# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1985895'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-03-31 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. 
;
_refine_special_details          'disordered solvent'
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.5527(2)
_cell_length_b                   17.1196(4)
_cell_length_c                   28.2418(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.7686(8)
_cell_angle_gamma                90
_cell_volume                     4616.42(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

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'


_cell_formula_units_Z            4

# Given Formula = C54 H56 N2 O4 
# Dc =      1.15 Fooo =   1704.00 Mu =      5.59 M =    797.05
# Found Formula = C54.50 H58 N2 O4.50 
# Dc =      1.17 FOOO =   1740.00 Mu =      5.76 M =    813.07

_chemical_formula_sum            'C54.50 H58 N2 O4.50'
_chemical_formula_moiety         'C54.50 H58 N2 O4.50'
_chemical_compound_source        ?
_chemical_formula_weight         813.07


_cell_measurement_reflns_used    120
_cell_measurement_theta_min      11
_cell_measurement_theta_max      48
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.169
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_max          0.449

_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1740
_exptl_absorpt_coefficient_mu    0.576

# Sheldrick geometric approximatio 0.90 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      180
_diffrn_reflns_number            70675
_reflns_number_total             9364
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9364 
# Theoretical number of reflections is about 18854 


_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         74.389
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        72.901
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      76.86

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

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9364
_refine_ls_number_restraints     0
_refine_ls_number_parameters     560
_oxford_refine_ls_R_factor_ref   0.0652
_refine_ls_wR_factor_ref         0.1564
_refine_ls_goodness_of_fit_ref   1.0082
_refine_ls_shift/su_max          0.0008264
_refine_ls_shift/su_mean         0.0000993


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9364
_refine_ls_R_factor_all          0.0652
_refine_ls_wR_factor_all         0.1564

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8178
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_gt          0.1545

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #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: 
 18.5 30.3 17.0 6.25 1.12 
;

# 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
O1 O 0.73873(11) 0.84538(6) 0.64117(4) 0.0403 1.0000 Uani . . . . . .
C2 C 0.6931(2) 0.92510(11) 0.64085(8) 0.0583 1.0000 Uani . . . . . .
C3 C 0.5375(3) 0.92742(17) 0.63953(11) 0.0855 1.0000 Uani . . . . . .
C4 C 0.4860(4) 1.0115(2) 0.64233(14) 0.1288 1.0000 Uani . . . . . .
C5 C 0.88201(15) 0.83705(7) 0.64885(5) 0.0322 1.0000 Uani . . . . . .
C6 C 0.93938(16) 0.84271(8) 0.69442(5) 0.0343 1.0000 Uani . . . . . .
C7 C 0.84781(18) 0.85037(9) 0.73765(5) 0.0406 1.0000 Uani . . . . . .
C8 C 0.88543(16) 0.78780(9) 0.77340(5) 0.0395 1.0000 Uani . . . . . .
C9 C 0.84520(15) 0.71044(9) 0.76505(5) 0.0368 1.0000 Uani . . . . . .
O10 O 0.75380(12) 0.69434(6) 0.72751(4) 0.0403 1.0000 Uani . . . . . .
C11 C 0.61525(19) 0.67456(10) 0.74249(7) 0.0501 1.0000 Uani . . . . . .
C12 C 0.5279(2) 0.74497(11) 0.75215(8) 0.0577 1.0000 Uani . . . . . .
C13 C 0.3834(2) 0.72159(13) 0.76961(10) 0.0697 1.0000 Uani . . . . . .
C14 C 0.90192(17) 0.64837(10) 0.79138(5) 0.0417 1.0000 Uani . . . . . .
C15 C 0.88207(18) 0.56493(9) 0.77425(6) 0.0440 1.0000 Uani . . . . . .
C16 C 0.96392(15) 0.55282(8) 0.72963(5) 0.0369 1.0000 Uani . . . . . .
C17 C 0.89952(14) 0.53620(8) 0.68553(5) 0.0343 1.0000 Uani . . . . . .
O18 O 0.75580(10) 0.52524(6) 0.68293(4) 0.0379 1.0000 Uani . . . . . .
C19 C 0.71730(17) 0.44388(9) 0.67771(7) 0.0469 1.0000 Uani . . . . . .
C20 C 0.56136(18) 0.43751(11) 0.68204(8) 0.0550 1.0000 Uani . . . . . .
C21 C 0.5150(2) 0.45314(12) 0.73107(9) 0.0666 1.0000 Uani . . . . . .
C22 C 0.97696(15) 0.53277(8) 0.64447(6) 0.0363 1.0000 Uani . . . . . .
C23 C 1.12146(16) 0.54239(9) 0.64861(6) 0.0421 1.0000 Uani . . . . . .
C24 C 1.18713(16) 0.55669(10) 0.69193(6) 0.0455 1.0000 Uani . . . . . .
C25 C 1.10891(16) 0.56297(9) 0.73201(6) 0.0423 1.0000 Uani . . . . . .
C26 C 0.90717(17) 0.52286(9) 0.59554(6) 0.0431 1.0000 Uani . . . . . .
C27 C 0.95412(16) 0.58642(9) 0.56272(5) 0.0385 1.0000 Uani . . . . . .
C28 C 0.89742(15) 0.66275(9) 0.56692(5) 0.0359 1.0000 Uani . . . . . .
O29 O 0.79297(11) 0.67294(6) 0.59886(4) 0.0406 1.0000 Uani . . . . . .
C30 C 0.65637(18) 0.66657(13) 0.57680(7) 0.0550 1.0000 Uani . . . . . .
C31 C 0.54929(19) 0.67254(12) 0.61414(7) 0.0554 1.0000 Uani . . . . . .
C32 C 0.4025(2) 0.66906(16) 0.59254(10) 0.0773 1.0000 Uani . . . . . .
C33 C 0.94801(15) 0.72657(8) 0.54331(5) 0.0349 1.0000 Uani . . . . . .
C34 C 1.05435(15) 0.71393(9) 0.50968(5) 0.0349 1.0000 Uani . . . . . .
C35 C 1.10809(16) 0.76914(9) 0.47656(5) 0.0385 1.0000 Uani . . . . . .
N36 N 1.22555(14) 0.75567(9) 0.45420(5) 0.0445 1.0000 Uani . . . . . .
C37 C 1.28900(17) 0.68532(10) 0.46017(5) 0.0432 1.0000 Uani . . . . . .
N38 N 1.23388(14) 0.62506(8) 0.48150(5) 0.0441 1.0000 Uani . . . . . .
C39 C 1.11650(16) 0.63850(9) 0.50682(5) 0.0377 1.0000 Uani . . . . . .
C40 C 1.06252(17) 0.57596(9) 0.53282(5) 0.0410 1.0000 Uani . . . . . .
C41 C 1.42934(19) 0.67556(13) 0.43952(6) 0.0541 1.0000 Uani . . . . . .
C42 C 1.5078(2) 0.60845(17) 0.45041(8) 0.0722 1.0000 Uani . . . . . .
C43 C 1.6409(3) 0.5997(2) 0.43246(10) 0.0937 1.0000 Uani . . . . . .
C44 C 1.6962(3) 0.6559(2) 0.40383(11) 0.0943 1.0000 Uani . . . . . .
C45 C 1.6190(3) 0.72163(18) 0.39258(9) 0.0821 1.0000 Uani . . . . . .
C46 C 1.4856(2) 0.73170(15) 0.41029(7) 0.0650 1.0000 Uani . . . . . .
C47 C 1.0318(2) 0.84077(9) 0.46153(5) 0.0444 1.0000 Uani . . . . . .
C48 C 0.8885(2) 0.83786(11) 0.45127(6) 0.0510 1.0000 Uani . . . . . .
C49 C 0.8185(3) 0.90334(14) 0.43441(7) 0.0721 1.0000 Uani . . . . . .
C50 C 0.8899(4) 0.97219(13) 0.42829(8) 0.0835 1.0000 Uani . . . . . .
C51 C 1.0308(4) 0.97528(12) 0.43784(10) 0.0855 1.0000 Uani . . . . . .
C52 C 1.1025(3) 0.91021(11) 0.45396(8) 0.0656 1.0000 Uani . . . . . .
C53 C 0.90407(17) 0.80687(9) 0.56075(5) 0.0398 1.0000 Uani . . . . . .
C54 C 0.96580(15) 0.82073(8) 0.61015(5) 0.0334 1.0000 Uani . . . . . .
C55 C 1.10967(16) 0.81532(10) 0.61794(6) 0.0416 1.0000 Uani . . . . . .
C56 C 1.16876(17) 0.82443(11) 0.66269(6) 0.0485 1.0000 Uani . . . . . .
C57 C 1.08352(17) 0.83677(10) 0.70080(6) 0.0446 1.0000 Uani . . . . . .
C58 C 0.99066(19) 0.66641(12) 0.83013(6) 0.0502 1.0000 Uani . . . . . .
C59 C 1.0239(2) 0.74293(13) 0.84119(6) 0.0551 1.0000 Uani . . . . . .
C60 C 0.97303(18) 0.80307(11) 0.81260(6) 0.0485 1.0000 Uani . . . . . .
O61 O 0.5101(8) 0.9595(5) 0.5058(2) 0.1624 0.5000 Uani . . . . . .
C62 C 0.4947(6) 0.8796(4) 0.5025(2) 0.0915 0.5000 Uani . . . . . .
H21 H 0.7318 0.9526 0.6698 0.0701 1.0000 Uiso R . . . . .
H22 H 0.7258 0.9518 0.6123 0.0719 1.0000 Uiso R . . . . .
H32 H 0.4968 0.8984 0.6679 0.1038 1.0000 Uiso R . . . . .
H31 H 0.5030 0.9055 0.6074 0.1024 1.0000 Uiso R . . . . .
H43 H 0.3819 1.0146 0.6398 0.1970 1.0000 Uiso R . . . . .
H42 H 0.5221 1.0382 0.6713 0.1977 1.0000 Uiso R . . . . .
H41 H 0.5227 1.0403 0.6145 0.1967 1.0000 Uiso R . . . . .
H71 H 0.8640 0.9004 0.7521 0.0483 1.0000 Uiso R . . . . .
H72 H 0.7483 0.8461 0.7279 0.0479 1.0000 Uiso R . . . . .
H112 H 0.6193 0.6412 0.7738 0.0612 1.0000 Uiso R . . . . .
H111 H 0.5668 0.6429 0.7167 0.0617 1.0000 Uiso R . . . . .
H122 H 0.5802 0.7775 0.7783 0.0691 1.0000 Uiso R . . . . .
H121 H 0.5259 0.7772 0.7218 0.0710 1.0000 Uiso R . . . . .
H131 H 0.3304 0.7672 0.7775 0.1037 1.0000 Uiso R . . . . .
H132 H 0.3910 0.6863 0.7960 0.1026 1.0000 Uiso R . . . . .
H133 H 0.3329 0.6951 0.7450 0.1034 1.0000 Uiso R . . . . .
H152 H 0.9205 0.5289 0.7986 0.0538 1.0000 Uiso R . . . . .
H151 H 0.7809 0.5535 0.7677 0.0524 1.0000 Uiso R . . . . .
H191 H 0.7621 0.4132 0.7039 0.0573 1.0000 Uiso R . . . . .
H192 H 0.7466 0.4223 0.6456 0.0584 1.0000 Uiso R . . . . .
H202 H 0.5125 0.4723 0.6587 0.0661 1.0000 Uiso R . . . . .
H201 H 0.5349 0.3815 0.6737 0.0680 1.0000 Uiso R . . . . .
H211 H 0.4108 0.4440 0.7326 0.0991 1.0000 Uiso R . . . . .
H213 H 0.5361 0.5072 0.7407 0.0982 1.0000 Uiso R . . . . .
H212 H 0.5648 0.4145 0.7525 0.0999 1.0000 Uiso R . . . . .
H231 H 1.1756 0.5413 0.6206 0.0506 1.0000 Uiso R . . . . .
H241 H 1.2859 0.5628 0.6948 0.0554 1.0000 Uiso R . . . . .
H251 H 1.1524 0.5768 0.7617 0.0497 1.0000 Uiso R . . . . .
H261 H 0.8066 0.5239 0.5984 0.0507 1.0000 Uiso R . . . . .
H262 H 0.9328 0.4705 0.5835 0.0532 1.0000 Uiso R . . . . .
H301 H 0.6435 0.7082 0.5526 0.0665 1.0000 Uiso R . . . . .
H302 H 0.6448 0.6155 0.5616 0.0664 1.0000 Uiso R . . . . .
H312 H 0.5613 0.7243 0.6313 0.0682 1.0000 Uiso R . . . . .
H311 H 0.5632 0.6277 0.6369 0.0683 1.0000 Uiso R . . . . .
H321 H 0.3368 0.6705 0.6176 0.1166 1.0000 Uiso R . . . . .
H323 H 0.3901 0.7139 0.5703 0.1171 1.0000 Uiso R . . . . .
H322 H 0.3983 0.6188 0.5751 0.1173 1.0000 Uiso R . . . . .
H401 H 1.1020 0.5253 0.5303 0.0487 1.0000 Uiso R . . . . .
H421 H 1.4697 0.5701 0.4708 0.0857 1.0000 Uiso R . . . . .
H431 H 1.6929 0.5553 0.4411 0.1136 1.0000 Uiso R . . . . .
H441 H 1.7887 0.6488 0.3919 0.1133 1.0000 Uiso R . . . . .
H451 H 1.6555 0.7599 0.3720 0.0995 1.0000 Uiso R . . . . .
H461 H 1.4328 0.7768 0.4032 0.0772 1.0000 Uiso R . . . . .
H481 H 0.8389 0.7914 0.4560 0.0605 1.0000 Uiso R . . . . .
H491 H 0.7204 0.9021 0.4264 0.0866 1.0000 Uiso R . . . . .
H501 H 0.8423 1.0159 0.4166 0.0997 1.0000 Uiso R . . . . .
H511 H 1.0785 1.0226 0.4344 0.1031 1.0000 Uiso R . . . . .
H521 H 1.1981 0.9122 0.4604 0.0788 1.0000 Uiso R . . . . .
H532 H 0.9382 0.8488 0.5398 0.0496 1.0000 Uiso R . . . . .
H531 H 0.8031 0.8097 0.5610 0.0478 1.0000 Uiso R . . . . .
H551 H 1.1656 0.8040 0.5920 0.0497 1.0000 Uiso R . . . . .
H561 H 1.2686 0.8217 0.6680 0.0590 1.0000 Uiso R . . . . .
H571 H 1.1231 0.8389 0.7313 0.0527 1.0000 Uiso R . . . . .
H581 H 1.0283 0.6256 0.8495 0.0594 1.0000 Uiso R . . . . .
H591 H 1.0840 0.7545 0.8679 0.0655 1.0000 Uiso R . . . . .
H601 H 0.9974 0.8564 0.8192 0.0561 1.0000 Uiso R . . . . .
H622 H 0.4424 0.8619 0.5251 0.1342 0.5000 Uiso R . . . . .
H621 H 0.4510 0.8663 0.4726 0.1328 0.5000 Uiso R . . . . .
H623 H 0.5794 0.8573 0.5047 0.1346 0.5000 Uiso R . . . . .
H613 H 0.4632 0.9961 0.4917 0.2389 0.5000 Uiso R . . . . .

_refine_ls_extinction_coef       90(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.11765(6)
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
O1 . C2 . 1.433(2) yes
O1 . C5 . 1.3865(18) yes
C2 . C3 . 1.486(3) yes
C2 . H21 . 1.005 no
C2 . H22 . 0.986 no
C3 . C4 . 1.523(4) yes
C3 . H32 . 1.029 no
C3 . H31 . 1.027 no
C4 . H43 . 0.996 no
C4 . H42 . 0.989 no
C4 . H41 . 1.000 no
C5 . C6 . 1.387(2) yes
C5 . C54 . 1.4026(19) yes
C6 . C7 . 1.5293(19) yes
C6 . C57 . 1.387(2) yes
C7 . C8 . 1.508(2) yes
C7 . H71 . 0.959 no
C7 . H72 . 0.984 no
C8 . C9 . 1.397(2) yes
C8 . C60 . 1.392(2) yes
C9 . O10 . 1.3802(18) yes
C9 . C14 . 1.397(2) yes
O10 . C11 . 1.442(2) yes
C11 . C12 . 1.496(3) yes
C11 . H112 . 1.054 no
C11 . H111 . 1.009 no
C12 . C13 . 1.534(3) yes
C12 . H122 . 1.040 no
C12 . H121 . 1.019 no
C13 . H131 . 0.960 no
C13 . H132 . 0.960 no
C13 . H133 . 0.950 no
C14 . C15 . 1.518(2) yes
C14 . C58 . 1.398(2) yes
C15 . C16 . 1.517(2) yes
C15 . H152 . 0.986 no
C15 . H151 . 0.997 no
C16 . C17 . 1.401(2) yes
C16 . C25 . 1.395(2) yes
C17 . O18 . 1.3854(16) yes
C17 . C22 . 1.396(2) yes
O18 . C19 . 1.4470(18) yes
C19 . C20 . 1.502(2) yes
C19 . H191 . 0.993 no
C19 . H192 . 1.026 no
C20 . C21 . 1.491(3) yes
C20 . H202 . 0.993 no
C20 . H201 . 1.018 no
C21 . H211 . 1.010 no
C21 . H213 . 0.983 no
C21 . H212 . 1.007 no
C22 . C23 . 1.391(2) yes
C22 . C26 . 1.525(2) yes
C23 . C24 . 1.380(2) yes
C23 . H231 . 0.957 no
C24 . C25 . 1.380(2) yes
C24 . H241 . 0.951 no
C25 . H251 . 0.955 no
C26 . C27 . 1.507(2) yes
C26 . H261 . 0.966 no
C26 . H262 . 0.992 no
C27 . C28 . 1.421(2) yes
C27 . C40 . 1.368(2) yes
C28 . O29 . 1.3768(17) yes
C28 . C33 . 1.375(2) yes
O29 . C30 . 1.433(2) yes
C30 . C31 . 1.495(2) yes
C30 . H301 . 0.993 no
C30 . H302 . 0.979 no
C31 . C32 . 1.513(3) yes
C31 . H312 . 1.015 no
C31 . H311 . 1.006 no
C32 . H321 . 0.960 no
C32 . H323 . 0.995 no
C32 . H322 . 0.991 no
C33 . C34 . 1.4284(19) yes
C33 . C53 . 1.524(2) yes
C34 . C35 . 1.436(2) yes
C34 . C39 . 1.425(2) yes
C35 . N36 . 1.325(2) yes
C35 . C47 . 1.482(2) yes
N36 . C37 . 1.356(2) yes
C37 . N38 . 1.313(2) yes
C37 . C41 . 1.488(2) yes
N38 . C39 . 1.3677(19) yes
C39 . C40 . 1.405(2) yes
C40 . H401 . 0.949 no
C41 . C42 . 1.400(3) yes
C41 . C46 . 1.386(3) yes
C42 . C43 . 1.392(3) yes
C42 . H421 . 0.954 no
C43 . C44 . 1.372(5) yes
C43 . H431 . 0.936 no
C44 . C45 . 1.378(5) yes
C44 . H441 . 0.962 no
C45 . C46 . 1.394(3) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.941 no
C47 . C48 . 1.391(3) yes
C47 . C52 . 1.387(3) yes
C48 . C49 . 1.382(3) yes
C48 . H481 . 0.937 no
C49 . C50 . 1.375(4) yes
C49 . H491 . 0.957 no
C50 . C51 . 1.366(4) yes
C50 . H501 . 0.931 no
C51 . C52 . 1.378(4) yes
C51 . H511 . 0.936 no
C52 . H521 . 0.926 no
C53 . C54 . 1.517(2) yes
C53 . H532 . 0.992 no
C53 . H531 . 0.966 no
C54 . C55 . 1.388(2) yes
C55 . C56 . 1.377(2) yes
C55 . H551 . 0.940 no
C56 . C57 . 1.386(2) yes
C56 . H561 . 0.962 no
C57 . H571 . 0.931 no
C58 . C59 . 1.381(3) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.387(3) yes
C59 . H591 . 0.954 no
C60 . H601 . 0.959 no
O61 . O61 2_676 1.436(15) yes
O61 . H613 2_676 0.804 no
O61 . C62 . 1.379(10) yes
O61 . H613 . 0.860 no
C62 . H622 . 0.876 no
C62 . H621 . 0.959 no
C62 . H623 . 0.894 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 . O1 . C5 . 113.43(12) yes
O1 . C2 . C3 . 109.24(18) yes
O1 . C2 . H21 . 109.7 no
C3 . C2 . H21 . 110.5 no
O1 . C2 . H22 . 110.1 no
C3 . C2 . H22 . 108.0 no
H21 . C2 . H22 . 109.3 no
C2 . C3 . C4 . 110.4(3) yes
C2 . C3 . H32 . 111.7 no
C4 . C3 . H32 . 106.5 no
C2 . C3 . H31 . 107.8 no
C4 . C3 . H31 . 107.2 no
H32 . C3 . H31 . 113.1 no
C3 . C4 . H43 . 111.8 no
C3 . C4 . H42 . 112.0 no
H43 . C4 . H42 . 110.9 no
C3 . C4 . H41 . 107.7 no
H43 . C4 . H41 . 106.9 no
H42 . C4 . H41 . 107.3 no
O1 . C5 . C6 . 119.87(12) yes
O1 . C5 . C54 . 118.87(13) yes
C6 . C5 . C54 . 121.23(13) yes
C5 . C6 . C7 . 121.84(13) yes
C5 . C6 . C57 . 118.54(13) yes
C7 . C6 . C57 . 119.52(14) yes
C6 . C7 . C8 . 110.08(12) yes
C6 . C7 . H71 . 109.1 no
C8 . C7 . H71 . 108.5 no
C6 . C7 . H72 . 109.9 no
C8 . C7 . H72 . 110.0 no
H71 . C7 . H72 . 109.2 no
C7 . C8 . C9 . 120.12(14) yes
C7 . C8 . C60 . 121.61(14) yes
C9 . C8 . C60 . 117.90(15) yes
C8 . C9 . O10 . 118.90(14) yes
C8 . C9 . C14 . 122.08(15) yes
O10 . C9 . C14 . 118.87(13) yes
C9 . O10 . C11 . 112.71(12) yes
O10 . C11 . C12 . 112.72(14) yes
O10 . C11 . H112 . 111.3 no
C12 . C11 . H112 . 106.8 no
O10 . C11 . H111 . 108.6 no
C12 . C11 . H111 . 108.5 no
H112 . C11 . H111 . 108.7 no
C11 . C12 . C13 . 111.16(16) yes
C11 . C12 . H122 . 107.6 no
C13 . C12 . H122 . 109.2 no
C11 . C12 . H121 . 106.2 no
C13 . C12 . H121 . 114.7 no
H122 . C12 . H121 . 107.7 no
C12 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 111.5 no
H131 . C13 . H132 . 111.1 no
C12 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 107.4 no
H132 . C13 . H133 . 106.9 no
C9 . C14 . C15 . 120.25(14) yes
C9 . C14 . C58 . 117.68(15) yes
C15 . C14 . C58 . 121.60(15) yes
C14 . C15 . C16 . 109.31(12) yes
C14 . C15 . H152 . 109.0 no
C16 . C15 . H152 . 107.7 no
C14 . C15 . H151 . 110.7 no
C16 . C15 . H151 . 109.9 no
H152 . C15 . H151 . 110.2 no
C15 . C16 . C17 . 122.85(13) yes
C15 . C16 . C25 . 118.63(14) yes
C17 . C16 . C25 . 118.42(14) yes
C16 . C17 . O18 . 118.80(13) yes
C16 . C17 . C22 . 121.17(13) yes
O18 . C17 . C22 . 120.01(13) yes
C17 . O18 . C19 . 112.59(11) yes
O18 . C19 . C20 . 108.12(13) yes
O18 . C19 . H191 . 109.3 no
C20 . C19 . H191 . 107.9 no
O18 . C19 . H192 . 111.2 no
C20 . C19 . H192 . 110.1 no
H191 . C19 . H192 . 110.2 no
C19 . C20 . C21 . 112.71(17) yes
C19 . C20 . H202 . 110.4 no
C21 . C20 . H202 . 111.1 no
C19 . C20 . H201 . 106.8 no
C21 . C20 . H201 . 107.8 no
H202 . C20 . H201 . 107.7 no
C20 . C21 . H211 . 109.5 no
C20 . C21 . H213 . 111.2 no
H211 . C21 . H213 . 109.1 no
C20 . C21 . H212 . 107.0 no
H211 . C21 . H212 . 108.7 no
H213 . C21 . H212 . 111.3 no
C17 . C22 . C23 . 118.37(14) yes
C17 . C22 . C26 . 121.96(13) yes
C23 . C22 . C26 . 119.60(14) yes
C22 . C23 . C24 . 121.21(15) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.91(14) yes
C23 . C24 . H241 . 121.1 no
C25 . C24 . H241 . 119.0 no
C16 . C25 . C24 . 120.84(15) yes
C16 . C25 . H251 . 118.5 no
C24 . C25 . H251 . 120.6 no
C22 . C26 . C27 . 110.29(12) yes
C22 . C26 . H261 . 109.2 no
C27 . C26 . H261 . 110.7 no
C22 . C26 . H262 . 107.8 no
C27 . C26 . H262 . 111.1 no
H261 . C26 . H262 . 107.6 no
C26 . C27 . C28 . 119.44(14) yes
C26 . C27 . C40 . 122.04(14) yes
C28 . C27 . C40 . 118.01(14) yes
C27 . C28 . O29 . 117.19(13) yes
C27 . C28 . C33 . 123.34(13) yes
O29 . C28 . C33 . 119.31(13) yes
C28 . O29 . C30 . 111.97(12) yes
O29 . C30 . C31 . 108.77(15) yes
O29 . C30 . H301 . 109.7 no
C31 . C30 . H301 . 111.4 no
O29 . C30 . H302 . 110.4 no
C31 . C30 . H302 . 107.5 no
H301 . C30 . H302 . 109.1 no
C30 . C31 . C32 . 111.02(18) yes
C30 . C31 . H312 . 109.1 no
C32 . C31 . H312 . 108.5 no
C30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 109.3 no
H312 . C31 . H311 . 110.5 no
C31 . C32 . H321 . 108.7 no
C31 . C32 . H323 . 108.3 no
H321 . C32 . H323 . 112.1 no
C31 . C32 . H322 . 104.9 no
H321 . C32 . H322 . 111.8 no
H323 . C32 . H322 . 110.7 no
C28 . C33 . C34 . 118.02(13) yes
C28 . C33 . C53 . 117.11(13) yes
C34 . C33 . C53 . 124.07(13) yes
C33 . C34 . C35 . 127.55(13) yes
C33 . C34 . C39 . 118.76(13) yes
C35 . C34 . C39 . 113.68(13) yes
C34 . C35 . N36 . 121.41(15) yes
C34 . C35 . C47 . 123.28(14) yes
N36 . C35 . C47 . 115.08(14) yes
C35 . N36 . C37 . 118.51(14) yes
N36 . C37 . N38 . 124.79(14) yes
N36 . C37 . C41 . 117.11(16) yes
N38 . C37 . C41 . 118.07(16) yes
C37 . N38 . C39 . 117.03(14) yes
C34 . C39 . N38 . 122.14(14) yes
C34 . C39 . C40 . 120.04(14) yes
N38 . C39 . C40 . 117.70(14) yes
C39 . C40 . C27 . 121.32(14) yes
C39 . C40 . H401 . 120.2 no
C27 . C40 . H401 . 118.5 no
C37 . C41 . C42 . 119.24(19) yes
C37 . C41 . C46 . 121.74(19) yes
C42 . C41 . C46 . 119.01(19) yes
C41 . C42 . C43 . 119.8(3) yes
C41 . C42 . H421 . 119.1 no
C43 . C42 . H421 . 121.1 no
C42 . C43 . C44 . 120.8(3) yes
C42 . C43 . H431 . 118.4 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . C45 . 119.7(2) yes
C43 . C44 . H441 . 119.5 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . C46 . 120.5(3) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 119.4 no
C45 . C46 . C41 . 120.2(3) yes
C45 . C46 . H461 . 121.0 no
C41 . C46 . H461 . 118.8 no
C35 . C47 . C48 . 120.14(15) yes
C35 . C47 . C52 . 121.04(18) yes
C48 . C47 . C52 . 118.64(18) yes
C47 . C48 . C49 . 120.33(19) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 119.7 no
C48 . C49 . C50 . 120.1(3) yes
C48 . C49 . H491 . 121.5 no
C50 . C49 . H491 . 118.3 no
C49 . C50 . C51 . 119.9(2) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 120.4 no
C50 . C51 . C52 . 120.7(2) yes
C50 . C51 . H511 . 119.6 no
C52 . C51 . H511 . 119.7 no
C47 . C52 . C51 . 120.3(2) yes
C47 . C52 . H521 . 118.9 no
C51 . C52 . H521 . 120.8 no
C33 . C53 . C54 . 109.60(12) yes
C33 . C53 . H532 . 111.2 no
C54 . C53 . H532 . 108.1 no
C33 . C53 . H531 . 109.5 no
C54 . C53 . H531 . 110.2 no
H532 . C53 . H531 . 108.3 no
C53 . C54 . C5 . 122.21(13) yes
C53 . C54 . C55 . 119.36(12) yes
C5 . C54 . C55 . 118.41(13) yes
C54 . C55 . C56 . 120.92(14) yes
C54 . C55 . H551 . 118.3 no
C56 . C55 . H551 . 120.8 no
C55 . C56 . C57 . 119.74(15) yes
C55 . C56 . H561 . 120.9 no
C57 . C56 . H561 . 119.4 no
C6 . C57 . C56 . 121.01(15) yes
C6 . C57 . H571 . 119.4 no
C56 . C57 . H571 . 119.6 no
C14 . C58 . C59 . 121.07(17) yes
C14 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 119.1 no
C58 . C59 . C60 . 119.88(16) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 119.8 no
C8 . C60 . C59 . 120.99(16) yes
C8 . C60 . H601 . 118.1 no
C59 . C60 . H601 . 120.9 no
O61 2_676 O61 . H613 2_676 31.5 no
O61 2_676 O61 . C62 . 158.4(9) yes
H613 2_676 O61 . C62 . 167.6 no
O61 2_676 O61 . H613 . 29.2 no
H613 2_676 O61 . H613 . 60.7 no
C62 . O61 . H613 . 129.8 no
O61 . C62 . H622 . 110.9 no
O61 . C62 . H621 . 109.6 no
H622 . C62 . H621 . 108.5 no
O61 . C62 . H623 . 108.9 no
H622 . C62 . H623 . 109.7 no
H621 . C62 . H623 . 109.3 no
O61 . H613 . O61 2_676 119.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C53 . H532 . C47 . 130 0.99 2.41 3.144(3) yes
O61 2_676 H613 . C62 . 150 0.80 2.04 2.765(3) yes
O61 . H613 . C62 2_676 126 0.86 2.17 2.765(3) yes


_chemical_name_systematic        '2,4-Diphenylquinazoline calixarene derivative'
_chemical_melting_point          404-407
