . . .
C22 C 0.2674(2) 0.47625(18) 0.54333(12) 0.0216(4) Uani 1 1 d . . . . .
H22A H 0.1944 0.4930 0.5962 0.026 Uiso 1 1 calc R . . . .
H22B H 0.3522 0.4156 0.5588 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1795(2) 0.40231(18) 0.44951(12) 0.0212(4) Uani 1 1 d . . . . .
H23A H 0.2546 0.3818 0.3978 0.025 Uiso 1 1 calc R . . . .
H23B H 0.1003 0.4668 0.4322 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5359(2) 0.72777(19) 0.87510(12) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.5010(2) 0.59227(18) 0.89420(12) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.4662 0.5154 0.8437 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4828(2) 0.82611(18) 0.59307(12) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.4701 0.8489 0.5325 0.025 Uiso 1 1 calc R . . . .
C27 C -0.1652(2) -0.04303(19) 0.28491(13) 0.0258(4) Uani 1 1 d . . . . .
H27A H -0.2462 0.0183 0.2658 0.031 Uiso 1 1 calc R . . . .
H27B H -0.0913 -0.0665 0.2327 0.031 Uiso 1 1 calc R . . . .
C26 C -0.0744(2) 0.04041(19) 0.37731(13) 0.0241(4) Uani 1 1 d . . . . .
H26A H -0.1485 0.0625 0.4295 0.029 Uiso 1 1 calc R . . . .
H26B H 0.0067 -0.0213 0.3960 0.029 Uiso 1 1 calc R . . . .
C24 C 0.0968(2) 0.26123(18) 0.45872(12) 0.0221(4) Uani 1 1 d . . . . .
H24A H 0.0225 0.2827 0.5109 0.027 Uiso 1 1 calc R . . . .
H24B H 0.1766 0.1979 0.4767 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6023(3) 0.8066(2) 1.04627(14) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.6381 0.8814 1.0979 0.041 Uiso 1 1 calc R . . . .
C15 C 0.7643(2) 1.28320(19) 0.70679(14) 0.0281(4) Uani 1 1 d . . . . .
H15A H 0.6744 1.3346 0.6868 0.034 Uiso 1 1 calc R . . . .
H15B H 0.8374 1.2625 0.6540 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0058(2) 0.18095(18) 0.36591(12) 0.0229(4) Uani 1 1 d . . . . .
H25A H -0.0751 0.2435 0.3480 0.028 Uiso 1 1 calc R . . . .
H25B H 0.0796 0.1594 0.3135 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7069(2) 1.14426(19) 0.73155(13) 0.0259(4) Uani 1 1 d . . . . .
H14A H 0.7971 1.0985 0.7564 0.031 Uiso 1 1 calc R . . . .
H14B H 0.6307 1.1667 0.7825 0.031 Uiso 1 1 calc R . . . .
C11 C 0.5872(2) 0.83616(19) 0.95518(13) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.6114 0.9290 0.9471 0.034 Uiso 1 1 calc R . . . .
C17 C 0.9131(2) 1.5233(2) 0.79300(14) 0.0299(4) Uani 1 1 d . . . . .
H17A H 0.8259 1.5788 0.7741 0.036 Uiso 1 1 calc R . . . .
H17B H 0.9917 1.5126 0.7433 0.036 Uiso 1 1 calc R . . . .
C16 C 0.8497(3) 1.3752(2) 0.79889(14) 0.0305(5) Uani 1 1 d . . . . .
H16A H 0.7758 1.3876 0.8513 0.037 Uiso 1 1 calc R . . . .
H16B H 0.9387 1.3207 0.8167 0.037 Uiso 1 1 calc R . . . .
C28 C -0.2453(3) -0.1829(2) 0.29912(14) 0.0343(5) Uani 1 1 d . . . . .
H28A H -0.2985 -0.2329 0.2392 0.051 Uiso 1 1 calc GR . . . .
H28B H -0.3220 -0.1600 0.3488 0.051 Uiso 1 1 calc GR . . . .
H28C H -0.1656 -0.2439 0.3183 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.9897(3) 1.6056(2) 0.88971(14) 0.0340(5) Uani 1 1 d . . . . .
H18A H 0.9121 1.6103 0.9396 0.041 Uiso 1 1 calc R . . . .
H18B H 1.0792 1.5510 0.9066 0.041 Uiso 1 1 calc R . . . .
C19 C 1.0491(3) 1.7586(2) 0.89089(15) 0.0375(5) Uani 1 1 d . . . . .
H19A H 0.9607 1.8135 0.8730 0.045 Uiso 1 1 calc R . . . .
H19B H 1.1296 1.7546 0.8427 0.045 Uiso 1 1 calc R . . . .
C20 C 1.1202(3) 1.8363(2) 0.98978(17) 0.0464(6) Uani 1 1 d . . . . .
H20A H 1.1503 1.9341 0.9881 0.070 Uiso 1 1 calc GR . . . .
H20B H 1.2130 1.7865 1.0056 0.070 Uiso 1 1 calc GR . . . .
H20C H 1.0424 1.8373 1.0382 0.070 Uiso 1 1 calc GR . . . .


_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
O21 C3 1.3694(19) . ?
O21 C22 1.4374(19) . ?
O13 C5 1.3786(19) . ?
O13 C14 1.441(2) . ?
N7 C8 1.342(2) . ?
N7 C12 1.335(2) . ?
C2 C3 1.393(2) . ?
C2 C1 1.395(2) . ?
C3 C4 1.392(2) . ?
C1 C6 1.395(2) . ?
C1 C10 1.494(2) . ?
C8 C8 1.491(3) 2_667 ?
C8 C9 1.394(2) . ?
C5 C6 1.389(2) . ?
C5 C4 1.387(2) . ?
C22 C23 1.508(2) . ?
C23 C24 1.525(2) . ?
C10 C9 1.395(2) . ?
C10 C11 1.393(2) . ?
C27 C26 1.530(2) . ?
C27 C28 1.528(2) . ?
C26 C25 1.520(2) . ?
C24 C25 1.526(2) . ?
C12 C11 1.377(2) . ?
C15 C14 1.507(2) . ?
C15 C16 1.535(3) . ?
C17 C16 1.508(2) . ?
C17 C18 1.523(3) . ?
C18 C19 1.517(3) . ?
C19 C20 1.518(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
C3 O21 C22 117.36(13) . . ?
C5 O13 C14 114.80(13) . . ?
C12 N7 C8 116.30(15) . . ?
C3 C2 C1 119.47(15) . . ?
O21 C3 C2 123.53(15) . . ?
O21 C3 C4 115.30(14) . . ?
C4 C3 C2 121.16(15) . . ?
C2 C1 C6 119.49(16) . . ?
C2 C1 C10 121.59(15) . . ?
C6 C1 C10 118.91(15) . . ?
N7 C8 C8 115.65(19) . 2_667 ?
N7 C8 C9 123.28(15) . . ?
C9 C8 C8 121.07(19) . 2_667 ?
O13 C5 C6 122.77(15) . . ?
O13 C5 C4 116.66(15) . . ?
C4 C5 C6 120.57(15) . . ?
C5 C6 C1 120.35(16) . . ?
O21 C22 C23 108.13(13) . . ?
C22 C23 C24 111.31(14) . . ?
C9 C10 C1 123.04(15) . . ?
C11 C10 C1 121.09(15) . . ?
C11 C10 C9 115.87(16) . . ?
C8 C9 C10 120.08(15) . . ?
C5 C4 C3 118.92(15) . . ?
C28 C27 C26 112.22(15) . . ?
C25 C26 C27 113.59(15) . . ?
C23 C24 C25 113.84(14) . . ?
N7 C12 C11 124.10(17) . . ?
C14 C15 C16 107.02(15) . . ?
C26 C25 C24 112.52(14) . . ?
O13 C14 C15 112.36(14) . . ?
C12 C11 C10 120.37(16) . . ?
C16 C17 C18 111.80(16) . . ?
C17 C16 C15 116.85(16) . . ?
C19 C18 C17 114.88(16) . . ?
C18 C19 C20 112.41(17) . . ?

_olex2_date_sample_data_collection 2015-04-29
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L12
_database_code_depnum_ccdc_archive 'CCDC 1438010'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H36 F20 N2 O4'
_chemical_formula_sum            'C42 H36 F20 N2 O4'
_chemical_formula_weight         1012.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42N2O4F20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.4859(15)
_cell_length_b                   11.4530(8)
_cell_length_c                   10.2680(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.482(8)
_cell_angle_gamma                90.00
_cell_volume                     2144.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      26.6870
_cell_measurement_theta_min      3.6920
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         3.27
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038  -99.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038  -57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038   19.0000 -150.0000 96
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0387604000
_diffrn_orient_matrix_UB_12      0.0035215000
_diffrn_orient_matrix_UB_13      0.0150438000
_diffrn_orient_matrix_UB_21      0.0026005000
_diffrn_orient_matrix_UB_22      -0.0603814000
_diffrn_orient_matrix_UB_23      -0.0141699000
_diffrn_orient_matrix_UB_31      0.0014697000
_diffrn_orient_matrix_UB_32      0.0135521000
_diffrn_orient_matrix_UB_33      -0.0669013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3003
_reflns_number_total             5043
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1180P)²+1.8010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2543
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C12(H12A,H12B), C14(H14A,
 H14B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C7(H7), C11(H11), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.00667(12) 0.8147(2) 0.3708(2) 0.0369(6) Uani 1 d . . .
N1 N -0.09285(15) 0.9695(2) 1.0246(3) 0.0358(6) Uani 1 d . . .
O3 O -0.24314(13) 0.8958(2) 0.2947(2) 0.0463(6) Uani 1 d . . .
C17 C 0.07413(18) 0.7978(3) 0.4578(3) 0.0357(7) Uani 1 d . . .
H17A H 0.0690 0.7360 0.5203 0.043 Uiso 1 calc . . R
H17B H 0.0882 0.8689 0.5068 0.043 Uiso 1 calc . . R
C1 C -0.03555(16) 0.9820(2) 0.9596(3) 0.0293(7) Uani 1 d . . .
C2 C -0.04098(17) 0.9627(2) 0.8256(3) 0.0295(6) Uani 1 d . . .
H2 H -0.0003 0.9740 0.7846 0.035 Uiso 1 calc . . R
C9 C -0.11789(18) 0.8625(3) 0.3389(3) 0.0345(7) Uani 1 d . . .
H9 H -0.1193 0.8527 0.2487 0.041 Uiso 1 calc . . R
F6 F 0.25539(14) 0.6490(2) 0.3003(3) 0.0671(7) Uani 1 d . . .
C7 C -0.04995(18) 0.8658(3) 0.5607(3) 0.0320(7) Uani 1 d . . .
H7 H -0.0063 0.8540 0.6188 0.038 Uiso 1 calc . . R
C6 C -0.11244(18) 0.9009(2) 0.6084(3) 0.0320(7) Uani 1 d . . .
C11 C -0.17902(18) 0.9128(3) 0.5214(3) 0.0349(7) Uani 1 d . . .
H11 H -0.2215 0.9348 0.5526 0.042 Uiso 1 calc . . R
C8 C -0.05250(18) 0.8481(3) 0.4263(3) 0.0324(7) Uani 1 d . . .
F1 F -0.34934(16) 0.6623(3) 0.3458(3) 0.0752(8) Uani 1 d . . .
C3 C -0.10730(17) 0.9263(2) 0.7514(3) 0.0307(7) Uani 1 d . . .
C5 C -0.15639(19) 0.9368(3) 0.9522(3) 0.0390(8) Uani 1 d . . .
H5 H -0.1967 0.9289 0.9949 0.047 Uiso 1 calc . . R
C10 C -0.18038(19) 0.8913(3) 0.3879(3) 0.0359(7) Uani 1 d . . .
C18 C 0.13164(19) 0.7653(3) 0.3758(3) 0.0390(8) Uani 1 d . . .
H18A H 0.1349 0.8259 0.3110 0.047 Uiso 1 calc . . R
H18B H 0.1179 0.6930 0.3289 0.047 Uiso 1 calc . . R
C4 C -0.16634(18) 0.9140(3) 0.8187(3) 0.0366(7) Uani 1 d . . .
H4 H -0.2120 0.8907 0.7741 0.044 Uiso 1 calc . . R
F7 F 0.27394(16) 0.8359(2) 0.3157(3) 0.0798(9) Uani 1 d . . .
F8 F 0.34088(16) 0.6167(3) 0.5376(3) 0.0847(9) Uani 1 d . . .
C19 C 0.20521(19) 0.7506(3) 0.4634(4) 0.0414(8) Uani 1 d . . .
H19A H 0.2143 0.8176 0.5215 0.050 Uiso 1 calc . . R
H19B H 0.2036 0.6818 0.5181 0.050 Uiso 1 calc . . R
F9 F 0.39419(16) 0.7076(3) 0.3995(4) 0.0961(11) Uani 1 d . . .
C20 C 0.2670(2) 0.7385(3) 0.3876(4) 0.0526(10) Uani 1 d . . .
F2 F -0.46048(17) 0.7294(3) 0.3047(3) 0.0946(10) Uani 1 d . . .
F10 F 0.35912(15) 0.8007(3) 0.5586(4) 0.0966(11) Uani 1 d . . .
C12 C -0.3095(2) 0.9188(4) 0.3389(4) 0.0510(10) Uani 1 d . . .
H12A H -0.3090 0.9970 0.3752 0.061 Uiso 1 calc . . R
H12B H -0.3167 0.8637 0.4074 0.061 Uiso 1 calc . . R
F3 F -0.3758(2) 0.5382(3) 0.1170(4) 0.1061(12) Uani 1 d . . .
F5 F -0.4482(2) 0.5004(3) 0.2499(4) 0.1161(13) Uani 1 d . . .
C14 C -0.3797(2) 0.7865(4) 0.1603(4) 0.0518(10) Uani 1 d . . .
H14A H -0.4146 0.7910 0.0788 0.062 Uiso 1 calc . . R
H14B H -0.3329 0.7631 0.1375 0.062 Uiso 1 calc . . R
F4 F -0.4870(2) 0.6017(3) 0.0820(4) 0.1334(17) Uani 1 d . . .
C15 C -0.4045(2) 0.6937(4) 0.2451(4) 0.0560(10) Uani 1 d . . .
C16 C -0.4297(3) 0.5812(5) 0.1730(6) 0.0757(15) Uani 1 d . . .
C13 C -0.3713(2) 0.9070(4) 0.2212(5) 0.0597(12) Uani 1 d . . .
H13A H -0.4171 0.9284 0.2493 0.072 Uiso 1 calc . . R
H13B H -0.3627 0.9623 0.1538 0.072 Uiso 1 calc . . R
C21 C 0.3424(2) 0.7161(5) 0.4732(6) 0.0671(13) Uani 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
O1 C17 1.423(4) . ?
O1 C8 1.369(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.336(4) . ?
O3 C10 1.378(4) . ?
O3 C12 1.402(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(5) . ?
C1 C1 1.493(6) 3_577 ?
C1 C2 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.391(4) . ?
C9 C10 1.374(5) . ?
F6 C20 1.355(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(5) . ?
C7 C8 1.388(4) . ?
C6 C11 1.403(4) . ?
C6 C3 1.485(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
F1 C15 1.376(5) . ?
C3 C4 1.392(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.512(5) . ?
C4 H4 0.9300 . ?
F7 C20 1.355(5) . ?
F8 C21 1.319(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.491(5) . ?
F9 C21 1.318(5) . ?
C20 C21 1.543(6) . ?
F2 C15 1.349(5) . ?
F10 C21 1.309(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.525(5) . ?
F3 C16 1.325(6) . ?
F5 C16 1.298(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.493(6) . ?
C14 C13 1.514(6) . ?
F4 C16 1.312(6) . ?
C15 C16 1.520(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
C8 O1 C17 117.0(2) . . ?
C5 N1 C1 116.4(3) . . ?
C10 O3 C12 117.7(3) . . ?
O1 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
O1 C17 C18 108.0(3) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
N1 C1 C1 116.4(3) . 3_577 ?
N1 C1 C2 122.8(3) . . ?
C2 C1 C1 120.7(3) . 3_577 ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C6 C11 119.9(3) . . ?
C7 C6 C3 119.0(3) . . ?
C11 C6 C3 121.1(3) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 C6 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
O1 C8 C9 115.7(3) . . ?
O1 C8 C7 123.8(3) . . ?
C7 C8 C9 120.5(3) . . ?
C2 C3 C6 120.4(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C6 122.9(3) . . ?
N1 C5 H5 117.7 . . ?
N1 C5 C4 124.6(3) . . ?
C4 C5 H5 117.7 . . ?
O3 C10 C11 123.7(3) . . ?
C9 C10 O3 114.7(3) . . ?
C9 C10 C11 121.6(3) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.1(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.0(3) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
F6 C20 C19 111.4(3) . . ?
F6 C20 C21 106.3(3) . . ?
F7 C20 F6 106.4(3) . . ?
F7 C20 C19 110.9(3) . . ?
F7 C20 C21 106.8(4) . . ?
C19 C20 C21 114.5(4) . . ?
O3 C12 H12A 110.1 . . ?
O3 C12 H12B 110.1 . . ?
O3 C12 C13 107.9(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C15 C14 C13 115.4(4) . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
F1 C15 C14 111.3(3) . . ?
F1 C15 C16 106.0(4) . . ?
F2 C15 F1 105.5(4) . . ?
F2 C15 C14 112.4(4) . . ?
F2 C15 C16 106.3(4) . . ?
C14 C15 C16 114.7(4) . . ?
F3 C16 C15 109.5(4) . . ?
F5 C16 F3 106.9(5) . . ?
F5 C16 F4 107.4(4) . . ?
F5 C16 C15 113.4(5) . . ?
F4 C16 F3 109.5(5) . . ?
F4 C16 C15 110.0(4) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 C12 114.9(3) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
F8 C21 C20 109.7(4) . . ?
F9 C21 F8 107.5(4) . . ?
F9 C21 C20 111.0(4) . . ?
F10 C21 F8 109.0(5) . . ?
F10 C21 F9 109.0(4) . . ?
F10 C21 C20 110.5(4) . . ?

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 C17 C18 C19 178.0(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
N1 C5 C4 C3 -0.7(5) . . . . ?
O3 C12 C13 C14 62.5(5) . . . . ?
C17 O1 C8 C9 -179.2(3) . . . . ?
C17 O1 C8 C7 -0.1(4) . . . . ?
C17 C18 C19 C20 -170.2(3) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
C1 C1 C2 C3 178.5(3) 3_577 . . . ?
C1 C2 C3 C6 -177.5(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
F6 C20 C21 F8 -61.5(5) . . . . ?
F6 C20 C21 F9 57.1(5) . . . . ?
F6 C20 C21 F10 178.2(4) . . . . ?
C7 C6 C11 C10 -1.3(4) . . . . ?
C7 C6 C3 C2 26.8(4) . . . . ?
C7 C6 C3 C4 -152.2(3) . . . . ?
C6 C7 C8 O1 179.3(3) . . . . ?
C6 C7 C8 C9 -1.6(4) . . . . ?
C6 C11 C10 O3 177.3(3) . . . . ?
C6 C11 C10 C9 -2.2(5) . . . . ?
C6 C3 C4 C5 178.5(3) . . . . ?
C11 C6 C3 C2 -152.7(3) . . . . ?
C11 C6 C3 C4 28.3(4) . . . . ?
C8 O1 C17 C18 -178.3(3) . . . . ?
C8 C9 C10 O3 -175.8(3) . . . . ?
C8 C9 C10 C11 3.7(5) . . . . ?
C8 C7 C6 C11 3.2(4) . . . . ?
C8 C7 C6 C3 -176.3(3) . . . . ?
F1 C15 C16 F3 -65.2(5) . . . . ?
F1 C15 C16 F5 54.2(5) . . . . ?
F1 C15 C16 F4 174.5(4) . . . . ?
C3 C6 C11 C10 178.2(3) . . . . ?
C5 N1 C1 C1 -179.8(3) . . . 3_577 ?
C5 N1 C1 C2 0.1(4) . . . . ?
C10 O3 C12 C13 -174.3(3) . . . . ?
C10 C9 C8 O1 177.4(3) . . . . ?
C10 C9 C8 C7 -1.8(4) . . . . ?
C18 C19 C20 F6 -55.9(4) . . . . ?
C18 C19 C20 F7 62.4(4) . . . . ?
C18 C19 C20 C21 -176.6(3) . . . . ?
F7 C20 C21 F8 -174.8(4) . . . . ?
F7 C20 C21 F9 -56.1(5) . . . . ?
F7 C20 C21 F10 65.0(5) . . . . ?
C19 C20 C21 F8 62.0(5) . . . . ?
C19 C20 C21 F9 -179.4(4) . . . . ?
C19 C20 C21 F10 -58.3(5) . . . . ?
F2 C15 C16 F3 -177.1(4) . . . . ?
F2 C15 C16 F5 -57.7(5) . . . . ?
F2 C15 C16 F4 62.6(6) . . . . ?
C12 O3 C10 C9 176.7(3) . . . . ?
C12 O3 C10 C11 -2.8(5) . . . . ?
C14 C15 C16 F3 58.0(5) . . . . ?
C14 C15 C16 F5 177.4(4) . . . . ?
C14 C15 C16 F4 -62.4(6) . . . . ?
C15 C14 C13 C12 67.2(5) . . . . ?
C13 C14 C15 F1 -73.3(5) . . . . ?
C13 C14 C15 F2 44.7(5) . . . . ?
C13 C14 C15 C16 166.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
