# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_v190615js_a
_database_code_depnum_ccdc_archive 'CCDC 1936172'
loop_
_audit_author_name
_audit_author_address
'Ji-Young Shin'
;Nagoya University
Japan
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H12 F10 N6'
_chemical_formula_sum            'C34 H12 F10 N6'
_chemical_formula_weight         694.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8640(10)
_cell_length_b                   7.5650(4)
_cell_length_c                   20.6477(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.169(5)
_cell_angle_gamma                90
_cell_volume                     2746.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    7269
_cell_measurement_theta_min      3.0070
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0120
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10859
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6206
_reflns_number_gt                3737
_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 (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1248P)²+3.0377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6206
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2476
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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 0.27658(13) 0.1728(3) 0.33377(10) 0.0396(5) Uani 1 1 d . . . . .
F5 F 0.21126(14) 0.7692(3) 0.36153(12) 0.0501(6) Uani 1 1 d . . . . .
F2 F 0.12952(15) 0.0941(4) 0.29337(12) 0.0542(7) Uani 1 1 d . . . . .
F6 F 0.85948(15) 0.5865(3) 0.50999(12) 0.0537(7) Uani 1 1 d . . . . .
F4 F 0.06341(15) 0.6852(4) 0.32530(13) 0.0651(8) Uani 1 1 d . . . . .
F3 F 0.02175(14) 0.3494(4) 0.29101(13) 0.0660(8) Uani 1 1 d . . . . .
F10 F 0.88696(18) 0.9642(4) 0.33331(13) 0.0670(8) Uani 1 1 d . . . . .
F8 F 1.09500(16) 0.8293(4) 0.49611(16) 0.0720(9) Uani 1 1 d . . . . .
F7 F 1.00628(16) 0.6320(4) 0.56019(14) 0.0659(8) Uani 1 1 d . . . . .
N3 N 0.42772(17) 0.6584(4) 0.45414(13) 0.0296(7) Uani 1 1 d . . . . .
N2 N 0.51383(18) 0.6141(4) 0.37717(14) 0.0305(7) Uani 1 1 d . . . . .
N5 N 0.66150(18) 0.7410(4) 0.43136(14) 0.0354(7) Uani 1 1 d . . . . .
H8 H 0.6403 0.6753 0.3993 0.043 Uiso 1 1 calc R U . . .
F9 F 1.03589(19) 1.0049(4) 0.38464(17) 0.0798(10) Uani 1 1 d . . . . .
N1 N 0.35428(19) 0.4255(4) 0.26261(14) 0.0371(8) Uani 1 1 d . . . . .
N4 N 0.5584(2) 0.9667(5) 0.64069(16) 0.0417(8) Uani 1 1 d . . . . .
N6 N 0.7118(2) 0.5733(5) 0.30094(17) 0.0473(9) Uani 1 1 d . . . . .
H12 H 0.6890 0.6643 0.2818 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4968(2) 0.6693(5) 0.43248(17) 0.0299(8) Uani 1 1 d . . . . .
C10 C 0.5081(2) 0.7930(5) 0.53505(16) 0.0293(8) Uani 1 1 d . . . . .
C14 C 0.6260(2) 0.8023(5) 0.48120(16) 0.0300(8) Uani 1 1 d . . . . .
C11 C 0.5493(2) 0.7585(5) 0.48443(16) 0.0291(8) Uani 1 1 d . . . . .
C9 C 0.4330(2) 0.7264(5) 0.51624(16) 0.0311(8) Uani 1 1 d . . . . .
C5 C 0.3309(2) 0.5210(5) 0.36842(17) 0.0316(8) Uani 1 1 d . . . . .
C3 C 0.4624(2) 0.5375(5) 0.32907(17) 0.0318(8) Uani 1 1 d . . . . .
C23 C 0.2491(2) 0.4744(5) 0.34928(17) 0.0354(9) Uani 1 1 d . . . . .
C28 C 0.2250(2) 0.3024(5) 0.33158(17) 0.0362(9) Uani 1 1 d . . . . .
C6 C 0.3539(2) 0.5928(5) 0.43164(17) 0.0311(8) Uani 1 1 d . . . . .
C4 C 0.3798(2) 0.4968(5) 0.32312(16) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.5359(2) 0.8861(5) 0.59455(18) 0.0344(8) Uani 1 1 d . . . . .
C15 C 0.6800(2) 0.9041(5) 0.52210(18) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.6727 0.9633 0.5600 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3622(2) 0.7049(5) 0.53551(17) 0.0339(8) Uani 1 1 d . . . . .
H5 H 0.3497 0.7394 0.5755 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3138(2) 0.6224(5) 0.48380(18) 0.0353(8) Uani 1 1 d . . . . .
H4 H 0.2633 0.5920 0.4837 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1927(3) 0.6013(6) 0.34606(18) 0.0405(9) Uani 1 1 d . . . . .
C19 C 0.7648(2) 0.5780(6) 0.35665(19) 0.0391(9) Uani 1 1 d . . . . .
C27 C 0.1496(2) 0.2588(6) 0.31118(19) 0.0418(10) Uani 1 1 d . . . . .
C17 C 0.7340(2) 0.7982(6) 0.43974(19) 0.0389(9) Uani 1 1 d . . . . .
C16 C 0.7467(2) 0.9009(5) 0.49602(19) 0.0400(9) Uani 1 1 d . . . . .
H7 H 0.7919 0.9578 0.5134 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4815(2) 0.4880(6) 0.26952(18) 0.0389(9) Uani 1 1 d . . . . .
H3 H 0.5290 0.4970 0.2573 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8671(2) 0.7712(6) 0.4189(2) 0.0396(9) Uani 1 1 d . . . . .
C22 C 0.6999(2) 0.4028(6) 0.27951(19) 0.0419(10) Uani 1 1 d . . . . .
H11 H 0.6663 0.3661 0.2423 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0951(2) 0.3886(7) 0.30946(19) 0.0483(11) Uani 1 1 d . . . . .
C25 C 0.1160(2) 0.5587(6) 0.32713(19) 0.0460(11) Uani 1 1 d . . . . .
C1 C 0.4148(2) 0.4218(6) 0.23143(19) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.4124 0.3795 0.1888 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7456(3) 0.2977(6) 0.3219(2) 0.0460(10) Uani 1 1 d . . . . .
H10 H 0.7495 0.1754 0.3195 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7871(3) 0.4100(7) 0.3712(2) 0.0496(11) Uani 1 1 d . . . . .
H9 H 0.8231 0.3739 0.4069 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7832(2) 0.7557(6) 0.3893(2) 0.0454(10) Uani 1 1 d . . . . .
H13 H 0.7724 0.8456 0.3547 0.054 Uiso 1 1 calc R U . . .
C30 C 0.9013(3) 0.6931(6) 0.4766(2) 0.0477(11) Uani 1 1 d . . . . .
C32 C 1.0214(3) 0.8138(6) 0.4703(3) 0.0534(12) Uani 1 1 d . . . . .
C34 C 0.9138(3) 0.8776(6) 0.3876(2) 0.0528(12) Uani 1 1 d . . . . .
C33 C 0.9918(3) 0.9005(7) 0.4136(2) 0.0542(12) Uani 1 1 d . . . . .
C31 C 0.9757(3) 0.7116(7) 0.5033(2) 0.0537(12) 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
F1 C28 1.341(5) . ?
F5 C24 1.338(5) . ?
F2 C27 1.330(5) . ?
F6 C30 1.366(5) . ?
F4 C25 1.337(5) . ?
F3 C26 1.331(5) . ?
F10 C34 1.314(5) . ?
F8 C32 1.334(5) . ?
F7 C31 1.347(5) . ?
N3 C9 1.369(4) . ?
N3 C13 1.387(5) . ?
N3 C6 1.408(5) . ?
N2 C13 1.302(4) . ?
N2 C3 1.358(5) . ?
N5 C17 1.347(5) . ?
N5 C14 1.381(4) . ?
F9 C33 1.330(5) . ?
N1 C1 1.353(5) . ?
N1 C4 1.363(5) . ?
N4 C12 1.143(5) . ?
N6 C19 1.354(5) . ?
N6 C22 1.368(6) . ?
C13 C11 1.460(5) . ?
C10 C11 1.405(5) . ?
C10 C9 1.421(5) . ?
C10 C12 1.427(5) . ?
C14 C15 1.396(5) . ?
C14 C11 1.422(5) . ?
C9 C8 1.400(5) . ?
C5 C4 1.401(5) . ?
C5 C6 1.407(5) . ?
C5 C23 1.487(5) . ?
C3 C2 1.384(5) . ?
C3 C4 1.491(5) . ?
C23 C24 1.384(6) . ?
C23 C28 1.398(6) . ?
C28 C27 1.378(6) . ?
C6 C7 1.413(5) . ?
C15 C16 1.392(5) . ?
C8 C7 1.397(5) . ?
C24 C25 1.395(6) . ?
C19 C20 1.349(6) . ?
C19 C18 1.514(6) . ?
C27 C26 1.379(6) . ?
C17 C16 1.383(6) . ?
C17 C18 1.511(5) . ?
C2 C1 1.398(6) . ?
C29 C30 1.372(6) . ?
C29 C34 1.396(6) . ?
C29 C18 1.521(6) . ?
C22 C21 1.346(6) . ?
C26 C25 1.371(7) . ?
C21 C20 1.428(6) . ?
C30 C31 1.353(6) . ?
C32 C33 1.363(7) . ?
C32 C31 1.389(7) . ?
C34 C33 1.414(7) . ?

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
C9 N3 C13 111.2(3) . . ?
C9 N3 C6 110.3(3) . . ?
C13 N3 C6 138.5(3) . . ?
C13 N2 C3 123.1(3) . . ?
C17 N5 C14 110.7(3) . . ?
C1 N1 C4 106.1(3) . . ?
C19 N6 C22 110.2(4) . . ?
N2 C13 N3 128.5(3) . . ?
N2 C13 C11 125.0(3) . . ?
N3 C13 C11 106.5(3) . . ?
C11 C10 C9 108.9(3) . . ?
C11 C10 C12 125.7(3) . . ?
C9 C10 C12 125.3(3) . . ?
N5 C14 C15 106.1(3) . . ?
N5 C14 C11 122.0(3) . . ?
C15 C14 C11 131.9(3) . . ?
C10 C11 C14 128.8(3) . . ?
C10 C11 C13 106.2(3) . . ?
C14 C11 C13 124.9(3) . . ?
N3 C9 C8 107.8(3) . . ?
N3 C9 C10 107.1(3) . . ?
C8 C9 C10 145.0(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 C23 119.5(3) . . ?
C6 C5 C23 116.8(3) . . ?
N2 C3 C2 121.6(4) . . ?
N2 C3 C4 132.9(3) . . ?
C2 C3 C4 105.4(3) . . ?
C24 C23 C28 116.4(4) . . ?
C24 C23 C5 121.4(4) . . ?
C28 C23 C5 122.2(4) . . ?
F1 C28 C27 117.6(4) . . ?
F1 C28 C23 119.6(3) . . ?
C27 C28 C23 122.8(4) . . ?
C5 C6 N3 123.1(3) . . ?
C5 C6 C7 131.6(4) . . ?
N3 C6 C7 105.3(3) . . ?
N1 C4 C5 121.1(3) . . ?
N1 C4 C3 108.9(3) . . ?
C5 C4 C3 130.0(3) . . ?
N4 C12 C10 177.2(4) . . ?
C16 C15 C14 107.7(3) . . ?
C7 C8 C9 107.6(3) . . ?
C8 C7 C6 108.9(3) . . ?
F5 C24 C23 119.9(4) . . ?
F5 C24 C25 118.5(4) . . ?
C23 C24 C25 121.6(4) . . ?
C20 C19 N6 107.4(4) . . ?
C20 C19 C18 134.8(4) . . ?
N6 C19 C18 117.8(4) . . ?
F2 C27 C28 120.7(4) . . ?
F2 C27 C26 120.3(4) . . ?
C28 C27 C26 119.0(4) . . ?
N5 C17 C16 107.5(3) . . ?
N5 C17 C18 120.4(3) . . ?
C16 C17 C18 132.0(4) . . ?
C17 C16 C15 108.0(4) . . ?
C3 C2 C1 106.1(4) . . ?
C30 C29 C34 116.1(4) . . ?
C30 C29 C18 124.9(4) . . ?
C34 C29 C18 119.0(4) . . ?
C21 C22 N6 107.7(4) . . ?
F3 C26 C25 119.6(4) . . ?
F3 C26 C27 120.2(4) . . ?
C25 C26 C27 120.2(4) . . ?
F4 C25 C26 120.5(4) . . ?
F4 C25 C24 119.5(4) . . ?
C26 C25 C24 120.0(4) . . ?
N1 C1 C2 113.4(3) . . ?
C22 C21 C20 106.9(4) . . ?
C19 C20 C21 107.8(4) . . ?
C17 C18 C19 112.9(4) . . ?
C17 C18 C29 111.0(3) . . ?
C19 C18 C29 111.6(4) . . ?
C31 C30 F6 116.1(4) . . ?
C31 C30 C29 124.3(4) . . ?
F6 C30 C29 119.5(4) . . ?
F8 C32 C33 120.4(4) . . ?
F8 C32 C31 118.5(5) . . ?
C33 C32 C31 121.1(4) . . ?
F10 C34 C29 121.7(5) . . ?
F10 C34 C33 116.7(4) . . ?
C29 C34 C33 121.6(4) . . ?
F9 C33 C32 120.1(5) . . ?
F9 C33 C34 121.6(5) . . ?
C32 C33 C34 118.3(4) . . ?
F7 C31 C30 121.8(5) . . ?
F7 C31 C32 119.6(4) . . ?
C30 C31 C32 118.6(5) . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_v20190909js_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1952976'
loop_
_audit_author_name
_audit_author_address
'Ji-Young Shin'
;Nagoya University
Japan
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_v20190909js_a_sqd   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Total potential solvent area volume (263.9 Ang^3) per unit cell volume (2897.0 Ang^3) which is 9.1% was considered approximately with two methanol molecules.
;
# Added during the CSD deposition process: Wednesday 11 September 2019 02:09 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C34 H10 F10 N6)2'
_chemical_formula_sum            'C68 H20 F20 N12'
_chemical_formula_weight         1384.96

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'

_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                   7.4510(3)
_cell_length_b                   18.4847(8)
_cell_length_c                   22.9606(10)
_cell_angle_alpha                66.844(4)
_cell_angle_beta                 85.123(3)
_cell_angle_gamma                87.644(3)
_cell_volume                     2897.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      2.0310
_cell_measurement_theta_max      31.0920

_exptl_crystal_description       niddle
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
;
 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24366
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             12865
_reflns_number_gt                6661
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12865
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_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
F001 F 1.0981(3) 1.31502(11) 0.24685(10) 0.0386(5) Uani 1 1 d . . . . .
F002 F 0.4706(3) 1.27066(12) 0.27131(10) 0.0394(5) Uani 1 1 d . . . . .
F003 F 1.0317(3) 0.14216(12) 0.55389(10) 0.0393(5) Uani 1 1 d . . . . .
F004 F 0.5564(3) -0.37083(12) 1.04380(10) 0.0407(5) Uani 1 1 d . . . . .
F005 F 0.4052(3) 0.18041(12) 0.53205(10) 0.0462(6) Uani 1 1 d . . . . .
F006 F 0.9432(3) 0.66201(13) 0.24922(10) 0.0452(6) Uani 1 1 d . . . . .
F007 F -0.0651(3) -0.37442(13) 1.01674(11) 0.0497(6) Uani 1 1 d . . . . .
F008 F 1.0347(3) 1.46900(12) 0.21791(10) 0.0454(6) Uani 1 1 d . . . . .
F009 F 1.0967(3) 0.26402(13) 0.44272(10) 0.0498(6) Uani 1 1 d . . . . .
F00A F 0.5578(3) -0.52788(12) 1.10026(11) 0.0483(6) Uani 1 1 d . . . . .
F00B F 0.2482(3) -0.60912(12) 1.11805(11) 0.0532(6) Uani 1 1 d . . . . .
F00C F 0.9130(3) 0.50906(13) 0.32487(12) 0.0535(6) Uani 1 1 d . . . . .
F00D F 0.4102(3) 1.42342(13) 0.24600(12) 0.0514(6) Uani 1 1 d . . . . .
F00E F -0.0612(3) -0.53196(13) 1.07577(12) 0.0560(7) Uani 1 1 d . . . . .
F00F F 0.8189(3) 0.34671(13) 0.37678(10) 0.0505(6) Uani 1 1 d . . . . .
F00G F 0.4743(3) 0.30388(13) 0.42193(11) 0.0564(7) Uani 1 1 d . . . . .
F00H F 0.6892(3) 1.52405(12) 0.21719(12) 0.0534(6) Uani 1 1 d . . . . .
F00I F 1.5596(3) 0.65162(14) 0.28679(14) 0.0707(8) Uani 1 1 d . . . . .
N00J N 0.5326(4) 0.03590(16) 0.71510(13) 0.0287(7) Uani 1 1 d . . . . .
N00K N 0.9714(4) 1.11935(16) 0.21521(14) 0.0295(7) Uani 1 1 d . . . . .
N00L N 0.8258(4) 0.00766(17) 0.55617(14) 0.0329(7) Uani 1 1 d . . . . .
N00M N 0.6327(4) -0.09263(16) 0.71841(13) 0.0271(6) Uani 1 1 d . . . . .
N00N N 0.6822(4) 1.15803(17) 0.37120(14) 0.0320(7) Uani 1 1 d . . . . .
N00O N 0.3401(4) -0.16190(17) 0.90669(14) 0.0318(7) Uani 1 1 d . . . . .
N00P N 0.8722(4) 1.01103(17) 0.31342(14) 0.0316(7) Uani 1 1 d . . . . .
F00Q F 1.2047(4) 0.42547(14) 0.37757(16) 0.0862(10) Uani 1 1 d . . . . .
N00R N 1.1716(4) 0.88070(17) 0.21050(14) 0.0345(7) Uani 1 1 d . . . . .
N00S N 0.1192(4) -0.15763(18) 1.00626(14) 0.0370(8) Uani 1 1 d . . . . .
H1 H 0.1647 -0.1261 0.9698 0.044 Uiso 1 1 calc R U . . .
N1 N 1.3993(4) 0.84741(19) 0.12528(16) 0.0413(8) Uani 1 1 d . . . . .
H2 H 1.3510 0.8873 0.1311 0.050 Uiso 1 1 calc R U . . .
N00U N 1.2851(4) 1.02731(19) 0.06984(16) 0.0423(8) Uani 1 1 d . . . . .
F00V F 1.5293(4) 0.49742(16) 0.35768(18) 0.1035(12) Uani 1 1 d . . . . .
N00W N 0.2173(4) 0.01301(19) 0.90946(16) 0.0418(8) Uani 1 1 d . . . . .
C00X C 0.7130(4) -0.0679(2) 0.65927(16) 0.0278(8) Uani 1 1 d . . . . .
C00Y C 0.7902(5) 1.0558(2) 0.34246(17) 0.0304(8) Uani 1 1 d . . . . .
C00Z C 0.5508(4) -0.04666(19) 0.74329(16) 0.0270(8) Uani 1 1 d . . . . .
C010 C 0.8618(5) -0.0698(2) 0.57136(18) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.9228 -0.0893 0.5435 0.041 Uiso 1 1 calc R U . . .
C011 C 0.8260(5) 1.2046(2) 0.26567(17) 0.0301(8) Uani 1 1 d . . . . .
C012 C 0.7163(5) 0.1573(2) 0.54703(17) 0.0309(8) Uani 1 1 d . . . . .
C013 C 0.7698(5) 1.1430(2) 0.32310(17) 0.0316(8) Uani 1 1 d . . . . .
C014 C 0.4369(4) -0.1496(2) 0.85259(16) 0.0266(8) Uani 1 1 d . . . . .
C015 C 1.0621(5) 1.1274(2) 0.15903(17) 0.0310(8) Uani 1 1 d . . . . .
C016 C 0.3960(4) -0.0013(2) 0.81310(16) 0.0289(8) Uani 1 1 d . . . . .
C017 C 0.4602(4) -0.0700(2) 0.80602(17) 0.0297(8) Uani 1 1 d . . . . .
C018 C 0.6463(5) 1.0866(2) 0.41857(18) 0.0341(9) Uani 1 1 d . . . . .
H4 H 0.5860 1.0803 0.4574 0.041 Uiso 1 1 calc R U . . .
C019 C 0.7979(5) -0.1173(2) 0.63318(16) 0.0309(8) Uani 1 1 d . . . . .
H5 H 0.8101 -0.1717 0.6530 0.037 Uiso 1 1 calc R U . . .
C01A C 0.7363(4) 0.0139(2) 0.60745(17) 0.0310(8) Uani 1 1 d . . . . .
C01B C 0.7877(5) 1.2876(2) 0.25820(17) 0.0315(8) Uani 1 1 d . . . . .
C01C C 0.5844(4) 0.0981(2) 0.65781(16) 0.0286(8) Uani 1 1 d . . . . .
C01D C 0.9172(4) 1.1927(2) 0.21457(17) 0.0294(8) Uani 1 1 d . . . . .
C01E C 1.1098(5) 1.0504(2) 0.16242(17) 0.0300(8) Uani 1 1 d . . . . .
C01F C 0.6133(5) 1.3174(2) 0.25893(17) 0.0326(8) Uani 1 1 d . . . . .
C01G C 0.9803(5) 1.2471(2) 0.15372(17) 0.0338(9) Uani 1 1 d . . . . .
H6 H 0.9641 1.3014 0.1388 0.041 Uiso 1 1 calc R U . . .
C01H C 0.2439(5) -0.3663(2) 1.02953(16) 0.0322(8) Uani 1 1 d . . . . .
C01I C 0.5057(5) -0.2217(2) 0.84809(17) 0.0322(8) Uani 1 1 d . . . . .
H7 H 0.5773 -0.2271 0.8148 0.039 Uiso 1 1 calc R U . . .
C01J C 0.4006(5) -0.4080(2) 1.05046(17) 0.0335(9) Uani 1 1 d . . . . .
C01K C 0.2980(5) 0.0051(2) 0.86750(19) 0.0341(9) Uani 1 1 d . . . . .
C01L C 0.9550(5) 1.0402(2) 0.25599(17) 0.0303(8) Uani 1 1 d . . . . .
C01M C 0.6777(4) 0.0866(2) 0.60715(17) 0.0312(8) Uani 1 1 d . . . . .
C01N C 0.4414(5) 0.0642(2) 0.75567(17) 0.0305(8) Uani 1 1 d . . . . .
C01O C 1.2075(5) 1.0361(2) 0.11184(19) 0.0344(9) Uani 1 1 d . . . . .
C01P C 1.0689(5) 1.2077(2) 0.12003(18) 0.0344(9) Uani 1 1 d . . . . .
H8 H 1.1233 1.2300 0.0790 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.1362(5) -0.2383(2) 1.03019(18) 0.0368(9) Uani 1 1 d . . . . .
C01R C 0.9260(5) 1.3398(2) 0.24560(17) 0.0321(8) Uani 1 1 d . . . . .
C01S C 0.2412(5) -0.2783(2) 0.99818(16) 0.0328(8) Uani 1 1 d . . . . .
C01T C 0.2470(5) -0.5308(2) 1.08846(18) 0.0395(9) Uani 1 1 d . . . . .
C01U C 0.3372(5) -0.2434(2) 0.93984(17) 0.0316(8) Uani 1 1 d . . . . .
C01V C 1.0458(5) 0.9959(2) 0.22254(17) 0.0321(8) Uani 1 1 d . . . . .
C01W C 0.8895(5) 0.1805(2) 0.52224(17) 0.0321(8) Uani 1 1 d . . . . .
C01X C 1.0696(5) 0.9120(2) 0.24517(18) 0.0339(9) Uani 1 1 d . . . . .
C01Y C 0.9259(5) 0.2435(2) 0.46528(18) 0.0365(9) Uani 1 1 d . . . . .
C01Z C 1.2685(5) 0.7480(2) 0.22501(18) 0.0350(9) Uani 1 1 d . . . . .
C020 C 0.5784(5) 0.2008(2) 0.51205(18) 0.0356(9) Uani 1 1 d . . . . .
C021 C 0.4323(5) 0.1469(2) 0.72516(18) 0.0352(9) Uani 1 1 d . . . . .
H9 H 0.3783 0.1814 0.7420 0.042 Uiso 1 1 calc R U . . .
C022 C 1.1691(5) 0.8000(2) 0.24552(18) 0.0345(9) Uani 1 1 d . . . . .
C023 C 0.4425(5) -0.2802(2) 0.90340(17) 0.0336(9) Uani 1 1 d . . . . .
H10 H 0.4636 -0.3339 0.9153 0.040 Uiso 1 1 calc R U . . .
C024 C 0.6103(5) 0.2644(2) 0.45450(18) 0.0373(9) Uani 1 1 d . . . . .
C025 C 0.5185(5) 0.1664(2) 0.66591(17) 0.0334(9) Uani 1 1 d . . . . .
H11 H 0.5317 0.2173 0.6354 0.040 Uiso 1 1 calc R U . . .
C026 C 1.2546(5) 0.6626(2) 0.26468(19) 0.0382(9) Uani 1 1 d . . . . .
C027 C 0.7084(5) 1.0242(2) 0.40324(17) 0.0343(9) Uani 1 1 d . . . . .
H12 H 0.6971 0.9710 0.4290 0.041 Uiso 1 1 calc R U . . .
C028 C 0.8959(5) 1.4193(2) 0.23155(17) 0.0349(9) Uani 1 1 d . . . . .
C029 C 0.7856(5) 0.2856(2) 0.43215(18) 0.0377(9) Uani 1 1 d . . . . .
C02A C 0.9980(5) 0.8531(2) 0.30491(17) 0.0325(8) Uani 1 1 d . . . . .
H13 H 0.9253 0.8612 0.3368 0.039 Uiso 1 1 calc R U . . .
C02B C 1.0608(5) 0.7829(2) 0.30407(18) 0.0349(9) Uani 1 1 d . . . . .
H14 H 1.0376 0.7333 0.3356 0.042 Uiso 1 1 calc R U . . .
C02C C 0.0902(5) -0.4103(2) 1.03816(18) 0.0393(9) Uani 1 1 d . . . . .
C02D C 0.5805(5) 1.3958(2) 0.24577(18) 0.0372(9) Uani 1 1 d . . . . .
C02E C 0.4022(5) -0.4895(2) 1.08035(19) 0.0411(10) Uani 1 1 d . . . . .
C02F C 1.0914(5) 0.6232(2) 0.27637(19) 0.0394(9) Uani 1 1 d . . . . .
C02G C 1.3800(5) 0.7706(2) 0.16754(19) 0.0373(9) Uani 1 1 d . . . . .
C02H C 0.7213(5) 1.4472(2) 0.23203(18) 0.0384(9) Uani 1 1 d . . . . .
C02I C 0.0909(5) -0.4912(2) 1.06817(19) 0.0432(10) Uani 1 1 d . . . . .
C02J C -0.0290(5) -0.2017(2) 1.10112(19) 0.0460(10) Uani 1 1 d . . . . .
H15 H -0.0984 -0.2030 1.1372 0.055 Uiso 1 1 calc R U . . .
C02K C 1.5041(5) 0.8513(3) 0.0737(2) 0.0472(10) Uani 1 1 d . . . . .
H16 H 1.5362 0.8970 0.0388 0.057 Uiso 1 1 calc R U . . .
C02L C 0.0435(5) -0.2655(2) 1.09026(18) 0.0404(9) Uani 1 1 d . . . . .
H17 H 0.0325 -0.3179 1.1182 0.048 Uiso 1 1 calc R U . . .
C02M C 0.0212(5) -0.1354(2) 1.04814(19) 0.0440(10) Uani 1 1 d . . . . .
H18 H -0.0082 -0.0838 1.0425 0.053 Uiso 1 1 calc R U . . .
C02N C 1.0735(5) 0.5449(2) 0.3142(2) 0.0446(10) Uani 1 1 d . . . . .
C02O C 1.4805(5) 0.7246(2) 0.1396(2) 0.0487(11) Uani 1 1 d . . . . .
H19 H 1.4932 0.6701 0.1572 0.058 Uiso 1 1 calc R U . . .
C02P C 1.5569(5) 0.7749(3) 0.0815(2) 0.0502(11) Uani 1 1 d . . . . .
H20 H 1.6299 0.7606 0.0528 0.060 Uiso 1 1 calc R U . . .
C02Q C 1.3994(5) 0.6179(2) 0.2932(2) 0.0523(12) Uani 1 1 d . . . . .
C02R C 1.2212(6) 0.5018(2) 0.3408(2) 0.0572(12) Uani 1 1 d . . . . .
C02S C 1.3849(6) 0.5386(3) 0.3309(3) 0.0625(13) 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
F001 C01R 1.343(4) . ?
F002 C01F 1.337(4) . ?
F003 C01W 1.348(4) . ?
F004 C01J 1.340(4) . ?
F005 C020 1.350(4) . ?
F006 C02F 1.350(4) . ?
F007 C02C 1.341(4) . ?
F008 C028 1.344(4) . ?
F009 C01Y 1.343(4) . ?
F00A C02E 1.351(4) . ?
F00B C01T 1.336(4) . ?
F00C C02N 1.348(4) . ?
F00D C02D 1.348(4) . ?
F00E C02I 1.348(4) . ?
F00F C029 1.340(4) . ?
F00G C024 1.325(4) . ?
F00H C02H 1.340(4) . ?
F00I C02Q 1.339(4) . ?
N00J C01N 1.361(4) . ?
N00J C01C 1.400(4) . ?
N00J C00Z 1.410(4) . ?
N00K C015 1.361(4) . ?
N00K C01D 1.393(4) . ?
N00K C01L 1.396(4) . ?
N00L C01A 1.346(4) . ?
N00L C010 1.355(4) . ?
N00M C00Z 1.304(4) . ?
N00M C00X 1.344(4) . ?
N00N C013 1.352(4) . ?
N00N C018 1.359(4) . ?
N00O C014 1.324(4) . ?
N00O C01U 1.396(4) . ?
N00P C01L 1.319(4) . ?
N00P C00Y 1.351(4) . ?
F00Q C02R 1.333(4) . ?
N00R C01X 1.330(4) . ?
N00R C022 1.389(4) . ?
N00S C02M 1.339(5) . ?
N00S C01Q 1.376(5) . ?
N1 C02K 1.341(5) . ?
N1 C02G 1.374(5) . ?
N00U C01O 1.145(5) . ?
F00V C02S 1.339(5) . ?
N00W C01K 1.147(4) . ?
C00X C019 1.382(5) . ?
C00X C01A 1.518(5) . ?
C00Y C027 1.380(5) . ?
C00Y C013 1.499(5) . ?
C00Z C017 1.444(5) . ?
C010 C019 1.397(5) . ?
C011 C01D 1.394(5) . ?
C011 C013 1.405(5) . ?
C011 C01B 1.493(5) . ?
C012 C01W 1.380(5) . ?
C012 C020 1.382(5) . ?
C012 C01M 1.497(5) . ?
C014 C017 1.446(5) . ?
C014 C01I 1.447(5) . ?
C015 C01P 1.400(5) . ?
C015 C01E 1.425(5) . ?
C016 C017 1.403(5) . ?
C016 C01N 1.422(5) . ?
C016 C01K 1.436(5) . ?
C018 C027 1.384(5) . ?
C01A C01M 1.392(5) . ?
C01B C01R 1.375(5) . ?
C01B C01F 1.391(5) . ?
C01C C01M 1.388(5) . ?
C01C C025 1.410(5) . ?
C01D C01G 1.417(5) . ?
C01E C01V 1.408(5) . ?
C01E C01O 1.426(5) . ?
C01F C02D 1.376(5) . ?
C01G C01P 1.373(5) . ?
C01H C01J 1.385(5) . ?
C01H C02C 1.387(5) . ?
C01H C01S 1.498(5) . ?
C01I C023 1.365(5) . ?
C01J C02E 1.388(5) . ?
C01L C01V 1.442(5) . ?
C01N C021 1.409(5) . ?
C01Q C02L 1.398(5) . ?
C01Q C01S 1.408(5) . ?
C01R C028 1.388(5) . ?
C01S C01U 1.385(5) . ?
C01T C02I 1.364(5) . ?
C01T C02E 1.370(5) . ?
C01U C023 1.439(5) . ?
C01V C01X 1.437(5) . ?
C01W C01Y 1.382(5) . ?
C01X C02A 1.450(5) . ?
C01Y C029 1.371(5) . ?
C01Z C022 1.390(5) . ?
C01Z C02G 1.419(5) . ?
C01Z C026 1.482(5) . ?
C020 C024 1.390(5) . ?
C021 C025 1.370(5) . ?
C022 C02B 1.436(5) . ?
C024 C029 1.376(5) . ?
C026 C02Q 1.377(5) . ?
C026 C02F 1.395(5) . ?
C028 C02H 1.381(5) . ?
C02A C02B 1.368(5) . ?
C02C C02I 1.379(5) . ?
C02D C02H 1.375(5) . ?
C02F C02N 1.369(5) . ?
C02G C02O 1.411(5) . ?
C02J C02L 1.378(5) . ?
C02J C02M 1.382(5) . ?
C02K C02P 1.395(6) . ?
C02N C02R 1.371(6) . ?
C02O C02P 1.382(6) . ?
C02Q C02S 1.383(6) . ?
C02R C02S 1.378(6) . ?

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
C01N N00J C01C 110.0(3) . . ?
C01N N00J C00Z 111.3(3) . . ?
C01C N00J C00Z 138.7(3) . . ?
C015 N00K C01D 110.4(3) . . ?
C015 N00K C01L 111.2(3) . . ?
C01D N00K C01L 138.4(3) . . ?
C01A N00L C010 107.0(3) . . ?
C00Z N00M C00X 124.6(3) . . ?
C013 N00N C018 105.9(3) . . ?
C014 N00O C01U 105.5(3) . . ?
C01L N00P C00Y 123.6(3) . . ?
C01X N00R C022 105.7(3) . . ?
C02M N00S C01Q 109.9(3) . . ?
C02K N1 C02G 110.4(3) . . ?
N00M C00X C019 124.0(3) . . ?
N00M C00X C01A 131.4(3) . . ?
C019 C00X C01A 104.6(3) . . ?
N00P C00Y C027 122.7(3) . . ?
N00P C00Y C013 132.8(3) . . ?
C027 C00Y C013 104.4(3) . . ?
N00M C00Z N00J 127.5(3) . . ?
N00M C00Z C017 126.9(3) . . ?
N00J C00Z C017 105.5(3) . . ?
N00L C010 C019 113.1(3) . . ?
C01D C011 C013 123.4(3) . . ?
C01D C011 C01B 117.5(3) . . ?
C013 C011 C01B 119.1(3) . . ?
C01W C012 C020 116.6(3) . . ?
C01W C012 C01M 122.2(3) . . ?
C020 C012 C01M 121.1(3) . . ?
N00N C013 C011 120.9(3) . . ?
N00N C013 C00Y 109.4(3) . . ?
C011 C013 C00Y 129.7(3) . . ?
N00O C014 C017 119.2(3) . . ?
N00O C014 C01I 112.8(3) . . ?
C017 C014 C01I 128.0(3) . . ?
N00K C015 C01P 108.0(3) . . ?
N00K C015 C01E 107.5(3) . . ?
C01P C015 C01E 144.5(4) . . ?
C017 C016 C01N 108.5(3) . . ?
C017 C016 C01K 127.7(3) . . ?
C01N C016 C01K 123.8(3) . . ?
C016 C017 C00Z 107.4(3) . . ?
C016 C017 C014 126.2(3) . . ?
C00Z C017 C014 126.4(3) . . ?
N00N C018 C027 113.3(3) . . ?
C00X C019 C010 106.8(3) . . ?
N00L C01A C01M 121.4(3) . . ?
N00L C01A C00X 108.6(3) . . ?
C01M C01A C00X 130.0(3) . . ?
C01R C01B C01F 116.8(3) . . ?
C01R C01B C011 120.5(3) . . ?
C01F C01B C011 122.5(3) . . ?
C01M C01C N00J 122.8(3) . . ?
C01M C01C C025 132.4(3) . . ?
N00J C01C C025 104.8(3) . . ?
N00K C01D C011 124.5(3) . . ?
N00K C01D C01G 104.7(3) . . ?
C011 C01D C01G 130.8(3) . . ?
C01V C01E C015 108.0(3) . . ?
C01V C01E C01O 128.8(3) . . ?
C015 C01E C01O 123.1(3) . . ?
F002 C01F C02D 117.4(3) . . ?
F002 C01F C01B 120.9(3) . . ?
C02D C01F C01B 121.7(3) . . ?
C01P C01G C01D 109.7(3) . . ?
C01J C01H C02C 116.6(3) . . ?
C01J C01H C01S 121.7(3) . . ?
C02C C01H C01S 121.7(3) . . ?
C023 C01I C014 105.0(3) . . ?
F004 C01J C01H 121.0(3) . . ?
F004 C01J C02E 117.4(3) . . ?
C01H C01J C02E 121.6(3) . . ?
N00W C01K C016 177.3(4) . . ?
N00P C01L N00K 127.5(3) . . ?
N00P C01L C01V 126.3(3) . . ?
N00K C01L C01V 106.2(3) . . ?
C01C C01M C01A 125.0(3) . . ?
C01C C01M C012 117.9(3) . . ?
C01A C01M C012 117.1(3) . . ?
N00J C01N C021 108.2(3) . . ?
N00J C01N C016 107.3(3) . . ?
C021 C01N C016 144.5(3) . . ?
N00U C01O C01E 177.6(4) . . ?
C01G C01P C015 107.1(3) . . ?
N00S C01Q C02L 105.8(3) . . ?
N00S C01Q C01S 122.7(3) . . ?
C02L C01Q C01S 131.3(4) . . ?
F001 C01R C01B 120.5(3) . . ?
F001 C01R C028 117.1(3) . . ?
C01B C01R C028 122.4(3) . . ?
C01U C01S C01Q 125.6(3) . . ?
C01U C01S C01H 117.7(3) . . ?
C01Q C01S C01H 116.6(3) . . ?
F00B C01T C02I 120.5(4) . . ?
F00B C01T C02E 119.9(3) . . ?
C02I C01T C02E 119.6(3) . . ?
C01S C01U N00O 121.7(3) . . ?
C01S C01U C023 128.8(3) . . ?
N00O C01U C023 109.4(3) . . ?
C01E C01V C01X 125.4(3) . . ?
C01E C01V C01L 107.1(3) . . ?
C01X C01V C01L 127.5(3) . . ?
F003 C01W C012 120.4(3) . . ?
F003 C01W C01Y 117.1(3) . . ?
C012 C01W C01Y 122.5(3) . . ?
N00R C01X C01V 120.0(3) . . ?
N00R C01X C02A 112.4(3) . . ?
C01V C01X C02A 127.6(3) . . ?
F009 C01Y C029 120.2(3) . . ?
F009 C01Y C01W 120.6(3) . . ?
C029 C01Y C01W 119.3(3) . . ?
C022 C01Z C02G 124.6(3) . . ?
C022 C01Z C026 118.3(3) . . ?
C02G C01Z C026 117.1(3) . . ?
F005 C020 C012 120.2(3) . . ?
F005 C020 C024 117.3(3) . . ?
C012 C020 C024 122.5(3) . . ?
C025 C021 C01N 106.6(3) . . ?
N00R C022 C01Z 121.9(3) . . ?
N00R C022 C02B 109.7(3) . . ?
C01Z C022 C02B 128.3(3) . . ?
C01I C023 C01U 107.3(3) . . ?
F00G C024 C029 120.7(3) . . ?
F00G C024 C020 120.6(3) . . ?
C029 C024 C020 118.7(3) . . ?
C021 C025 C01C 110.3(3) . . ?
C02Q C026 C02F 116.0(4) . . ?
C02Q C026 C01Z 122.5(3) . . ?
C02F C026 C01Z 121.4(3) . . ?
C00Y C027 C018 107.1(3) . . ?
F008 C028 C02H 120.0(3) . . ?
F008 C028 C01R 120.7(3) . . ?
C02H C028 C01R 119.3(3) . . ?
F00F C029 C01Y 119.9(3) . . ?
F00F C029 C024 119.5(3) . . ?
C01Y C029 C024 120.6(3) . . ?
C02B C02A C01X 104.9(3) . . ?
C02A C02B C022 107.3(3) . . ?
F007 C02C C02I 117.9(3) . . ?
F007 C02C C01H 120.1(3) . . ?
C02I C02C C01H 122.0(4) . . ?
F00D C02D C02H 119.1(3) . . ?
F00D C02D C01F 120.5(3) . . ?
C02H C02D C01F 120.3(3) . . ?
F00A C02E C01T 120.3(3) . . ?
F00A C02E C01J 119.7(3) . . ?
C01T C02E C01J 120.0(3) . . ?
F006 C02F C02N 117.2(3) . . ?
F006 C02F C026 120.1(3) . . ?
C02N C02F C026 122.7(4) . . ?
N1 C02G C02O 106.2(3) . . ?
N1 C02G C01Z 123.0(3) . . ?
C02O C02G C01Z 130.7(4) . . ?
F00H C02H C02D 120.3(3) . . ?
F00H C02H C028 120.3(4) . . ?
C02D C02H C028 119.4(3) . . ?
F00E C02I C01T 119.5(4) . . ?
F00E C02I C02C 120.3(4) . . ?
C01T C02I C02C 120.2(4) . . ?
C02L C02J C02M 106.8(4) . . ?
N1 C02K C02P 108.2(4) . . ?
C02J C02L C01Q 108.6(4) . . ?
N00S C02M C02J 108.9(4) . . ?
F00C C02N C02F 120.9(4) . . ?
F00C C02N C02R 119.3(4) . . ?
C02F C02N C02R 119.7(4) . . ?
C02P C02O C02G 107.8(4) . . ?
C02O C02P C02K 107.4(4) . . ?
F00I C02Q C026 120.1(4) . . ?
F00I C02Q C02S 117.6(4) . . ?
C026 C02Q C02S 122.2(4) . . ?
F00Q C02R C02N 120.0(4) . . ?
F00Q C02R C02S 120.6(4) . . ?
C02N C02R C02S 119.4(4) . . ?
F00V C02S C02R 120.0(4) . . ?
F00V C02S C02Q 120.2(4) . . ?
C02R C02S C02Q 119.9(4) . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive,Light-sensitive
