# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_gr0856
_database_code_depnum_ccdc_archive 'CCDC 1569704'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;

_chemical_formula_sum            'C28 H22 Cl1 F3 N2 O4'
_chemical_formula_moiety         'C28 H22 Cl1 F3 N2 O4'
_chemical_formula_weight         542.97
_chemical_melting_point          ?

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P_21_21_21
_symmetry_space_group_name_Hall  p_2ac_2ab

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

_cell_length_a                   9.1393(3)
_cell_length_b                   11.0094(3)
_cell_length_c                   24.6538(7)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2480.62(13)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    5877
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      65.92
_cell_measurement_temperature    296

_exptl_absorpt_coefficient_mu    1.907
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.751
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.152
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω  scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_T_max  0.7530

_diffrn_reflns_number            28777
_reflns_number_total             4371
_reflns_Friedel_coverage         .748
_reflns_number_gt                4200
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         67.41
_diffrn_reflns_theta_full        67.41
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .04
_refine_ls_wR_factor_ref         .042
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_number_reflns         4200
_refine_ls_number_parameters     343
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
1/[2.95s²(F)]
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          0.0005
_refine_diff_density_min         -.219
_refine_diff_density_max         .171

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .00000
_refine_ls_abs_structure_details ad
_refine_ls_abs_structure_Flack   0.004(23)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 112 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 88 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 8 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 16 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
Cl ? 0 4 .348 .702 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
F ? 0 12 .069 .053 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl .49083(7) .25480(7) .31793(3) .0817(4) Uani ? ? 1.00000 ? ?
C25 .7504(2) .48687(17) .06457(8) .0478(11) Uani ? ? 1.00000 ? ?
C19 .7583(3) .58046(19) .10910(9) .0571(13) Uani ? ? 1.00000 ? ?
C20 .8369(3) .3842(2) .06333(8) .0558(13) Uani ? ? 1.00000 ? ?
C22 .7274(3) .3195(2) -.01994(8) .0566(13) Uani ? ? 1.00000 ? ?
C24 .6522(3) .5046(2) .02260(9) .0586(13) Uani ? ? 1.00000 ? ?
C21 .8253(3) .3001(2) .02171(9) .0584(13) Uani ? ? 1.00000 ? ?
C23 .6413(3) .4224(3) -.01937(10) .0657(15) Uani ? ? 1.00000 ? ?
C26 .8090(5) .1491(3) -.07011(13) .101(2) Uani ? ? 1.00000 ? ?
N2 .8289(2) .54107(15) .15919(7) .0490(9) Uani ? ? 1.00000 ? ?
N1 1.02906(18) .54599(14) .21957(7) .0459(9) Uani ? ? 1.00000 ? ?
C12 .7969(2) .46436(16) .25077(8) .0416(10) Uani ? ? 1.00000 ? ?
C13 .7167(2) .39582(19) .28761(8) .0491(11) Uani ? ? 1.00000 ? ?
C14 .5924(2) .3366(2) .27087(9) .0547(12) Uani ? ? 1.00000 ? ?
C17 .7505(2) .47000(16) .19662(8) .0442(10) Uani ? ? 1.00000 ? ?
C8 1.0117(2) .46974(17) .31424(8) .0463(10) Uani ? ? 1.00000 ? ?
C10 1.1818(3) .53496(19) .22238(10) .0545(12) Uani ? ? 1.00000 ? ?
C6 1.1755(3) .40601(19) .41283(9) .0529(12) Uani ? ? 1.00000 ? ?
C18 .9659(3) .58391(18) .16925(8) .0512(12) Uani ? ? 1.00000 ? ?
C7 1.1710(2) .49907(16) .32081(9) .0490(11) Uani ? ? 1.00000 ? ?
C9 .9338(2) .53350(16) .26739(8) .0416(10) Uani ? ? 1.00000 ? ?
C1 1.2421(3) .3818(2) .46294(10) .0643(14) Uani ? ? 1.00000 ? ?
C11 1.2466(2) .52975(19) .27637(10) .0552(12) Uani ? ? 1.00000 ? ?
C5 1.2389(3) .48053(18) .37476(9) .0547(12) Uani ? ? 1.00000 ? ?
C15 .5449(2) .3420(2) .21799(10) .0580(13) Uani ? ? 1.00000 ? ?
C27 .8887(3) .66227(19) .28626(9) .0511(12) Uani ? ? 1.00000 ? ?
C16 .6250(3) .4086(2) .18102(9) .0563(12) Uani ? ? 1.00000 ? ?
C4 1.3722(3) .5352(3) .38778(12) .0842(19) Uani ? ? 1.00000 ? ?
C28 1.2269(5) .2802(3) .54878(12) .101(2) Uani ? ? 1.00000 ? ?
C2 1.3751(4) .4350(3) .47433(13) .086(2) Uani ? ? 1.00000 ? ?
C3 1.4378(4) .5110(4) .43724(15) .103(2) Uani ? ? 1.00000 ? ?
F3 .82801(17) .72712(10) .24652(5) .0676(8) Uani ? ? 1.00000 ? ?
F1 1.00098(17) .72623(11) .30467(7) .0796(9) Uani ? ? 1.00000 ? ?
F2 .79003(18) .65717(13) .32598(6) .0745(9) Uani ? ? 1.00000 ? ?
O4 .7074(3) .24283(18) -.06289(7) .0843(13) Uani ? ? 1.00000 ? ?
O1 1.1675(2) .30525(18) .49624(7) .0791(12) Uani ? ? 1.00000 ? ?
O2 1.2558(2) .52641(18) .18187(7) .0781(11) Uani ? ? 1.00000 ? ?
O3 1.0310(2) .65038(16) .13864(7) .0737(11) Uani ? ? 1.00000 ? ?
H23 .57598 .43828 -.04893 .08300 Uiso ? ? 1.00000 ? ?
H24 .59026 .57581 .02267 .07300 Uiso ? ? 1.00000 ? ?
H21 .88459 .22758 .02193 .07100 Uiso ? ? 1.00000 ? ?
H20 .90777 .37209 .09178 .06700 Uiso ? ? 1.00000 ? ?
H19a .66107 .60544 .11762 .07300 Uiso ? ? 1.00000 ? ?
H19b .81094 .64903 .09539 .07300 Uiso ? ? 1.00000 ? ?
H16 .59286 .41262 .14394 .07200 Uiso ? ? 1.00000 ? ?
H15 .45965 .29700 .20728 .07100 Uiso ? ? 1.00000 ? ?
H13 .74693 .39063 .32492 .06200 Uiso ? ? 1.00000 ? ?
H6 1.08361 .36918 .40470 .06600 Uiso ? ? 1.00000 ? ?
H2 1.42286 .41643 .50842 .10700 Uiso ? ? 1.00000 ? ?
H3 1.52756 .55360 .44585 .13200 Uiso ? ? 1.00000 ? ?
H4 1.41900 .58839 .36134 .10200 Uiso ? ? 1.00000 ? ?
H11 1.34914 .54869 .28007 .06800 Uiso ? ? 1.00000 ? ?
H8a 1.00281 .38463 .30939 .05700 Uiso ? ? 1.00000 ? ?
H8b .96331 .49220 .34730 .05700 Uiso ? ? 1.00000 ? ?
H28a 1.24824 .19568 .55210 .14600 Uiso ? ? 1.00000 ? ?
H28b 1.15819 .30218 .57626 .14600 Uiso ? ? 1.00000 ? ?
H28c 1.31486 .32519 .55434 .14600 Uiso ? ? 1.00000 ? ?
H26a .76963 .08691 -.09277 .14400 Uiso ? ? 1.00000 ? ?
H26b .83758 .11569 -.03656 .14400 Uiso ? ? 1.00000 ? ?
H26c .89588 .18051 -.08808 .14400 Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
Cl C14 . . 1.738(2) ?
C25 C20 . . 1.380(3) ?
C25 C24 . . 1.383(3) ?
C25 C19 . . 1.507(3) ?
C19 H19a . . .954 ?
C19 H19b . . .957 ?
C19 N2 . . 1.459(3) ?
C20 H20 . . .964 ?
C20 C21 . . 1.386(3) ?
C22 O4 . . 1.366(3) ?
C22 C21 . . 1.379(3) ?
C22 C23 . . 1.379(4) ?
C24 H24 . . .967 ?
C24 C23 . . 1.378(3) ?
C21 H21 . . .965 ?
C23 H23 . . .958 ?
C26 H26b . . .942 ?
C26 H26a . . .954 ?
C26 H26c . . .973 ?
C26 O4 . . 1.399(4) ?
N2 C18 . . 1.361(3) ?
N2 C17 . . 1.406(3) ?
N1 C10 . . 1.403(3) ?
N1 C18 . . 1.430(3) ?
N1 C9 . . 1.472(3) ?
C12 C13 . . 1.390(3) ?
C12 C17 . . 1.402(3) ?
C12 C9 . . 1.521(3) ?
C13 H13 . . .962 ?
C13 C14 . . 1.373(3) ?
C14 C15 . . 1.375(3) ?
C17 C16 . . 1.385(3) ?
C8 H8a . . .9481 ?
C8 H8b . . .959 ?
C8 C7 . . 1.501(3) ?
C8 C9 . . 1.527(3) ?
C10 O2 . . 1.210(3) ?
C10 C11 . . 1.458(3) ?
C6 H6 . . .954 ?
C6 C5 . . 1.374(3) ?
C6 C1 . . 1.403(3) ?
C18 O3 . . 1.208(3) ?
C7 C11 . . 1.338(3) ?
C7 C5 . . 1.482(3) ?
C9 C27 . . 1.548(3) ?
C1 O1 . . 1.360(3) ?
C1 C2 . . 1.378(4) ?
C11 H11 . . .965 ?
C5 C4 . . 1.397(4) ?
C15 H15 . . .960 ?
C15 C16 . . 1.380(3) ?
C27 F1 . . 1.325(3) ?
C27 F2 . . 1.332(3) ?
C27 F3 . . 1.333(3) ?
C16 H16 . . .961 ?
C4 H4 . . .975 ?
C4 C3 . . 1.385(5) ?
C28 H28c . . .954 ?
C28 H28a . . .955 ?
C28 H28b . . .955 ?
C28 O1 . . 1.432(4) ?
C2 H2 . . .969 ?
C2 C3 . . 1.365(5) ?
C3 H3 . . .968 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
C20 C25 C24 . . . 118.08(19) ?
C20 C25 C19 . . . 123.3(2) ?
C24 C25 C19 . . . 118.64(19) ?
H19a C19 H19b . . . 108.6 ?
H19a C19 N2 . . . 108.1 ?
H19a C19 C25 . . . 108.2 ?
H19b C19 N2 . . . 108.1 ?
H19b C19 C25 . . . 107.8 ?
N2 C19 C25 . . . 115.75(17) ?
H20 C20 C25 . . . 118.8 ?
H20 C20 C21 . . . 119.9 ?
C25 C20 C21 . . . 121.3(2) ?
O4 C22 C21 . . . 124.6(2) ?
O4 C22 C23 . . . 116.1(2) ?
C21 C22 C23 . . . 119.3(2) ?
H24 C24 C23 . . . 119.4 ?
H24 C24 C25 . . . 119.5 ?
C23 C24 C25 . . . 121.0(2) ?
H21 C21 C22 . . . 119.8 ?
H21 C21 C20 . . . 120.4 ?
C22 C21 C20 . . . 119.8(2) ?
H23 C23 C24 . . . 119.7 ?
H23 C23 C22 . . . 119.8 ?
C24 C23 C22 . . . 120.4(2) ?
H26b C26 H26a . . . 109.7 ?
H26b C26 H26c . . . 108.2 ?
H26b C26 O4 . . . 111.1 ?
H26a C26 H26c . . . 107.2 ?
H26a C26 O4 . . . 110.7 ?
H26c C26 O4 . . . 109.7 ?
C18 N2 C17 . . . 122.83(17) ?
C18 N2 C19 . . . 117.26(17) ?
C17 N2 C19 . . . 119.70(18) ?
C10 N1 C18 . . . 118.01(18) ?
C10 N1 C9 . . . 122.73(17) ?
C18 N1 C9 . . . 118.90(16) ?
C13 C12 C17 . . . 119.13(18) ?
C13 C12 C9 . . . 121.98(18) ?
C17 C12 C9 . . . 118.89(17) ?
H13 C13 C14 . . . 119.8 ?
H13 C13 C12 . . . 120.4 ?
C14 C13 C12 . . . 119.83(19) ?
C13 C14 C15 . . . 121.7(2) ?
C13 C14 Cl . . . 119.16(17) ?
C15 C14 Cl . . . 119.11(17) ?
C16 C17 C12 . . . 119.53(18) ?
C16 C17 N2 . . . 120.75(18) ?
C12 C17 N2 . . . 119.69(18) ?
H8a C8 H8b . . . 108.82 ?
H8a C8 C7 . . . 108.00 ?
H8a C8 C9 . . . 108.61 ?
H8b C8 C7 . . . 107.45 ?
H8b C8 C9 . . . 108.03 ?
C7 C8 C9 . . . 115.77(16) ?
O2 C10 N1 . . . 121.5(2) ?
O2 C10 C11 . . . 121.6(2) ?
N1 C10 C11 . . . 116.9(2) ?
H6 C6 C5 . . . 118.8 ?
H6 C6 C1 . . . 119.1 ?
C5 C6 C1 . . . 122.1(2) ?
O3 C18 N2 . . . 123.3(2) ?
O3 C18 N1 . . . 121.3(2) ?
N2 C18 N1 . . . 115.36(17) ?
C11 C7 C5 . . . 123.6(2) ?
C11 C7 C8 . . . 117.8(2) ?
C5 C7 C8 . . . 118.25(18) ?
N1 C9 C12 . . . 108.52(16) ?
N1 C9 C8 . . . 111.92(15) ?
N1 C9 C27 . . . 108.24(15) ?
C12 C9 C8 . . . 110.91(15) ?
C12 C9 C27 . . . 108.64(16) ?
C8 C9 C27 . . . 108.53(16) ?
O1 C1 C2 . . . 125.7(2) ?
O1 C1 C6 . . . 115.6(2) ?
C2 C1 C6 . . . 118.8(2) ?
H11 C11 C7 . . . 118.6 ?
H11 C11 C10 . . . 118.2 ?
C7 C11 C10 . . . 123.2(2) ?
C6 C5 C4 . . . 117.9(2) ?
C6 C5 C7 . . . 121.3(2) ?
C4 C5 C7 . . . 120.8(2) ?
H15 C15 C14 . . . 119.6 ?
H15 C15 C16 . . . 121.5 ?
C14 C15 C16 . . . 118.8(2) ?
F1 C27 F2 . . . 107.15(18) ?
F1 C27 F3 . . . 106.81(17) ?
F1 C27 C9 . . . 112.52(18) ?
F2 C27 F3 . . . 106.35(18) ?
F2 C27 C9 . . . 111.28(17) ?
F3 C27 C9 . . . 112.36(17) ?
H16 C16 C15 . . . 119.4 ?
H16 C16 C17 . . . 119.6 ?
C15 C16 C17 . . . 121.0(2) ?
H4 C4 C3 . . . 121.0 ?
H4 C4 C5 . . . 119.2 ?
C3 C4 C5 . . . 119.8(3) ?
H28c C28 H28a . . . 108.8 ?
H28c C28 H28b . . . 108.7 ?
H28c C28 O1 . . . 110.5 ?
H28a C28 H28b . . . 108.7 ?
H28a C28 O1 . . . 110.0 ?
H28b C28 O1 . . . 110.1 ?
H2 C2 C3 . . . 121.4 ?
H2 C2 C1 . . . 118.9 ?
C3 C2 C1 . . . 119.6(3) ?
H3 C3 C2 . . . 120.4 ?
H3 C3 C4 . . . 117.8 ?
C2 C3 C4 . . . 121.7(3) ?
C22 O4 C26 . . . 117.8(2) ?
C1 O1 C28 . . . 118.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter yes for value to be published
C20 C25 C19 N2 . . . . -17.9(3) ?
C20 C25 C19 H19a . . . . -139.4 ?
C20 C25 C19 H19b . . . . 103.3 ?
C24 C25 C19 N2 . . . . 162.4(2) ?
C24 C25 C19 H19a . . . . 40.9 ?
C24 C25 C19 H19b . . . . -76.4 ?
C19 C25 C20 C21 . . . . 179.6(2) ?
C19 C25 C20 H20 . . . . -1.5 ?
C24 C25 C20 C21 . . . . -.7(3) ?
C24 C25 C20 H20 . . . . 178.1 ?
C19 C25 C24 C23 . . . . 179.5(2) ?
C19 C25 C24 H24 . . . . -.5 ?
C20 C25 C24 C23 . . . . -.2(3) ?
C20 C25 C24 H24 . . . . 179.8 ?
C25 C19 N2 C17 . . . . -79.5(2) ?
C25 C19 N2 C18 . . . . 105.6(2) ?
H19a C19 N2 C17 . . . . 42.0 ?
H19a C19 N2 C18 . . . . -132.9 ?
H19b C19 N2 C17 . . . . 159.43 ?
H19b C19 N2 C18 . . . . -15.5 ?
C25 C20 C21 C22 . . . . 1.1(4) ?
C25 C20 C21 H21 . . . . -178.3 ?
H20 C20 C21 C22 . . . . -177.8 ?
H20 C20 C21 H21 . . . . 2.9 ?
C23 C22 C21 C20 . . . . -.4(4) ?
C23 C22 C21 H21 . . . . 178.9 ?
O4 C22 C21 C20 . . . . 179.8(2) ?
O4 C22 C21 H21 . . . . -.8 ?
C21 C22 C23 C24 . . . . -.5(4) ?
C21 C22 C23 H23 . . . . 177.4 ?
O4 C22 C23 C24 . . . . 179.3(2) ?
O4 C22 C23 H23 . . . . -2.8 ?
C21 C22 O4 C26 . . . . -11.1(4) ?
C23 C22 O4 C26 . . . . 169.1(3) ?
C25 C24 C23 C22 . . . . .9(4) ?
C25 C24 C23 H23 . . . . -177.1 ?
H24 C24 C23 C22 . . . . -179.2 ?
H24 C24 C23 H23 . . . . 2.9 ?
H26a C26 O4 C22 . . . . 161.0 ?
H26b C26 O4 C22 . . . . 38.7 ?
H26c C26 O4 C22 . . . . -80.9 ?
C19 N2 C17 C12 . . . . -159.60(18) ?
C19 N2 C17 C16 . . . . 18.3(3) ?
C18 N2 C17 C12 . . . . 15.0(3) ?
C18 N2 C17 C16 . . . . -167.1(2) ?
C19 N2 C18 N1 . . . . 178.14(17) ?
C19 N2 C18 O3 . . . . -1.1(3) ?
C17 N2 C18 N1 . . . . 3.4(3) ?
C17 N2 C18 O3 . . . . -175.9(2) ?
C18 N1 C10 C11 . . . . 163.42(18) ?
C18 N1 C10 O2 . . . . -18.8(3) ?
C9 N1 C10 C11 . . . . -9.6(3) ?
C9 N1 C10 O2 . . . . 168.2(2) ?
C10 N1 C18 N2 . . . . 150.37(18) ?
C10 N1 C18 O3 . . . . -30.3(3) ?
C9 N1 C18 N2 . . . . -36.3(2) ?
C9 N1 C18 O3 . . . . 143.0(2) ?
C10 N1 C9 C12 . . . . -140.68(17) ?
C10 N1 C9 C8 . . . . -18.0(2) ?
C10 N1 C9 C27 . . . . 101.6(2) ?
C18 N1 C9 C12 . . . . 46.3(2) ?
C18 N1 C9 C8 . . . . 169.06(16) ?
C18 N1 C9 C27 . . . . -71.4(2) ?
C17 C12 C13 C14 . . . . -1.1(3) ?
C17 C12 C13 H13 . . . . 179.8 ?
C9 C12 C13 C14 . . . . 178.94(19) ?
C9 C12 C13 H13 . . . . -.1 ?
C13 C12 C17 N2 . . . . 178.68(18) ?
C13 C12 C17 C16 . . . . .8(3) ?
C9 C12 C17 N2 . . . . -1.4(3) ?
C9 C12 C17 C16 . . . . -179.31(18) ?
C13 C12 C9 N1 . . . . 153.18(18) ?
C13 C12 C9 C8 . . . . 29.9(2) ?
C13 C12 C9 C27 . . . . -89.3(2) ?
C17 C12 C9 N1 . . . . -26.7(2) ?
C17 C12 C9 C8 . . . . -150.07(17) ?
C17 C12 C9 C27 . . . . 90.7(2) ?
C12 C13 C14 Cl . . . . -178.23(16) ?
C12 C13 C14 C15 . . . . .7(3) ?
H13 C13 C14 Cl . . . . .8 ?
H13 C13 C14 C15 . . . . 179.7 ?
Cl C14 C15 C16 . . . . 179.08(18) ?
Cl C14 C15 H15 . . . . -3.5 ?
C13 C14 C15 C16 . . . . .2(3) ?
C13 C14 C15 H15 . . . . 177.6 ?
N2 C17 C16 C15 . . . . -177.8(2) ?
N2 C17 C16 H16 . . . . 1.8 ?
C12 C17 C16 C15 . . . . .1(3) ?
C12 C17 C16 H16 . . . . 179.7 ?
C9 C8 C7 C11 . . . . -28.8(3) ?
C9 C8 C7 C5 . . . . 157.20(17) ?
H8a C8 C7 C11 . . . . 93.1 ?
H8a C8 C7 C5 . . . . -80.8 ?
H8b C8 C7 C11 . . . . -149.63 ?
H8b C8 C7 C5 . . . . 36.4 ?
C7 C8 C9 N1 . . . . 36.7(2) ?
C7 C8 C9 C12 . . . . 158.05(16) ?
C7 C8 C9 C27 . . . . -82.7(2) ?
H8a C8 C9 N1 . . . . -84.9 ?
H8a C8 C9 C12 . . . . 36.4 ?
H8a C8 C9 C27 . . . . 155.67 ?
H8b C8 C9 N1 . . . . 157.17 ?
H8b C8 C9 C12 . . . . -81.5 ?
H8b C8 C9 C27 . . . . 37.8 ?
N1 C10 C11 C7 . . . . 20.5(3) ?
N1 C10 C11 H11 . . . . -160.1 ?
O2 C10 C11 C7 . . . . -157.3(2) ?
O2 C10 C11 H11 . . . . 22.1 ?
C5 C6 C1 C2 . . . . .3(4) ?
C5 C6 C1 O1 . . . . -179.2(2) ?
H6 C6 C1 C2 . . . . 179.8 ?
H6 C6 C1 O1 . . . . .3 ?
C1 C6 C5 C7 . . . . 176.3(2) ?
C1 C6 C5 C4 . . . . -1.6(3) ?
H6 C6 C5 C7 . . . . -3.2 ?
H6 C6 C5 C4 . . . . 179.0 ?
C8 C7 C11 C10 . . . . -.5(3) ?
C8 C7 C11 H11 . . . . -179.91 ?
C5 C7 C11 C10 . . . . 173.12(19) ?
C5 C7 C11 H11 . . . . -6.3 ?
C8 C7 C5 C6 . . . . 19.6(3) ?
C8 C7 C5 C4 . . . . -162.6(2) ?
C11 C7 C5 C6 . . . . -154.0(2) ?
C11 C7 C5 C4 . . . . 23.8(3) ?
N1 C9 C27 F3 . . . . 54.3(2) ?
N1 C9 C27 F1 . . . . -66.3(2) ?
N1 C9 C27 F2 . . . . 173.48(17) ?
C12 C9 C27 F3 . . . . -63.3(2) ?
C12 C9 C27 F1 . . . . 176.09(17) ?
C12 C9 C27 F2 . . . . 55.8(2) ?
C8 C9 C27 F3 . . . . 176.01(17) ?
C8 C9 C27 F1 . . . . 55.4(2) ?
C8 C9 C27 F2 . . . . -64.8(2) ?
C6 C1 C2 C3 . . . . .9(4) ?
C6 C1 C2 H2 . . . . -178.1 ?
O1 C1 C2 C3 . . . . -179.6(3) ?
O1 C1 C2 H2 . . . . 1.4 ?
C6 C1 O1 C28 . . . . -177.8(2) ?
C2 C1 O1 C28 . . . . 2.7(4) ?
C6 C5 C4 C3 . . . . 1.6(4) ?
C6 C5 C4 H4 . . . . 180.0 ?
C7 C5 C4 C3 . . . . -176.2(3) ?
C7 C5 C4 H4 . . . . 2.1 ?
C14 C15 C16 C17 . . . . -.5(3) ?
C14 C15 C16 H16 . . . . 179.8 ?
H15 C15 C16 C17 . . . . -178.0 ?
H15 C15 C16 H16 . . . . 2.4 ?
C5 C4 C3 C2 . . . . -.5(5) ?
C5 C4 C3 H3 . . . . -176.8 ?
H4 C4 C3 C2 . . . . -178.8 ?
H4 C4 C3 H3 . . . . 4.9 ?
H28a C28 O1 C1 . . . . -118.2 ?
H28b C28 O1 C1 . . . . 122.0 ?
H28c C28 O1 C1 . . . . 1.9 ?
C1 C2 C3 C4 . . . . -.8(5) ?
C1 C2 C3 H3 . . . . 175.4 ?
H2 C2 C3 C4 . . . . 178.1 ?
H2 C2 C3 H3 . . . . -5.7 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H8a H8b 1.55129 . . ?
H26b H26c 1.55132 . . ?
H28b H28c 1.55132 . . ?
H28a H28c 1.55135 . . ?
H26a H26b 1.55136 . . ?
H26a H26c 1.55137 . . ?
H28a H28b 1.55142 . . ?
H19a H19b 1.55142 . . ?
H2 H28c 1.80682 . . ?
H21 H26b 1.94449 . . ?
O4 H26b 1.948 . . ?
O4 H26a 1.953 . . ?
O4 H26c 1.955 . . ?
O1 H28a 1.9740 . . ?
O1 H28b 1.9750 . . ?
N2 H19a 1.9759 . . ?
N2 H19b 1.9783 . . ?
O1 H28c 1.978 . . ?
C7 H11 1.989 . . ?
C7 H8a 2.008 . . ?
C7 H8b 2.009 . . ?
C5 H6 2.015 . . ?
C25 H19b 2.018 . . ?
C25 H19a 2.020 . . ?
C4 H3 2.026 . . ?
C25 H20 2.029 . . ?
C14 H15 2.030 . . ?
C14 H13 2.031 . . ?
C24 H23 2.032 . . ?
C15 H16 2.032 . . ?
C1 H2 2.032 . . ?
C22 H23 2.034 . . ?
C2 H3 2.034 . . ?
C23 H24 2.036 . . ?
C22 H21 2.038 . . ?
C9 H8a 2.0386 . . ?
C17 H16 2.040 . . ?
C9 H8b 2.040 . . ?
C25 H24 2.042 . . ?
C1 H6 2.044 . . ?
C3 H2 2.045 . . ?
C21 H20 2.045 . . ?
C20 H21 2.050 . . ?
C12 H13 2.052 . . ?
C16 H15 2.052 . . ?
C5 H4 2.057 . . ?
C3 H4 2.063 . . ?
C10 H11 2.094 . . ?
F3 F2 2.133(2) . . ?
F3 F1 2.134(2) . . ?
F1 F2 2.138(2) . . ?
H4 H11 2.14796 . . ?
H6 H8b 2.24635 . . ?
N2 O3 2.262(3) . . ?
O3 H19b 2.2761 . . ?
N1 O2 2.281(2) . . ?
N1 O3 2.303(2) . . ?
H19a H16 2.30566 . . ?
C23 O4 2.329(3) . . ?
H23 H24 2.32922 . . ?
C11 O2 2.332(3) . . ?
C6 O1 2.338(3) . . ?
H13 H8b 2.33783 . . ?
H3 H4 2.33908 . . ?
H16 H15 2.35393 . . ?
H21 H20 2.35418 . . ?
N2 N1 2.359(2) . . ?
H2 H3 2.36140 . . ?
C22 C26 2.367(4) . . ?
C20 C24 2.370(3) . . ?
H13 H8a 2.37059 . . ?
C1 C3 2.371(4) . . ?
C14 C16 2.371(3) . . ?
C6 C4 2.374(4) . . ?
C2 H28c 2.378 . . ?
C21 C23 2.380(4) . . ?
C9 F2 2.381(2) . . ?
C12 C14 2.391(3) . . ?
C9 F1 2.392(2) . . ?
C20 C22 2.393(3) . . ?
C22 C24 2.393(3) . . ?
C6 C2 2.394(4) . . ?
C9 F3 2.397(2) . . ?
C1 C28 2.398(4) . . ?
C13 C15 2.400(3) . . ?
C4 C2 2.402(4) . . ?
C25 C23 2.404(3) . . ?
C5 C3 2.407(4) . . ?
C17 C15 2.407(3) . . ?
C13 C17 2.407(3) . . ?
C19 C18 2.408(3) . . ?
C12 C16 2.408(3) . . ?
C25 C21 2.411(3) . . ?
C18 H19b 2.416 . . ?
N2 C16 2.427(3) . . ?
N2 C12 2.428(3) . . ?
C10 C18 2.429(3) . . ?
N1 C12 2.430(3) . . ?
C17 C18 2.430(3) . . ?
C21 O4 2.430(3) . . ?
C1 H28c 2.431 . . ?
C1 C5 2.431(3) . . ?
C8 C11 2.433(3) . . ?
C2 O1 2.436(4) . . ?
N1 C11 2.438(3) . . ?
N1 C27 2.447(3) . . ?
H24 H19a 2.45061 . . ?
C10 C7 2.461(3) . . ?
F2 H8b 2.4663 . . ?
H6 H8a 2.46903 . . ?
C19 C17 2.478(3) . . ?
O1 H6 2.4851 . . ?
N1 C8 2.486(3) . . ?
C11 C5 2.487(3) . . ?
C19 C24 2.487(3) . . ?
H16 H26c 2.48774 . '3 455' ?
O4 H23 2.488 . . ?
C21 H26b 2.489 . . ?
C6 C7 2.490(3) . . ?
C22 H26b 2.493 . . ?
C12 C27 2.493(3) . . ?
C8 C27 2.496(3) . . ?
C27 H8b 2.497 . . ?
C18 C9 2.500(3) . . ?
C7 C4 2.503(4) . . ?
C12 C8 2.511(3) . . ?
C25 N2 2.512(3) . . ?
C17 C9 2.518(3) . . ?
C10 C9 2.524(3) . . ?
C26 H21 2.524 . . ?
O3 H28c 2.5254 . '2 764' ?
O2 H26a 2.5293 . 3 ?
C12 H8a 2.530 . . ?
C19 H16 2.537 . . ?
C28 H2 2.539 . . ?
C19 C20 2.542(3) . . ?
C13 C9 2.547(3) . . ?
C8 C5 2.560(3) . . ?
C25 H16 2.563 . . ?
C7 C9 2.565(3) . . ?
C8 H6 2.575 . . ?
O2 H11 2.5785 . . ?
C8 H13 2.585 . . ?
C17 H19a 2.585 . . ?
C24 H19a 2.594 . . ?
N2 H20 2.5966 . . ?
N2 H16 2.6065 . . ?
H19b H6 2.60824 . '4 755' ?
C5 H8b 2.611 . . ?
H23 H21 2.61475 . '3 455' ?
C19 H24 2.627 . . ?
C7 H6 2.638 . . ?
O4 H21 2.650 . . ?
C5 H11 2.651 . . ?
O1 H2 2.653 . . ?
C7 H4 2.665 . . ?
C4 H11 2.668 . . ?
C13 H8a 2.672 . . ?
Cl H19a 2.6750 . '4 645' ?
O2 O3 2.687(3) . . ?
Cl C13 2.689(2) . . ?
Cl C15 2.690(3) . . ?
C16 H19a 2.693 . . ?
H23 H8b 2.69451 . '2 664' ?
C6 H8b 2.696 . . ?
C11 H4 2.700 . . ?
F3 H8a 2.7014 . '4 755' ?
C19 H20 2.704 . . ?
H24 H28a 2.70515 . '4 755' ?
C19 O3 2.708(3) . . ?
C9 H13 2.7209 . . ?
C6 C3 2.729(4) . . ?
N1 C17 2.739(3) . . ?
C18 O2 2.742(3) . . ?
C20 C23 2.744(3) . . ?
C22 H26c 2.745 . . ?
C24 C21 2.752(3) . . ?
C14 C17 2.756(3) . . ?
C13 C16 2.762(3) . . ?
H21 H26c 2.76310 . . ?
C22 H3 2.772 . '2 764' ?
O1 H24 2.773 . '2 665' ?
C1 C4 2.775(4) . . ?
C18 F3 2.775(2) . . ?
Cl H15 2.7818 . . ?
Cl H13 2.7829 . . ?
C12 C15 2.788(3) . . ?
C10 O3 2.789(3) . . ?
C25 C22 2.790(3) . . ?
N1 F3 2.792(2) . . ?
C5 C2 2.798(4) . . ?
C24 H19b 2.802 . . ?
F1 H8b 2.8038 . . ?
C21 H3 2.811 . '2 764' ?
C21 C26 2.812(4) . . ?
H23 H6 2.81564 . '2 664' ?
H24 H19b 2.81639 . . ?
C12 F2 2.819(2) . . ?
C8 F1 2.835(2) . . ?
O3 H6 2.8356 . '4 755' ?
N2 C9 2.836(3) . . ?
C6 H19b 2.839 . '4 745' ?
C8 C10 2.840(3) . . ?
C12 H8b 2.841 . . ?
O1 H19b 2.8461 . '4 745' ?
C28 C2 2.847(5) . . ?
N1 H8a 2.8491 . . ?
C12 C18 2.856(3) . . ?
C11 H8a 2.860 . . ?
N1 C7 2.860(3) . . ?
C19 C16 2.865(3) . . ?
C9 C11 2.867(3) . . ?
C23 H21 2.870 . '3 455' ?
F2 H15 2.8722 . '4 655' ?
C13 C8 2.892(3) . . ?
C5 H8a 2.893 . . ?
C13 H8b 2.893 . . ?
O3 H8a 2.8962 . '4 755' ?
N1 F1 2.899(2) . . ?
C8 F2 2.906(2) . . ?
C12 F3 2.909(2) . . ?
C20 N2 2.928(3) . . ?
C8 C6 2.940(3) . . ?
C24 H28a 2.940 . '4 755' ?
H24 H28b 2.95064 . '2 664' ?
F2 O4 2.953(2) . '2 665' ?
F2 H13 2.9609 . . ?
F3 H15 2.9666 . '4 655' ?
C7 F1 2.971(2) . . ?
N2 F3 2.972(2) . . ?
C11 C4 2.978(4) . . ?
C1 H19b 2.978 . '4 745' ?
C20 H16 3.004 . . ?
C1 H28a 3.006 . . ?
H15 H26c 3.00622 . '3 455' ?
C6 H8a 3.008 . . ?
C6 H23 3.018 . '2 665' ?
C1 H28b 3.027 . . ?
C20 H19b 3.031 . . ?
H15 H4 3.06061 . '4 745' ?
C18 H20 3.061 . . ?
C18 H19a 3.072 . . ?
C21 H26c 3.078 . . ?
Cl H28b 3.0882 . '3 456' ?
H23 H26b 3.08906 . '3 455' ?
C18 C27 3.093(3) . . ?
O4 H20 3.100 . '3 455' ?
H2 H28a 3.10048 . . ?
C13 F2 3.102(3) . . ?
H3 H26c 3.12384 . '2 765' ?
C23 H26b 3.128 . '3 455' ?
F1 H20 3.1291 . '4 755' ?
H28c H26a 3.12993 . '4 755' ?
O4 H21 3.136 . '3 455' ?
H24 H26b 3.14574 . '3 455' ?
C17 H20 3.148 . . ?
C22 H26a 3.151 . . ?
C11 H8b 3.151 . . ?
C23 H3 3.156 . '2 764' ?
H21 H3 3.15702 . '2 764' ?
C10 H8a 3.165 . . ?
C17 F3 3.167(2) . . ?
C22 H21 3.176 . '3 455' ?
H20 H19b 3.17600 . . ?
C2 H26b 3.176 . '4 755' ?
H13 H28a 3.17732 . '3 456' ?
H20 H16 3.18373 . . ?
C24 H26b 3.185 . '3 455' ?
C11 F1 3.194(3) . . ?
H2 H28b 3.19853 . . ?
O2 H15 3.200 . '1 655' ?
C24 H16 3.205 . . ?
C25 C16 3.209(3) . . ?
C20 H19a 3.211 . . ?
H16 H26a 3.21217 . '3 455' ?
C28 O3 3.223(4) . '2 765' ?
C20 H3 3.224 . '2 764' ?
C17 H19b 3.228 . . ?
H28b H26a 3.22912 . '4 755' ?
C14 H11 3.232 . '1 455' ?
C1 H26b 3.234 . '4 755' ?
C4 H6 3.236 . . ?
C14 H16 3.239 . . ?
C24 H20 3.239 . . ?
C26 H16 3.242 . 3 ?
C20 H24 3.246 . . ?
C21 H23 3.247 . . ?
C1 H3 3.250 . . ?
F2 H26c 3.2510 . '2 665' ?
C2 H6 3.251 . . ?
C23 H21 3.253 . . ?
H19a H28b 3.25389 . '2 664' ?
C6 H4 3.255 . . ?
C16 H26c 3.255 . '3 455' ?
C7 C27 3.258(3) . . ?
H23 H28a 3.25846 . '4 755' ?
C13 H15 3.259 . . ?
H15 H11 3.25951 . '4 745' ?
N1 H8b 3.2601 . . ?
C25 C17 3.261(3) . . ?
C22 H24 3.262 . . ?
C22 H20 3.262 . . ?
C15 H13 3.263 . . ?
C25 H23 3.264 . . ?
C6 H2 3.268 . . ?
C5 H3 3.268 . . ?
O3 H28b 3.2724 . '2 764' ?
C23 H28a 3.274 . '4 755' ?
C15 H11 3.275 . '1 455' ?
C12 H16 3.277 . . ?
C27 H8a 3.280 . . ?
C25 H21 3.280 . . ?
C17 H15 3.280 . . ?
C17 H13 3.282 . . ?
C2 H4 3.282 . . ?
C4 H2 3.282 . . ?
N1 H11 3.2837 . . ?
O4 H3 3.307 . '2 764' ?
H2 H26a 3.30788 . '4 755' ?
F1 H8a 3.3090 . '4 755' ?
O2 H28b 3.3102 . '2 764' ?
C28 H24 3.310 . '4 745' ?
H2 H26b 3.31048 . '4 755' ?
C17 C27 3.311(3) . . ?
O1 H2 3.312 . '3 456' ?
C8 H11 3.313 . . ?
O3 H2 3.3205 . '2 764' ?
H19b H2 3.32193 . '2 764' ?
H6 H28a 3.32246 . '3 456' ?
C13 C27 3.328(3) . . ?
H13 H28b 3.33149 . '3 456' ?
Cl F3 3.3330(16) . '4 645' ?
H20 H26a 3.33792 . 3 ?
F3 O3 3.351(2) . . ?
C10 F1 3.359(3) . . ?
C18 H8a 3.365 . '4 755' ?
C28 H24 3.366 . '2 665' ?
H24 H6 3.36900 . '2 664' ?
C15 H11 3.371 . '4 745' ?
C20 H2 3.387 . '2 764' ?
O3 H28a 3.3906 . '2 764' ?
H21 H26a 3.39099 . . ?
O1 H24 3.391 . '4 745' ?
C8 F3 3.395(2) . '4 745' ?
C27 H13 3.395 . . ?
C26 O2 3.401(4) . '3 455' ?
H3 H28a 3.40615 . '3 556' ?
C1 H24 3.408 . '2 665' ?
C10 C27 3.409(3) . . ?
H6 H28c 3.41055 . '3 456' ?
C16 H20 3.417 . . ?
C25 C18 3.418(3) . . ?
Cl O2 3.418(2) . '4 745' ?
C7 F3 3.423(2) . '4 745' ?
C15 H4 3.425 . '4 745' ?
C11 F3 3.447(2) . '4 745' ?
H24 H28c 3.44870 . '4 755' ?
N2 C27 3.449(3) . . ?
C15 O2 3.449(3) . '1 455' ?
C14 H11 3.451 . '4 745' ?
H15 H11 3.45231 . '1 455' ?
O3 H13 3.4530 . '4 755' ?
C26 F2 3.454(4) . '2 664' ?
O2 H16 3.4542 . '1 655' ?
O3 H19a 3.456 . . ?
C2 H28a 3.459 . . ?
C25 H2 3.459 . '2 764' ?
O3 H20 3.4626 . . ?
H20 H2 3.46993 . '2 764' ?
C10 F3 3.476(2) . '4 745' ?
H20 H19a 3.47691 . . ?
Cl C19 3.479(2) . '4 645' ?
F2 H23 3.4806 . '2 665' ?
C12 F1 3.486(2) . '4 745' ?
H24 H16 3.48830 . . ?
C15 H26c 3.489 . '3 455' ?
O2 H26c 3.4892 . 3 ?
H19b H16 3.48997 . . ?
C20 C16 3.499(3) . . ?
F2 H26a 3.4997 . '2 665' ?
C24 H26c 3.500 . '3 455' ?
C19 H6 3.508 . '4 755' ?
C20 C17 3.509(3) . . ?
C27 H15 3.515 . '4 655' ?
H28c H26b 3.51595 . '4 755' ?
C17 F1 3.516(2) . '4 745' ?
C2 H28b 3.519 . . ?
C7 O2 3.525(3) . . ?
C1 H23 3.530 . '2 665' ?
C9 O3 3.538(3) . . ?
C27 H8a 3.541 . '4 755' ?
H16 H26b 3.54249 . '3 455' ?
C24 H3 3.543 . '2 764' ?
C17 O3 3.544(3) . . ?
C28 H26a 3.546 . '4 755' ?
C21 H23 3.548 . 3 ?
H2 H28a 3.54865 . '3 556' ?
C23 H8b 3.550 . '2 664' ?
C5 H23 3.552 . '2 665' ?
H15 H26a 3.55238 . '3 455' ?
C10 H26a 3.557 . 3 ?
O1 H26b 3.560 . '4 755' ?
H16 H4 3.57364 . '4 745' ?
H19b H28c 3.57782 . '2 764' ?
N1 F1 3.581(2) . '4 745' ?
F2 H4 3.5822 . '1 455' ?
N2 C10 3.583(3) . . ?
O3 H26a 3.5862 . 3 ?
H28b H26b 3.58793 . '4 755' ?
C25 H3 3.589 . '2 764' ?
C11 C27 3.590(3) . . ?
F2 H8a 3.5989 . . ?
C23 C26 3.600(4) . . ?
O2 H28c 3.6017 . '2 764' ?
C23 H6 3.605 . '2 664' ?
C24 O4 3.606(3) . . ?
Cl H11 3.6080 . '1 455' ?
C18 H28c 3.611 . '2 764' ?
C20 C18 3.612(3) . . ?
C8 H23 3.612 . '2 665' ?
C16 O2 3.615(3) . '1 455' ?
C2 H26a 3.616 . '4 755' ?
C6 O3 3.618(3) . '4 745' ?
C26 H3 3.619 . '2 764' ?
C9 O2 3.621(3) . . ?
C5 O1 3.622(3) . . ?
Cl H11 3.6229 . '4 745' ?
C25 O3 3.626(3) . . ?
H23 H3 3.62677 . '2 764' ?
N1 F2 3.627(2) . . ?
C11 H15 3.641 . '1 655' ?
C28 H13 3.642 . '3 556' ?
C6 H24 3.643 . '2 665' ?
C3 H28a 3.646 . '3 556' ?
C19 O1 3.651(3) . '4 755' ?
C23 H26c 3.652 . '3 455' ?
C24 O1 3.653(3) . '2 664' ?
C3 O1 3.654(4) . . ?
C21 C3 3.654(4) . '2 764' ?
C26 H2 3.656 . '4 745' ?
C6 C28 3.657(4) . . ?
C18 H6 3.660 . '4 755' ?
C20 O4 3.664(3) . 3 ?
Cl C5 3.666(2) . '1 455' ?
C10 H15 3.667 . '1 655' ?
C21 O4 3.668(3) . 3 ?
C12 C10 3.670(3) . . ?
C20 O4 3.675(3) . . ?
C19 C6 3.675(3) . '4 755' ?
C18 C16 3.676(3) . . ?
C24 C28 3.678(4) . '4 755' ?
Cl H19b 3.6782 . '4 645' ?
C12 F1 3.682(2) . . ?
C25 H28a 3.682 . '4 755' ?
C3 H6 3.682 . . ?
C6 C11 3.687(3) . . ?
C8 F3 3.692(2) . . ?
N2 C13 3.692(3) . . ?
N2 C15 3.693(3) . . ?
C6 H3 3.695 . . ?
C3 H26b 3.696 . '4 755' ?
Cl C4 3.698(3) . '1 455' ?
C16 H4 3.698 . '4 745' ?
C19 N1 3.699(3) . . ?
C26 H15 3.699 . 3 ?
C10 H8b 3.701 . . ?
N1 C13 3.701(3) . . ?
C20 H23 3.701 . . ?
C18 F1 3.702(3) . . ?
C24 H21 3.704 . '3 455' ?
C21 H26a 3.706 . . ?
C23 H20 3.707 . . ?
C6 H19a 3.707 . '4 745' ?
C3 H28c 3.712 . . ?
C11 C15 3.712(3) . '1 655' ?
C26 H20 3.713 . '3 455' ?
C24 H21 3.717 . . ?
C1 H24 3.717 . '4 745' ?
C21 H24 3.719 . . ?
C13 H16 3.723 . . ?
C8 O3 3.723(3) . '4 745' ?
C16 H13 3.724 . . ?
C24 O1 3.726(3) . '4 755' ?
C18 C11 3.729(3) . . ?
C17 H8a 3.733 . . ?
C19 C12 3.736(3) . . ?
C22 C3 3.737(4) . '2 764' ?
C26 C2 3.737(5) . '4 745' ?
C15 F3 3.739(3) . '4 645' ?
C1 H19a 3.739 . '4 745' ?
O1 H28c 3.742 . '3 456' ?
C12 H15 3.747 . . ?
C1 H4 3.750 . . ?
C5 H19b 3.751(2) . '4 745' ?
C24 C26 3.752(5) . '3 455' ?
C28 H26b 3.752 . '4 755' ?
C24 N2 3.756(3) . . ?
C17 C8 3.756(3) . . ?
C26 H24 3.756 . 3 ?
C2 H28a 3.758 . '3 556' ?
C13 H11 3.762 . '1 455' ?
C26 H28c 3.762 . '4 745' ?
F1 H8a 3.7626 . . ?
C19 C1 3.763(3) . '4 755' ?
O1 H23 3.763 . '2 665' ?
C5 H2 3.766 . . ?
C19 C23 3.769(3) . . ?
C7 C3 3.769(4) . . ?
F3 H19a 3.7711 . . ?
C25 H26c 3.772 . '3 455' ?
C3 H26c 3.773 . '2 765' ?
O3 H8b 3.7795 . '4 755' ?
F1 H11 3.7833 . . ?
C24 H28b 3.785 . '2 664' ?
C21 C23 3.788(4) . 3 ?
C16 H19b 3.789 . . ?
C7 C1 3.790(3) . . ?
C9 C16 3.793(3) . . ?
F3 H8b 3.7935 . . ?
Cl N2 3.794(2) . '4 645' ?
C28 H2 3.795 . '3 456' ?
F1 O4 3.795(3) . '2 665' ?
C14 C9 3.800(3) . . ?
C19 F3 3.807(3) . . ?
N1 H8a 3.8071 . '4 755' ?
C22 F2 3.811(2) . '2 664' ?
C14 C11 3.812(3) . '1 455' ?
C8 C18 3.812(3) . . ?
C9 H11 3.812 . . ?
C19 C21 3.814(3) . . ?
C17 F2 3.814(2) . . ?
F3 O2 3.816(2) . '4 755' ?
C6 H28c 3.819 . . ?
N1 H19b 3.8253 . . ?
C4 H26c 3.826 . '2 765' ?
F3 H19b 3.8270 . . ?
C28 H6 3.827 . '3 556' ?
C6 H26b 3.827 . '4 755' ?
C19 H2 3.828 . '2 764' ?
C2 O1 3.829(4) . '3 556' ?
C8 C4 3.830(4) . . ?
C15 F2 3.832(3) . '4 645' ?
C16 H11 3.834 . '1 455' ?
C26 H28b 3.835 . '4 745' ?
C23 C26 3.836(5) . '3 455' ?
C12 H19a 3.838 . . ?
N1 F3 3.838(2) . '4 745' ?
C10 C5 3.840(3) . . ?
C23 C6 3.840(3) . '2 664' ?
C10 F1 3.846(3) . '4 745' ?
C18 H26a 3.847 . 3 ?
C23 H26b 3.847 . . ?
C20 H26b 3.847 . . ?
N1 H20 3.8495 . . ?
C12 C7 3.850(3) . . ?
Cl C17 3.850(2) . '4 645' ?
C28 H19b 3.852 . '4 745' ?
C14 C11 3.865(3) . '4 745' ?
C26 H23 3.865 . . ?
C14 O2 3.866(3) . '4 745' ?
C4 H21 3.866 . '4 755' ?
C27 O3 3.867(3) . . ?
C9 F1 3.867(2) . '4 745' ?
C24 H6 3.876 . '2 664' ?
C5 F1 3.877(3) . . ?
Cl H4 3.8813 . '1 455' ?
C2 H28b 3.882 . '3 556' ?
C25 O1 3.886(3) . '4 755' ?
C9 C5 3.888(3) . . ?
C21 H16 3.890 . . ?
C22 H26b 3.891 . '3 455' ?
C21 H2 3.892 . '2 764' ?
C5 H21 3.893 . '4 755' ?
C7 F2 3.895(3) . . ?
C14 H4 3.895 . '1 455' ?
O1 H19a 3.8955 . '4 745' ?
C20 O3 3.897(3) . . ?
C4 H8b 3.897 . . ?
Cl C11 3.898(2) . '1 455' ?
C13 H4 3.899 . '1 455' ?
N2 F1 3.902(2) . '4 745' ?
C20 C3 3.903(4) . '2 764' ?
C22 C21 3.904(4) . '3 455' ?
C14 H8a 3.905 . . ?
C3 H21 3.909 . '2 765' ?
C10 F3 3.910(3) . . ?
C16 H26a 3.910 . '3 455' ?
C28 H6 3.911 . . ?
C14 C10 3.913(3) . '4 745' ?
C13 F1 3.914(3) . '4 745' ?
C28 O2 3.914(4) . '2 765' ?
C11 H6 3.918 . . ?
C1 H26a 3.919 . '4 755' ?
C13 F3 3.920(2) . . ?
C23 H26c 3.921 . . ?
C3 H21 3.922 . '4 755' ?
C6 H21 3.927 . '4 755' ?
C11 C15 3.933(3) . '4 755' ?
C26 H23 3.936 . 3 ?
C23 H19a 3.937 . . ?
C10 C15 3.942(3) . '1 655' ?
N2 O2 3.945(3) . . ?
C18 H16 3.946 . . ?
F3 H11 3.9477 . '4 755' ?
Cl C28 3.950(3) . '3 456' ?
O1 H26a 3.9509 . '4 755' ?
Cl C16 3.956(2) . '4 645' ?
Cl H16 3.9573 . '4 645' ?
C15 H19a 3.958 . . ?
C27 O4 3.962(3) . '2 665' ?
C23 F2 3.962(3) . '2 664' ?
C6 H11 3.962 . . ?
C20 C2 3.963(4) . '2 764' ?
C2 H24 3.968 . '4 745' ?
C2 H19b 3.970 . '4 745' ?
Cl C16 3.970(2) . . ?
Cl C7 3.972(2) . '1 455' ?
F2 H3 3.9734 . '1 455' ?
C8 F1 3.974(2) . '4 745' ?
Cl C10 3.974(2) . '4 745' ?
C20 F1 3.976(3) . '4 745' ?
C16 F1 3.980(3) . '4 745' ?
O2 H26b 3.9799 . 3 ?
C3 H11 3.981 . . ?
O4 H8b 3.981 . '2 664' ?
C26 C1 3.983(4) . '4 745' ?
C7 H23 3.986 . '2 665' ?
Cl C12 3.986(2) . . ?
C13 O3 3.991(3) . '4 745' ?
C24 H2 3.995 . '2 764' ?
C1 H21 3.997 . '4 755' ?
C25 H26b 3.998 . '3 455' ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1120

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              29
_reflns_number_observed          ?
_reflns_d_resolution_high        .835
_reflns_d_resolution_low         12.297

_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      296
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .042
_refine_ls_wR_factor_all         .042
_refine_ls_goodness_of_fit_all   .987
_refine_ls_shift/su_mean         .


#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
