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

data_2016jrh0001
_audit_creation_date              2016-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C18 H20 F6 K2 N4 O10 S2'
_chemical_formula_sum             'C18 H20 F6 K2 N4 O10 S2'
_chemical_formula_weight          708.70
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C21 H26 N2 O5 F3 S1 K1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K' 'K' 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 '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                    9.22908(18)
_cell_length_b                    7.25364(12)
_cell_length_c                    38.9707(9)
_cell_angle_alpha                 90
_cell_angle_beta                  95.7583(19)
_cell_angle_gamma                 90
_cell_volume                      2595.70(9)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     9615
_cell_measurement_temperature     100.00(10)
_cell_measurement_theta_max       72.7750
_cell_measurement_theta_min       4.5590
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     5.716
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.74227
_exptl_absorpt_correction_type    multi-scan
_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_crystal_colour             'clear colourless'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.813
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1440
_exptl_crystal_size_max           0.061
_exptl_crystal_size_mid           0.056
_exptl_crystal_size_min           0.019
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0551
_diffrn_reflns_av_unetI/netI      0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_l_max        46
_diffrn_reflns_limit_l_min        -46
_diffrn_reflns_number             23171
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          68.251
_diffrn_reflns_theta_min          6.516
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  5.2887
_diffrn_detector_type             AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00   14.93    --  -40.37 -38.00-120.00   99
  2  ω    -65.00  34.00   1.00   14.93    --  -40.37  38.00   0.00   99
  3  ω   -115.00 -16.00   1.00   14.93    --  -40.37 -38.00-180.00   99
  4  ω   -113.00 -67.00   1.00   14.93    --  -40.37-134.00 -12.00   46
  5  ω      1.00  81.00   1.00   14.93    --   40.37 -99.00-150.00   80
  6  ω      1.00  81.00   1.00   14.93    --   40.37 -99.00  60.00   80
  7  ω     33.00 134.00   1.00   55.94    --  105.19 -61.00 -90.00  101
  8  ω     57.00 151.00   1.00   55.94    --  105.19 178.00-180.00   94
  9  ω     29.00 116.00   1.00   55.94    --  105.19-111.00 150.00   87
 10  ω     76.00 177.00   1.00   55.94    --  105.19  61.00 -90.00  101
 11  ω     29.00 116.00   1.00   55.94    --  105.19-111.00 -30.00   87
 12  ω    100.00 178.00   1.00   55.94    --  105.19 111.00-180.00   78
 13  ω     29.00 133.00   1.00   55.94    --  105.19 -30.00  30.00  104
 14  ω     29.00 133.00   1.00   55.94    --  105.19 -30.00 120.00  104
 15  ω     29.00 138.00   1.00   55.94    --  105.19 -77.00 150.00  109
 16  ω     24.00 158.00   1.00   55.94    --  105.19 -15.00-120.00  134
 17  ω   -113.00 -62.00   1.00   14.93    --  -40.37 -57.00  90.00   51
 18  ω   -113.00 -12.00   1.00   14.93    --  -40.37 -57.00   0.00  101
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0239266000
_diffrn_orient_matrix_UB_12       0.0767642000
_diffrn_orient_matrix_UB_13       0.0369902000
_diffrn_orient_matrix_UB_21       -0.0107109000
_diffrn_orient_matrix_UB_22       -0.1966380000
_diffrn_orient_matrix_UB_23       0.0145020000
_diffrn_orient_matrix_UB_31       0.1656667000
_diffrn_orient_matrix_UB_32       -0.0238327000
_diffrn_orient_matrix_UB_33       -0.0003706000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4173
_reflns_number_total              4737
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.638
_refine_diff_density_min          -0.517
_refine_diff_density_rms          0.075
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.103
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      395
_refine_ls_number_reflns          4737
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0479
_refine_ls_R_factor_gt            0.0418
_refine_ls_restrained_S_all       1.103
_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)+(0.0393P)²+3.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1007
_refine_ls_wR_factor_ref          0.1040
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9C,H9D), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N1(H1), N3(H3), C13(H13), C7(H7), C3(H3A), C4(H4A), C12(H12),
 C16(H16), C6(H6), C15(H15)
;
_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
 K1 K 0.68972(6) -0.13511(8) 0.48464(2) 0.01844(15) Uani 1 1 d . . . . .
 K2 K 0.16449(7) 0.59423(9) 0.48631(2) 0.02326(16) Uani 1 1 d . . . . .
 S1 S 0.52439(7) 0.33922(9) 0.45917(2) 0.01554(16) Uani 1 1 d . . . . .
 S2 S 0.03585(7) 0.10068(9) 0.44848(2) 0.01662(16) Uani 1 1 d . . . . .
 F6 F 0.3322(2) 1.2897(3) 0.30190(5) 0.0354(5) Uani 1 1 d . . . . .
 F2 F 0.7599(2) 1.2262(3) 0.26261(5) 0.0329(4) Uani 1 1 d . . . . .
 F3 F 0.8382(2) 1.3336(3) 0.31235(5) 0.0378(5) Uani 1 1 d . . . . .
 O3 O 0.5849(2) 0.2112(3) 0.48596(5) 0.0192(4) Uani 1 1 d . . . . .
 O1 O 0.7314(2) 0.5009(3) 0.38735(5) 0.0200(4) Uani 1 1 d . . . . .
 O7 O 0.1375(2) -0.0480(3) 0.45929(6) 0.0218(4) Uani 1 1 d . . . . .
 O6 O 0.0456(2) 0.2551(3) 0.47230(5) 0.0217(4) Uani 1 1 d . . . . .
 O4 O 0.3662(2) 0.3526(3) 0.45742(5) 0.0215(4) Uani 1 1 d . . . . .
 O8 O -0.1130(2) 0.0347(3) 0.44032(6) 0.0230(5) Uani 1 1 d . . . . .
 F1 F 0.6182(2) 1.3835(3) 0.29133(6) 0.0427(6) Uani 1 1 d . . . . .
 F4 F 0.1105(2) 1.3324(3) 0.28105(7) 0.0473(6) Uani 1 1 d . . . . .
 O2 O 0.5952(2) 0.5185(3) 0.46146(6) 0.0226(4) Uani 1 1 d . . . . .
 O5 O 0.2263(2) 0.4435(3) 0.37209(6) 0.0241(5) Uani 1 1 d . . . . .
 F5 F 0.2492(3) 1.1576(3) 0.25474(6) 0.0432(5) Uani 1 1 d . . . . .
 O10 O -0.1084(2) 0.6433(3) 0.45006(6) 0.0258(5) Uani 1 1 d . . . . .
 O9 O 0.4219(3) -0.1671(3) 0.43304(7) 0.0325(5) Uani 1 1 d . . . . .
 N2 N 0.5145(3) 0.3531(3) 0.39064(6) 0.0181(5) Uani 1 1 d . . . . .
 H2 H 0.4279 0.3363 0.3808 0.022 Uiso 1 1 calc R . . . .
 N4 N 0.0233(3) 0.3379(3) 0.39455(7) 0.0202(5) Uani 1 1 d . . . . .
 H4 H -0.0661 0.3583 0.3978 0.024 Uiso 1 1 calc R . . . .
 N1 N 0.5247(3) 0.6025(3) 0.35555(7) 0.0203(5) Uani 1 1 d . . . . .
 H1 H 0.4349 0.5766 0.3494 0.024 Uiso 1 1 calc R . . . .
 N3 N 0.0135(3) 0.6022(3) 0.36186(7) 0.0210(5) Uani 1 1 d . . . . .
 H3 H -0.0775 0.6050 0.3649 0.025 Uiso 1 1 calc R . . . .
 C13 C 0.1993(3) 0.8339(4) 0.35410(8) 0.0202(6) Uani 1 1 d . . . . .
 H13 H 0.2533 0.7938 0.3741 0.024 Uiso 1 1 calc R . . . .
 C8 C 0.5986(3) 0.4868(4) 0.37876(7) 0.0172(6) Uani 1 1 d . . . . .
 C17 C 0.0964(3) 0.4600(4) 0.37606(7) 0.0184(6) Uani 1 1 d . . . . .
 C5 C 0.5825(3) 0.7611(4) 0.34079(8) 0.0190(6) Uani 1 1 d . . . . .
 C14 C 0.0700(3) 0.7448(4) 0.34238(8) 0.0190(6) Uani 1 1 d . . . . .
 C11 C 0.1669(3) 1.0422(4) 0.30590(8) 0.0223(6) Uani 1 1 d . . . . .
 C7 C 0.5821(3) 0.9620(4) 0.29179(8) 0.0210(6) Uani 1 1 d . . . . .
 H7 H 0.5502 0.9901 0.2690 0.025 Uiso 1 1 calc R . . . .
 C9 C 0.5663(3) 0.2391(4) 0.41923(7) 0.0186(6) Uani 1 1 d . . . . .
 H9C H 0.6709 0.2238 0.4196 0.022 Uiso 1 1 calc R . . . .
 H9D H 0.5217 0.1182 0.4165 0.022 Uiso 1 1 calc R . . . .
 C18 C 0.0957(3) 0.1748(4) 0.40858(8) 0.0199(6) Uani 1 1 d . . . . .
 H18A H 0.1996 0.1985 0.4120 0.024 Uiso 1 1 calc R . . . .
 H18B H 0.0799 0.0757 0.3919 0.024 Uiso 1 1 calc R . . . .
 C2 C 0.6755(3) 1.0809(4) 0.31110(8) 0.0205(6) Uani 1 1 d . . . . .
 C3 C 0.7226(3) 1.0402(4) 0.34510(8) 0.0225(6) Uani 1 1 d . . . . .
 H3A H 0.7858 1.1202 0.3579 0.027 Uiso 1 1 calc R . . . .
 C4 C 0.6759(3) 0.8804(4) 0.36020(8) 0.0216(6) Uani 1 1 d . . . . .
 H4A H 0.7068 0.8534 0.3831 0.026 Uiso 1 1 calc R . . . .
 C12 C 0.2477(3) 0.9830(4) 0.33585(8) 0.0210(6) Uani 1 1 d . . . . .
 H12 H 0.3339 1.0427 0.3437 0.025 Uiso 1 1 calc R . . . .
 C1 C 0.7234(3) 1.2540(4) 0.29462(8) 0.0244(7) Uani 1 1 d . . . . .
 C16 C 0.0397(3) 0.9504(4) 0.29387(8) 0.0250(7) Uani 1 1 d . . . . .
 H16 H -0.0130 0.9890 0.2736 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.5366(3) 0.8010(4) 0.30667(8) 0.0213(6) Uani 1 1 d . . . . .
 H6 H 0.4753 0.7198 0.2937 0.026 Uiso 1 1 calc R . . . .
 C15 C -0.0091(3) 0.8020(4) 0.31189(8) 0.0233(6) Uani 1 1 d . . . . .
 H15 H -0.0942 0.7409 0.3037 0.028 Uiso 1 1 calc R . . . .
 C10 C 0.2154(3) 1.2047(5) 0.28634(9) 0.0279(7) Uani 1 1 d . . . . .
 H10A H -0.095(5) 0.740(7) 0.4424(12) 0.047(14) Uiso 1 1 d . . . . .
 H9A H 0.450(6) -0.293(9) 0.4392(15) 0.090(19) Uiso 1 1 d . . . . .
 H10B H -0.166(5) 0.592(7) 0.4324(13) 0.056(14) Uiso 1 1 d . . . . .
 H9B H 0.321(8) -0.131(10) 0.443(2) 0.13(3) 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
 K1 K2 3.7252(8) 3_656 ?
 K1 S1 3.4293(9) 3_656 ?
 K1 S2 3.4562(9) 3_656 ?
 K1 O3 2.694(2) . ?
 K1 O3 2.937(2) 3_656 ?
 K1 O7 2.895(2) 3_656 ?
 K1 O6 2.953(2) 3_656 ?
 K1 O4 2.844(2) 3_656 ?
 K1 O8 2.907(2) 1_655 ?
 K1 O2 2.781(2) 1_545 ?
 K1 O10 2.894(2) 1_645 ?
 K1 O9 3.035(3) . ?
 K1 H9A 2.92(6) . ?
 K2 K1 3.7252(8) 3_656 ?
 K2 K1 4.2636(8) 3_666 ?
 K2 K2 3.5881(13) 3_566 ?
 K2 S1 3.4303(9) 3_666 ?
 K2 O3 2.830(2) 3_666 ?
 K2 O7 2.802(2) 1_565 ?
 K2 O6 2.727(2) . ?
 K2 O6 2.861(2) 3_566 ?
 K2 O4 2.868(2) . ?
 K2 O2 2.971(2) 3_666 ?
 K2 O10 2.784(2) . ?
 K2 O10 3.105(3) 3_566 ?
 K2 H10A 3.00(5) . ?
 S1 K1 3.4291(9) 3_656 ?
 S1 K2 3.4302(9) 3_666 ?
 S1 O3 1.465(2) . ?
 S1 O4 1.458(2) . ?
 S1 O2 1.454(2) . ?
 S1 C9 1.795(3) . ?
 S2 K1 3.4562(9) 3_656 ?
 S2 O7 1.463(2) . ?
 S2 O6 1.451(2) . ?
 S2 O8 1.459(2) . ?
 S2 C18 1.785(3) . ?
 F6 C10 1.334(4) . ?
 F2 C1 1.340(4) . ?
 F3 C1 1.337(4) . ?
 O3 K1 2.937(2) 3_656 ?
 O3 K2 2.830(2) 3_666 ?
 O1 C8 1.242(3) . ?
 O7 K1 2.895(2) 3_656 ?
 O7 K2 2.803(2) 1_545 ?
 O6 K1 2.953(2) 3_656 ?
 O6 K2 2.860(2) 3_566 ?
 O4 K1 2.844(2) 3_656 ?
 O8 K1 2.907(2) 1_455 ?
 F1 C1 1.348(4) . ?
 F4 C10 1.341(4) . ?
 O2 K1 2.781(2) 1_565 ?
 O2 K2 2.970(2) 3_666 ?
 O5 C17 1.230(4) . ?
 F5 C10 1.345(4) . ?
 O10 K1 2.894(2) 1_465 ?
 O10 K2 3.105(3) 3_566 ?
 O10 H10A 0.78(5) . ?
 O10 H10B 0.91(5) . ?
 O9 H9A 0.98(7) . ?
 O9 H9B 1.08(8) . ?
 N2 H2 0.8600 . ?
 N2 C8 1.353(4) . ?
 N2 C9 1.431(4) . ?
 N4 H4 0.8600 . ?
 N4 C17 1.362(4) . ?
 N4 C18 1.439(4) . ?
 N1 H1 0.8600 . ?
 N1 C8 1.365(4) . ?
 N1 C5 1.415(4) . ?
 N3 H3 0.8600 . ?
 N3 C17 1.368(4) . ?
 N3 C14 1.413(4) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.393(4) . ?
 C13 C12 1.392(4) . ?
 C5 C4 1.391(4) . ?
 C5 C6 1.385(4) . ?
 C14 C15 1.394(4) . ?
 C11 C12 1.388(4) . ?
 C11 C16 1.389(4) . ?
 C11 C10 1.497(4) . ?
 C7 H7 0.9300 . ?
 C7 C2 1.386(4) . ?
 C7 C6 1.388(4) . ?
 C9 H9C 0.9700 . ?
 C9 H9D 0.9700 . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C2 C3 1.384(4) . ?
 C2 C1 1.497(4) . ?
 C3 H3A 0.9300 . ?
 C3 C4 1.388(4) . ?
 C4 H4A 0.9300 . ?
 C12 H12 0.9300 . ?
 C16 H16 0.9300 . ?
 C16 C15 1.385(4) . ?
 C6 H6 0.9300 . ?
 C15 H15 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
 K2 K1 H9A 93.5(13) 3_656 . ?
 S1 K1 K2 68.514(18) 3_656 3_656 ?
 S1 K1 S2 88.58(2) 3_656 3_656 ?
 S1 K1 H9A 76.6(12) 3_656 . ?
 S2 K1 K2 67.693(18) 3_656 3_656 ?
 S2 K1 H9A 159.5(13) 3_656 . ?
 O3 K1 K2 90.75(4) 3_656 3_656 ?
 O3 K1 K2 161.29(5) . 3_656 ?
 O3 K1 S1 25.12(4) 3_656 3_656 ?
 O3 K1 S1 99.17(5) . 3_656 ?
 O3 K1 S2 98.95(5) . 3_656 ?
 O3 K1 S2 108.38(4) 3_656 3_656 ?
 O3 K1 O3 80.91(6) . 3_656 ?
 O3 K1 O7 74.31(6) . 3_656 ?
 O3 K1 O6 122.82(6) . 3_656 ?
 O3 K1 O6 114.84(6) 3_656 3_656 ?
 O3 K1 O4 114.07(6) . 3_656 ?
 O3 K1 O8 82.17(6) . 1_655 ?
 O3 K1 O2 138.35(6) . 1_545 ?
 O3 K1 O10 140.89(7) . 1_645 ?
 O3 K1 O9 79.27(6) . . ?
 O3 K1 O9 64.32(6) 3_656 . ?
 O3 K1 H9A 97.3(13) . . ?
 O3 K1 H9A 62.1(12) 3_656 . ?
 O7 K1 K2 91.48(4) 3_656 3_656 ?
 O7 K1 S1 91.44(5) 3_656 3_656 ?
 O7 K1 S2 24.66(4) 3_656 3_656 ?
 O7 K1 O3 102.91(6) 3_656 3_656 ?
 O7 K1 O6 49.04(6) 3_656 3_656 ?
 O7 K1 O8 85.61(6) 3_656 1_655 ?
 O7 K1 O9 152.32(6) 3_656 . ?
 O7 K1 H9A 164.2(12) 3_656 . ?
 O6 K1 K2 46.44(4) 3_656 3_656 ?
 O6 K1 S1 90.39(4) 3_656 3_656 ?
 O6 K1 S2 24.60(4) 3_656 3_656 ?
 O6 K1 O9 157.89(7) 3_656 . ?
 O6 K1 H9A 139.5(13) 3_656 . ?
 O4 K1 K2 49.58(4) 3_656 3_656 ?
 O4 K1 S1 24.69(4) 3_656 3_656 ?
 O4 K1 S2 67.60(4) 3_656 3_656 ?
 O4 K1 O3 49.72(6) 3_656 3_656 ?
 O4 K1 O7 77.60(6) 3_656 3_656 ?
 O4 K1 O6 65.86(6) 3_656 3_656 ?
 O4 K1 O8 151.80(6) 3_656 1_655 ?
 O4 K1 O10 103.79(7) 3_656 1_645 ?
 O4 K1 O9 106.45(7) 3_656 . ?
 O4 K1 H9A 94.4(12) 3_656 . ?
 O8 K1 K2 109.31(5) 1_655 3_656 ?
 O8 K1 S1 176.32(5) 1_655 3_656 ?
 O8 K1 S2 87.82(4) 1_655 3_656 ?
 O8 K1 O3 158.16(6) 1_655 3_656 ?
 O8 K1 O6 86.02(6) 1_655 3_656 ?
 O8 K1 O9 98.97(7) 1_655 . ?
 O8 K1 H9A 106.7(12) 1_655 . ?
 O2 K1 K2 51.89(5) 1_545 3_656 ?
 O2 K1 S1 68.61(5) 1_545 3_656 ?
 O2 K1 S2 119.50(5) 1_545 3_656 ?
 O2 K1 O3 72.68(6) 1_545 3_656 ?
 O2 K1 O7 142.25(6) 1_545 3_656 ?
 O2 K1 O6 97.64(6) 1_545 3_656 ?
 O2 K1 O4 71.39(6) 1_545 3_656 ?
 O2 K1 O8 112.62(6) 1_545 1_655 ?
 O2 K1 O10 62.76(7) 1_545 1_645 ?
 O2 K1 O9 60.50(7) 1_545 . ?
 O2 K1 H9A 41.9(13) 1_545 . ?
 O10 K1 K2 54.21(5) 1_645 3_656 ?
 O10 K1 S1 119.78(5) 1_645 3_656 ?
 O10 K1 S2 86.22(5) 1_645 3_656 ?
 O10 K1 O3 134.31(7) 1_645 3_656 ?
 O10 K1 O7 105.94(6) 1_645 3_656 ?
 O10 K1 O6 64.31(6) 1_645 3_656 ?
 O10 K1 O8 59.18(7) 1_645 1_655 ?
 O10 K1 O9 99.70(7) 1_645 . ?
 O10 K1 H9A 89.1(12) 1_645 . ?
 O9 K1 K2 112.23(5) . 3_656 ?
 O9 K1 S1 84.66(5) . 3_656 ?
 O9 K1 S2 172.63(5) . 3_656 ?
 O9 K1 H9A 18.7(13) . . ?
 K1 K2 K1 130.33(2) 3_656 3_666 ?
 K1 K2 H10A 137.2(10) 3_656 . ?
 K1 K2 H10A 92.3(10) 3_666 . ?
 K2 K2 K1 121.71(3) 3_566 3_666 ?
 K2 K2 K1 81.93(2) 3_566 3_656 ?
 K2 K2 H10A 69.7(9) 3_566 . ?
 S1 K2 K1 58.923(16) 3_666 3_666 ?
 S1 K2 K1 71.533(18) 3_666 3_656 ?
 S1 K2 K2 123.38(3) 3_666 3_566 ?
 S1 K2 H10A 151.2(10) 3_666 . ?
 O3 K2 K1 94.21(4) 3_666 3_656 ?
 O3 K2 K1 38.33(4) 3_666 3_666 ?
 O3 K2 K2 139.47(5) 3_666 3_566 ?
 O3 K2 S1 24.78(4) 3_666 3_666 ?
 O3 K2 O6 99.69(6) 3_666 3_566 ?
 O3 K2 O4 85.24(6) 3_666 . ?
 O3 K2 O2 49.48(5) 3_666 3_666 ?
 O3 K2 O10 99.62(6) 3_666 3_566 ?
 O3 K2 H10A 128.2(10) 3_666 . ?
 O7 K2 K1 163.31(5) 1_565 3_656 ?
 O7 K2 K1 42.39(4) 1_565 3_666 ?
 O7 K2 K2 114.74(5) 1_565 3_566 ?
 O7 K2 S1 98.04(5) 1_565 3_666 ?
 O7 K2 O3 73.74(6) 1_565 3_666 ?
 O7 K2 O6 79.52(6) 1_565 3_566 ?
 O7 K2 O4 117.08(6) 1_565 . ?
 O7 K2 O2 122.99(6) 1_565 3_666 ?
 O7 K2 O10 142.96(7) 1_565 3_566 ?
 O7 K2 H10A 54.7(10) 1_565 . ?
 O6 K2 K1 173.40(5) . 3_666 ?
 O6 K2 K1 51.69(5) . 3_656 ?
 O6 K2 K1 73.28(4) 3_566 3_666 ?
 O6 K2 K1 114.51(5) 3_566 3_656 ?
 O6 K2 K2 48.43(4) 3_566 3_566 ?
 O6 K2 K2 51.70(5) . 3_566 ?
 O6 K2 S1 123.10(5) . 3_666 ?
 O6 K2 S1 99.76(5) 3_566 3_666 ?
 O6 K2 O3 145.45(6) . 3_666 ?
 O6 K2 O7 137.86(7) . 1_565 ?
 O6 K2 O6 100.13(6) . 3_566 ?
 O6 K2 O4 68.53(6) . . ?
 O6 K2 O4 163.38(6) 3_566 . ?
 O6 K2 O2 98.44(6) . 3_666 ?
 O6 K2 O2 102.73(6) 3_566 3_666 ?
 O6 K2 O10 65.49(6) 3_566 3_566 ?
 O6 K2 O10 71.84(7) . . ?
 O6 K2 O10 64.11(6) . 3_566 ?
 O6 K2 H10A 85.5(10) . . ?
 O6 K2 H10A 68.8(9) 3_566 . ?
 O4 K2 K1 117.82(5) . 3_666 ?
 O4 K2 K1 49.01(4) . 3_656 ?
 O4 K2 K2 119.06(5) . 3_566 ?
 O4 K2 S1 78.07(4) . 3_666 ?
 O4 K2 O2 68.38(6) . 3_666 ?
 O4 K2 O10 98.11(6) . 3_566 ?
 O4 K2 H10A 120.4(9) . . ?
 O2 K2 K1 82.95(4) 3_666 3_666 ?
 O2 K2 K1 47.44(4) 3_666 3_656 ?
 O2 K2 K2 106.69(5) 3_666 3_566 ?
 O2 K2 S1 24.96(4) 3_666 3_666 ?
 O2 K2 O10 58.19(6) 3_666 3_566 ?
 O2 K2 H10A 171.3(9) 3_666 . ?
 O10 K2 K1 49.11(4) 3_566 3_656 ?
 O10 K2 K1 105.21(5) . 3_666 ?
 O10 K2 K1 111.84(5) 3_566 3_666 ?
 O10 K2 K1 123.32(6) . 3_656 ?
 O10 K2 K2 48.51(5) 3_566 3_566 ?
 O10 K2 K2 56.65(5) . 3_566 ?
 O10 K2 S1 77.27(5) 3_566 3_666 ?
 O10 K2 S1 162.67(6) . 3_666 ?
 O10 K2 O3 142.47(7) . 3_666 ?
 O10 K2 O7 69.45(7) . 1_565 ?
 O10 K2 O6 66.89(6) . 3_566 ?
 O10 K2 O4 117.95(7) . . ?
 O10 K2 O2 163.34(7) . 3_666 ?
 O10 K2 O10 105.15(6) . 3_566 ?
 O10 K2 H10A 14.9(9) . . ?
 O10 K2 H10A 117.7(9) 3_566 . ?
 K1 S1 K2 99.53(2) 3_656 3_666 ?
 O3 S1 K1 58.29(8) . 3_656 ?
 O3 S1 K2 54.02(8) . 3_666 ?
 O3 S1 C9 105.15(12) . . ?
 O4 S1 K1 54.56(9) . 3_656 ?
 O4 S1 K2 142.36(9) . 3_666 ?
 O4 S1 O3 112.57(12) . . ?
 O4 S1 C9 106.75(13) . . ?
 O2 S1 K1 129.15(9) . 3_656 ?
 O2 S1 K2 59.53(9) . 3_666 ?
 O2 S1 O3 112.73(12) . . ?
 O2 S1 O4 112.68(12) . . ?
 O2 S1 C9 106.27(13) . . ?
 C9 S1 K1 124.56(10) . 3_656 ?
 C9 S1 K2 110.74(10) . 3_666 ?
 O7 S2 K1 55.67(9) . 3_656 ?
 O7 S2 C18 103.14(13) . . ?
 O6 S2 K1 57.88(9) . 3_656 ?
 O6 S2 O7 112.81(13) . . ?
 O6 S2 O8 112.90(13) . . ?
 O6 S2 C18 108.67(13) . . ?
 O8 S2 K1 142.25(9) . 3_656 ?
 O8 S2 O7 112.53(12) . . ?
 O8 S2 C18 106.00(13) . . ?
 C18 S2 K1 111.58(10) . 3_656 ?
 K1 O3 K1 99.09(6) . 3_656 ?
 K1 O3 K2 101.02(6) . 3_666 ?
 K2 O3 K1 130.47(8) 3_666 3_656 ?
 S1 O3 K1 133.58(12) . . ?
 S1 O3 K1 96.59(9) . 3_656 ?
 S1 O3 K2 101.20(10) . 3_666 ?
 K2 O7 K1 96.87(6) 1_545 3_656 ?
 S2 O7 K1 99.66(10) . 3_656 ?
 S2 O7 K2 145.19(12) . 1_545 ?
 K2 O6 K1 111.17(7) 3_566 3_656 ?
 K2 O6 K1 81.88(6) . 3_656 ?
 K2 O6 K2 79.87(6) . 3_566 ?
 S2 O6 K1 97.51(10) . 3_656 ?
 S2 O6 K2 130.80(12) . 3_566 ?
 S2 O6 K2 145.29(12) . . ?
 K1 O4 K2 81.41(6) 3_656 . ?
 S1 O4 K1 100.75(10) . 3_656 ?
 S1 O4 K2 135.11(12) . . ?
 S2 O8 K1 129.91(12) . 1_455 ?
 K1 O2 K2 80.67(6) 1_565 3_666 ?
 S1 O2 K1 162.24(13) . 1_565 ?
 S1 O2 K2 95.51(10) . 3_666 ?
 K1 O10 K2 76.69(6) 1_465 3_566 ?
 K1 O10 H10A 79(3) 1_465 . ?
 K1 O10 H10B 103(3) 1_465 . ?
 K2 O10 K1 115.25(8) . 1_465 ?
 K2 O10 K2 74.85(6) . 3_566 ?
 K2 O10 H10A 149(4) 3_566 . ?
 K2 O10 H10A 98(3) . . ?
 K2 O10 H10B 140(3) . . ?
 K2 O10 H10B 104(3) 3_566 . ?
 H10A O10 H10B 100(4) . . ?
 K1 O9 H9A 74(3) . . ?
 K1 O9 H9B 115(4) . . ?
 H9A O9 H9B 111(5) . . ?
 C8 N2 H2 119.3 . . ?
 C8 N2 C9 121.5(2) . . ?
 C9 N2 H2 119.3 . . ?
 C17 N4 H4 120.0 . . ?
 C17 N4 C18 120.0(2) . . ?
 C18 N4 H4 120.0 . . ?
 C8 N1 H1 117.1 . . ?
 C8 N1 C5 125.8(2) . . ?
 C5 N1 H1 117.1 . . ?
 C17 N3 H3 118.4 . . ?
 C17 N3 C14 123.2(2) . . ?
 C14 N3 H3 118.4 . . ?
 C14 C13 H13 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C12 C13 C14 120.1(3) . . ?
 O1 C8 N2 123.5(3) . . ?
 O1 C8 N1 122.8(3) . . ?
 N2 C8 N1 113.6(2) . . ?
 O5 C17 N4 123.0(3) . . ?
 O5 C17 N3 122.4(3) . . ?
 N4 C17 N3 114.7(2) . . ?
 C4 C5 N1 121.6(3) . . ?
 C6 C5 N1 118.0(3) . . ?
 C6 C5 C4 120.3(3) . . ?
 C13 C14 N3 120.9(3) . . ?
 C13 C14 C15 119.9(3) . . ?
 C15 C14 N3 119.1(3) . . ?
 C12 C11 C16 120.0(3) . . ?
 C12 C11 C10 120.6(3) . . ?
 C16 C11 C10 119.4(3) . . ?
 C2 C7 H7 120.2 . . ?
 C2 C7 C6 119.6(3) . . ?
 C6 C7 H7 120.2 . . ?
 S1 C9 H9C 109.5 . . ?
 S1 C9 H9D 109.5 . . ?
 N2 C9 S1 110.92(19) . . ?
 N2 C9 H9C 109.5 . . ?
 N2 C9 H9D 109.5 . . ?
 H9C C9 H9D 108.0 . . ?
 S2 C18 H18A 108.8 . . ?
 S2 C18 H18B 108.8 . . ?
 N4 C18 S2 114.0(2) . . ?
 N4 C18 H18A 108.8 . . ?
 N4 C18 H18B 108.8 . . ?
 H18A C18 H18B 107.7 . . ?
 C7 C2 C1 118.9(3) . . ?
 C3 C2 C7 120.4(3) . . ?
 C3 C2 C1 120.7(3) . . ?
 C2 C3 H3A 119.9 . . ?
 C2 C3 C4 120.2(3) . . ?
 C4 C3 H3A 119.9 . . ?
 C5 C4 H4A 120.3 . . ?
 C3 C4 C5 119.4(3) . . ?
 C3 C4 H4A 120.3 . . ?
 C13 C12 H12 120.1 . . ?
 C11 C12 C13 119.8(3) . . ?
 C11 C12 H12 120.1 . . ?
 F2 C1 F1 105.2(3) . . ?
 F2 C1 C2 112.7(3) . . ?
 F3 C1 F2 106.6(2) . . ?
 F3 C1 F1 105.9(3) . . ?
 F3 C1 C2 113.2(3) . . ?
 F1 C1 C2 112.6(2) . . ?
 C11 C16 H16 119.7 . . ?
 C15 C16 C11 120.5(3) . . ?
 C15 C16 H16 119.7 . . ?
 C5 C6 C7 120.1(3) . . ?
 C5 C6 H6 120.0 . . ?
 C7 C6 H6 120.0 . . ?
 C14 C15 H15 120.2 . . ?
 C16 C15 C14 119.6(3) . . ?
 C16 C15 H15 120.2 . . ?
 F6 C10 F4 106.8(3) . . ?
 F6 C10 F5 106.4(3) . . ?
 F6 C10 C11 113.7(3) . . ?
 F4 C10 F5 105.4(3) . . ?
 F4 C10 C11 112.0(3) . . ?
 F5 C10 C11 112.0(3) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 N2 H2 O5 0.86 2.01 2.764(3) 145.3 .
 O10 H10A O8 0.78(5) 2.14(5) 2.864(3) 154(5) 1_565

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
 K1 S1 O3 K1 109.23(16) 3_656 . . . ?
 K1 S1 O3 K2 -133.55(10) 3_656 . . 3_666 ?
 K1 S1 O4 K2 88.57(16) 3_656 . . . ?
 K1 S1 O2 K1 0.1(5) 3_656 . . 1_565 ?
 K1 S1 O2 K2 76.63(10) 3_656 . . 3_666 ?
 K1 S1 C9 N2 119.18(18) 3_656 . . . ?
 K1 S2 O7 K2 117.2(2) 3_656 . . 1_545 ?
 K1 S2 O6 K2 -126.51(16) 3_656 . . 3_566 ?
 K1 S2 O6 K2 86.6(2) 3_656 . . . ?
 K1 S2 O8 K1 1.8(2) 3_656 . . 1_455 ?
 K1 S2 C18 N4 -114.68(19) 3_656 . . . ?
 K2 S1 O3 K1 133.55(10) 3_666 . . 3_656 ?
 K2 S1 O3 K1 -117.22(17) 3_666 . . . ?
 K2 S1 O4 K1 -53.83(16) 3_666 . . 3_656 ?
 K2 S1 O4 K2 34.7(3) 3_666 . . . ?
 K2 S1 O2 K1 -76.5(4) 3_666 . . 1_565 ?
 K2 S1 C9 N2 -122.41(18) 3_666 . . . ?
 O3 S1 O4 K1 5.98(14) . . . 3_656 ?
 O3 S1 O4 K2 94.56(17) . . . . ?
 O3 S1 O2 K1 -66.7(4) . . . 1_565 ?
 O3 S1 O2 K2 9.82(13) . . . 3_666 ?
 O3 S1 C9 N2 -179.17(19) . . . . ?
 O7 S2 O6 K1 9.47(13) . . . 3_656 ?
 O7 S2 O6 K2 96.0(2) . . . . ?
 O7 S2 O6 K2 -117.04(15) . . . 3_566 ?
 O7 S2 O8 K1 64.28(18) . . . 1_455 ?
 O7 S2 C18 N4 -172.6(2) . . . . ?
 O6 S2 O7 K1 -9.72(13) . . . 3_656 ?
 O6 S2 O7 K2 107.5(2) . . . 1_545 ?
 O6 S2 O8 K1 -64.84(18) . . . 1_455 ?
 O6 S2 C18 N4 -52.7(2) . . . . ?
 O4 S1 O3 K1 103.50(16) . . . . ?
 O4 S1 O3 K1 -5.73(13) . . . 3_656 ?
 O4 S1 O3 K2 -139.28(10) . . . 3_666 ?
 O4 S1 O2 K1 62.1(4) . . . 1_565 ?
 O4 S1 O2 K2 138.58(10) . . . 3_666 ?
 O4 S1 C9 N2 61.0(2) . . . . ?
 O8 S2 O7 K1 -138.88(11) . . . 3_656 ?
 O8 S2 O7 K2 -21.7(3) . . . 1_545 ?
 O8 S2 O6 K1 138.45(10) . . . 3_656 ?
 O8 S2 O6 K2 11.94(19) . . . 3_566 ?
 O8 S2 O6 K2 -135.0(2) . . . . ?
 O8 S2 C18 N4 68.9(2) . . . . ?
 O2 S1 O3 K1 123.08(11) . . . 3_656 ?
 O2 S1 O3 K1 -127.69(15) . . . . ?
 O2 S1 O3 K2 -10.47(13) . . . 3_666 ?
 O2 S1 O4 K1 -122.86(11) . . . 3_656 ?
 O2 S1 O4 K2 -34.3(2) . . . . ?
 O2 S1 C9 N2 -59.4(2) . . . . ?
 N1 C5 C4 C3 -176.0(3) . . . . ?
 N1 C5 C6 C7 175.4(3) . . . . ?
 N3 C14 C15 C16 175.3(3) . . . . ?
 C13 C14 C15 C16 -1.6(5) . . . . ?
 C8 N2 C9 S1 90.1(3) . . . . ?
 C8 N1 C5 C4 -40.4(4) . . . . ?
 C8 N1 C5 C6 143.3(3) . . . . ?
 C17 N4 C18 S2 147.4(2) . . . . ?
 C17 N3 C14 C13 -47.0(4) . . . . ?
 C17 N3 C14 C15 136.1(3) . . . . ?
 C5 N1 C8 O1 -6.3(5) . . . . ?
 C5 N1 C8 N2 175.4(3) . . . . ?
 C14 N3 C17 O5 -2.0(5) . . . . ?
 C14 N3 C17 N4 178.7(3) . . . . ?
 C14 C13 C12 C11 -0.2(4) . . . . ?
 C11 C16 C15 C14 0.2(5) . . . . ?
 C7 C2 C3 C4 -0.4(5) . . . . ?
 C7 C2 C1 F2 -43.6(4) . . . . ?
 C7 C2 C1 F3 -164.7(3) . . . . ?
 C7 C2 C1 F1 75.2(4) . . . . ?
 C9 S1 O3 K1 -12.34(19) . . . . ?
 C9 S1 O3 K1 -121.57(11) . . . 3_656 ?
 C9 S1 O3 K2 104.88(12) . . . 3_666 ?
 C9 S1 O4 K1 120.86(11) . . . 3_656 ?
 C9 S1 O4 K2 -150.56(16) . . . . ?
 C9 S1 O2 K1 178.6(4) . . . 1_565 ?
 C9 S1 O2 K2 -104.85(11) . . . 3_666 ?
 C9 N2 C8 O1 12.5(4) . . . . ?
 C9 N2 C8 N1 -169.2(3) . . . . ?
 C18 S2 O7 K1 107.33(12) . . . 3_656 ?
 C18 S2 O7 K2 -135.4(2) . . . 1_545 ?
 C18 S2 O6 K1 -104.26(11) . . . 3_656 ?
 C18 S2 O6 K2 129.23(15) . . . 3_566 ?
 C18 S2 O6 K2 -17.7(3) . . . . ?
 C18 S2 O8 K1 176.31(14) . . . 1_455 ?
 C18 N4 C17 O5 -4.1(4) . . . . ?
 C18 N4 C17 N3 175.3(3) . . . . ?
 C2 C7 C6 C5 1.0(4) . . . . ?
 C2 C3 C4 C5 0.6(4) . . . . ?
 C3 C2 C1 F2 136.8(3) . . . . ?
 C3 C2 C1 F3 15.7(4) . . . . ?
 C3 C2 C1 F1 -104.4(3) . . . . ?
 C4 C5 C6 C7 -0.9(4) . . . . ?
 C12 C13 C14 N3 -175.3(3) . . . . ?
 C12 C13 C14 C15 1.6(4) . . . . ?
 C12 C11 C16 C15 1.3(5) . . . . ?
 C12 C11 C10 F6 -5.0(4) . . . . ?
 C12 C11 C10 F4 -126.2(3) . . . . ?
 C12 C11 C10 F5 115.7(3) . . . . ?
 C1 C2 C3 C4 179.2(3) . . . . ?
 C16 C11 C12 C13 -1.3(5) . . . . ?
 C16 C11 C10 F6 174.9(3) . . . . ?
 C16 C11 C10 F4 53.8(4) . . . . ?
 C16 C11 C10 F5 -64.4(4) . . . . ?
 C6 C5 C4 C3 0.1(4) . . . . ?
 C6 C7 C2 C3 -0.4(4) . . . . ?
 C6 C7 C2 C1 -180.0(3) . . . . ?
 C10 C11 C12 C13 178.7(3) . . . . ?
 C10 C11 C16 C15 -178.7(3) . . . . ?

_olex2_date_sample_data_collection 2016-02-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.087
_oxdiff_exptl_absorpt_empirical_full_min 0.710
