# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1503298'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_cell_length_a                   10.6269(3)
_cell_length_b                   14.9210(5)
_cell_length_c                   17.4851(7)
_cell_angle_alpha                108.065(3)
_cell_angle_beta                 102.085(3)
_cell_angle_gamma                91.766(2)
_cell_volume                     2563.73(11)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C65 H42 F6 N4 O11 
# Dc =      1.51 Fooo =   1204.00 Mu =     10.06 M =   1169.06
# Found Formula = C65 H42 F6 N4 O11 
# Dc =      1.51 FOOO =   1204.00 Mu =     10.06 M =   1169.06

_chemical_formula_sum            'C65 H42 F6 N4 O11'
_chemical_formula_moiety         'C65 H42 F6 N4 O11'
_chemical_compound_source        ?
_chemical_formula_weight         1169.06


_cell_measurement_reflns_used    8183
_cell_measurement_theta_min      3
_cell_measurement_theta_max      63
_cell_measurement_temperature    150

_exptl_crystal_description       rhombohedron
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.105
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_max          0.195

_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    1.006

# Sheldrick geometric approximatio 0.85 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            21148
_reflns_number_total             8183
_diffrn_reflns_av_R_equivalents  0.029
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8183 
# Theoretical number of reflections is about 16646 


_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         63.150
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        63.150
_diffrn_measured_fraction_theta_full 0.982


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.03
_oxford_diffrn_Wilson_scale      0.12

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.50


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     747
_refine_ls_number_parameters     920
_oxford_refine_ls_R_factor_ref   0.0616
_refine_ls_wR_factor_ref         0.0999
_refine_ls_goodness_of_fit_ref   0.9721
_refine_ls_shift/su_max          0.0243700
_refine_ls_shift/su_mean         0.0010661


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8183
_refine_ls_R_factor_all          0.0616
_refine_ls_wR_factor_all         0.0999

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6639
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_gt          0.0927



_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 771. 0.119E+04 579. 144. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.4505(2) 0.62268(18) 0.47860(17) 0.0371 1.0000 Uani D . . . . .
C2 C 0.4512(3) 0.61722(19) 0.39807(18) 0.0428 1.0000 Uani D . . . . .
C3 C 0.3648(3) 0.6623(2) 0.35623(18) 0.0474 1.0000 Uani D . . . . .
C4 C 0.2775(3) 0.7140(2) 0.3952(2) 0.0518 1.0000 Uani D . . . . .
C5 C 0.2758(3) 0.7200(2) 0.47557(19) 0.0474 1.0000 Uani D . . . . .
C6 C 0.3630(2) 0.67422(19) 0.51681(17) 0.0368 1.0000 Uani D . . . . .
N7 N 0.3657(2) 0.68492(15) 0.60244(14) 0.0353 1.0000 Uani . . . . . .
C8 C 0.3994(2) 0.77649(19) 0.65988(18) 0.0351 1.0000 Uani . . . . . .
O9 O 0.43172(19) 0.84217(13) 0.63839(12) 0.0432 1.0000 Uani . . . . . .
C10 C 0.3959(2) 0.78862(18) 0.74629(17) 0.0312 1.0000 Uani D . . . . .
C11 C 0.3758(2) 0.70762(18) 0.76999(17) 0.0307 1.0000 Uani . . . . . .
C12 C 0.3508(2) 0.61622(18) 0.71145(17) 0.0335 1.0000 Uani D . . . . .
C13 C 0.3398(3) 0.60273(19) 0.62246(18) 0.0380 1.0000 Uani . . . . . .
O14 O 0.3114(2) 0.52623(14) 0.56900(13) 0.0470 1.0000 Uani . . . . . .
C15 C 0.3328(3) 0.53857(19) 0.73658(18) 0.0400 1.0000 Uani D . . . . .
C16 C 0.3422(3) 0.55064(19) 0.82026(19) 0.0399 1.0000 Uani D . . . . .
C17 C 0.3643(2) 0.63904(18) 0.87828(17) 0.0342 1.0000 Uani D . . . . .
C18 C 0.3807(2) 0.71973(18) 0.85405(16) 0.0303 1.0000 Uani . . . . . .
C19 C 0.4005(2) 0.81147(18) 0.91208(17) 0.0329 1.0000 Uani D . . . . .
C20 C 0.4165(2) 0.88928(18) 0.88720(18) 0.0367 1.0000 Uani D . . . . .
C21 C 0.4152(2) 0.87761(18) 0.80443(17) 0.0349 1.0000 Uani D . . . . .
C22 C 0.4055(2) 0.8247(2) 1.00046(18) 0.0369 1.0000 Uani . . . . . .
O23 O 0.4227(2) 0.90260(14) 1.05258(12) 0.0452 1.0000 Uani . . . . . .
N24 N 0.3897(2) 0.74234(16) 1.02167(14) 0.0359 1.0000 Uani D . . . . .
C25 C 0.3696(3) 0.6505(2) 0.96606(18) 0.0381 1.0000 Uani . . . . . .
O26 O 0.3568(2) 0.58313(14) 0.98997(13) 0.0505 1.0000 Uani . . . . . .
C27 C 0.3995(3) 0.7535(2) 1.10973(18) 0.0439 1.0000 Uani D . . . . .
C28 C 0.2698(3) 0.7394(2) 1.13024(18) 0.0482 1.0000 Uani D . . . . .
O29 O 0.18579(19) 0.79968(14) 1.10277(12) 0.0446 1.0000 Uani D . . . . .
C30 C 0.0750(3) 0.8140(2) 1.13742(19) 0.0527 1.0000 Uani D . . . . .
C31 C -0.0075(3) 0.7251(3) 1.12741(19) 0.0547 1.0000 Uani D . . . . .
O32 O -0.04162(19) 0.66797(15) 1.04278(12) 0.0458 1.0000 Uani D . . . . .
C33 C -0.1475(3) 0.5976(2) 1.02290(18) 0.0455 1.0000 Uani D . . . . .
C34 C -0.2772(3) 0.6347(2) 1.00097(18) 0.0457 1.0000 Uani D . . . . .
N35 N -0.2792(2) 0.67845(17) 0.93519(14) 0.0397 1.0000 Uani D . . . . .
C36 C -0.2915(3) 0.6158(2) 0.85513(18) 0.0404 1.0000 Uani . . . . . .
O37 O -0.3076(2) 0.53078(15) 0.84064(13) 0.0503 1.0000 Uani . . . . . .
C38 C -0.2835(2) 0.65869(19) 0.78973(17) 0.0337 1.0000 Uani D . . . . .
C39 C -0.2735(2) 0.75763(19) 0.80900(16) 0.0315 1.0000 Uani . . . . . .
C40 C -0.2652(2) 0.8184(2) 0.89059(16) 0.0350 1.0000 Uani D . . . . .
C41 C -0.2638(3) 0.7768(2) 0.95794(19) 0.0408 1.0000 Uani . . . . . .
O42 O -0.2518(2) 0.82653(16) 1.02939(13) 0.0552 1.0000 Uani . . . . . .
C43 C -0.2595(3) 0.9145(2) 0.90678(17) 0.0382 1.0000 Uani D . . . . .
C44 C -0.2628(2) 0.95421(19) 0.84357(17) 0.0372 1.0000 Uani D . . . . .
C45 C -0.2698(2) 0.89662(18) 0.76367(16) 0.0321 1.0000 Uani D . . . . .
C46 C -0.2727(2) 0.79750(19) 0.74558(16) 0.0305 1.0000 Uani . . . . . .
C47 C -0.2760(2) 0.73685(18) 0.66473(16) 0.0310 1.0000 Uani D . . . . .
C48 C -0.2811(2) 0.64014(18) 0.64794(16) 0.0337 1.0000 Uani D . . . . .
C49 C -0.2871(2) 0.60125(18) 0.71082(17) 0.0359 1.0000 Uani D . . . . .
C50 C -0.2743(2) 0.77813(18) 0.59828(16) 0.0320 1.0000 Uani . . . . . .
O51 O -0.26722(18) 0.72961(13) 0.52916(11) 0.0378 1.0000 Uani . . . . . .
N52 N -0.2844(2) 0.87454(15) 0.61638(13) 0.0326 1.0000 Uani . . . . . .
C53 C -0.2828(3) 0.93815(19) 0.69610(16) 0.0340 1.0000 Uani . . . . . .
O54 O -0.2922(2) 1.02152(13) 0.70618(12) 0.0442 1.0000 Uani . . . . . .
C55 C -0.3102(3) 0.91135(18) 0.54744(17) 0.0378 1.0000 Uani D . . . . .
C56 C -0.2209(3) 0.9750(2) 0.54064(19) 0.0517 1.0000 Uani D . . . . .
C57 C -0.2509(4) 1.0094(2) 0.4733(2) 0.0644 1.0000 Uani D . . . . .
C58 C -0.3675(4) 0.9778(2) 0.4159(2) 0.0641 1.0000 Uani D . . . . .
C59 C -0.4547(3) 0.9136(2) 0.42335(18) 0.0519 1.0000 Uani D . . . . .
C60 C -0.4272(3) 0.8810(2) 0.49009(17) 0.0419 1.0000 Uani D . . . . .
F61 F 0.41315(19) 0.28987(19) 0.72896(13) 0.0840 1.0000 Uani . . . . . .
C62 C 0.2952(3) 0.2579(2) 0.72622(19) 0.0457 1.0000 Uani D . . . . .
F63 F 0.3001(2) 0.18297(14) 0.75212(12) 0.0646 1.0000 Uani . . . . . .
F64 F 0.2508(2) 0.32493(14) 0.78161(12) 0.0666 1.0000 Uani . . . . . .
C65 C 0.2116(3) 0.2345(2) 0.63944(17) 0.0395 1.0000 Uani D . . . . .
O66 O 0.2058(3) 0.31779(15) 0.61883(14) 0.0611 1.0000 Uani D . . . . .
C67 C 0.0766(3) 0.1950(3) 0.6317(2) 0.0601 1.0000 Uani D . . . . .
F68 F 0.0073(2) 0.17751(19) 0.55442(13) 0.0839 1.0000 Uani . . . . . .
F69 F 0.0719(2) 0.11543(19) 0.64890(16) 0.0906 1.0000 Uani . . . . . .
F70 F 0.0137(2) 0.2542(2) 0.68077(15) 0.0970 1.0000 Uani . . . . . .
C71 C 0.0980(4) 0.94668(18) 0.73375(9) 0.0510 0.527(6) Uani D . P 1 2 .
C72 C 0.0996(4) 0.9649(2) 0.77106(9) 0.0497 0.473(6) Uani D . P 1 1 .
C73 C 0.0784(4) 0.89465(10) 0.69253(17) 0.0445 0.473(6) Uani D . P 1 1 .
C74 C 0.0753(4) 0.86261(9) 0.66252(18) 0.0493 0.527(6) Uani D . P 1 2 .
C75 C 0.0575(4) 0.7760(2) 0.6715(2) 0.0471 0.527(6) Uani D . P 1 2 .
C76 C 0.0578(5) 0.8012(2) 0.6855(2) 0.0454 0.473(6) Uani D . P 1 1 .
C77 C 0.0352(5) 0.72804(11) 0.60952(17) 0.0489 0.473(6) Uani D . P 1 1 .
C78 C 0.0351(4) 0.69039(9) 0.60399(18) 0.0482 0.527(6) Uani D . P 1 2 .
C79 C 0.0158(5) 0.63477(18) 0.60258(18) 0.0507 0.473(6) Uani D . P 1 1 .
C80 C 0.0166(5) 0.6027(2) 0.61310(16) 0.0516 0.527(6) Uani D . P 1 2 .
C81 C 0.0162(5) 0.6076(2) 0.6743(2) 0.0512 0.473(6) Uani D . P 1 1 .
C82 C 0.0199(4) 0.5951(2) 0.6923(2) 0.0477 0.527(6) Uani D . P 1 2 .
C83 C -0.0049(5) 0.51501(17) 0.66766(19) 0.0643 0.473(6) Uani D . P 1 1 .
C84 C 0.0015(4) 0.50890(18) 0.70197(17) 0.0497 0.527(6) Uani D . P 1 2 .
C85 C -0.0050(4) 0.4905(2) 0.73989(9) 0.0613 0.473(6) Uani D . P 1 1 .
C86 C 0.0033(4) 0.50411(18) 0.78025(9) 0.0537 0.527(6) Uani D . P 1 2 .
C87 C 0.0167(4) 0.55944(10) 0.81888(17) 0.0436 0.473(6) Uani D . P 1 1 .
C88 C 0.0245(4) 0.58743(9) 0.85179(19) 0.0496 0.527(6) Uani D . P 1 2 .
C89 C 0.0380(4) 0.6539(2) 0.8257(2) 0.0390 0.473(6) Uani D . P 1 1 .
C90 C 0.0443(4) 0.6739(2) 0.8424(2) 0.0434 0.527(6) Uani D . P 1 2 .
C91 C 0.0383(7) 0.6796(2) 0.7521(2) 0.0413 0.473(6) Uani D . P 1 1 .
C92 C 0.0419(7) 0.6798(2) 0.7617(2) 0.0404 0.527(6) Uani D . P 1 2 .
C93 C 0.0605(7) 0.7710(2) 0.7530(2) 0.0406 0.527(6) Uani D . P 1 2 .
C94 C 0.0586(7) 0.7765(2) 0.7601(2) 0.0389 0.473(6) Uani D . P 1 1 .
C95 C 0.0813(4) 0.8543(2) 0.82160(19) 0.0432 0.527(6) Uani D . P 1 2 .
C96 C 0.0790(5) 0.8470(2) 0.8367(2) 0.0414 0.473(6) Uani D . P 1 1 .
C97 C 0.1004(4) 0.94432(18) 0.81144(16) 0.0419 0.527(6) Uani D . P 1 2 .
C98 C 0.1004(5) 0.94361(17) 0.84319(19) 0.0490 0.473(6) Uani D . P 1 1 .
C99 C 0.0834(4) 0.84607(19) 0.89921(16) 0.0387 0.527(6) Uani D . P 1 2 .
C100 C 0.0786(5) 0.81922(18) 0.90831(18) 0.0321 0.473(6) Uani D . P 1 1 .
C101 C 0.0607(5) 0.72825(11) 0.90327(17) 0.0347 0.473(6) Uani D . P 1 1 .
C102 C 0.0657(4) 0.75975(9) 0.91005(18) 0.0341 0.527(6) Uani D . P 1 2 .
H11 H 0.5092 0.5917 0.5076 0.0470 1.0000 Uiso D . . . . .
H21 H 0.5127 0.5829 0.3719 0.0530 1.0000 Uiso D . . . . .
H31 H 0.3660 0.6592 0.3011 0.0588 1.0000 Uiso D . . . . .
H41 H 0.2200 0.7467 0.3677 0.0648 1.0000 Uiso D . . . . .
H51 H 0.2159 0.7547 0.5026 0.0590 1.0000 Uiso D . . . . .
H151 H 0.3142 0.4781 0.6976 0.0507 1.0000 Uiso D . . . . .
H161 H 0.3327 0.4981 0.8368 0.0499 1.0000 Uiso D . . . . .
H201 H 0.4293 0.9505 0.9254 0.0455 1.0000 Uiso D . . . . .
H211 H 0.4287 0.9294 0.7881 0.0417 1.0000 Uiso D . . . . .
H271 H 0.4391 0.8171 1.1416 0.0533 1.0000 Uiso D . . . . .
H272 H 0.4552 0.7077 1.1235 0.0542 1.0000 Uiso D . . . . .
H281 H 0.2832 0.7553 1.1902 0.0590 1.0000 Uiso D . . . . .
H282 H 0.2280 0.6738 1.1031 0.0585 1.0000 Uiso D . . . . .
H301 H 0.1031 0.8492 1.1978 0.0649 1.0000 Uiso D . . . . .
H302 H 0.0192 0.8527 1.1092 0.0648 1.0000 Uiso D . . . . .
H311 H -0.0865 0.7425 1.1490 0.0676 1.0000 Uiso D . . . . .
H312 H 0.0436 0.6886 1.1599 0.0674 1.0000 Uiso D . . . . .
H332 H -0.1455 0.5747 1.0694 0.0567 1.0000 Uiso D . . . . .
H331 H -0.1370 0.5444 0.9750 0.0561 1.0000 Uiso D . . . . .
H341 H -0.2949 0.6822 1.0491 0.0567 1.0000 Uiso D . . . . .
H342 H -0.3453 0.5809 0.9799 0.0562 1.0000 Uiso D . . . . .
H431 H -0.2553 0.9535 0.9610 0.0477 1.0000 Uiso D . . . . .
H441 H -0.2616 1.0194 0.8557 0.0468 1.0000 Uiso D . . . . .
H481 H -0.2805 0.6010 0.5949 0.0423 1.0000 Uiso D . . . . .
H491 H -0.2933 0.5352 0.6982 0.0442 1.0000 Uiso D . . . . .
H561 H -0.1419 0.9931 0.5792 0.0632 1.0000 Uiso D . . . . .
H571 H -0.1908 1.0518 0.4678 0.0788 1.0000 Uiso D . . . . .
H581 H -0.3856 1.0008 0.3713 0.0780 1.0000 Uiso D . . . . .
H591 H -0.5341 0.8922 0.3832 0.0654 1.0000 Uiso D . . . . .
H601 H -0.4890 0.8380 0.4966 0.0523 1.0000 Uiso D . . . . .
H651 H 0.2517 0.1862 0.6020 0.0486 1.0000 Uiso D . . . . .
H711 H 0.1125 1.0057 0.7266 0.0663 0.527(6) Uiso D . P 1 2 .
H721 H 0.1140 1.0293 0.7748 0.0652 0.473(6) Uiso D . P 1 1 .
H731 H 0.0782 0.9114 0.6455 0.0580 0.473(6) Uiso D . P 1 1 .
H741 H 0.0726 0.8669 0.6100 0.0609 0.527(6) Uiso D . P 1 2 .
H771 H 0.0329 0.7442 0.5619 0.0612 0.473(6) Uiso D . P 1 1 .
H781 H 0.0327 0.6939 0.5511 0.0592 0.527(6) Uiso D . P 1 2 .
H791 H 0.0021 0.5881 0.5518 0.0654 0.473(6) Uiso D . P 1 1 .
H801 H 0.0014 0.5470 0.5671 0.0640 0.527(6) Uiso D . P 1 2 .
H831 H -0.0196 0.4681 0.6163 0.0780 0.473(6) Uiso D . P 1 1 .
H841 H -0.0122 0.4534 0.6564 0.0630 0.527(6) Uiso D . P 1 2 .
H851 H -0.0204 0.4259 0.7353 0.0742 0.473(6) Uiso D . P 1 1 .
H861 H -0.0100 0.4446 0.7871 0.0675 0.527(6) Uiso D . P 1 2 .
H871 H 0.0171 0.5418 0.8663 0.0581 0.473(6) Uiso D . P 1 1 .
H881 H 0.0248 0.5829 0.9045 0.0631 0.527(6) Uiso D . P 1 2 .
H971 H 0.1139 1.0008 0.8572 0.0549 0.527(6) Uiso D . P 1 2 .
H981 H 0.1140 0.9919 0.8949 0.0624 0.473(6) Uiso D . P 1 1 .
H991 H 0.0970 0.9028 0.9449 0.0535 0.527(6) Uiso D . P 1 2 .
H1001 H 0.0908 0.8674 0.9594 0.0443 0.473(6) Uiso D . P 1 1 .
H1011 H 0.0632 0.7127 0.9514 0.0450 0.473(6) Uiso D . P 1 1 .
H1021 H 0.0670 0.7569 0.9637 0.0430 0.527(6) Uiso D . P 1 2 .
H662 H 0.2182 0.3051 0.5708 0.0935 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.288(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.387(4) yes
C1 . C6 . 1.373(4) yes
C1 . H11 . 0.944 no
C2 . C3 . 1.376(4) yes
C2 . H21 . 0.948 no
C3 . C4 . 1.379(4) yes
C3 . H31 . 0.953 no
C4 . C5 . 1.384(4) yes
C4 . H41 . 0.940 no
C5 . C6 . 1.381(4) yes
C5 . H51 . 0.945 no
C6 . N7 . 1.450(3) yes
N7 . C8 . 1.404(3) yes
N7 . C13 . 1.410(3) yes
C8 . O9 . 1.217(3) yes
C8 . C10 . 1.474(4) yes
C10 . C11 . 1.418(4) yes
C10 . C21 . 1.377(4) yes
C11 . C12 . 1.406(4) yes
C11 . C18 . 1.413(4) yes
C12 . C13 . 1.484(4) yes
C12 . C15 . 1.382(4) yes
C13 . O14 . 1.211(3) yes
C15 . C16 . 1.399(4) yes
C15 . H151 . 0.932 no
C16 . C17 . 1.369(4) yes
C16 . H161 . 0.926 no
C17 . C18 . 1.412(4) yes
C17 . C25 . 1.479(4) yes
C18 . C19 . 1.407(4) yes
C19 . C20 . 1.378(4) yes
C19 . C22 . 1.485(4) yes
C20 . C21 . 1.400(4) yes
C20 . H201 . 0.936 no
C21 . H211 . 0.920 no
C22 . O23 . 1.214(3) yes
C22 . N24 . 1.405(4) yes
N24 . C25 . 1.392(4) yes
N24 . C27 . 1.477(4) yes
C25 . O26 . 1.217(3) yes
C27 . C28 . 1.519(4) yes
C27 . H271 . 0.968 no
C27 . H272 . 0.971 no
C28 . O29 . 1.406(4) yes
C28 . H281 . 0.978 no
C28 . H282 . 0.989 no
O29 . C30 . 1.426(4) yes
C30 . C31 . 1.510(4) yes
C30 . H301 . 0.997 no
C30 . H302 . 1.002 no
C31 . O32 . 1.422(4) yes
C31 . H311 . 1.000 no
C31 . H312 . 0.998 no
O32 . C33 . 1.423(3) yes
C33 . C34 . 1.520(4) yes
C33 . H332 . 0.971 no
C33 . H331 . 0.988 no
C34 . N35 . 1.485(3) yes
C34 . H341 . 0.975 no
C34 . H342 . 0.987 no
N35 . C36 . 1.398(4) yes
N35 . C41 . 1.390(4) yes
C36 . O37 . 1.213(3) yes
C36 . C38 . 1.488(4) yes
C38 . C39 . 1.404(4) yes
C38 . C49 . 1.372(4) yes
C39 . C40 . 1.416(4) yes
C39 . C46 . 1.413(4) yes
C40 . C41 . 1.490(4) yes
C40 . C43 . 1.369(4) yes
C41 . O42 . 1.217(4) yes
C43 . C44 . 1.402(4) yes
C43 . H431 . 0.937 no
C44 . C45 . 1.380(4) yes
C44 . H441 . 0.929 no
C45 . C46 . 1.411(4) yes
C45 . C53 . 1.480(4) yes
C46 . C47 . 1.415(4) yes
C47 . C48 . 1.377(4) yes
C47 . C50 . 1.477(4) yes
C48 . C49 . 1.404(4) yes
C48 . H481 . 0.931 no
C49 . H491 . 0.937 no
C50 . O51 . 1.220(3) yes
C50 . N52 . 1.386(3) yes
N52 . C53 . 1.419(3) yes
N52 . C55 . 1.453(3) yes
C53 . O54 . 1.211(3) yes
C55 . C56 . 1.370(4) yes
C55 . C60 . 1.386(4) yes
C56 . C57 . 1.407(5) yes
C56 . H561 . 0.932 no
C57 . C58 . 1.384(5) yes
C57 . H571 . 0.926 no
C58 . C59 . 1.366(5) yes
C58 . H581 . 0.933 no
C59 . C60 . 1.380(4) yes
C59 . H591 . 0.950 no
C60 . H601 . 0.951 no
F61 . C62 . 1.314(3) yes
C62 . F63 . 1.328(4) yes
C62 . F64 . 1.335(4) yes
C62 . C65 . 1.517(4) yes
C65 . O66 . 1.397(3) yes
C65 . C67 . 1.496(4) yes
C65 . H651 . 0.986 no
O66 . H662 . 0.841 no
C67 . F68 . 1.338(4) yes
C67 . F69 . 1.314(4) yes
C67 . F70 . 1.330(4) yes
C71 . C74 . 1.439(3) yes
C71 . C97 . 1.365(3) yes
C71 . H711 . 0.940 no
C72 . C73 . 1.414(3) yes
C72 . C98 . 1.391(3) yes
C72 . H721 . 0.948 no
C73 . C76 . 1.369(4) yes
C73 . H731 . 0.931 no
C74 . C75 . 1.362(3) yes
C74 . H741 . 0.935 no
C75 . C78 . 1.418(3) yes
C75 . C93 . 1.442(4) yes
C76 . C77 . 1.402(4) yes
C76 . C94 . 1.458(4) yes
C77 . C79 . 1.364(3) yes
C77 . H771 . 0.931 no
C78 . C80 . 1.379(3) yes
C78 . H781 . 0.938 no
C79 . C81 . 1.431(4) yes
C79 . H791 . 0.922 no
C80 . C82 . 1.419(3) yes
C80 . H801 . 0.942 no
C81 . C83 . 1.358(4) yes
C81 . C91 . 1.416(4) yes
C82 . C84 . 1.361(3) yes
C82 . C92 . 1.427(4) yes
C83 . C85 . 1.420(3) yes
C83 . H831 . 0.931 no
C84 . C86 . 1.389(3) yes
C84 . H841 . 0.936 no
C85 . C87 . 1.411(3) yes
C85 . H851 . 0.948 no
C86 . C88 . 1.436(3) yes
C86 . H861 . 0.943 no
C87 . C89 . 1.384(4) yes
C87 . H871 . 0.943 no
C88 . C90 . 1.365(3) yes
C88 . H881 . 0.945 no
C89 . C91 . 1.454(4) yes
C89 . C101 . 1.429(4) yes
C90 . C92 . 1.437(4) yes
C90 . C102 . 1.422(3) yes
C91 . C94 . 1.415(4) yes
C92 . C93 . 1.428(4) yes
C93 . C95 . 1.407(4) yes
C94 . C96 . 1.393(4) yes
C95 . C97 . 1.422(3) yes
C95 . C99 . 1.396(3) yes
C96 . C98 . 1.418(4) yes
C96 . C100 . 1.436(4) yes
C97 . H971 . 0.947 no
C98 . H981 . 0.945 no
C99 . C102 . 1.372(3) yes
C99 . H991 . 0.950 no
C100 . C101 . 1.337(3) yes
C100 . H1001 . 0.938 no
C101 . H1011 . 0.935 no
C102 . H1021 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 119.4(3) yes
C2 . C1 . H11 . 121.0 no
C6 . C1 . H11 . 119.5 no
C1 . C2 . C3 . 120.6(3) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 119.7 no
C2 . C3 . C4 . 119.5(3) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 120.4(3) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 119.5(3) yes
C4 . C5 . H51 . 121.0 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C1 . 120.6(3) yes
C5 . C6 . N7 . 119.3(2) yes
C1 . C6 . N7 . 120.1(2) yes
C6 . N7 . C8 . 117.1(2) yes
C6 . N7 . C13 . 118.0(2) yes
C8 . N7 . C13 . 124.9(2) yes
N7 . C8 . O9 . 120.6(3) yes
N7 . C8 . C10 . 117.3(2) yes
O9 . C8 . C10 . 122.1(3) yes
C8 . C10 . C11 . 119.5(2) yes
C8 . C10 . C21 . 120.6(2) yes
C11 . C10 . C21 . 119.9(2) yes
C10 . C11 . C12 . 121.1(2) yes
C10 . C11 . C18 . 119.0(2) yes
C12 . C11 . C18 . 119.9(2) yes
C11 . C12 . C13 . 120.5(2) yes
C11 . C12 . C15 . 119.8(3) yes
C13 . C12 . C15 . 119.7(2) yes
C12 . C13 . N7 . 116.2(2) yes
C12 . C13 . O14 . 123.2(3) yes
N7 . C13 . O14 . 120.7(3) yes
C12 . C15 . C16 . 120.1(3) yes
C12 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 121.2(3) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 119.8(3) yes
C16 . C17 . C25 . 120.4(2) yes
C18 . C17 . C25 . 119.8(2) yes
C11 . C18 . C17 . 119.2(2) yes
C11 . C18 . C19 . 119.8(2) yes
C17 . C18 . C19 . 121.0(2) yes
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . C22 . 120.1(2) yes
C20 . C19 . C22 . 119.8(2) yes
C19 . C20 . C21 . 120.3(2) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 119.1 no
C20 . C21 . C10 . 120.8(2) yes
C20 . C21 . H211 . 120.4 no
C10 . C21 . H211 . 118.8 no
C19 . C22 . O23 . 122.3(3) yes
C19 . C22 . N24 . 116.8(2) yes
O23 . C22 . N24 . 120.9(3) yes
C22 . N24 . C25 . 124.7(2) yes
C22 . N24 . C27 . 117.8(2) yes
C25 . N24 . C27 . 117.4(2) yes
C17 . C25 . N24 . 117.5(2) yes
C17 . C25 . O26 . 122.2(3) yes
N24 . C25 . O26 . 120.3(3) yes
N24 . C27 . C28 . 113.7(2) yes
N24 . C27 . H271 . 107.2 no
C28 . C27 . H271 . 108.9 no
N24 . C27 . H272 . 107.7 no
C28 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.8 no
C27 . C28 . O29 . 109.1(2) yes
C27 . C28 . H281 . 108.7 no
O29 . C28 . H281 . 109.5 no
C27 . C28 . H282 . 112.6 no
O29 . C28 . H282 . 107.5 no
H281 . C28 . H282 . 109.5 no
C28 . O29 . C30 . 115.1(2) yes
O29 . C30 . C31 . 115.6(3) yes
O29 . C30 . H301 . 109.4 no
C31 . C30 . H301 . 107.3 no
O29 . C30 . H302 . 107.3 no
C31 . C30 . H302 . 107.4 no
H301 . C30 . H302 . 109.8 no
C30 . C31 . O32 . 109.9(2) yes
C30 . C31 . H311 . 109.6 no
O32 . C31 . H311 . 110.9 no
C30 . C31 . H312 . 108.7 no
O32 . C31 . H312 . 108.6 no
H311 . C31 . H312 . 109.1 no
C31 . O32 . C33 . 114.1(2) yes
O32 . C33 . C34 . 112.3(2) yes
O32 . C33 . H332 . 109.5 no
C34 . C33 . H332 . 109.3 no
O32 . C33 . H331 . 107.7 no
C34 . C33 . H331 . 109.1 no
H332 . C33 . H331 . 108.8 no
C33 . C34 . N35 . 110.8(2) yes
C33 . C34 . H341 . 110.9 no
N35 . C34 . H341 . 108.4 no
C33 . C34 . H342 . 108.5 no
N35 . C34 . H342 . 108.2 no
H341 . C34 . H342 . 109.9 no
C34 . N35 . C36 . 116.2(2) yes
C34 . N35 . C41 . 118.3(2) yes
C36 . N35 . C41 . 125.5(2) yes
N35 . C36 . O37 . 120.9(3) yes
N35 . C36 . C38 . 116.8(2) yes
O37 . C36 . C38 . 122.3(3) yes
C36 . C38 . C39 . 119.8(2) yes
C36 . C38 . C49 . 119.8(2) yes
C39 . C38 . C49 . 120.4(2) yes
C38 . C39 . C40 . 121.4(2) yes
C38 . C39 . C46 . 119.4(2) yes
C40 . C39 . C46 . 119.2(2) yes
C39 . C40 . C41 . 119.4(3) yes
C39 . C40 . C43 . 119.9(2) yes
C41 . C40 . C43 . 120.7(3) yes
C40 . C41 . N35 . 117.0(3) yes
C40 . C41 . O42 . 121.5(3) yes
N35 . C41 . O42 . 121.5(3) yes
C40 . C43 . C44 . 121.1(3) yes
C40 . C43 . H431 . 118.7 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 120.2(3) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 119.9(2) yes
C44 . C45 . C53 . 120.0(2) yes
C46 . C45 . C53 . 119.9(2) yes
C39 . C46 . C45 . 119.6(2) yes
C39 . C46 . C47 . 119.2(2) yes
C45 . C46 . C47 . 121.2(2) yes
C46 . C47 . C48 . 120.4(2) yes
C46 . C47 . C50 . 119.4(2) yes
C48 . C47 . C50 . 120.2(2) yes
C47 . C48 . C49 . 119.8(2) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 120.5 no
C48 . C49 . C38 . 120.8(2) yes
C48 . C49 . H491 . 119.0 no
C38 . C49 . H491 . 120.2 no
C47 . C50 . O51 . 121.9(2) yes
C47 . C50 . N52 . 117.6(2) yes
O51 . C50 . N52 . 120.5(2) yes
C50 . N52 . C53 . 124.8(2) yes
C50 . N52 . C55 . 117.4(2) yes
C53 . N52 . C55 . 117.6(2) yes
C45 . C53 . N52 . 116.4(2) yes
C45 . C53 . O54 . 123.4(2) yes
N52 . C53 . O54 . 120.3(2) yes
N52 . C55 . C56 . 120.3(3) yes
N52 . C55 . C60 . 118.1(2) yes
C56 . C55 . C60 . 121.6(3) yes
C55 . C56 . C57 . 118.2(3) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 121.8 no
C56 . C57 . C58 . 119.7(3) yes
C56 . C57 . H571 . 118.8 no
C58 . C57 . H571 . 121.5 no
C57 . C58 . C59 . 121.2(3) yes
C57 . C58 . H581 . 118.6 no
C59 . C58 . H581 . 120.2 no
C58 . C59 . C60 . 119.5(3) yes
C58 . C59 . H591 . 120.2 no
C60 . C59 . H591 . 120.3 no
C55 . C60 . C59 . 119.8(3) yes
C55 . C60 . H601 . 120.4 no
C59 . C60 . H601 . 119.8 no
F61 . C62 . F63 . 109.2(3) yes
F61 . C62 . F64 . 106.8(3) yes
F63 . C62 . F64 . 106.1(2) yes
F61 . C62 . C65 . 110.2(2) yes
F63 . C62 . C65 . 111.9(2) yes
F64 . C62 . C65 . 112.4(3) yes
C62 . C65 . O66 . 108.2(2) yes
C62 . C65 . C67 . 112.8(2) yes
O66 . C65 . C67 . 108.5(3) yes
C62 . C65 . H651 . 107.6 no
O66 . C65 . H651 . 111.7 no
C67 . C65 . H651 . 108.0 no
C65 . O66 . H662 . 107.6 no
C65 . C67 . F68 . 110.0(3) yes
C65 . C67 . F69 . 113.1(3) yes
F68 . C67 . F69 . 107.5(3) yes
C65 . C67 . F70 . 113.1(3) yes
F68 . C67 . F70 . 106.3(3) yes
F69 . C67 . F70 . 106.4(3) yes
C74 . C71 . C97 . 122.79(7) yes
C74 . C71 . H711 . 118.7 no
C97 . C71 . H711 . 118.6 no
C73 . C72 . C98 . 122.79(7) yes
C73 . C72 . H721 . 118.7 no
C98 . C72 . H721 . 118.5 no
C72 . C73 . C76 . 119.78(7) yes
C72 . C73 . H731 . 120.6 no
C76 . C73 . H731 . 119.7 no
C71 . C74 . C75 . 119.83(7) yes
C71 . C74 . H741 . 120.6 no
C75 . C74 . H741 . 119.6 no
C74 . C75 . C78 . 122.70(7) yes
C74 . C75 . C93 . 118.71(7) yes
C78 . C75 . C93 . 118.60(7) yes
C73 . C76 . C77 . 122.68(7) yes
C73 . C76 . C94 . 118.73(7) yes
C77 . C76 . C94 . 118.59(7) yes
C76 . C77 . C79 . 122.72(7) yes
C76 . C77 . H771 . 118.3 no
C79 . C77 . H771 . 119.0 no
C75 . C78 . C80 . 122.67(7) yes
C75 . C78 . H781 . 118.3 no
C80 . C78 . H781 . 119.0 no
C77 . C79 . C81 . 120.40(7) yes
C77 . C79 . H791 . 120.9 no
C81 . C79 . H791 . 118.7 no
C78 . C80 . C82 . 120.33(7) yes
C78 . C80 . H801 . 120.9 no
C82 . C80 . H801 . 118.7 no
C79 . C81 . C83 . 120.72(7) yes
C79 . C81 . C91 . 118.47(7) yes
C83 . C81 . C91 . 120.81(7) yes
C80 . C82 . C84 . 120.79(7) yes
C80 . C82 . C92 . 118.48(7) yes
C84 . C82 . C92 . 120.74(7) yes
C81 . C83 . C85 . 119.35(7) yes
C81 . C83 . H831 . 120.4 no
C85 . C83 . H831 . 120.3 no
C82 . C84 . C86 . 119.26(7) yes
C82 . C84 . H841 . 120.5 no
C86 . C84 . H841 . 120.2 no
C83 . C85 . C87 . 122.05(7) yes
C83 . C85 . H851 . 119.4 no
C87 . C85 . H851 . 118.5 no
C84 . C86 . C88 . 122.04(7) yes
C84 . C86 . H861 . 119.5 no
C88 . C86 . H861 . 118.5 no
C85 . C87 . C89 . 118.71(7) yes
C85 . C87 . H871 . 120.9 no
C89 . C87 . H871 . 120.4 no
C86 . C88 . C90 . 118.82(7) yes
C86 . C88 . H881 . 120.9 no
C90 . C88 . H881 . 120.2 no
C87 . C89 . C91 . 119.59(7) yes
C87 . C89 . C101 . 122.39(7) yes
C91 . C89 . C101 . 118.02(7) yes
C88 . C90 . C92 . 119.66(7) yes
C88 . C90 . C102 . 122.30(7) yes
C92 . C90 . C102 . 118.03(7) yes
C89 . C91 . C81 . 119.50(7) yes
C89 . C91 . C94 . 118.86(7) yes
C81 . C91 . C94 . 121.64(7) yes
C90 . C92 . C82 . 119.48(7) yes
C90 . C92 . C93 . 118.80(7) yes
C82 . C92 . C93 . 121.72(7) yes
C75 . C93 . C92 . 118.21(7) yes
C75 . C93 . C95 . 120.46(7) yes
C92 . C93 . C95 . 121.33(7) yes
C76 . C94 . C91 . 118.17(7) yes
C76 . C94 . C96 . 120.48(7) yes
C91 . C94 . C96 . 121.35(7) yes
C93 . C95 . C97 . 120.28(7) yes
C93 . C95 . C99 . 118.42(7) yes
C97 . C95 . C99 . 121.30(7) yes
C94 . C96 . C98 . 120.25(7) yes
C94 . C96 . C100 . 118.40(7) yes
C98 . C96 . C100 . 121.34(7) yes
C95 . C97 . C71 . 117.93(7) yes
C95 . C97 . H971 . 120.9 no
C71 . C97 . H971 . 121.2 no
C96 . C98 . C72 . 117.97(7) yes
C96 . C98 . H981 . 120.8 no
C72 . C98 . H981 . 121.2 no
C95 . C99 . C102 . 121.97(7) yes
C95 . C99 . H991 . 117.5 no
C102 . C99 . H991 . 120.5 no
C96 . C100 . C101 . 121.94(7) yes
C96 . C100 . H1001 . 117.6 no
C101 . C100 . H1001 . 120.4 no
C89 . C101 . C100 . 121.42(7) yes
C89 . C101 . H1011 . 119.0 no
C100 . C101 . H1011 . 119.6 no
C90 . C102 . C99 . 121.44(7) yes
C90 . C102 . H1021 . 119.0 no
C99 . C102 . H1021 . 119.6 no


_chemical_name_systematic        
" 7,7'-((ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(2-phenylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) and pyrene"
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Vapour diffusion of chloroform/hexafluoropropan-2-ol in methanol'
