# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_d8v191033_0m
_database_code_depnum_ccdc_archive 'CCDC 1967399'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Cl F3 N'
_chemical_formula_weight         399.83

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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.6636(9)
_cell_length_b                   8.9777(11)
_cell_length_c                   13.8142(16)
_cell_angle_alpha                83.784(4)
_cell_angle_beta                 78.625(3)
_cell_angle_gamma                68.828(3)
_cell_volume                     981.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4882
_cell_measurement_theta_min      5.621
_cell_measurement_theta_max      54.827

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10892
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3812
_reflns_number_gt                2935
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+0.2366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.041(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3812
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_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
Cl1 Cl -0.36618(7) 0.69847(9) 0.91870(6) 0.0972(3) Uani 1 1 d . . . . .
F1 F 0.7006(2) 0.29333(17) 0.89379(11) 0.0939(5) Uani 1 1 d . . . . .
F2 F 0.9342(2) 0.1525(3) 0.93745(14) 0.1225(7) Uani 1 1 d . . . . .
F3 F 0.7372(2) 0.0592(2) 0.95496(12) 0.1097(6) Uani 1 1 d . . . . .
N1 N 1.0092(2) 0.2504(3) 0.55963(15) 0.0769(6) Uani 1 1 d . . . . .
C1 C 0.5944(2) 0.4963(2) 0.61448(13) 0.0467(4) Uani 1 1 d . . . . .
C2 C 0.6593(3) 0.5993(3) 0.54781(15) 0.0587(5) Uani 1 1 d . . . . .
H2 H 0.7718 0.5630 0.5183 0.070 Uiso 1 1 calc R U . . .
C3 C 0.5591(3) 0.7505(3) 0.52654(17) 0.0690(6) Uani 1 1 d . . . . .
H3 H 0.6036 0.8168 0.4827 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3900(3) 0.8070(3) 0.57007(17) 0.0690(6) Uani 1 1 d . . . . .
H4 H 0.3224 0.9105 0.5546 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3230(3) 0.7116(2) 0.63513(16) 0.0589(5) Uani 1 1 d . . . . .
H5 H 0.2103 0.7509 0.6639 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4237(2) 0.5533(2) 0.65925(13) 0.0462(4) Uani 1 1 d . . . . .
C7 C 0.3574(2) 0.4495(2) 0.72577(13) 0.0449(4) Uani 1 1 d . . . . .
C8 C 0.4576(2) 0.2943(2) 0.74643(13) 0.0449(4) Uani 1 1 d . . . . .
C9 C 0.6325(2) 0.2379(2) 0.70636(13) 0.0456(4) Uani 1 1 d . . . . .
C10 C 0.6959(2) 0.3376(2) 0.64022(13) 0.0462(4) Uani 1 1 d . . . . .
C11 C 0.8709(2) 0.2860(2) 0.59537(14) 0.0558(5) Uani 1 1 d . . . . .
C12 C 0.3805(2) 0.1880(2) 0.81195(16) 0.0599(5) Uani 1 1 d . . . . .
H12 H 0.3603 0.2031 0.8795 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3393(5) 0.0784(4) 0.7851(3) 0.1091(12) Uani 1 1 d . . . . .
C14 C 0.7445(2) 0.0728(2) 0.73882(15) 0.0549(5) Uani 1 1 d . . . . .
H14 H 0.6712 0.0279 0.7864 0.066 Uiso 1 1 calc R U . . .
C15 C 0.8197(3) -0.0419(3) 0.65397(19) 0.0768(7) Uani 1 1 d . . . . .
H15A H 0.7311 -0.0489 0.6246 0.115 Uiso 1 1 calc R U . . .
H15B H 0.8824 -0.1458 0.6788 0.115 Uiso 1 1 calc R U . . .
H15C H 0.8931 -0.0029 0.6051 0.115 Uiso 1 1 calc R U . . .
C16 C 0.8793(3) 0.0794(3) 0.79409(17) 0.0682(6) Uani 1 1 d . . . . .
H16A H 0.9593 -0.0280 0.8008 0.082 Uiso 1 1 calc R U . . .
H16B H 0.9395 0.1437 0.7545 0.082 Uiso 1 1 calc R U . . .
C17 C 0.8122(3) 0.1462(3) 0.89358(17) 0.0705(6) Uani 1 1 d . . . . .
C18 C 0.1770(2) 0.5113(2) 0.77418(13) 0.0459(4) Uani 1 1 d . . . . .
C19 C 0.1298(2) 0.5893(3) 0.86168(15) 0.0595(5) Uani 1 1 d . . . . .
H19 H 0.2110 0.6037 0.8909 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0377(3) 0.6468(3) 0.90677(16) 0.0653(6) Uani 1 1 d . . . . .
H20 H -0.0684 0.6989 0.9659 0.078 Uiso 1 1 calc R U . . .
C21 C -0.1564(2) 0.6260(2) 0.86331(16) 0.0590(5) Uani 1 1 d . . . . .
C22 C -0.1132(2) 0.5504(3) 0.77632(17) 0.0642(5) Uani 1 1 d . . . . .
H22 H -0.1953 0.5377 0.7470 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0535(2) 0.4927(3) 0.73206(15) 0.0591(5) Uani 1 1 d . . . . .
H23 H 0.0830 0.4405 0.6730 0.071 Uiso 1 1 calc R U . . .
H13A H 0.287(3) 0.010(3) 0.8268(19) 0.085(7) Uiso 1 1 d . . . . .
H13B H 0.372(6) 0.054(6) 0.713(4) 0.21(2) Uiso 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
Cl1 C21 1.7369(19) . ?
F1 C17 1.326(3) . ?
F2 C17 1.338(3) . ?
F3 C17 1.325(3) . ?
N1 C11 1.143(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.416(3) . ?
C1 C10 1.428(3) . ?
C2 C3 1.359(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(2) . ?
C7 C8 1.384(2) . ?
C7 C18 1.497(2) . ?
C8 C9 1.426(2) . ?
C8 C12 1.487(3) . ?
C9 C10 1.385(2) . ?
C9 C14 1.526(2) . ?
C10 C11 1.442(2) . ?
C12 C13 1.272(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.97(3) . ?
C13 H13B 1.00(5) . ?
C14 C15 1.527(3) . ?
C14 C16 1.537(3) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.482(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C19 1.379(3) . ?
C18 C23 1.381(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.05(17) . . ?
C6 C1 C10 118.37(15) . . ?
C2 C1 C10 122.56(17) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.43(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.60(17) . . ?
C1 C6 C7 119.24(16) . . ?
C5 C6 C7 122.15(17) . . ?
C8 C7 C6 120.97(16) . . ?
C8 C7 C18 120.01(16) . . ?
C6 C7 C18 119.01(15) . . ?
C7 C8 C9 120.47(16) . . ?
C7 C8 C12 118.96(16) . . ?
C9 C8 C12 120.57(16) . . ?
C10 C9 C8 118.33(16) . . ?
C10 C9 C14 122.01(16) . . ?
C8 C9 C14 119.64(16) . . ?
C9 C10 C1 122.42(16) . . ?
C9 C10 C11 120.98(17) . . ?
C1 C10 C11 116.59(16) . . ?
N1 C11 C10 177.7(2) . . ?
C13 C12 C8 126.7(2) . . ?
C13 C12 H12 116.7 . . ?
C8 C12 H12 116.7 . . ?
C12 C13 H13A 127.3(15) . . ?
C12 C13 H13B 117(3) . . ?
H13A C13 H13B 116(3) . . ?
C9 C14 C15 112.56(16) . . ?
C9 C14 C16 112.91(16) . . ?
C15 C14 C16 112.00(17) . . ?
C9 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C16 C14 H14 106.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 114.22(18) . . ?
C17 C16 H16A 108.7 . . ?
C14 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C14 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
F1 C17 F3 105.8(2) . . ?
F1 C17 F2 106.0(2) . . ?
F3 C17 F2 105.54(19) . . ?
F1 C17 C16 114.21(19) . . ?
F3 C17 C16 112.9(2) . . ?
F2 C17 C16 111.7(2) . . ?
C19 C18 C23 118.32(17) . . ?
C19 C18 C7 120.76(16) . . ?
C23 C18 C7 120.91(16) . . ?
C18 C19 C20 120.88(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.28(19) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 120.98(19) . . ?
C22 C21 Cl1 119.38(16) . . ?
C20 C21 Cl1 119.63(16) . . ?
C21 C22 C23 119.53(19) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 121.00(18) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?

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
C6 C1 C2 C3 -0.3(3) . . . . ?
C10 C1 C2 C3 -178.87(18) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C10 C1 C6 C5 179.03(16) . . . . ?
C2 C1 C6 C7 179.43(16) . . . . ?
C10 C1 C6 C7 -2.0(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.06(18) . . . . ?
C1 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 178.63(17) . . . . ?
C1 C6 C7 C18 179.10(15) . . . . ?
C5 C6 C7 C18 -2.0(3) . . . . ?
C6 C7 C8 C9 4.0(3) . . . . ?
C18 C7 C8 C9 -175.43(15) . . . . ?
C6 C7 C8 C12 -176.68(16) . . . . ?
C18 C7 C8 C12 3.9(3) . . . . ?
C7 C8 C9 C10 -5.2(3) . . . . ?
C12 C8 C9 C10 175.47(17) . . . . ?
C7 C8 C9 C14 173.40(16) . . . . ?
C12 C8 C9 C14 -5.9(3) . . . . ?
C8 C9 C10 C1 2.9(3) . . . . ?
C14 C9 C10 C1 -175.69(16) . . . . ?
C8 C9 C10 C11 -178.54(16) . . . . ?
C14 C9 C10 C11 2.9(3) . . . . ?
C6 C1 C10 C9 0.7(3) . . . . ?
C2 C1 C10 C9 179.20(17) . . . . ?
C6 C1 C10 C11 -177.97(15) . . . . ?
C2 C1 C10 C11 0.6(3) . . . . ?
C7 C8 C12 C13 102.1(3) . . . . ?
C9 C8 C12 C13 -78.6(3) . . . . ?
C10 C9 C14 C15 -65.4(2) . . . . ?
C8 C9 C14 C15 116.0(2) . . . . ?
C10 C9 C14 C16 62.6(2) . . . . ?
C8 C9 C14 C16 -115.98(19) . . . . ?
C9 C14 C16 C17 69.8(2) . . . . ?
C15 C14 C16 C17 -161.9(2) . . . . ?
C14 C16 C17 F1 -58.3(3) . . . . ?
C14 C16 C17 F3 62.6(3) . . . . ?
C14 C16 C17 F2 -178.62(19) . . . . ?
C8 C7 C18 C19 92.0(2) . . . . ?
C6 C7 C18 C19 -87.4(2) . . . . ?
C8 C7 C18 C23 -88.5(2) . . . . ?
C6 C7 C18 C23 92.1(2) . . . . ?
C23 C18 C19 C20 0.5(3) . . . . ?
C7 C18 C19 C20 179.99(18) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C19 C20 C21 Cl1 -179.60(17) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
Cl1 C21 C22 C23 179.96(17) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
C7 C18 C23 C22 -179.63(18) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.034

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v20333_0m
_database_code_depnum_ccdc_archive 'CCDC 2017000'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-07-17 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 F3 N'
_chemical_formula_weight         421.49

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'
F F 0.0171 0.0103 '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                   8.7540(3)
_cell_length_b                   13.9202(5)
_cell_length_c                   20.4884(7)
_cell_angle_alpha                70.8050(10)
_cell_angle_beta                 84.4830(10)
_cell_angle_gamma                81.5860(10)
_cell_volume                     2329.40(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      5.250
_cell_measurement_theta_max      48.668

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44568
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.033
_diffrn_measured_fraction_theta_full 1.023
_diffrn_reflns_Laue_measured_fraction_max 1.033
_diffrn_reflns_Laue_measured_fraction_full 1.023
_diffrn_reflns_point_group_measured_fraction_max 1.033
_diffrn_reflns_point_group_measured_fraction_full 1.023
_reflns_number_total             8652
_reflns_number_gt                4488
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.154(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8652
_refine_ls_number_parameters     675
_refine_ls_number_restraints     745
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.1232
_refine_ls_wR_factor_ref         0.3905
_refine_ls_wR_factor_gt          0.3304
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
C1 C 0.4013(4) 0.3807(3) 0.02383(19) 0.0702(9) Uani 1 1 d . U . . .
C2 C 0.3262(4) 0.4311(3) -0.0391(2) 0.0843(11) Uani 1 1 d . U . . .
H2 H 0.2295 0.4689 -0.0386 0.101 Uiso 1 1 calc R U . . .
C3 C 0.3950(5) 0.4242(4) -0.0994(2) 0.1002(13) Uani 1 1 d . U . . .
H3 H 0.3454 0.4578 -0.1404 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5403(5) 0.3672(4) -0.1013(2) 0.1030(13) Uani 1 1 d . U . . .
H4 H 0.5844 0.3613 -0.1432 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6160(4) 0.3211(3) -0.0430(2) 0.0848(11) Uani 1 1 d . U . . .
H5 H 0.7136 0.2852 -0.0454 0.102 Uiso 1 1 calc R U . . .
C6 C 0.5510(4) 0.3257(2) 0.02184(19) 0.0684(9) Uani 1 1 d . U . . .
C7 C 0.6258(4) 0.2740(3) 0.0853(2) 0.0711(9) Uani 1 1 d . U . . .
C8 C 0.5518(4) 0.2759(3) 0.1462(2) 0.0773(10) Uani 1 1 d . U . . .
C9 C 0.6073(6) 0.2267(4) 0.2184(2) 0.1131(16) Uani 1 1 d . U . . .
H9A H 0.6179 0.1526 0.2312 0.136 Uiso 1 1 calc R U . . .
H9B H 0.7059 0.2478 0.2223 0.136 Uiso 1 1 calc R U . . .
C10 C 0.4836(8) 0.2648(8) 0.2623(3) 0.197(4) Uani 1 1 d . U . . .
H10A H 0.5204 0.3163 0.2772 0.237 Uiso 1 1 calc R U . . .
H10B H 0.4604 0.2085 0.3033 0.237 Uiso 1 1 calc R U . . .
C11 C 0.3399(5) 0.3099(4) 0.2242(2) 0.1039(14) Uani 1 1 d D U . . .
C12 C 0.3988(4) 0.3277(3) 0.1490(2) 0.0784(10) Uani 1 1 d . U . . .
C13 C 0.3275(4) 0.3804(3) 0.0887(2) 0.0715(10) Uani 1 1 d . U . . .
C14 C 0.1757(4) 0.4356(3) 0.0893(2) 0.0834(11) Uani 1 1 d . U . . .
C15 C 0.7824(4) 0.2138(3) 0.08514(19) 0.0718(9) Uani 1 1 d . U . . .
C16 C 0.9144(4) 0.2593(3) 0.0576(2) 0.0815(11) Uani 1 1 d . U . . .
H16 H 0.9070 0.3301 0.0374 0.098 Uiso 1 1 calc R U . . .
C17 C 1.0567(4) 0.2016(3) 0.0594(2) 0.0822(11) Uani 1 1 d . U . . .
H17 H 1.1434 0.2346 0.0406 0.099 Uiso 1 1 calc R U . . .
C18 C 1.0745(3) 0.0957(3) 0.08841(19) 0.0694(9) Uani 1 1 d . U . . .
C19 C 0.9419(4) 0.0516(3) 0.1155(2) 0.0811(11) Uani 1 1 d . U . . .
H19 H 0.9488 -0.0193 0.1351 0.097 Uiso 1 1 calc R U . . .
C20 C 0.7993(4) 0.1087(3) 0.1147(2) 0.0862(11) Uani 1 1 d . U . . .
H20 H 0.7130 0.0758 0.1344 0.103 Uiso 1 1 calc R U . . .
C21 C 1.2299(4) 0.0287(3) 0.0882(2) 0.0801(11) Uani 1 1 d . U . . .
C22 C 1.2276(6) -0.0282(5) 0.0374(4) 0.163(3) Uani 1 1 d . U . . .
H22A H 1.3224 -0.0730 0.0386 0.244 Uiso 1 1 calc R U . . .
H22B H 1.2166 0.0199 -0.0083 0.244 Uiso 1 1 calc R U . . .
H22C H 1.1421 -0.0679 0.0495 0.244 Uiso 1 1 calc R U . . .
C23 C 1.3644(4) 0.0907(4) 0.0698(4) 0.134(2) Uani 1 1 d . U . . .
H23A H 1.3631 0.1287 0.1014 0.200 Uiso 1 1 calc R U . . .
H23B H 1.3564 0.1373 0.0235 0.200 Uiso 1 1 calc R U . . .
H23C H 1.4594 0.0455 0.0729 0.200 Uiso 1 1 calc R U . . .
C24 C 1.2523(6) -0.0482(6) 0.1596(4) 0.178(3) Uani 1 1 d . U . . .
H24A H 1.1775 -0.0958 0.1696 0.267 Uiso 1 1 calc R U . . .
H24B H 1.2389 -0.0129 0.1933 0.267 Uiso 1 1 calc R U . . .
H24C H 1.3546 -0.0846 0.1613 0.267 Uiso 1 1 calc R U . . .
C28 C 1.1556(4) 0.2038(3) 0.7521(2) 0.0802(10) Uani 1 1 d . U . . .
C29 C 1.2356(5) 0.1944(3) 0.8117(2) 0.0966(13) Uani 1 1 d . U . . .
H29 H 1.3305 0.1537 0.8196 0.116 Uiso 1 1 calc R U . . .
C30 C 1.1763(7) 0.2435(4) 0.8566(3) 0.1136(15) Uani 1 1 d . U . . .
H30 H 1.2305 0.2359 0.8952 0.136 Uiso 1 1 calc R U . . .
C31 C 1.0376(7) 0.3047(4) 0.8466(3) 0.1167(15) Uani 1 1 d . U . . .
H31 H 0.9998 0.3393 0.8778 0.140 Uiso 1 1 calc R U . . .
C32 C 0.9536(6) 0.3154(4) 0.7907(2) 0.1012(13) Uani 1 1 d . U . . .
H32 H 0.8583 0.3559 0.7849 0.121 Uiso 1 1 calc R U . . .
C33 C 1.0113(4) 0.2652(3) 0.7416(2) 0.0845(11) Uani 1 1 d . U . . .
C34 C 0.9294(5) 0.2762(3) 0.6822(2) 0.0925(12) Uani 1 1 d . U . . .
C35 C 0.9920(6) 0.2268(4) 0.6365(3) 0.1063(14) Uani 1 1 d . U . . .
C36 C 0.9293(9) 0.2300(6) 0.5700(3) 0.164(3) Uani 1 1 d . U . . .
H36A H 0.8283 0.2061 0.5783 0.197 Uiso 1 1 calc R U . . .
H36B H 0.9204 0.2992 0.5376 0.197 Uiso 1 1 calc R U . . .
C37 C 1.0408(14) 0.1623(10) 0.5434(5) 0.272(6) Uani 1 1 d . U . . .
H37A H 1.0657 0.1969 0.4949 0.326 Uiso 1 1 calc R U . . .
H37B H 0.9940 0.1019 0.5464 0.326 Uiso 1 1 calc R U . . .
C38 C 1.1905(8) 0.1286(5) 0.5822(3) 0.158(3) Uani 1 1 d D U . . .
C39 C 1.1373(6) 0.1669(4) 0.6456(2) 0.1051(14) Uani 1 1 d . U . . .
C40 C 1.2163(5) 0.1540(3) 0.7032(2) 0.0907(12) Uani 1 1 d . U . . .
C41 C 1.3637(6) 0.0905(4) 0.7147(3) 0.1091(14) Uani 1 1 d . U . . .
C42 C 0.7757(5) 0.3402(4) 0.6691(2) 0.0983(13) Uani 1 1 d . U . . .
C43 C 0.6410(6) 0.3025(5) 0.6965(4) 0.175(3) Uani 1 1 d . U . . .
H43 H 0.6437 0.2360 0.7271 0.211 Uiso 1 1 calc R U . . .
C44 C 0.5017(6) 0.3604(5) 0.6801(4) 0.177(3) Uani 1 1 d . U . . .
H44 H 0.4127 0.3293 0.6974 0.212 Uiso 1 1 calc R U . . .
C45 C 0.4847(5) 0.4600(3) 0.6402(2) 0.0930(12) Uani 1 1 d . U . . .
C46 C 0.6227(5) 0.4995(3) 0.6159(3) 0.1070(14) Uani 1 1 d . U . . .
H46 H 0.6199 0.5682 0.5893 0.128 Uiso 1 1 calc R U . . .
C47 C 0.7621(5) 0.4422(4) 0.6293(3) 0.1114(15) Uani 1 1 d . U . . .
H47 H 0.8513 0.4726 0.6110 0.134 Uiso 1 1 calc R U . . .
C48 C 0.3271(5) 0.5217(4) 0.6252(2) 0.0995(13) Uani 1 1 d . U . . .
C49 C 0.2333(7) 0.5176(6) 0.6932(3) 0.151(2) Uani 1 1 d . U . . .
H49A H 0.2311 0.4475 0.7216 0.227 Uiso 1 1 calc R U . . .
H49B H 0.1296 0.5496 0.6832 0.227 Uiso 1 1 calc R U . . .
H49C H 0.2805 0.5533 0.7173 0.227 Uiso 1 1 calc R U . . .
C50 C 0.2367(6) 0.4712(5) 0.5862(4) 0.147(2) Uani 1 1 d . U . . .
H50A H 0.2778 0.4857 0.5393 0.220 Uiso 1 1 calc R U . . .
H50B H 0.1294 0.4984 0.5865 0.220 Uiso 1 1 calc R U . . .
H50C H 0.2470 0.3984 0.6087 0.220 Uiso 1 1 calc R U . . .
C51 C 0.3357(6) 0.6330(4) 0.5833(3) 0.135(2) Uani 1 1 d . U . . .
H51A H 0.3809 0.6658 0.6099 0.202 Uiso 1 1 calc R U . . .
H51B H 0.2335 0.6667 0.5718 0.202 Uiso 1 1 calc R U . . .
H51C H 0.3982 0.6370 0.5415 0.202 Uiso 1 1 calc R U . . .
F1 F 0.0942(17) 0.1021(9) 0.3089(6) 0.231(5) Uani 0.5 1 d D U P A 1
F2 F 0.057(2) 0.2408(17) 0.3224(12) 0.260(9) Uani 0.5 1 d D U P A 1
F3 F 0.286(2) 0.164(2) 0.3570(9) 0.338(11) Uani 0.5 1 d D U P A 1
F4 F 1.383(4) 0.019(2) 0.5023(16) 0.335(12) Uani 0.5 1 d D U P B 1
F5 F 1.341(3) -0.1305(9) 0.5761(10) 0.237(6) Uani 0.5 1 d D U P B 1
F6 F 1.1271(16) -0.0566(17) 0.5426(10) 0.235(6) Uani 0.5 1 d D U P B 1
C25 C 0.2397(13) 0.3999(11) 0.2391(7) 0.128(4) Uani 0.6 1 d . U P C 1
H25A H 0.2822 0.4623 0.2139 0.192 Uiso 0.6 1 d R U P C 1
H25B H 0.2371 0.3902 0.2878 0.192 Uiso 0.6 1 d R U P C 1
H25C H 0.1366 0.4040 0.2253 0.192 Uiso 0.6 1 d R U P C 1
C26 C 0.2458(12) 0.2152(8) 0.2402(5) 0.130(3) Uani 0.6 1 d D U P A 1
H26A H 0.1641 0.2343 0.2078 0.156 Uiso 0.6 1 d R U P A 1
H26B H 0.3149 0.1597 0.2307 0.156 Uiso 0.6 1 d R U P A 1
C27 C 0.177(2) 0.1707(17) 0.3113(9) 0.200(7) Uani 0.6 1 d D U P A 1
C52 C 1.293(3) 0.2150(17) 0.5309(12) 0.251(12) Uani 0.5 1 d D U P D 1
H52A H 1.2232 0.2753 0.5101 0.377 Uiso 0.5 1 d R U P D 1
H52B H 1.3457 0.1897 0.4955 0.377 Uiso 0.5 1 d R U P D 1
H52C H 1.3666 0.2316 0.5560 0.377 Uiso 0.5 1 d R U P D 1
C53 C 1.253(3) 0.0133(12) 0.6077(12) 0.178(7) Uani 0.5 1 d D U P B 1
H53A H 1.3507 0.0029 0.6291 0.213 Uiso 0.5 1 d R U P B 1
H53B H 1.1793 -0.0228 0.6423 0.213 Uiso 0.5 1 d R U P B 1
C54 C 1.270(2) -0.0304(14) 0.5485(12) 0.214(8) Uani 0.5 1 d D U P B 1
F1' F 0.1173(18) 0.2934(14) 0.3430(6) 0.242(5) Uani 0.5 1 d D U P C 2
F2' F -0.0272(18) 0.2359(19) 0.3041(8) 0.245(6) Uani 0.5 1 d D U P C 2
F3' F 0.186(2) 0.1508(18) 0.3553(9) 0.250(6) Uani 0.5 1 d D U P C 2
F4' F 1.260(3) 0.0096(12) 0.4906(7) 0.254(9) Uani 0.5 1 d D U P D 2
F5' F 1.418(3) -0.061(3) 0.5682(15) 0.353(11) Uani 0.5 1 d D U P D 2
F6' F 1.202(4) -0.1343(19) 0.5889(19) 0.365(13) Uani 0.5 1 d D U P D 2
C25' C 0.338(3) 0.4124(19) 0.2379(11) 0.145(7) Uani 0.4 1 d . U P C 2
H25D H 0.4385 0.4350 0.2256 0.218 Uiso 0.4 1 d R U P C 2
H25E H 0.3128 0.4033 0.2860 0.218 Uiso 0.4 1 d R U P C 2
H25F H 0.2625 0.4628 0.2105 0.218 Uiso 0.4 1 d R U P C 2
C26' C 0.1733(16) 0.2778(16) 0.2376(8) 0.139(5) Uani 0.4 1 d D U P C 2
H26C H 0.1015 0.3390 0.2192 0.167 Uiso 0.4 1 calc R U P C 2
H26D H 0.1660 0.2328 0.2108 0.167 Uiso 0.4 1 calc R U P C 2
C27' C 0.120(2) 0.2264(19) 0.3091(11) 0.226(11) Uani 0.4 1 d D U P C 2
C53' C 1.184(3) 0.0114(13) 0.6087(14) 0.201(9) Uani 0.5 1 d D U P D 2
H53C H 1.2319 -0.0176 0.6530 0.242 Uiso 0.5 1 d R U P D 2
H53D H 1.0764 -0.0002 0.6163 0.242 Uiso 0.5 1 d R U P D 2
C52' C 1.362(2) 0.154(2) 0.5536(12) 0.256(12) Uani 0.5 1 d D U P D 2
H52D H 1.4097 0.1733 0.5868 0.384 Uiso 0.5 1 d R U P D 2
H52E H 1.3573 0.2087 0.5106 0.384 Uiso 0.5 1 d R U P D 2
H52F H 1.4223 0.0940 0.5465 0.384 Uiso 0.5 1 d R U P D 2
C54' C 1.262(3) -0.0441(14) 0.5595(11) 0.237(10) Uani 0.5 1 d D U P D 2
N1 N 0.0546(4) 0.4797(3) 0.0885(2) 0.1137(13) Uani 1 1 d . U . . .
N2 N 1.4781(6) 0.0418(4) 0.7255(3) 0.1466(18) Uani 1 1 d . U . . .


_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
C1 C13 1.419(5) . ?
C1 C2 1.420(5) . ?
C1 C6 1.422(4) . ?
C2 C3 1.349(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.343(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(5) . ?
C7 C8 1.358(5) . ?
C7 C15 1.498(4) . ?
C8 C12 1.430(5) . ?
C8 C9 1.505(6) . ?
C9 C10 1.491(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.490(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C25 1.520(13) . ?
C11 C12 1.528(6) . ?
C11 C25' 1.54(2) . ?
C11 C26' 1.560(13) . ?
C11 C26 1.583(11) . ?
C12 C13 1.369(5) . ?
C13 C14 1.436(5) . ?
C14 N1 1.143(4) . ?
C15 C20 1.379(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(5) . ?
C18 C21 1.534(4) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.503(7) . ?
C21 C23 1.507(6) . ?
C21 C24 1.514(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 C33 1.410(5) . ?
C28 C40 1.420(6) . ?
C28 C29 1.425(6) . ?
C29 C30 1.341(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.420(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.425(6) . ?
C34 C35 1.366(6) . ?
C34 C42 1.496(6) . ?
C35 C39 1.407(6) . ?
C35 C36 1.502(7) . ?
C36 C37 1.451(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.531(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C53 1.547(16) . ?
C38 C53' 1.548(16) . ?
C38 C39 1.567(7) . ?
C38 C52' 1.604(17) . ?
C38 C52 1.628(15) . ?
C39 C40 1.373(6) . ?
C40 C41 1.445(6) . ?
C41 N2 1.122(5) . ?
C42 C43 1.357(7) . ?
C42 C47 1.380(6) . ?
C43 C44 1.365(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(6) . ?
C45 C48 1.515(6) . ?
C46 C47 1.354(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C51 1.514(7) . ?
C48 C49 1.537(7) . ?
C48 C50 1.553(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
F1 C27 1.297(16) . ?
F2 C27 1.385(16) . ?
F3 C27 1.371(17) . ?
F4 C54 1.393(18) . ?
F5 C54 1.397(17) . ?
F6 C54 1.378(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.488(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.512(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
F1' C27' 1.330(19) . ?
F2' C27' 1.286(18) . ?
F3' C27' 1.271(18) . ?
F4' C54' 1.364(18) . ?
F5' C54' 1.370(18) . ?
F6' C54' 1.358(17) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' C27' 1.466(18) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C53' C54' 1.519(17) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?

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
C13 C1 C2 121.5(3) . . ?
C13 C1 C6 119.4(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 123.0(3) . . ?
C1 C6 C7 119.1(3) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 C15 119.7(3) . . ?
C6 C7 C15 120.5(3) . . ?
C7 C8 C12 121.6(3) . . ?
C7 C8 C9 128.7(3) . . ?
C12 C8 C9 109.7(3) . . ?
C10 C9 C8 103.7(4) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C9 C10 C11 111.6(5) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C25 119.4(7) . . ?
C10 C11 C12 102.1(4) . . ?
C25 C11 C12 115.9(7) . . ?
C10 C11 C25' 92.3(10) . . ?
C12 C11 C25' 106.4(9) . . ?
C10 C11 C26' 131.3(9) . . ?
C12 C11 C26' 112.0(7) . . ?
C25' C11 C26' 109.3(12) . . ?
C10 C11 C26 103.5(7) . . ?
C25 C11 C26 110.9(7) . . ?
C12 C11 C26 103.2(5) . . ?
C13 C12 C8 119.4(3) . . ?
C13 C12 C11 130.4(3) . . ?
C8 C12 C11 110.2(3) . . ?
C12 C13 C1 120.7(3) . . ?
C12 C13 C14 121.0(3) . . ?
C1 C13 C14 118.2(3) . . ?
N1 C14 C13 178.7(4) . . ?
C20 C15 C16 117.3(3) . . ?
C20 C15 C7 119.9(3) . . ?
C16 C15 C7 122.8(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 116.2(3) . . ?
C19 C18 C21 120.4(3) . . ?
C17 C18 C21 123.3(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C23 109.9(4) . . ?
C22 C21 C24 108.9(5) . . ?
C23 C21 C24 107.8(4) . . ?
C22 C21 C18 108.9(3) . . ?
C23 C21 C18 112.2(3) . . ?
C24 C21 C18 109.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C28 C40 119.2(3) . . ?
C33 C28 C29 118.5(4) . . ?
C40 C28 C29 122.3(4) . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 118.2(4) . . ?
C28 C33 C34 119.6(4) . . ?
C32 C33 C34 122.2(4) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 C42 119.3(4) . . ?
C33 C34 C42 121.4(4) . . ?
C34 C35 C39 121.7(4) . . ?
C34 C35 C36 128.4(4) . . ?
C39 C35 C36 109.8(5) . . ?
C37 C36 C35 104.9(5) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 113.5(7) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C53 118.9(13) . . ?
C37 C38 C53' 99.0(13) . . ?
C37 C38 C39 98.9(5) . . ?
C53 C38 C39 110.0(10) . . ?
C53' C38 C39 105.9(11) . . ?
C37 C38 C52' 128.5(12) . . ?
C53' C38 C52' 110.5(15) . . ?
C39 C38 C52' 111.5(11) . . ?
C37 C38 C52 98.2(12) . . ?
C53 C38 C52 122.6(15) . . ?
C39 C38 C52 105.1(10) . . ?
C40 C39 C35 119.6(4) . . ?
C40 C39 C38 128.7(4) . . ?
C35 C39 C38 111.6(4) . . ?
C39 C40 C28 120.5(4) . . ?
C39 C40 C41 120.6(4) . . ?
C28 C40 C41 118.9(4) . . ?
N2 C41 C40 177.8(5) . . ?
C43 C42 C47 115.6(4) . . ?
C43 C42 C34 122.3(4) . . ?
C47 C42 C34 122.0(4) . . ?
C42 C43 C44 121.2(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 124.3(5) . . ?
C45 C44 H44 117.9 . . ?
C43 C44 H44 117.9 . . ?
C44 C45 C46 113.9(4) . . ?
C44 C45 C48 122.1(4) . . ?
C46 C45 C48 123.9(4) . . ?
C47 C46 C45 122.7(4) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C42 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
C51 C48 C45 113.1(4) . . ?
C51 C48 C49 108.3(5) . . ?
C45 C48 C49 110.2(4) . . ?
C51 C48 C50 109.8(4) . . ?
C45 C48 C50 108.7(4) . . ?
C49 C48 C50 106.6(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C11 C25 H25A 109.6 . . ?
C11 C25 H25B 109.2 . . ?
H25A C25 H25B 109.5 . . ?
C11 C25 H25C 109.6 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C11 119.1(11) . . ?
C27 C26 H26A 108.6 . . ?
C11 C26 H26A 108.0 . . ?
C27 C26 H26B 105.6 . . ?
C11 C26 H26B 107.8 . . ?
H26A C26 H26B 107.2 . . ?
F1 C27 F3 130(2) . . ?
F1 C27 F2 97.3(17) . . ?
F3 C27 F2 105.6(15) . . ?
F1 C27 C26 106.9(13) . . ?
F3 C27 C26 107.5(15) . . ?
F2 C27 C26 107.8(17) . . ?
C38 C52 H52A 108.1 . . ?
C38 C52 H52B 109.2 . . ?
H52A C52 H52B 109.5 . . ?
C38 C52 H52C 111.2 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C38 110.5(15) . . ?
C54 C53 H53A 110.7 . . ?
C38 C53 H53A 110.4 . . ?
C54 C53 H53B 108.2 . . ?
C38 C53 H53B 108.7 . . ?
H53A C53 H53B 108.2 . . ?
F6 C54 F4 135(2) . . ?
F6 C54 F5 96.2(17) . . ?
F4 C54 F5 103(2) . . ?
F6 C54 C53 106.7(19) . . ?
F4 C54 C53 106.4(18) . . ?
F5 C54 C53 105.0(15) . . ?
C11 C25' H25D 109.0 . . ?
C11 C25' H25E 109.7 . . ?
H25D C25' H25E 109.5 . . ?
C11 C25' H25F 109.7 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27' C26' C11 118.4(14) . . ?
C27' C26' H26C 107.7 . . ?
C11 C26' H26C 107.7 . . ?
C27' C26' H26D 107.7 . . ?
C11 C26' H26D 107.7 . . ?
H26C C26' H26D 107.1 . . ?
F3' C27' F2' 120(2) . . ?
F3' C27' F1' 96(2) . . ?
F2' C27' F1' 96(2) . . ?
F3' C27' C26' 129.6(19) . . ?
F2' C27' C26' 102.1(15) . . ?
F1' C27' C26' 106.5(18) . . ?
C54' C53' C38 114.2(17) . . ?
C54' C53' H53C 109.1 . . ?
C38 C53' H53C 109.1 . . ?
C54' C53' H53D 108.5 . . ?
C38 C53' H53D 108.0 . . ?
H53C C53' H53D 107.8 . . ?
C38 C52' H52D 109.1 . . ?
C38 C52' H52E 109.4 . . ?
H52D C52' H52E 109.5 . . ?
C38 C52' H52F 109.9 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
F6' C54' F4' 124(3) . . ?
F6' C54' F5' 109(3) . . ?
F4' C54' F5' 100(2) . . ?
F6' C54' C53' 98.2(14) . . ?
F4' C54' C53' 116.6(19) . . ?
F5' C54' C53' 109(2) . . ?

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
C13 C1 C2 C3 -175.5(4) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C13 C1 C6 C5 175.3(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
C13 C1 C6 C7 -1.9(5) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C5 C6 C7 C8 -175.4(3) . . . . ?
C1 C6 C7 C8 1.6(5) . . . . ?
C5 C6 C7 C15 1.9(5) . . . . ?
C1 C6 C7 C15 178.9(3) . . . . ?
C6 C7 C8 C12 0.8(5) . . . . ?
C15 C7 C8 C12 -176.5(3) . . . . ?
C6 C7 C8 C9 179.5(4) . . . . ?
C15 C7 C8 C9 2.2(6) . . . . ?
C7 C8 C9 C10 174.3(6) . . . . ?
C12 C8 C9 C10 -6.9(6) . . . . ?
C8 C9 C10 C11 15.4(8) . . . . ?
C9 C10 C11 C25 -146.4(9) . . . . ?
C9 C10 C11 C12 -17.1(8) . . . . ?
C9 C10 C11 C25' -124.4(11) . . . . ?
C9 C10 C11 C26' 117.1(12) . . . . ?
C9 C10 C11 C26 89.8(8) . . . . ?
C7 C8 C12 C13 -2.9(6) . . . . ?
C9 C8 C12 C13 178.1(4) . . . . ?
C7 C8 C12 C11 175.4(4) . . . . ?
C9 C8 C12 C11 -3.5(5) . . . . ?
C10 C11 C12 C13 -169.6(5) . . . . ?
C25 C11 C12 C13 -38.1(9) . . . . ?
C25' C11 C12 C13 -73.5(10) . . . . ?
C26' C11 C12 C13 45.9(11) . . . . ?
C26 C11 C12 C13 83.3(6) . . . . ?
C10 C11 C12 C8 12.3(6) . . . . ?
C25 C11 C12 C8 143.8(7) . . . . ?
C25' C11 C12 C8 108.4(9) . . . . ?
C26' C11 C12 C8 -132.2(9) . . . . ?
C26 C11 C12 C8 -94.8(5) . . . . ?
C8 C12 C13 C1 2.6(5) . . . . ?
C11 C12 C13 C1 -175.4(4) . . . . ?
C8 C12 C13 C14 -178.3(3) . . . . ?
C11 C12 C13 C14 3.8(6) . . . . ?
C2 C1 C13 C12 177.1(3) . . . . ?
C6 C1 C13 C12 -0.2(5) . . . . ?
C2 C1 C13 C14 -2.1(5) . . . . ?
C6 C1 C13 C14 -179.4(3) . . . . ?
C8 C7 C15 C20 64.5(5) . . . . ?
C6 C7 C15 C20 -112.8(4) . . . . ?
C8 C7 C15 C16 -114.2(4) . . . . ?
C6 C7 C15 C16 68.5(5) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C7 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C16 C17 C18 C21 176.9(3) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C21 C18 C19 C20 -177.8(4) . . . . ?
C18 C19 C20 C15 1.2(6) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
C7 C15 C20 C19 -179.8(3) . . . . ?
C19 C18 C21 C22 69.6(5) . . . . ?
C17 C18 C21 C22 -107.4(5) . . . . ?
C19 C18 C21 C23 -168.5(4) . . . . ?
C17 C18 C21 C23 14.5(6) . . . . ?
C19 C18 C21 C24 -49.2(6) . . . . ?
C17 C18 C21 C24 133.8(5) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C40 C28 C29 C30 179.1(4) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 1.5(8) . . . . ?
C30 C31 C32 C33 -1.5(7) . . . . ?
C40 C28 C33 C32 -179.2(4) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
C40 C28 C33 C34 -0.1(5) . . . . ?
C29 C28 C33 C34 179.6(4) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C31 C32 C33 C34 -178.5(4) . . . . ?
C28 C33 C34 C35 0.2(6) . . . . ?
C32 C33 C34 C35 179.2(4) . . . . ?
C28 C33 C34 C42 179.8(3) . . . . ?
C32 C33 C34 C42 -1.2(6) . . . . ?
C33 C34 C35 C39 -1.4(7) . . . . ?
C42 C34 C35 C39 179.0(4) . . . . ?
C33 C34 C35 C36 -177.9(6) . . . . ?
C42 C34 C35 C36 2.5(8) . . . . ?
C34 C35 C36 C37 -179.0(8) . . . . ?
C39 C35 C36 C37 4.2(9) . . . . ?
C35 C36 C37 C38 -10.5(13) . . . . ?
C36 C37 C38 C53 130.5(14) . . . . ?
C36 C37 C38 C53' 119.5(13) . . . . ?
C36 C37 C38 C39 11.7(12) . . . . ?
C36 C37 C38 C52' -115.1(17) . . . . ?
C36 C37 C38 C52 -95.0(14) . . . . ?
C34 C35 C39 C40 2.6(8) . . . . ?
C36 C35 C39 C40 179.7(5) . . . . ?
C34 C35 C39 C38 -173.8(5) . . . . ?
C36 C35 C39 C38 3.3(7) . . . . ?
C37 C38 C39 C40 175.2(7) . . . . ?
C53 C38 C39 C40 50.0(15) . . . . ?
C53' C38 C39 C40 73.2(14) . . . . ?
C52' C38 C39 C40 -47.1(13) . . . . ?
C52 C38 C39 C40 -83.7(12) . . . . ?
C37 C38 C39 C35 -8.8(8) . . . . ?
C53 C38 C39 C35 -134.0(13) . . . . ?
C53' C38 C39 C35 -110.8(12) . . . . ?
C52' C38 C39 C35 128.9(11) . . . . ?
C52 C38 C39 C35 92.3(12) . . . . ?
C35 C39 C40 C28 -2.5(7) . . . . ?
C38 C39 C40 C28 173.2(5) . . . . ?
C35 C39 C40 C41 178.3(4) . . . . ?
C38 C39 C40 C41 -6.0(8) . . . . ?
C33 C28 C40 C39 1.3(6) . . . . ?
C29 C28 C40 C39 -178.4(4) . . . . ?
C33 C28 C40 C41 -179.5(4) . . . . ?
C29 C28 C40 C41 0.8(6) . . . . ?
C35 C34 C42 C43 93.3(7) . . . . ?
C33 C34 C42 C43 -86.3(7) . . . . ?
C35 C34 C42 C47 -87.8(6) . . . . ?
C33 C34 C42 C47 92.6(6) . . . . ?
C47 C42 C43 C44 5.6(11) . . . . ?
C34 C42 C43 C44 -175.5(7) . . . . ?
C42 C43 C44 C45 -4.9(14) . . . . ?
C43 C44 C45 C46 0.9(11) . . . . ?
C43 C44 C45 C48 -178.2(7) . . . . ?
C44 C45 C46 C47 1.9(8) . . . . ?
C48 C45 C46 C47 -179.0(5) . . . . ?
C45 C46 C47 C42 -0.9(9) . . . . ?
C43 C42 C47 C46 -2.9(9) . . . . ?
C34 C42 C47 C46 178.2(5) . . . . ?
C44 C45 C48 C51 176.5(6) . . . . ?
C46 C45 C48 C51 -2.6(7) . . . . ?
C44 C45 C48 C49 55.1(8) . . . . ?
C46 C45 C48 C49 -123.9(6) . . . . ?
C44 C45 C48 C50 -61.4(7) . . . . ?
C46 C45 C48 C50 119.6(6) . . . . ?
C10 C11 C26 C27 70.3(12) . . . . ?
C25 C11 C26 C27 -58.9(14) . . . . ?
C12 C11 C26 C27 176.4(11) . . . . ?
C25' C11 C26 C27 -42(2) . . . . ?
C26' C11 C26 C27 -74.4(15) . . . . ?
C11 C26 C27 F1 173.6(12) . . . . ?
C11 C26 C27 F3 -44(2) . . . . ?
C11 C26 C27 F2 69.9(18) . . . . ?
C37 C38 C53 C54 54(2) . . . . ?
C53' C38 C53 C54 84(5) . . . . ?
C39 C38 C53 C54 167.0(15) . . . . ?
C52' C38 C53 C54 -80(2) . . . . ?
C52 C38 C53 C54 -69(2) . . . . ?
C38 C53 C54 F6 -85(2) . . . . ?
C38 C53 C54 F4 65(3) . . . . ?
C38 C53 C54 F5 174(2) . . . . ?
C10 C11 C26' C27' 29(2) . . . . ?
C25 C11 C26' C27' -87.1(19) . . . . ?
C12 C11 C26' C27' 160.4(16) . . . . ?
C25' C11 C26' C27' -82(2) . . . . ?
C26 C11 C26' C27' 77.9(19) . . . . ?
C11 C26' C27' F3' -49(4) . . . . ?
C11 C26' C27' F2' 163(2) . . . . ?
C11 C26' C27' F1' 63(2) . . . . ?
C37 C38 C53' C54' 90(2) . . . . ?
C53 C38 C53' C54' -64(4) . . . . ?
C39 C38 C53' C54' -168.2(19) . . . . ?
C52' C38 C53' C54' -47(3) . . . . ?
C52 C38 C53' C54' -26(4) . . . . ?
C38 C53' C54' F6' -165(3) . . . . ?
C38 C53' C54' F4' -31(4) . . . . ?
C38 C53' C54' F5' 82(3) . . . . ?

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
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53B F1 0.97 2.75 3.65(3) 156.2 2_656
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .
C53 H53A N2 0.97 2.60 3.41(3) 141.8 .

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4

