# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sea6
_database_code_depnum_ccdc_archive 'CCDC 1412542'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_sea6                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.932 Note
RESPONSE: Data are included out to the maximum resolution of 27.3 degrees at a wavelength of 0.68890. The data are complete to a good resolution.
;

# Added during the CSD deposition process: Wednesday 2nd of September 2015 04:50:15 PM
# end Validation Reply Form

_audit_creation_date             2013-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H20 F34 N4 O2, 0.33(C4 H8 O)'
_chemical_formula_sum            'C35.33 H22.66 F34 N4 O2.33'
_chemical_formula_weight         1186.53
_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 0.0030 0.0010 '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 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.287(3)
_cell_length_b                   14.229(3)
_cell_length_c                   18.870(4)
_cell_angle_alpha                70.476(2)
_cell_angle_beta                 72.879(2)
_cell_angle_gamma                85.688(2)
_cell_volume                     3212.4(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.7765.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32127
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.47
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD area detector'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   
'undulator, Beamline I19, Diamond Light Source, RAL'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                11230
_reflns_number_total             14784
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         14784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0926P)²+1.0783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1671
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C53(0.85) C54(0.15) O4(0.5)
3.a Riding coordinates:
 C52(H52A,H52B,H52C)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C50(H50A,
 H50B), C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C22(H22), C23(H23), C25(H25),
 C26(H26), C44(H44), C45(H45), C47(H47), C48(H48), N1(H1), N2(H2), N3(H3),
 N4(H4), N5(H5), N6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C1 C 1.0462(2) -0.75236(19) -0.10869(17) 0.0481(7) Uani 1 1 d . . .
C2 C 1.0125(2) -0.65089(17) -0.09726(15) 0.0396(6) Uani 1 1 d . . .
C3 C 0.89531(18) -0.64669(15) -0.05250(13) 0.0314(5) Uani 1 1 d . . .
C4 C 0.85577(19) -0.53934(15) -0.05831(13) 0.0322(5) Uani 1 1 d . . .
C5 C 0.75770(18) -0.53511(15) 0.00935(12) 0.0286(4) Uani 1 1 d . . .
C6 C 0.69933(19) -0.43440(15) -0.00788(12) 0.0304(5) Uani 1 1 d . . .
C7 C 0.63226(18) -0.41279(15) 0.06728(12) 0.0279(4) Uani 1 1 d . . .
C8 C 0.54966(18) -0.33030(16) 0.05670(13) 0.0308(5) Uani 1 1 d . . .
C9 C 0.50399(17) -0.30316(15) 0.12978(12) 0.0286(4) Uani 1 1 d . . .
C10 C 0.41901(19) -0.35846(17) 0.18866(14) 0.0354(5) Uani 1 1 d . . .
H10 H 0.3876 -0.4110 0.1813 0.042 Uiso 1 1 calc R . .
C11 C 0.38034(19) -0.33679(17) 0.25781(14) 0.0348(5) Uani 1 1 d . . .
H11 H 0.3236 -0.3759 0.2984 0.042 Uiso 1 1 calc R . .
C12 C 0.42375(17) -0.25828(15) 0.26849(12) 0.0270(4) Uani 1 1 d . . .
C13 C 0.50793(18) -0.20246(15) 0.20897(12) 0.0291(4) Uani 1 1 d . . .
H13 H 0.5381 -0.1485 0.2154 0.035 Uiso 1 1 calc R . .
C14 C 0.54757(17) -0.22556(15) 0.14056(12) 0.0292(4) Uani 1 1 d . . .
H14 H 0.6055 -0.1877 0.1005 0.035 Uiso 1 1 calc R . .
C15 C 0.42249(17) -0.18208(15) 0.36906(12) 0.0270(4) Uani 1 1 d . . .
C16 C 0.39116(18) -0.10455(18) 0.47028(15) 0.0345(5) Uani 1 1 d . . .
H16A H 0.4507 -0.0594 0.4331 0.041 Uiso 1 1 calc R . .
H16B H 0.4169 -0.1517 0.5129 0.041 Uiso 1 1 calc R . .
C17 C 0.30419(16) -0.04376(14) 0.50481(12) 0.0261(4) Uani 1 1 d . . .
H17A H 0.2462 -0.0892 0.5442 0.031 Uiso 1 1 calc R . .
H17B H 0.2758 0.0009 0.4627 0.031 Uiso 1 1 calc R . .
C18 C 0.34343(17) 0.01855(15) 0.54356(13) 0.0291(4) Uani 1 1 d . . .
H18A H 0.3756 -0.0258 0.5835 0.035 Uiso 1 1 calc R . .
H18B H 0.3987 0.0664 0.5035 0.035 Uiso 1 1 calc R . .
C19 C 0.25609(17) 0.07532(14) 0.58224(12) 0.0266(4) Uani 1 1 d . . .
H19A H 0.2199 0.1156 0.5435 0.032 Uiso 1 1 calc R . .
H19B H 0.2038 0.0275 0.6256 0.032 Uiso 1 1 calc R . .
C20 C 0.24187(17) 0.21823(14) 0.62828(12) 0.0264(4) Uani 1 1 d . . .
C21 C 0.26726(16) 0.36536(14) 0.66537(12) 0.0255(4) Uani 1 1 d . . .
C22 C 0.31589(19) 0.39684(15) 0.71001(13) 0.0320(5) Uani 1 1 d . . .
H22 H 0.3598 0.3526 0.7371 0.038 Uiso 1 1 calc R . .
C23 C 0.30087(19) 0.49197(16) 0.71530(13) 0.0317(5) Uani 1 1 d . . .
H23 H 0.3338 0.5125 0.7462 0.038 Uiso 1 1 calc R . .
C24 C 0.23752(17) 0.55716(14) 0.67522(12) 0.0283(4) Uani 1 1 d . . .
C25 C 0.18827(19) 0.52586(15) 0.63154(13) 0.0313(5) Uani 1 1 d . . .
H25 H 0.1442 0.5702 0.6047 0.038 Uiso 1 1 calc R . .
C26 C 0.20255(19) 0.43050(15) 0.62652(13) 0.0305(5) Uani 1 1 d . . .
H26 H 0.1681 0.4097 0.5965 0.037 Uiso 1 1 calc R . .
C27 C 0.22236(18) 0.66142(15) 0.67835(13) 0.0302(4) Uani 1 1 d . . .
C28 C 0.11623(17) 0.67695(14) 0.73457(12) 0.0262(4) Uani 1 1 d . . .
C29 C 0.08478(17) 0.78653(14) 0.72611(12) 0.0281(4) Uani 1 1 d . . .
C30 C -0.01011(18) 0.79940(15) 0.79268(12) 0.0297(4) Uani 1 1 d . . .
C31 C -0.06101(18) 0.90365(15) 0.77211(13) 0.0320(5) Uani 1 1 d . . .
C32 C -0.13272(19) 0.92863(16) 0.84433(13) 0.0341(5) Uani 1 1 d . . .
C33 C -0.2070(2) 1.0164(2) 0.82423(17) 0.0456(6) Uani 1 1 d . . .
C34 C -0.2580(2) 1.0589(2) 0.89034(19) 0.0530(7) Uani 1 1 d . . .
C35 C 0.7819(2) 0.01554(19) 0.13123(16) 0.0434(6) Uani 1 1 d . . .
C36 C 0.68303(19) 0.07687(15) 0.12303(13) 0.0338(5) Uani 1 1 d . . .
C37 C 0.63569(19) 0.12257(15) 0.18957(13) 0.0315(5) Uani 1 1 d . . .
C38 C 0.51919(18) 0.15157(15) 0.19825(13) 0.0302(4) Uani 1 1 d . . .
C39 C 0.48042(19) 0.22410(15) 0.24612(13) 0.0324(5) Uani 1 1 d . . .
C40 C 0.35945(18) 0.23126(15) 0.27434(13) 0.0313(5) Uani 1 1 d . . .
C41 C 0.32219(18) 0.32538(15) 0.29878(13) 0.0303(5) Uani 1 1 d . . .
C42 C 0.20951(19) 0.31883(15) 0.35433(13) 0.0325(5) Uani 1 1 d . . .
C43 C 0.16946(18) 0.41588(15) 0.36513(12) 0.0295(4) Uani 1 1 d . . .
C44 C 0.1828(2) 0.44200(17) 0.42613(13) 0.0366(5) Uani 1 1 d . . .
H44 H 0.2186 0.3986 0.4607 0.044 Uiso 1 1 calc R . .
C45 C 0.1444(2) 0.53102(16) 0.43730(13) 0.0352(5) Uani 1 1 d . . .
H45 H 0.1549 0.5489 0.4789 0.042 Uiso 1 1 calc R . .
C46 C 0.09058(17) 0.59404(14) 0.38748(12) 0.0266(4) Uani 1 1 d . . .
C47 C 0.07824(18) 0.56827(16) 0.32560(13) 0.0316(5) Uani 1 1 d . . .
H47 H 0.0427 0.6116 0.2908 0.038 Uiso 1 1 calc R . .
C48 C 0.11755(19) 0.47959(16) 0.31460(13) 0.0330(5) Uani 1 1 d . . .
H48 H 0.1089 0.4624 0.2722 0.040 Uiso 1 1 calc R . .
C49 C 0.08394(17) 0.74154(14) 0.42882(12) 0.0268(4) Uani 1 1 d . . .
C50 C 0.06371(18) 0.89284(16) 0.46246(14) 0.0318(5) Uani 1 1 d . . .
H50A H 0.1199 0.9337 0.4174 0.038 Uiso 1 1 calc R . .
H50B H 0.0952 0.8586 0.5056 0.038 Uiso 1 1 calc R . .
C51 C -0.02189(17) 0.96031(14) 0.48909(13) 0.0291(4) Uani 1 1 d . . .
H51A H -0.0772 0.9197 0.5351 0.035 Uiso 1 1 calc R . .
H51B H -0.0547 0.9933 0.4465 0.035 Uiso 1 1 calc R . .
C52 C 0.5181(4) 0.6127(3) 0.5320(2) 0.0874(13) Uani 1 1 d . . .
H52A H 0.5031 0.5780 0.5885 0.131 Uiso 1 1 d R . .
H52B H 0.4837 0.6772 0.5228 0.131 Uiso 1 1 d R . .
H52C H 0.5944 0.6233 0.5084 0.131 Uiso 1 1 d R . .
C53 C 0.4775(3) 0.5520(3) 0.4959(2) 0.0579(9) Uani 0.85 1 d P . .
C54 C 0.525(2) 0.519(2) 0.5203(17) 0.074(7) Uiso 0.15 1 d P . .
F1 F 1.15034(14) -0.75398(13) -0.13251(13) 0.0698(6) Uani 1 1 d . . .
F2 F 1.01122(15) -0.82657(12) -0.04321(11) 0.0687(6) Uani 1 1 d . . .
F3 F 1.01000(17) -0.76529(14) -0.16274(12) 0.0699(5) Uani 1 1 d . . .
F4 F 1.03178(14) -0.58181(11) -0.16916(9) 0.0562(5) Uani 1 1 d . . .
F5 F 1.07164(13) -0.63106(14) -0.05815(12) 0.0612(5) Uani 1 1 d . . .
F6 F 0.88214(12) -0.70021(10) 0.02325(8) 0.0414(3) Uani 1 1 d . . .
F7 F 0.83651(12) -0.68934(10) -0.08065(9) 0.0429(3) Uani 1 1 d . . .
F8 F 0.93367(12) -0.48488(10) -0.05852(10) 0.0466(4) Uani 1 1 d . . .
F9 F 0.83221(13) -0.49908(10) -0.12683(8) 0.0460(4) Uani 1 1 d . . .
F10 F 0.68982(11) -0.60893(9) 0.02316(8) 0.0377(3) Uani 1 1 d . . .
F11 F 0.78849(11) -0.55075(10) 0.07350(8) 0.0380(3) Uani 1 1 d . . .
F12 F 0.77157(12) -0.36052(10) -0.04799(8) 0.0454(4) Uani 1 1 d . . .
F13 F 0.63845(13) -0.43560(11) -0.05260(8) 0.0458(4) Uani 1 1 d . . .
F14 F 0.58069(11) -0.49783(9) 0.11820(8) 0.0386(3) Uani 1 1 d . . .
F15 F 0.69882(11) -0.38699(10) 0.09934(8) 0.0369(3) Uani 1 1 d . . .
F16 F 0.59965(12) -0.25071(9) -0.00456(7) 0.0388(3) Uani 1 1 d . . .
F17 F 0.47456(11) -0.36329(11) 0.03511(9) 0.0406(3) Uani 1 1 d . . .
F18 F 0.29993(11) 0.69048(10) 0.70004(10) 0.0448(4) Uani 1 1 d . . .
F19 F 0.22503(12) 0.72674(9) 0.60596(8) 0.0429(4) Uani 1 1 d . . .
F20 F 0.03929(11) 0.63312(9) 0.72277(8) 0.0362(3) Uani 1 1 d . . .
F21 F 0.11935(12) 0.63044(9) 0.80884(7) 0.0380(3) Uani 1 1 d . . .
F22 F 0.16792(11) 0.83805(9) 0.72165(9) 0.0379(3) Uani 1 1 d . . .
F23 F 0.05918(11) 0.82667(9) 0.65810(7) 0.0370(3) Uani 1 1 d . . .
F24 F -0.08458(11) 0.73040(9) 0.81015(8) 0.0394(3) Uani 1 1 d . . .
F25 F 0.02205(12) 0.78552(10) 0.85660(8) 0.0419(3) Uani 1 1 d . . .
F26 F 0.01600(12) 0.97396(9) 0.73489(9) 0.0437(4) Uani 1 1 d . . .
F27 F -0.11784(13) 0.90744(11) 0.72311(9) 0.0450(4) Uani 1 1 d . . .
F28 F -0.07237(13) 0.95242(12) 0.88140(10) 0.0496(4) Uani 1 1 d . . .
F29 F -0.19163(15) 0.84840(12) 0.89270(11) 0.0634(5) Uani 1 1 d . . .
F30 F -0.15632(18) 1.08915(13) 0.76126(11) 0.0717(6) Uani 1 1 d . . .
F31 F -0.28627(16) 0.98295(19) 0.80724(15) 0.0833(7) Uani 1 1 d . . .
F32 F -0.29689(16) 0.98730(15) 0.95761(11) 0.0681(5) Uani 1 1 d . . .
F33 F -0.3302(2) 1.1211(2) 0.87367(15) 0.0979(9) Uani 1 1 d . . .
F34 F -0.18627(17) 1.10907(14) 0.90123(13) 0.0707(5) Uani 1 1 d . . .
F35 F 0.82834(14) -0.00408(13) 0.06548(10) 0.0583(4) Uani 1 1 d . . .
F36 F 0.75603(16) -0.07080(12) 0.18857(11) 0.0640(5) Uani 1 1 d . . .
F37 F 0.84927(14) 0.06547(16) 0.14456(14) 0.0713(6) Uani 1 1 d . . .
F38 F 0.70895(12) 0.15090(10) 0.05381(8) 0.0442(4) Uani 1 1 d . . .
F39 F 0.61131(12) 0.01756(10) 0.12099(9) 0.0418(3) Uani 1 1 d . . .
F40 F 0.64252(12) 0.05597(10) 0.25733(8) 0.0410(3) Uani 1 1 d . . .
F41 F 0.69367(11) 0.20397(10) 0.17391(9) 0.0418(3) Uani 1 1 d . . .
F42 F 0.50739(12) 0.19512(11) 0.12652(8) 0.0451(4) Uani 1 1 d . . .
F43 F 0.45892(11) 0.06810(10) 0.23421(9) 0.0401(3) Uani 1 1 d . . .
F44 F 0.51674(12) 0.19246(11) 0.30958(9) 0.0438(3) Uani 1 1 d . . .
F45 F 0.52237(12) 0.31458(9) 0.20138(9) 0.0457(4) Uani 1 1 d . . .
F46 F 0.32122(12) 0.14901(9) 0.33482(9) 0.0428(4) Uani 1 1 d . . .
F47 F 0.31977(12) 0.23372(11) 0.21605(9) 0.0432(3) Uani 1 1 d . . .
F48 F 0.32810(13) 0.40273(10) 0.23250(8) 0.0464(4) Uani 1 1 d . . .
F49 F 0.38905(12) 0.34515(11) 0.33354(10) 0.0478(4) Uani 1 1 d . . .
F50 F 0.21161(13) 0.25013(10) 0.42435(8) 0.0469(4) Uani 1 1 d . . .
F51 F 0.14681(12) 0.28032(10) 0.32536(10) 0.0456(4) Uani 1 1 d . . .
N1 N 0.37733(15) -0.23668(13) 0.33807(11) 0.0297(4) Uani 1 1 d . . .
H1 H 0.3129 -0.2604 0.3645 0.036 Uiso 1 1 calc R . .
N2 N 0.35569(15) -0.15996(14) 0.42977(11) 0.0329(4) Uani 1 1 d . . .
H2 H 0.2892 -0.1794 0.4453 0.040 Uiso 1 1 calc R . .
N3 N 0.29712(14) 0.14051(12) 0.61289(11) 0.0271(4) Uani 1 1 d . . .
H3 H 0.3592 0.1290 0.6215 0.033 Uiso 1 1 calc R . .
N4 N 0.29145(14) 0.27032(12) 0.65886(11) 0.0279(4) Uani 1 1 d . . .
H4 H 0.3442 0.2407 0.6762 0.033 Uiso 1 1 calc R . .
N5 N 0.04517(14) 0.68250(13) 0.39850(11) 0.0285(4) Uani 1 1 d . . .
H5 H -0.0129 0.7012 0.3847 0.034 Uiso 1 1 calc R . .
N6 N 0.02325(15) 0.81871(13) 0.43952(11) 0.0292(4) Uani 1 1 d . . .
H6 H -0.0399 0.8242 0.4327 0.035 Uiso 1 1 calc R . .
O1 O 0.51651(12) -0.15496(11) 0.34286(9) 0.0298(3) Uani 1 1 d . . .
O2 O 0.15572(13) 0.23992(12) 0.61568(10) 0.0359(4) Uani 1 1 d . . .
O3 O 0.16925(12) 0.72641(11) 0.44445(10) 0.0325(3) Uani 1 1 d . . .
O4 O 0.4107(7) 0.5673(6) 0.4639(4) 0.124(3) Uani 0.50 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.545(3) . ?
C1 F1 1.324(3) . ?
C1 F2 1.312(3) . ?
C1 F3 1.317(4) . ?
C2 C3 1.545(3) . ?
C2 F4 1.347(3) . ?
C2 F5 1.325(3) . ?
C3 C4 1.556(3) . ?
C3 F6 1.341(3) . ?
C3 F7 1.339(3) . ?
C4 C5 1.547(3) . ?
C4 F8 1.337(3) . ?
C4 F9 1.347(3) . ?
C5 C6 1.559(3) . ?
C5 F10 1.344(3) . ?
C5 F11 1.334(2) . ?
C6 C7 1.551(3) . ?
C6 F12 1.338(3) . ?
C6 F13 1.334(3) . ?
C7 C8 1.549(3) . ?
C7 F14 1.348(2) . ?
C7 F15 1.340(3) . ?
C8 C9 1.499(3) . ?
C8 F16 1.359(3) . ?
C8 F17 1.349(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.383(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.393(3) . ?
C12 N1 1.401(3) . ?
C13 C14 1.382(3) . ?
C15 N1 1.373(3) . ?
C15 N2 1.341(3) . ?
C15 O1 1.239(3) . ?
C16 C17 1.514(3) . ?
C16 N2 1.449(3) . ?
C17 C18 1.523(3) . ?
C18 C19 1.512(3) . ?
C19 N3 1.453(3) . ?
C20 N3 1.347(2) . ?
C20 N4 1.378(3) . ?
C20 O2 1.233(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.390(3) . ?
C21 N4 1.403(2) . ?
C22 C23 1.386(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.383(3) . ?
C24 C27 1.501(3) . ?
C25 C26 1.387(3) . ?
C27 C28 1.547(3) . ?
C27 F18 1.351(3) . ?
C27 F19 1.363(3) . ?
C28 C29 1.551(3) . ?
C28 F20 1.344(3) . ?
C28 F21 1.347(2) . ?
C29 C30 1.545(3) . ?
C29 F22 1.338(3) . ?
C29 F23 1.352(2) . ?
C30 C31 1.558(3) . ?
C30 F24 1.338(3) . ?
C30 F25 1.345(3) . ?
C31 C32 1.549(3) . ?
C31 F26 1.343(3) . ?
C31 F27 1.342(3) . ?
C32 C33 1.547(3) . ?
C32 F28 1.333(3) . ?
C32 F29 1.329(3) . ?
C33 C34 1.526(4) . ?
C33 F30 1.322(4) . ?
C33 F31 1.347(4) . ?
C34 F32 1.321(4) . ?
C34 F33 1.291(3) . ?
C34 F34 1.332(4) . ?
C35 C36 1.539(3) . ?
C35 F35 1.324(3) . ?
C35 F36 1.325(3) . ?
C35 F37 1.310(3) . ?
C36 C37 1.554(3) . ?
C36 F38 1.343(3) . ?
C36 F39 1.336(3) . ?
C37 C38 1.547(3) . ?
C37 F40 1.337(3) . ?
C37 F41 1.339(3) . ?
C38 C39 1.554(3) . ?
C38 F42 1.338(3) . ?
C38 F43 1.340(3) . ?
C39 C40 1.544(3) . ?
C39 F44 1.348(3) . ?
C39 F45 1.336(2) . ?
C40 C41 1.559(3) . ?
C40 F46 1.336(2) . ?
C40 F47 1.342(3) . ?
C41 C42 1.543(3) . ?
C41 F48 1.348(2) . ?
C41 F49 1.343(3) . ?
C42 C43 1.499(3) . ?
C42 F50 1.363(3) . ?
C42 F51 1.353(3) . ?
C43 C44 1.382(3) . ?
C43 C48 1.386(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.391(3) . ?
C46 C47 1.390(3) . ?
C46 N5 1.407(2) . ?
C47 C48 1.386(3) . ?
C49 N5 1.363(3) . ?
C49 N6 1.348(2) . ?
C49 O3 1.239(3) . ?
C50 C51 1.513(3) . ?
C50 N6 1.455(3) . ?
C51 C51 1.528(4) 2_576 ?
C52 C53 1.476(6) . ?
C52 C54 1.41(3) . ?
C53 C53 1.529(8) 2_666 ?
C53 C54 1.15(3) 2_666 ?
C53 C54 0.90(3) . ?
C53 O4 1.183(8) . ?
C54 C53 1.15(3) 2_666 ?
C54 C54 1.40(6) 2_666 ?
C54 O4 1.44(3) 2_666 ?
O4 C54 1.44(3) 2_666 ?

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
F1 C1 C2 109.2(2) . . ?
F2 C1 C2 111.3(2) . . ?
F2 C1 F1 109.1(2) . . ?
F2 C1 F3 108.5(3) . . ?
F3 C1 C2 110.7(2) . . ?
F3 C1 F1 108.0(2) . . ?
C1 C2 C3 114.7(2) . . ?
F4 C2 C1 107.3(2) . . ?
F4 C2 C3 108.6(2) . . ?
F5 C2 C1 107.6(2) . . ?
F5 C2 C3 108.9(2) . . ?
F5 C2 F4 109.7(2) . . ?
C2 C3 C4 114.15(18) . . ?
F6 C3 C2 107.92(19) . . ?
F6 C3 C4 108.89(17) . . ?
F7 C3 C2 108.81(18) . . ?
F7 C3 C4 108.63(19) . . ?
F7 C3 F6 108.30(18) . . ?
C5 C4 C3 113.99(17) . . ?
F8 C4 C3 108.65(19) . . ?
F8 C4 C5 108.53(17) . . ?
F8 C4 F9 108.71(18) . . ?
F9 C4 C3 108.12(17) . . ?
F9 C4 C5 108.73(19) . . ?
C4 C5 C6 113.88(17) . . ?
F10 C5 C4 108.56(16) . . ?
F10 C5 C6 108.38(18) . . ?
F11 C5 C4 108.11(19) . . ?
F11 C5 C6 109.21(16) . . ?
F11 C5 F10 108.58(17) . . ?
C7 C6 C5 113.49(16) . . ?
F12 C6 C5 108.28(18) . . ?
F12 C6 C7 107.78(17) . . ?
F13 C6 C5 108.47(17) . . ?
F13 C6 C7 110.06(19) . . ?
F13 C6 F12 108.65(18) . . ?
C8 C7 C6 116.75(17) . . ?
F14 C7 C6 108.21(16) . . ?
F14 C7 C8 107.65(17) . . ?
F15 C7 C6 107.51(18) . . ?
F15 C7 C8 108.17(16) . . ?
F15 C7 F14 108.29(17) . . ?
C9 C8 C7 111.83(18) . . ?
F16 C8 C7 106.61(17) . . ?
F16 C8 C9 111.40(17) . . ?
F17 C8 C7 107.77(17) . . ?
F17 C8 C9 111.66(18) . . ?
F17 C8 F16 107.30(18) . . ?
C10 C9 C8 119.90(19) . . ?
C14 C9 C8 120.63(19) . . ?
C14 C9 C10 119.44(19) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 C13 119.14(19) . . ?
C11 C12 N1 117.86(19) . . ?
C13 C12 N1 122.96(19) . . ?
C14 C13 C12 120.03(19) . . ?
C13 C14 C9 120.8(2) . . ?
N2 C15 N1 114.12(19) . . ?
O1 C15 N1 122.94(18) . . ?
O1 C15 N2 122.94(19) . . ?
N2 C16 C17 111.97(18) . . ?
C16 C17 C18 111.72(18) . . ?
C19 C18 C17 112.34(18) . . ?
N3 C19 C18 111.16(17) . . ?
N3 C20 N4 113.31(18) . . ?
O2 C20 N3 122.67(19) . . ?
O2 C20 N4 124.02(17) . . ?
C22 C21 N4 117.36(18) . . ?
C26 C21 C22 119.13(18) . . ?
C26 C21 N4 123.42(19) . . ?
C23 C22 C21 120.7(2) . . ?
C22 C23 C24 119.8(2) . . ?
C23 C24 C27 120.8(2) . . ?
C25 C24 C23 119.66(18) . . ?
C25 C24 C27 119.56(19) . . ?
C24 C25 C26 120.7(2) . . ?
C25 C26 C21 120.0(2) . . ?
C24 C27 C28 114.35(17) . . ?
F18 C27 C24 111.51(18) . . ?
F18 C27 C28 107.42(17) . . ?
F18 C27 F19 106.94(18) . . ?
F19 C27 C24 110.11(17) . . ?
F19 C27 C28 106.11(17) . . ?
C27 C28 C29 116.46(17) . . ?
F20 C28 C27 108.29(16) . . ?
F20 C28 C29 107.22(17) . . ?
F20 C28 F21 108.03(16) . . ?
F21 C28 C27 108.27(17) . . ?
F21 C28 C29 108.31(16) . . ?
C30 C29 C28 114.86(17) . . ?
F22 C29 C28 109.03(17) . . ?
F22 C29 C30 109.08(16) . . ?
F22 C29 F23 108.03(17) . . ?
F23 C29 C28 108.19(16) . . ?
F23 C29 C30 107.44(17) . . ?
C29 C30 C31 114.02(17) . . ?
F24 C30 C29 109.23(16) . . ?
F24 C30 C31 107.81(18) . . ?
F24 C30 F25 108.66(17) . . ?
F25 C30 C29 108.70(18) . . ?
F25 C30 C31 108.30(16) . . ?
C32 C31 C30 114.10(18) . . ?
F26 C31 C30 108.77(18) . . ?
F26 C31 C32 107.96(17) . . ?
F27 C31 C30 108.63(17) . . ?
F27 C31 C32 108.93(19) . . ?
F27 C31 F26 108.32(18) . . ?
C33 C32 C31 114.3(2) . . ?
F28 C32 C31 108.92(19) . . ?
F28 C32 C33 107.71(19) . . ?
F29 C32 C31 108.80(17) . . ?
F29 C32 C33 108.1(2) . . ?
F29 C32 F28 108.9(2) . . ?
C34 C33 C32 115.1(2) . . ?
F30 C33 C32 110.3(2) . . ?
F30 C33 C34 109.0(2) . . ?
F30 C33 F31 107.8(2) . . ?
F31 C33 C32 107.9(2) . . ?
F31 C33 C34 106.5(2) . . ?
F32 C34 C33 111.3(2) . . ?
F32 C34 F34 106.6(3) . . ?
F33 C34 C33 111.5(3) . . ?
F33 C34 F32 110.4(3) . . ?
F33 C34 F34 106.8(3) . . ?
F34 C34 C33 110.1(3) . . ?
F35 C35 C36 109.8(2) . . ?
F35 C35 F36 107.6(2) . . ?
F36 C35 C36 110.4(2) . . ?
F37 C35 C36 110.5(2) . . ?
F37 C35 F35 108.3(2) . . ?
F37 C35 F36 110.1(2) . . ?
C35 C36 C37 113.9(2) . . ?
F38 C36 C35 108.07(19) . . ?
F38 C36 C37 108.94(17) . . ?
F39 C36 C35 107.94(18) . . ?
F39 C36 C37 110.05(18) . . ?
F39 C36 F38 107.7(2) . . ?
C38 C37 C36 113.51(19) . . ?
F40 C37 C36 108.47(17) . . ?
F40 C37 C38 108.69(18) . . ?
F40 C37 F41 108.96(19) . . ?
F41 C37 C36 107.96(18) . . ?
F41 C37 C38 109.15(16) . . ?
C37 C38 C39 114.05(19) . . ?
F42 C38 C37 108.48(18) . . ?
F42 C38 C39 108.35(17) . . ?
F42 C38 F43 109.09(19) . . ?
F43 C38 C37 108.41(16) . . ?
F43 C38 C39 108.38(17) . . ?
C40 C39 C38 114.40(19) . . ?
F44 C39 C38 107.99(17) . . ?
F44 C39 C40 108.38(18) . . ?
F45 C39 C38 108.12(17) . . ?
F45 C39 C40 109.20(17) . . ?
F45 C39 F44 108.62(19) . . ?
C39 C40 C41 113.76(18) . . ?
F46 C40 C39 108.46(17) . . ?
F46 C40 C41 109.70(17) . . ?
F46 C40 F47 107.94(19) . . ?
F47 C40 C39 108.68(18) . . ?
F47 C40 C41 108.15(17) . . ?
C42 C41 C40 115.92(18) . . ?
F48 C41 C40 107.39(17) . . ?
F48 C41 C42 108.37(18) . . ?
F49 C41 C40 108.97(18) . . ?
F49 C41 C42 108.09(18) . . ?
F49 C41 F48 107.83(18) . . ?
C43 C42 C41 114.35(18) . . ?
F50 C42 C41 106.21(18) . . ?
F50 C42 C43 110.52(18) . . ?
F51 C42 C41 106.75(17) . . ?
F51 C42 C43 111.51(19) . . ?
F51 C42 F50 107.09(18) . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 C48 119.51(19) . . ?
C48 C43 C42 120.2(2) . . ?
C43 C44 C45 120.6(2) . . ?
C44 C45 C46 119.9(2) . . ?
C45 C46 N5 122.33(19) . . ?
C47 C46 C45 119.47(18) . . ?
C47 C46 N5 118.18(19) . . ?
C48 C47 C46 120.2(2) . . ?
C47 C48 C43 120.3(2) . . ?
N6 C49 N5 114.97(19) . . ?
O3 C49 N5 122.69(18) . . ?
O3 C49 N6 122.33(19) . . ?
N6 C50 C51 111.81(18) . . ?
C50 C51 C51 111.4(2) . 2_576 ?
C54 C52 C53 36.3(13) . . ?
C52 C53 C53 116.8(5) . 2_666 ?
C54 C53 C52 152.8(18) 2_666 . ?
C54 C53 C52 68(2) . . ?
C54 C53 C53 48.7(19) . 2_666 ?
C54 C53 C53 36.0(16) 2_666 2_666 ?
C54 C53 C54 85(3) . 2_666 ?
C54 C53 O4 160(2) . . ?
C54 C53 O4 76.0(18) 2_666 . ?
O4 C53 C52 131.2(5) . . ?
O4 C53 C53 111.9(6) . 2_666 ?
C52 C54 O4 136(2) . 2_666 ?
C53 C54 C52 76(2) . . ?
C53 C54 C52 171(3) 2_666 . ?
C53 C54 C53 95(3) . 2_666 ?
C53 C54 C54 55(2) . 2_666 ?
C53 C54 C54 40.0(17) 2_666 2_666 ?
C53 C54 O4 52.9(15) 2_666 2_666 ?
C53 C54 O4 148(3) . 2_666 ?
C54 C54 C52 131(4) 2_666 . ?
C54 C54 O4 93(3) 2_666 2_666 ?
C15 N1 C12 126.37(19) . . ?
C15 N2 C16 121.16(19) . . ?
C20 N3 C19 121.17(18) . . ?
C20 N4 C21 127.27(18) . . ?
C49 N5 C46 125.19(18) . . ?
C49 N6 C50 119.04(18) . . ?
C53 O4 C54 51.1(12) . 2_666 ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-butanone'
_exptl_crystal_preparation       gelator
