# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cfk_0m
_database_code_depnum_ccdc_archive 'CCDC 2144260'
loop_
_audit_author_name
_audit_author_address
'Zhengkai Chen'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 Cl F3 N3 O2'
_chemical_formula_sum            'C21 H15 Cl F3 N3 O2'
_chemical_formula_weight         433.81
_chemical_melting_point          ?
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.287(5)
_cell_length_b                   15.859(5)
_cell_length_c                   17.629(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.523(5)
_cell_angle_gamma                90
_cell_volume                     3888(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4497
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5022
_reflns_number_total             8818
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.026
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.07) H3(0.074) H6(0.056) H7A(0.065) H7B(0.065) H8(0.07)
 H11A(0.071) H11B(0.071) H14(0.088) H15(0.103) H16(0.093) H19(0.089) H20(0.101)
 H21(0.092) H23(0.073) H24(0.075) H27(0.06) H30A(0.072) H30B(0.072) H31(0.055)
 H32A(0.07) H32B(0.07) H35(0.086) H36(0.103) H37(0.097) H40(0.107) H41(0.122)
 H42(0.107)
 Fixed X: H2(1.053539) H3(0.893286) H6(1.093717) H7A(0.764928) H7B(0.771072)
 H8(0.785596) H11A(0.72311) H11B(0.733585) H14(0.431275) H15(0.269529)
 H16(0.19283) H19(0.451151) H20(0.291407) H21(0.201971) H23(0.34176)
 H24(0.50345) H27(0.297895) H30A(0.632968) H30B(0.590323) H31(0.619133)
 H32A(0.663172) H32B(0.653735) H35(0.959014) H36(1.126577) H37(1.20662)
 H40(1.200574) H41(1.108286) H42(0.941618)
 Fixed Y: H2(0.490649) H3(0.508083) H6(0.360324) H7A(0.336155) H7B(0.411598)
 H8(0.507173) H11A(0.474721) H11B(0.378095) H14(0.429846) H15(0.392655)
 H16(0.341757) H19(0.328219) H20(0.288647) H21(0.29711) H23(0.212482)
 H24(0.230903) H27(0.121247) H30A(0.139384) H30B(0.230513) H31(0.256428)
 H32A(0.146046) H32B(0.081911) H35(0.180597) H36(0.178446) H37(0.129809)
 H40(0.064339) H41(0.017962) H42(0.017761)
 Fixed Z: H2(0.730626) H3(0.644019) H6(0.552628) H7A(0.413665) H7B(0.357775)
 H8(0.453887) H11A(0.548989) H11B(0.536648) H14(0.309746) H15(0.247851)
 H16(0.323703) H19(0.661708) H20(0.606341) H21(0.465732) H23(0.16817)
 H24(0.252584) H27(0.362625) H30A(0.540125) H30B(0.537032) H31(0.42727)
 H32A(0.356179) H32B(0.420025) H35(0.600746) H36(0.657173) H37(0.583128)
 H40(0.450272) H41(0.318059) H42(0.269213)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.18523(6) 0.15102(6) 0.19421(4) 0.0777(3) Uani 1 1 d . . . . .
Cl2 Cl 1.20923(5) 0.41671(5) 0.71408(4) 0.0685(2) Uani 1 1 d . . . . .
F1 F 0.83348(15) 0.36831(12) 0.25513(10) 0.0892(6) Uani 1 1 d . . . . .
F2 F 0.91942(17) 0.25851(15) 0.27021(12) 0.1200(8) Uani 1 1 d . . . . .
F3 F 0.80115(16) 0.25630(12) 0.30370(12) 0.0972(7) Uani 1 1 d . . . . .
F4 F 0.4677(2) 0.0647(2) 0.65708(13) 0.1662(14) Uani 1 1 d . . . . .
F5 F 0.5905(2) 0.04810(14) 0.63402(12) 0.1191(9) Uani 1 1 d . . . . .
F6 F 0.55105(16) 0.16839(12) 0.65366(10) 0.0926(6) Uani 1 1 d . . . . .
O1 O 0.60013(15) 0.43776(15) 0.36746(12) 0.0767(6) Uani 1 1 d . . . . .
O2 O 1.02695(16) 0.31709(14) 0.41399(12) 0.0739(6) Uani 1 1 d . . . . .
O3 O 0.79165(14) 0.20081(14) 0.53494(12) 0.0779(6) Uani 1 1 d . . . . .
O4 O 0.37351(17) 0.06871(17) 0.49994(13) 0.0945(8) Uani 1 1 d . . . . .
N1 N 0.90297(15) 0.36950(12) 0.43858(12) 0.0483(5) Uani 1 1 d . . . . .
N2 N 0.55092(16) 0.41584(13) 0.46991(14) 0.0520(5) Uani 1 1 d . . . . .
N3 N 0.45886(16) 0.36099(14) 0.55846(14) 0.0577(6) Uani 1 1 d . . . . .
N4 N 0.48728(14) 0.14291(12) 0.47744(11) 0.0451(5) Uani 1 1 d . . . . .
N5 N 0.83885(16) 0.12322(16) 0.45184(15) 0.0581(6) Uani 1 1 d . . . . .
N6 N 0.93332(18) 0.06716(16) 0.36636(15) 0.0649(6) Uani 1 1 d . . . . .
C1 C 1.08774(19) 0.42552(15) 0.64918(15) 0.0487(6) Uani 1 1 d . . . . .
C2 C 1.0288(2) 0.46843(17) 0.67697(16) 0.0580(7) Uani 1 1 d . . . . .
H2 H 1.053539 0.490649 0.730626 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9332(2) 0.47852(18) 0.62542(17) 0.0614(7) Uani 1 1 d . . . . .
H3 H 0.893286 0.508083 0.644019 0.074 Uiso 1 1 calc R U . . .
C4 C 0.89623(19) 0.44496(16) 0.54630(16) 0.0511(6) Uani 1 1 d . . . . .
C5 C 0.95679(18) 0.39978(14) 0.52063(14) 0.0438(6) Uani 1 1 d . . . . .
C6 C 1.05346(18) 0.38983(15) 0.57085(14) 0.0469(6) Uani 1 1 d . . . . .
H6 H 1.093717 0.360324 0.552628 0.056 Uiso 1 1 calc R U . . .
C7 C 0.79942(18) 0.38738(17) 0.41329(16) 0.0541(6) Uani 1 1 d . . . . .
H7A H 0.764928 0.336155 0.413665 0.065 Uiso 1 1 calc R U . . .
H7B H 0.771072 0.411598 0.357775 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7958(2) 0.45040(18) 0.47798(17) 0.0583(7) Uani 1 1 d . . . . .
H8 H 0.785596 0.507173 0.453887 0.070 Uiso 1 1 calc R U . . .
C9 C 0.9424(2) 0.33054(17) 0.39229(16) 0.0537(6) Uani 1 1 d . . . . .
C10 C 0.8730(2) 0.3034(2) 0.30455(18) 0.0680(8) Uani 1 1 d . . . . .
C11 C 0.71979(19) 0.43216(19) 0.50836(17) 0.0593(7) Uani 1 1 d . . . . .
H11A H 0.723110 0.474721 0.548989 0.071 Uiso 1 1 calc R U . . .
H11B H 0.733585 0.378095 0.536648 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6181(2) 0.43012(16) 0.44049(17) 0.0517(6) Uani 1 1 d . . . . .
C13 C 0.45266(18) 0.39859(16) 0.42597(16) 0.0495(6) Uani 1 1 d . . . . .
C14 C 0.4016(2) 0.4085(2) 0.34224(18) 0.0733(9) Uani 1 1 d . . . . .
H14 H 0.431275 0.429846 0.309746 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3036(2) 0.3862(2) 0.3051(2) 0.0859(10) Uani 1 1 d . . . . .
H15 H 0.269529 0.392655 0.247851 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2576(2) 0.3559(2) 0.3500(2) 0.0773(9) Uani 1 1 d . . . . .
H16 H 0.192830 0.341757 0.323703 0.093 Uiso 1 1 calc R U . . .
C17 C 0.30737(19) 0.34569(16) 0.43597(19) 0.0588(7) Uani 1 1 d . . . . .
C18 C 0.40569(18) 0.36783(15) 0.47488(16) 0.0487(6) Uani 1 1 d . . . . .
C19 C 0.4155(2) 0.3325(2) 0.6044(2) 0.0741(9) Uani 1 1 d . . . . .
H19 H 0.451151 0.328219 0.661708 0.089 Uiso 1 1 calc R U . . .
C20 C 0.3189(3) 0.3084(2) 0.5715(3) 0.0843(10) Uani 1 1 d . . . . .
H20 H 0.291407 0.288647 0.606341 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2660(2) 0.3141(2) 0.4885(2) 0.0767(9) Uani 1 1 d . . . . .
H21 H 0.201971 0.297110 0.465732 0.092 Uiso 1 1 calc R U . . .
C22 C 0.3069(2) 0.16461(17) 0.25740(15) 0.0540(7) Uani 1 1 d . . . . .
C23 C 0.3662(2) 0.19787(17) 0.22428(16) 0.0612(7) Uani 1 1 d . . . . .
H23 H 0.341760 0.212482 0.168170 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4624(2) 0.20948(18) 0.27475(16) 0.0624(7) Uani 1 1 d . . . . .
H24 H 0.503450 0.230903 0.252584 0.075 Uiso 1 1 calc R U . . .
C25 C 0.49775(17) 0.18904(15) 0.35884(14) 0.0448(6) Uani 1 1 d . . . . .
C26 C 0.43590(17) 0.15644(14) 0.39012(13) 0.0417(5) Uani 1 1 d . . . . .
C27 C 0.33904(18) 0.14324(16) 0.34086(14) 0.0502(6) Uani 1 1 d . . . . .
H27 H 0.297895 0.121247 0.362625 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4517(2) 0.10217(18) 0.52497(16) 0.0562(7) Uani 1 1 d . . . . .
C29 C 0.5149(2) 0.0967(2) 0.61792(17) 0.0677(8) Uani 1 1 d . . . . .
C30 C 0.58485(19) 0.1792(2) 0.50541(16) 0.0601(7) Uani 1 1 d . . . . .
H30A H 0.632968 0.139384 0.540125 0.072 Uiso 1 1 calc R U . . .
H30B H 0.590323 0.230513 0.537032 0.072 Uiso 1 1 calc R U . . .
C31 C 0.59788(17) 0.19791(15) 0.42580(14) 0.0461(6) Uani 1 1 d . . . . .
H31 H 0.619133 0.256428 0.427270 0.055 Uiso 1 1 calc R U . . .
C32 C 0.66927(18) 0.13984(18) 0.41290(17) 0.0584(7) Uani 1 1 d . . . . .
H32A H 0.663172 0.146046 0.356179 0.070 Uiso 1 1 calc R U . . .
H32B H 0.653735 0.081911 0.420025 0.070 Uiso 1 1 calc R U . . .
C33 C 0.77256(19) 0.15766(17) 0.47285(16) 0.0535(6) Uani 1 1 d . . . . .
C34 C 0.93914(18) 0.12827(16) 0.49137(16) 0.0532(6) Uani 1 1 d . . . . .
C35 C 0.9906(2) 0.1592(2) 0.56978(18) 0.0720(8) Uani 1 1 d . . . . .
H35 H 0.959014 0.180597 0.600746 0.086 Uiso 1 1 calc R U . . .
C36 C 1.0919(2) 0.1583(2) 0.6034(2) 0.0857(10) Uani 1 1 d . . . . .
H36 H 1.126577 0.178446 0.657173 0.103 Uiso 1 1 calc R U . . .
C37 C 1.1398(2) 0.1290(2) 0.5596(2) 0.0811(9) Uani 1 1 d . . . . .
H37 H 1.206620 0.129809 0.583128 0.097 Uiso 1 1 calc R U . . .
C38 C 1.0893(2) 0.09747(18) 0.4788(2) 0.0652(8) Uani 1 1 d . . . . .
C39 C 0.98802(19) 0.09709(17) 0.44406(17) 0.0547(7) Uani 1 1 d . . . . .
C40 C 1.1339(3) 0.0659(2) 0.4296(3) 0.0888(11) Uani 1 1 d . . . . .
H40 H 1.200574 0.064339 0.450272 0.107 Uiso 1 1 calc R U . . .
C41 C 1.0795(3) 0.0377(3) 0.3518(3) 0.1020(12) Uani 1 1 d . . . . .
H41 H 1.108286 0.017962 0.318059 0.122 Uiso 1 1 calc R U . . .
C42 C 0.9782(3) 0.0385(2) 0.3224(2) 0.0891(11) Uani 1 1 d . . . . .
H42 H 0.941618 0.017761 0.269213 0.107 Uiso 1 1 calc R U . . .
H2D H 0.576(2) 0.4105(15) 0.5261(18) 0.062(8) Uiso 1 1 d . . . . .
H6D H 0.8196(19) 0.1007(15) 0.4073(16) 0.047(7) 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 C22 1.740(3) . ?
Cl2 C1 1.736(3) . ?
F1 C10 1.322(3) . ?
F2 C10 1.316(3) . ?
F3 C10 1.323(4) . ?
F4 C29 1.291(3) . ?
F5 C29 1.319(4) . ?
F6 C29 1.306(3) . ?
O1 C12 1.206(3) . ?
O2 C9 1.206(3) . ?
O3 C33 1.219(3) . ?
O4 C28 1.211(3) . ?
N1 C5 1.419(3) . ?
N1 C7 1.483(3) . ?
N1 C9 1.348(3) . ?
N2 C12 1.348(3) . ?
N2 C13 1.402(3) . ?
N2 H2D 0.91(3) . ?
N3 C18 1.360(3) . ?
N3 C19 1.322(4) . ?
N4 C26 1.424(3) . ?
N4 C28 1.339(3) . ?
N4 C30 1.479(3) . ?
N5 C33 1.332(3) . ?
N5 C34 1.398(3) . ?
N5 H6D 0.80(3) . ?
N6 C39 1.360(3) . ?
N6 C42 1.311(4) . ?
C1 C2 1.372(4) . ?
C1 C6 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 C5 1.387(3) . ?
C4 C8 1.510(4) . ?
C5 C6 1.381(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.534(4) . ?
C8 H8 0.9800 . ?
C8 C11 1.496(4) . ?
C9 C10 1.530(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(4) . ?
C13 C14 1.362(4) . ?
C13 C18 1.418(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.345(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(4) . ?
C17 C18 1.413(4) . ?
C17 C21 1.412(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.350(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(4) . ?
C22 C27 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C25 C26 1.378(3) . ?
C25 C31 1.502(3) . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.520(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.526(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.516(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(4) . ?
C34 C35 1.366(4) . ?
C34 C39 1.420(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.410(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.348(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.400(5) . ?
C38 C39 1.409(4) . ?
C38 C40 1.400(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.350(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.414(5) . ?
C42 H42 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
C5 N1 C7 109.68(19) . . ?
C9 N1 C5 123.8(2) . . ?
C9 N1 C7 126.5(2) . . ?
C12 N2 C13 129.3(2) . . ?
C12 N2 H2D 113.4(19) . . ?
C13 N2 H2D 116.8(18) . . ?
C19 N3 C18 117.7(2) . . ?
C26 N4 C30 109.21(19) . . ?
C28 N4 C26 124.3(2) . . ?
C28 N4 C30 126.5(2) . . ?
C33 N5 C34 129.9(2) . . ?
C33 N5 H6D 116.3(19) . . ?
C34 N5 H6D 113.3(19) . . ?
C42 N6 C39 117.5(3) . . ?
C2 C1 Cl2 119.1(2) . . ?
C2 C1 C6 121.9(2) . . ?
C6 C1 Cl2 119.0(2) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 C8 129.8(2) . . ?
C5 C4 C8 111.4(2) . . ?
C4 C5 N1 108.9(2) . . ?
C6 C5 N1 128.9(2) . . ?
C6 C5 C4 122.1(2) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N1 C7 H7A 110.7 . . ?
N1 C7 H7B 110.7 . . ?
N1 C7 C8 105.3(2) . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C4 C8 C7 102.6(2) . . ?
C4 C8 H8 109.0 . . ?
C7 C8 H8 109.0 . . ?
C11 C8 C4 112.8(2) . . ?
C11 C8 C7 114.4(2) . . ?
C11 C8 H8 109.0 . . ?
O2 C9 N1 125.4(3) . . ?
O2 C9 C10 118.2(2) . . ?
N1 C9 C10 116.4(3) . . ?
F1 C10 F3 106.4(3) . . ?
F1 C10 C9 112.5(2) . . ?
F2 C10 F1 107.7(3) . . ?
F2 C10 F3 107.1(3) . . ?
F2 C10 C9 109.7(3) . . ?
F3 C10 C9 113.2(2) . . ?
C8 C11 H11A 108.6 . . ?
C8 C11 H11B 108.6 . . ?
C8 C11 C12 114.5(2) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
O1 C12 N2 123.7(3) . . ?
O1 C12 C11 123.0(3) . . ?
N2 C12 C11 113.3(2) . . ?
N2 C13 C18 115.3(2) . . ?
C14 C13 N2 125.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.3(3) . . ?
C16 C17 C21 124.3(3) . . ?
C21 C17 C18 116.5(3) . . ?
N3 C18 C13 117.4(2) . . ?
N3 C18 C17 122.9(3) . . ?
C17 C18 C13 119.7(2) . . ?
N3 C19 H19 118.2 . . ?
N3 C19 C20 123.5(3) . . ?
C20 C19 H19 118.2 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C17 C21 H21 119.8 . . ?
C20 C21 C17 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C23 C22 Cl1 119.7(2) . . ?
C23 C22 C27 122.7(3) . . ?
C27 C22 Cl1 117.6(2) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C31 129.4(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 C31 111.4(2) . . ?
C25 C26 N4 109.1(2) . . ?
C25 C26 C27 122.5(2) . . ?
C27 C26 N4 128.4(2) . . ?
C22 C27 C26 116.3(2) . . ?
C22 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
O4 C28 N4 125.4(2) . . ?
O4 C28 C29 117.2(2) . . ?
N4 C28 C29 117.4(2) . . ?
F4 C29 F5 106.8(3) . . ?
F4 C29 F6 107.6(3) . . ?
F4 C29 C28 110.7(3) . . ?
F5 C29 C28 111.9(3) . . ?
F6 C29 F5 104.3(3) . . ?
F6 C29 C28 115.0(2) . . ?
N4 C30 H30A 110.6 . . ?
N4 C30 H30B 110.6 . . ?
N4 C30 C31 105.51(19) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C25 C31 C30 103.0(2) . . ?
C25 C31 H31 109.1 . . ?
C25 C31 C32 112.8(2) . . ?
C30 C31 H31 109.1 . . ?
C32 C31 C30 113.4(2) . . ?
C32 C31 H31 109.1 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.8(2) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
O3 C33 N5 123.6(3) . . ?
O3 C33 C32 121.5(2) . . ?
N5 C33 C32 114.9(2) . . ?
N5 C34 C39 115.0(2) . . ?
C35 C34 N5 125.2(3) . . ?
C35 C34 C39 119.8(3) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.1(3) . . ?
C40 C38 C37 123.7(3) . . ?
C40 C38 C39 117.3(3) . . ?
N6 C39 C34 117.4(2) . . ?
N6 C39 C38 123.0(3) . . ?
C38 C39 C34 119.6(3) . . ?
C38 C40 H40 120.2 . . ?
C41 C40 C38 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(3) . . ?
C42 C41 H41 120.4 . . ?
N6 C42 C41 123.2(3) . . ?
N6 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?

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
Cl1 C22 C23 C24 179.2(2) . . . . ?
Cl1 C22 C27 C26 -178.64(18) . . . . ?
Cl2 C1 C2 C3 177.8(2) . . . . ?
Cl2 C1 C6 C5 -178.71(18) . . . . ?
O2 C9 C10 F1 -111.8(3) . . . . ?
O2 C9 C10 F2 8.0(4) . . . . ?
O2 C9 C10 F3 127.5(3) . . . . ?
O4 C28 C29 F4 -8.0(5) . . . . ?
O4 C28 C29 F5 111.0(3) . . . . ?
O4 C28 C29 F6 -130.2(3) . . . . ?
N1 C5 C6 C1 -179.5(2) . . . . ?
N1 C7 C8 C4 -14.1(3) . . . . ?
N1 C7 C8 C11 -136.5(2) . . . . ?
N1 C9 C10 F1 66.9(3) . . . . ?
N1 C9 C10 F2 -173.2(3) . . . . ?
N1 C9 C10 F3 -53.7(4) . . . . ?
N2 C13 C14 C15 177.9(3) . . . . ?
N2 C13 C18 N3 2.2(3) . . . . ?
N2 C13 C18 C17 -177.7(2) . . . . ?
N3 C19 C20 C21 0.0(5) . . . . ?
N4 C26 C27 C22 177.8(2) . . . . ?
N4 C28 C29 F4 172.5(3) . . . . ?
N4 C28 C29 F5 -68.5(4) . . . . ?
N4 C28 C29 F6 50.3(4) . . . . ?
N4 C30 C31 C25 12.6(3) . . . . ?
N4 C30 C31 C32 -109.6(2) . . . . ?
N5 C34 C35 C36 178.0(3) . . . . ?
N5 C34 C39 N6 0.8(4) . . . . ?
N5 C34 C39 C38 -178.6(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C8 -177.4(3) . . . . ?
C3 C4 C5 N1 178.4(2) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C8 C7 -170.6(3) . . . . ?
C3 C4 C8 C11 -47.0(4) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C8 C11 C12 -175.4(2) . . . . ?
C5 N1 C7 C8 13.5(3) . . . . ?
C5 N1 C9 O2 -0.5(4) . . . . ?
C5 N1 C9 C10 -179.1(2) . . . . ?
C5 C4 C8 C7 10.7(3) . . . . ?
C5 C4 C8 C11 134.2(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C7 N1 C5 C4 -7.0(3) . . . . ?
C7 N1 C5 C6 173.6(2) . . . . ?
C7 N1 C9 O2 179.5(3) . . . . ?
C7 N1 C9 C10 0.9(4) . . . . ?
C7 C8 C11 C12 -58.7(3) . . . . ?
C8 C4 C5 N1 -2.7(3) . . . . ?
C8 C4 C5 C6 176.7(2) . . . . ?
C8 C11 C12 O1 4.0(4) . . . . ?
C8 C11 C12 N2 -178.3(2) . . . . ?
C9 N1 C5 C4 173.0(2) . . . . ?
C9 N1 C5 C6 -6.4(4) . . . . ?
C9 N1 C7 C8 -166.5(2) . . . . ?
C12 N2 C13 C14 -13.2(4) . . . . ?
C12 N2 C13 C18 166.3(2) . . . . ?
C13 N2 C12 O1 7.2(4) . . . . ?
C13 N2 C12 C11 -170.5(2) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C13 C18 N3 -178.4(2) . . . . ?
C14 C13 C18 C17 1.7(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C21 -179.7(3) . . . . ?
C16 C17 C18 N3 179.0(2) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C16 C17 C21 C20 -178.2(3) . . . . ?
C18 N3 C19 C20 0.7(5) . . . . ?
C18 C13 C14 C15 -1.5(4) . . . . ?
C18 C17 C21 C20 1.8(4) . . . . ?
C19 N3 C18 C13 179.9(2) . . . . ?
C19 N3 C18 C17 -0.2(4) . . . . ?
C19 C20 C21 C17 -1.3(5) . . . . ?
C21 C17 C18 N3 -1.0(4) . . . . ?
C21 C17 C18 C13 178.9(2) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C23 C24 C25 C31 -178.4(3) . . . . ?
C24 C25 C26 N4 -178.3(2) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C31 C30 170.5(3) . . . . ?
C24 C25 C31 C32 -66.9(3) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C25 C31 C32 C33 171.5(2) . . . . ?
C26 N4 C28 O4 3.2(5) . . . . ?
C26 N4 C28 C29 -177.4(2) . . . . ?
C26 N4 C30 C31 -12.8(3) . . . . ?
C26 C25 C31 C30 -8.8(3) . . . . ?
C26 C25 C31 C32 113.8(2) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
C28 N4 C26 C25 -171.3(2) . . . . ?
C28 N4 C26 C27 10.8(4) . . . . ?
C28 N4 C30 C31 166.0(2) . . . . ?
C30 N4 C26 C25 7.6(3) . . . . ?
C30 N4 C26 C27 -170.3(2) . . . . ?
C30 N4 C28 O4 -175.5(3) . . . . ?
C30 N4 C28 C29 3.9(4) . . . . ?
C30 C31 C32 C33 -71.9(3) . . . . ?
C31 C25 C26 N4 1.1(3) . . . . ?
C31 C25 C26 C27 179.2(2) . . . . ?
C31 C32 C33 O3 15.0(4) . . . . ?
C31 C32 C33 N5 -164.6(2) . . . . ?
C33 N5 C34 C35 12.2(5) . . . . ?
C33 N5 C34 C39 -168.6(3) . . . . ?
C34 N5 C33 O3 -1.1(5) . . . . ?
C34 N5 C33 C32 178.5(3) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C34 C39 N6 -179.9(3) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C36 C37 C38 C40 -179.9(3) . . . . ?
C37 C38 C39 N6 -179.6(3) . . . . ?
C37 C38 C39 C34 -0.2(4) . . . . ?
C37 C38 C40 C41 -179.1(4) . . . . ?
C38 C40 C41 C42 -1.7(6) . . . . ?
C39 N6 C42 C41 -0.2(5) . . . . ?
C39 C34 C35 C36 -1.1(4) . . . . ?
C39 C38 C40 C41 0.7(5) . . . . ?
C40 C38 C39 N6 0.6(4) . . . . ?
C40 C38 C39 C34 179.9(3) . . . . ?
C40 C41 C42 N6 1.4(7) . . . . ?
C42 N6 C39 C34 179.8(3) . . . . ?
C42 N6 C39 C38 -0.8(4) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2144265'
loop_
_audit_author_name
_audit_author_address
'Zhengkai Chen'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2022-01-25 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H15 F3 N3 O'
_chemical_formula_weight         394.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6657(19)
_cell_length_b                   33.014(4)
_cell_length_c                   7.2436(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.651(2)
_cell_angle_gamma                90.00
_cell_volume                     3703.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2132
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23881
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7525
_reflns_number_gt                3645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL(Sheldrick, 2015)'
_computing_publication_material  'WINGX (Farrugia,2012)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7525
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2188
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.26915(17) 0.28184(8) 0.9600(4) 0.0570(8) Uani 1 1 d . . .
O1 O 0.73913(17) 0.45390(9) 0.3969(4) 0.0614(9) Uani 1 1 d . . .
N5 N 0.40473(19) 0.29022(10) 0.8860(5) 0.0460(8) Uani 1 1 d . . .
N2 N 0.87074(19) 0.45528(10) 0.3037(5) 0.0481(9) Uani 1 1 d . . .
N6 N 0.5905(2) 0.43644(10) 0.5560(5) 0.0537(9) Uani 1 1 d . . .
H6A H 0.6418 0.4424 0.5361 0.064 Uiso 1 1 calc R . .
N3 N 1.1065(2) 0.31107(10) 0.0418(5) 0.0539(9) Uani 1 1 d . . .
H3A H 1.1586 0.3037 0.0345 0.065 Uiso 1 1 calc R . .
N4 N 0.56514(19) 0.28132(10) 0.8207(5) 0.0463(8) Uani 1 1 d . . .
F2 F 0.6761(2) 0.43586(11) 0.9574(5) 0.1197(14) Uani 1 1 d . . .
F3 F 0.6199(2) 0.37865(13) 0.9743(6) 0.1340(17) Uani 1 1 d . . .
N1 N 1.0276(2) 0.47795(11) 0.2661(5) 0.0574(10) Uani 1 1 d . . .
C21 C 0.9634(2) 0.32126(11) -0.0270(6) 0.0435(10) Uani 1 1 d . . .
F1 F 0.7067(2) 0.38942(13) 0.7896(6) 0.1260(14) Uani 1 1 d . . .
C42 C 0.4463(2) 0.43062(11) 0.5215(5) 0.0408(9) Uani 1 1 d . . .
C17 C 1.0361(2) 0.30465(11) -0.0906(6) 0.0476(10) Uani 1 1 d . . .
C29 C 0.4346(2) 0.25034(11) 0.8782(5) 0.0398(9) Uani 1 1 d . . .
C30 C 0.5208(2) 0.24680(11) 0.8425(5) 0.0399(9) Uani 1 1 d . . .
C31 C 0.3271(2) 0.30392(12) 0.9257(6) 0.0449(10) Uani 1 1 d . . .
C28 C 0.3885(3) 0.21603(12) 0.9028(5) 0.0484(10) Uani 1 1 d . . .
H28 H 0.3322 0.2181 0.9283 0.058 Uiso 1 1 calc R . .
C25 C 0.5576(3) 0.20758(12) 0.8294(5) 0.0463(10) Uani 1 1 d . . .
C37 C 0.5161(3) 0.44493(12) 0.4390(6) 0.0480(10) Uani 1 1 d . . .
C10 C 0.8036(2) 0.43639(12) 0.3634(6) 0.0458(10) Uani 1 1 d . . .
C35 C 0.4820(2) 0.41236(11) 0.6969(6) 0.0461(10) Uani 1 1 d . . .
C13 C 0.9423(2) 0.35804(12) 0.2826(6) 0.0483(10) Uani 1 1 d . . .
H13 H 0.9707 0.3622 0.4034 0.058 Uiso 1 1 calc R . .
C14 C 0.9925(2) 0.33853(11) 0.1551(6) 0.0442(10) Uani 1 1 d . . .
C36 C 0.5702(2) 0.41689(12) 0.7099(6) 0.0495(10) Uani 1 1 d . . .
C33 C 0.3622(2) 0.37228(12) 0.7918(6) 0.0473(10) Uani 1 1 d . . .
H33 H 0.3346 0.3730 0.6689 0.057 Uiso 1 1 calc R . .
C34 C 0.4361(2) 0.39158(12) 0.8311(6) 0.0484(10) Uani 1 1 d . . .
H34 H 0.4616 0.3921 0.9556 0.058 Uiso 1 1 calc R . .
C44 C 0.8837(3) 0.31795(12) -0.1440(6) 0.0523(11) Uani 1 1 d . . .
H44 H 0.8342 0.3288 -0.1069 0.063 Uiso 1 1 calc R . .
C9 C 0.9667(3) 0.50760(13) 0.2454(5) 0.0492(10) Uani 1 1 d . . .
C32 C 0.3191(3) 0.34922(12) 0.9308(7) 0.0554(11) Uani 1 1 d . . .
H32A H 0.2582 0.3561 0.9108 0.066 Uiso 1 1 calc R . .
H32B H 0.3430 0.3584 1.0550 0.066 Uiso 1 1 calc R . .
C41 C 0.3626(3) 0.43722(13) 0.4266(6) 0.0541(11) Uani 1 1 d . . .
H41 H 0.3149 0.4289 0.4792 0.065 Uiso 1 1 calc R . .
C15 C 1.0801(2) 0.33114(12) 0.1873(6) 0.0497(10) Uani 1 1 d . . .
C11 C 0.8157(3) 0.39115(13) 0.3913(7) 0.0579(12) Uani 1 1 d . . .
H11A H 0.8480 0.3864 0.5145 0.070 Uiso 1 1 calc R . .
H11B H 0.7594 0.3787 0.3878 0.070 Uiso 1 1 calc R . .
F6 F 1.2172(2) 0.35319(18) 0.3005(6) 0.174(2) Uani 1 1 d . . .
C12 C 0.8618(3) 0.37063(12) 0.2493(6) 0.0522(11) Uani 1 1 d . . .
H12 H 0.8314 0.3666 0.1302 0.063 Uiso 1 1 calc R . .
C27 C 0.4257(3) 0.17799(13) 0.8897(6) 0.0561(11) Uani 1 1 d . . .
H27 H 0.3931 0.1550 0.9057 0.067 Uiso 1 1 calc R . .
C8 C 0.8814(3) 0.49649(12) 0.2684(6) 0.0482(10) Uani 1 1 d . . .
C18 C 1.0309(3) 0.28447(13) -0.2618(7) 0.0572(11) Uani 1 1 d . . .
H18 H 1.0797 0.2730 -0.2995 0.069 Uiso 1 1 calc R . .
C22 C 0.6457(2) 0.27763(14) 0.7863(6) 0.0550(11) Uani 1 1 d . . .
H22 H 0.6762 0.3012 0.7698 0.066 Uiso 1 1 calc R . .
C26 C 0.5076(3) 0.17329(13) 0.8546(6) 0.0587(12) Uani 1 1 d . . .
H26 H 0.5306 0.1475 0.8472 0.070 Uiso 1 1 calc R . .
C38 C 0.5055(3) 0.46462(13) 0.2661(7) 0.0605(12) Uani 1 1 d . . .
H38 H 0.5524 0.4740 0.2135 0.073 Uiso 1 1 calc R . .
C19 C 0.9529(3) 0.28219(13) -0.3712(7) 0.0637(12) Uani 1 1 d . . .
H19 H 0.9483 0.2694 -0.4867 0.076 Uiso 1 1 calc R . .
C24 C 0.6439(3) 0.20602(15) 0.7934(6) 0.0597(12) Uani 1 1 d . . .
H24 H 0.6706 0.1811 0.7836 0.072 Uiso 1 1 calc R . .
C4 C 0.9856(4) 0.54807(15) 0.2005(6) 0.0663(13) Uani 1 1 d . . .
C23 C 0.6874(3) 0.24059(16) 0.7733(7) 0.0623(12) Uani 1 1 d . . .
H23 H 0.7443 0.2398 0.7512 0.075 Uiso 1 1 calc R . .
C43 C 0.6400(3) 0.40487(15) 0.8558(7) 0.0626(12) Uani 1 1 d . . .
F4 F 1.1237(3) 0.3665(2) 0.4575(9) 0.246(4) Uani 1 1 d . . .
C16 C 1.1441(3) 0.34358(18) 0.3434(9) 0.0720(14) Uani 1 1 d . . .
C20 C 0.8790(3) 0.29873(13) -0.3130(7) 0.0614(12) Uani 1 1 d . . .
H20 H 0.8260 0.2967 -0.3901 0.074 Uiso 1 1 calc R . .
C7 C 0.8174(3) 0.52480(14) 0.2509(7) 0.0703(14) Uani 1 1 d . . .
H7 H 0.7616 0.5179 0.2680 0.084 Uiso 1 1 calc R . .
F5 F 1.1734(3) 0.3129(2) 0.4528(8) 0.192(3) Uani 1 1 d . . .
C39 C 0.4221(3) 0.46941(15) 0.1783(7) 0.0731(14) Uani 1 1 d . . .
H39 H 0.4126 0.4821 0.0625 0.088 Uiso 1 1 calc R . .
C40 C 0.3517(3) 0.45596(15) 0.2561(7) 0.0697(14) Uani 1 1 d . . .
H40 H 0.2963 0.4597 0.1917 0.084 Uiso 1 1 calc R . .
C1 C 1.1067(3) 0.48778(18) 0.2449(7) 0.0758(15) Uani 1 1 d . . .
H1 H 1.1491 0.4678 0.2619 0.091 Uiso 1 1 calc R . .
C3 C 1.0702(4) 0.5568(2) 0.1757(8) 0.0875(19) Uani 1 1 d . . .
H3 H 1.0851 0.5829 0.1444 0.105 Uiso 1 1 calc R . .
C2 C 1.1303(4) 0.5272(2) 0.1973(8) 0.0878(19) Uani 1 1 d . . .
H2 H 1.1868 0.5328 0.1810 0.105 Uiso 1 1 calc R . .
C6 C 0.8382(5) 0.56488(17) 0.2061(9) 0.0951(19) Uani 1 1 d . . .
H6 H 0.7946 0.5842 0.1923 0.114 Uiso 1 1 calc R . .
C5 C 0.9178(5) 0.57631(17) 0.1825(9) 0.101(2) Uani 1 1 d . . .
H5 H 0.9283 0.6032 0.1541 0.121 Uiso 1 1 calc R . .


_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
O2 C31 1.219(4) . ?
O1 C10 1.220(4) . ?
N5 C31 1.368(5) . ?
N5 C29 1.401(5) . ?
N2 C10 1.348(5) . ?
N2 C8 1.399(5) . ?
N6 C37 1.364(5) . ?
N6 C36 1.367(5) . ?
N6 H6A 0.8600 . ?
N3 C15 1.361(5) . ?
N3 C17 1.365(5) . ?
N3 H3A 0.8600 . ?
N4 C22 1.328(5) . ?
N4 C30 1.356(5) . ?
F2 C43 1.335(5) . ?
F3 C43 1.291(5) . ?
N1 C1 1.312(5) . ?
N1 C9 1.360(5) . ?
C21 C17 1.403(5) . ?
C21 C44 1.404(5) . ?
C21 C14 1.446(6) . ?
F1 C43 1.316(6) . ?
C42 C41 1.402(5) . ?
C42 C37 1.405(5) . ?
C42 C35 1.441(6) . ?
C17 C18 1.399(6) . ?
C29 C28 1.369(5) . ?
C29 C30 1.418(5) . ?
C30 C25 1.426(5) . ?
C31 C32 1.502(6) . ?
C28 C27 1.394(6) . ?
C28 H28 0.9300 . ?
C25 C26 1.404(6) . ?
C25 C24 1.416(6) . ?
C37 C38 1.398(6) . ?
C10 C11 1.515(6) . ?
C35 C36 1.379(5) . ?
C35 C34 1.464(5) . ?
C13 C12 1.315(5) . ?
C13 C14 1.451(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C36 C43 1.456(6) . ?
C33 C34 1.314(5) . ?
C33 C32 1.501(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C44 C20 1.371(6) . ?
C44 H44 0.9300 . ?
C9 C4 1.417(6) . ?
C9 C8 1.419(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C41 C40 1.369(6) . ?
C41 H41 0.9300 . ?
C15 C16 1.453(7) . ?
C11 C12 1.504(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
F6 C16 1.270(6) . ?
C12 H12 0.9300 . ?
C27 C26 1.354(6) . ?
C27 H27 0.9300 . ?
C8 C7 1.363(6) . ?
C18 C19 1.355(6) . ?
C18 H18 0.9300 . ?
C22 C23 1.396(6) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C38 C39 1.372(6) . ?
C38 H38 0.9300 . ?
C19 C20 1.401(6) . ?
C19 H19 0.9300 . ?
C24 C23 1.348(6) . ?
C24 H24 0.9300 . ?
C4 C3 1.393(7) . ?
C4 C5 1.405(8) . ?
C23 H23 0.9300 . ?
F4 C16 1.199(6) . ?
C16 F5 1.326(7) . ?
C20 H20 0.9300 . ?
C7 C6 1.412(7) . ?
C7 H7 0.9300 . ?
C39 C40 1.385(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C1 C2 1.409(8) . ?
C1 H1 0.9300 . ?
C3 C2 1.349(8) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C6 C5 1.338(8) . ?
C6 H6 0.9300 . ?
C5 H5 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
C31 N5 C29 129.2(3) . . ?
C10 N2 C8 129.0(3) . . ?
C37 N6 C36 108.8(3) . . ?
C37 N6 H6A 125.6 . . ?
C36 N6 H6A 125.6 . . ?
C15 N3 C17 108.2(3) . . ?
C15 N3 H3A 125.9 . . ?
C17 N3 H3A 125.9 . . ?
C22 N4 C30 117.5(3) . . ?
C1 N1 C9 117.9(4) . . ?
C17 C21 C44 117.6(4) . . ?
C17 C21 C14 107.1(3) . . ?
C44 C21 C14 135.3(4) . . ?
C41 C42 C37 118.0(4) . . ?
C41 C42 C35 135.1(4) . . ?
C37 C42 C35 106.9(3) . . ?
N3 C17 C18 129.0(4) . . ?
N3 C17 C21 108.6(4) . . ?
C18 C17 C21 122.4(4) . . ?
C28 C29 N5 125.9(4) . . ?
C28 C29 C30 119.4(4) . . ?
N5 C29 C30 114.7(3) . . ?
N4 C30 C29 118.1(3) . . ?
N4 C30 C25 122.4(3) . . ?
C29 C30 C25 119.5(3) . . ?
O2 C31 N5 123.9(4) . . ?
O2 C31 C32 121.6(4) . . ?
N5 C31 C32 114.5(3) . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C25 C24 124.2(4) . . ?
C26 C25 C30 119.0(4) . . ?
C24 C25 C30 116.9(4) . . ?
N6 C37 C38 128.8(4) . . ?
N6 C37 C42 108.3(4) . . ?
C38 C37 C42 122.8(4) . . ?
O1 C10 N2 123.6(4) . . ?
O1 C10 C11 122.1(4) . . ?
N2 C10 C11 114.3(3) . . ?
C36 C35 C42 105.5(4) . . ?
C36 C35 C34 126.4(4) . . ?
C42 C35 C34 128.0(3) . . ?
C12 C13 C14 128.3(4) . . ?
C12 C13 H13 115.8 . . ?
C14 C13 H13 115.8 . . ?
C15 C14 C21 104.7(3) . . ?
C15 C14 C13 126.3(4) . . ?
C21 C14 C13 129.0(3) . . ?
N6 C36 C35 110.4(4) . . ?
N6 C36 C43 118.6(4) . . ?
C35 C36 C43 130.9(4) . . ?
C34 C33 C32 124.9(4) . . ?
C34 C33 H33 117.6 . . ?
C32 C33 H33 117.6 . . ?
C33 C34 C35 126.1(4) . . ?
C33 C34 H34 117.0 . . ?
C35 C34 H34 117.0 . . ?
C20 C44 C21 119.9(4) . . ?
C20 C44 H44 120.0 . . ?
C21 C44 H44 120.0 . . ?
N1 C9 C4 122.4(4) . . ?
N1 C9 C8 117.3(4) . . ?
C4 C9 C8 120.3(4) . . ?
C33 C32 C31 116.2(3) . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
N3 C15 C14 111.5(4) . . ?
N3 C15 C16 119.0(4) . . ?
C14 C15 C16 129.4(4) . . ?
C12 C11 C10 114.6(4) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 124.2(4) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C26 C27 C28 122.2(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C7 C8 N2 125.2(4) . . ?
C7 C8 C9 120.3(4) . . ?
N2 C8 C9 114.4(3) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N4 C22 C23 124.1(4) . . ?
N4 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C39 C38 C37 116.4(4) . . ?
C39 C38 H38 121.8 . . ?
C37 C38 H38 121.8 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C3 C4 C5 124.9(5) . . ?
C3 C4 C9 117.4(5) . . ?
C5 C4 C9 117.7(5) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
F3 C43 F1 105.6(4) . . ?
F3 C43 F2 105.8(5) . . ?
F1 C43 F2 101.8(4) . . ?
F3 C43 C36 115.7(4) . . ?
F1 C43 C36 113.1(4) . . ?
F2 C43 C36 113.6(4) . . ?
F4 C16 F6 110.7(6) . . ?
F4 C16 F5 100.1(6) . . ?
F6 C16 F5 95.4(5) . . ?
F4 C16 C15 119.4(4) . . ?
F6 C16 C15 115.0(5) . . ?
F5 C16 C15 112.6(5) . . ?
C44 C20 C19 120.9(4) . . ?
C44 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C38 C39 C40 122.3(5) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C5 C6 C7 123.1(5) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?

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
C15 N3 C17 C18 -178.3(4) . . . . ?
C15 N3 C17 C21 0.2(5) . . . . ?
C44 C21 C17 N3 179.8(3) . . . . ?
C14 C21 C17 N3 -0.2(4) . . . . ?
C44 C21 C17 C18 -1.6(6) . . . . ?
C14 C21 C17 C18 178.5(4) . . . . ?
C31 N5 C29 C28 2.8(6) . . . . ?
C31 N5 C29 C30 -176.7(4) . . . . ?
C22 N4 C30 C29 -179.6(3) . . . . ?
C22 N4 C30 C25 -0.1(5) . . . . ?
C28 C29 C30 N4 -179.3(3) . . . . ?
N5 C29 C30 N4 0.3(5) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
N5 C29 C30 C25 -179.3(3) . . . . ?
C29 N5 C31 O2 -0.8(7) . . . . ?
C29 N5 C31 C32 177.1(4) . . . . ?
N5 C29 C28 C27 179.4(4) . . . . ?
C30 C29 C28 C27 -1.1(6) . . . . ?
N4 C30 C25 C26 179.7(4) . . . . ?
C29 C30 C25 C26 -0.8(5) . . . . ?
N4 C30 C25 C24 0.5(6) . . . . ?
C29 C30 C25 C24 180.0(3) . . . . ?
C36 N6 C37 C38 179.8(4) . . . . ?
C36 N6 C37 C42 0.4(5) . . . . ?
C41 C42 C37 N6 178.3(3) . . . . ?
C35 C42 C37 N6 -0.5(4) . . . . ?
C41 C42 C37 C38 -1.2(6) . . . . ?
C35 C42 C37 C38 -179.9(4) . . . . ?
C8 N2 C10 O1 -0.1(7) . . . . ?
C8 N2 C10 C11 -178.4(4) . . . . ?
C41 C42 C35 C36 -178.1(4) . . . . ?
C37 C42 C35 C36 0.3(4) . . . . ?
C41 C42 C35 C34 4.4(7) . . . . ?
C37 C42 C35 C34 -177.1(4) . . . . ?
C17 C21 C14 C15 0.1(4) . . . . ?
C44 C21 C14 C15 -179.9(4) . . . . ?
C17 C21 C14 C13 -177.7(4) . . . . ?
C44 C21 C14 C13 2.4(7) . . . . ?
C12 C13 C14 C15 169.9(4) . . . . ?
C12 C13 C14 C21 -12.8(7) . . . . ?
C37 N6 C36 C35 -0.2(5) . . . . ?
C37 N6 C36 C43 -179.8(4) . . . . ?
C42 C35 C36 N6 -0.1(5) . . . . ?
C34 C35 C36 N6 177.5(4) . . . . ?
C42 C35 C36 C43 179.4(4) . . . . ?
C34 C35 C36 C43 -3.1(7) . . . . ?
C32 C33 C34 C35 176.3(4) . . . . ?
C36 C35 C34 C33 -149.2(4) . . . . ?
C42 C35 C34 C33 27.8(7) . . . . ?
C17 C21 C44 C20 0.5(6) . . . . ?
C14 C21 C44 C20 -179.5(4) . . . . ?
C1 N1 C9 C4 0.6(6) . . . . ?
C1 N1 C9 C8 179.9(4) . . . . ?
C34 C33 C32 C31 -102.7(5) . . . . ?
O2 C31 C32 C33 -146.0(4) . . . . ?
N5 C31 C32 C33 36.1(5) . . . . ?
C37 C42 C41 C40 2.1(6) . . . . ?
C35 C42 C41 C40 -179.7(5) . . . . ?
C17 N3 C15 C14 -0.2(5) . . . . ?
C17 N3 C15 C16 -176.8(4) . . . . ?
C21 C14 C15 N3 0.0(5) . . . . ?
C13 C14 C15 N3 177.9(4) . . . . ?
C21 C14 C15 C16 176.2(5) . . . . ?
C13 C14 C15 C16 -6.0(7) . . . . ?
O1 C10 C11 C12 144.3(4) . . . . ?
N2 C10 C11 C12 -37.3(5) . . . . ?
C14 C13 C12 C11 -179.1(4) . . . . ?
C10 C11 C12 C13 105.4(5) . . . . ?
C29 C28 C27 C26 0.6(6) . . . . ?
C10 N2 C8 C7 -14.5(7) . . . . ?
C10 N2 C8 C9 167.2(4) . . . . ?
N1 C9 C8 C7 179.5(4) . . . . ?
C4 C9 C8 C7 -1.2(6) . . . . ?
N1 C9 C8 N2 -2.1(5) . . . . ?
C4 C9 C8 N2 177.1(4) . . . . ?
N3 C17 C18 C19 -179.6(4) . . . . ?
C21 C17 C18 C19 2.0(6) . . . . ?
C30 N4 C22 C23 -0.7(6) . . . . ?
C28 C27 C26 C25 -0.3(7) . . . . ?
C24 C25 C26 C27 179.5(4) . . . . ?
C30 C25 C26 C27 0.4(6) . . . . ?
N6 C37 C38 C39 -179.5(4) . . . . ?
C42 C37 C38 C39 -0.2(7) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C26 C25 C24 C23 -179.2(4) . . . . ?
C30 C25 C24 C23 0.0(6) . . . . ?
N1 C9 C4 C3 0.7(6) . . . . ?
C8 C9 C4 C3 -178.6(4) . . . . ?
N1 C9 C4 C5 -179.9(4) . . . . ?
C8 C9 C4 C5 0.8(7) . . . . ?
C25 C24 C23 C22 -0.8(7) . . . . ?
N4 C22 C23 C24 1.2(7) . . . . ?
N6 C36 C43 F3 -164.3(5) . . . . ?
C35 C36 C43 F3 16.3(8) . . . . ?
N6 C36 C43 F1 -42.4(6) . . . . ?
C35 C36 C43 F1 138.2(5) . . . . ?
N6 C36 C43 F2 73.0(6) . . . . ?
C35 C36 C43 F2 -106.4(6) . . . . ?
N3 C15 C16 F4 168.5(7) . . . . ?
C14 C15 C16 F4 -7.4(10) . . . . ?
N3 C15 C16 F6 33.3(7) . . . . ?
C14 C15 C16 F6 -142.6(5) . . . . ?
N3 C15 C16 F5 -74.6(7) . . . . ?
C14 C15 C16 F5 109.5(6) . . . . ?
C21 C44 C20 C19 0.1(7) . . . . ?
C18 C19 C20 C44 0.4(7) . . . . ?
N2 C8 C7 C6 -177.0(5) . . . . ?
C9 C8 C7 C6 1.2(7) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C42 C41 C40 C39 -1.7(7) . . . . ?
C38 C39 C40 C41 0.3(8) . . . . ?
C9 N1 C1 C2 -1.6(7) . . . . ?
C5 C4 C3 C2 179.7(6) . . . . ?
C9 C4 C3 C2 -0.9(7) . . . . ?
C4 C3 C2 C1 0.0(8) . . . . ?
N1 C1 C2 C3 1.4(8) . . . . ?
C8 C7 C6 C5 -0.9(9) . . . . ?
C7 C6 C5 C4 0.5(10) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
C9 C4 C5 C6 -0.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.106
