##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
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data_global
_audit_creation_method     SHELXL
_journal_date_recd_electronic     2009-11-22
_journal_date_accepted     2009-11-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     12
_journal_page_first     o3261
_journal_page_last     o3262
_journal_paper_category     QO
_journal_coeditor_code     SJ2693
_publ_contact_author_name     'Gainsford, Graeme J.'
_publ_contact_author_address
;Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_publ_contact_author_email     g.gainsford@irl.cri.nz
_publ_contact_author_fax     '64(4)931 3142'
_publ_contact_author_phone     '64(4)931 3518'
_publ_section_title
;\
5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-3-(1-methyl-1,\
4-dihydropyridin-4-ylidene)pent-4-enyl 3,5-bis(benzyloxy)benzoate
acetonitrile 0.25-solvate: a synchrotron radiation study
;
loop_
    _publ_author_name
    _publ_author_address
    'Gainsford, Graeme J.'
;Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
    'Bhuiyan, M. Delower H.'
;Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
    'Kay, Andrew J.'
;Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_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.
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-
3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-enyl 3,5-bis(benzyloxy)benzoate
acetonitrile 0.25-solvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C42 H36 N4 O5, 0.25(C2 H3 N)'
_chemical_formula_sum     'C42.50 H36.75 N4.25 O5'
_chemical_formula_iupac     'C42 H36 N4 O5, 0.25C2 H3 N'
_chemical_formula_weight     687.01
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     29.374(6)
_cell_length_b     15.825(3)
_cell_length_c     16.317(3)
_cell_angle_alpha     90.00
_cell_angle_beta     108.61(3)
_cell_angle_gamma     90.00
_cell_volume     7188(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     100(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.270
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2892
_exptl_absorpt_coefficient_mu     0.084
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     synchrotron
_diffrn_radiation_wavelength     0.77300
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'ADSC Quantum 210r CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     38733
_diffrn_reflns_av_R_equivalents     0.0983
_diffrn_reflns_av_sigmaI/netI     0.0480
_diffrn_reflns_theta_min     1.59
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.979
_diffrn_measured_fraction_theta_full     0.979
_diffrn_reflns_limit_h_min     -33
_diffrn_reflns_limit_h_max     33
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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 >
σ(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.
;
_reflns_number_total     5381
_reflns_number_gt     4076
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0816
_refine_ls_R_factor_gt     0.0597
_refine_ls_wR_factor_gt     0.1526
_refine_ls_wR_factor_ref     0.1673
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     5381
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0862P)²+13.1795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.909
_refine_diff_density_min     -0.498
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0128(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'ADSC Quantum 210r software (ADSC, 2009)'
_computing_cell_refinement     'XDS (Kabsch, 1993)'
_computing_data_reduction
;
XDS (Kabsch, 1993), locally modified software and XPREP (Bruker,
2001)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.17400(7) 0.94070(11) 0.02908(12) 0.0290(5) Uani d . 1 . .
    O O3 0.11459(9) 0.63005(13) 0.23553(15) 0.0475(7) Uani d . 1 A .
    O O4 0.03753(7) 0.32537(12) 0.37018(13) 0.0330(5) Uani d . 1 . .
    O O5 0.00478(8) 0.60170(12) 0.42819(14) 0.0361(5) Uani d . 1 . .
    N N1 0.22209(10) 0.92896(14) -0.22501(16) 0.0329(6) Uani d . 1 . .
    N N2 0.19059(12) 1.12873(16) -0.0685(2) 0.0538(9) Uani d . 1 . .
    N N3 0.19800(10) 0.73140(14) -0.16212(16) 0.0324(6) Uani d . 1 . .
    N N4 0.21359(9) 0.36102(13) -0.10782(15) 0.0278(6) Uani d . 1 . .
    C C1 0.21038(11) 0.94562(16) -0.16563(19) 0.0256(7) Uani d . 1 . .
    C C2 0.19611(11) 0.96943(16) -0.09403(18) 0.0267(7) Uani d . 1 . .
    C C3 0.19290(12) 1.05714(18) -0.0795(2) 0.0354(8) Uani d . 1 . .
    C C4 0.17049(10) 0.79170(16) 0.02949(17) 0.0241(6) Uani d . 1 . .
    C C5 0.16325(11) 0.86922(16) 0.07822(18) 0.0255(7) Uani d . 1 . .
    C C6 0.18610(10) 0.91040(16) -0.03864(18) 0.0257(7) Uani d . 1 . .
    C C7 0.18566(10) 0.82216(16) -0.04015(17) 0.0234(6) Uani d . 1 . .
    C C8 0.11152(12) 0.88153(18) 0.0772(2) 0.0331(7) Uani d . 1 . .
    H H8A 0.1025 0.8352 0.1088 0.050 Uiso calc R 1 . .
    H H8B 0.0900 0.8818 0.0172 0.050 Uiso calc R 1 . .
    H H8C 0.1088 0.9355 0.1047 0.050 Uiso calc R 1 . .
    C C9 0.19856(12) 0.87367(17) 0.16911(18) 0.0335(8) Uani d . 1 . .
    H H9A 0.1968 0.9296 0.1937 0.050 Uiso calc R 1 . .
    H H9B 0.2312 0.8639 0.1673 0.050 Uiso calc R 1 . .
    H H9C 0.1905 0.8304 0.2051 0.050 Uiso calc R 1 . .
    C C10 0.19329(11) 0.77332(16) -0.10791(18) 0.0243(7) Uani d . 1 . .
    C C11 0.16310(11) 0.71102(16) 0.05218(18) 0.0292(7) Uani d . 1 . .
    H H11 0.1496 0.7033 0.0974 0.035 Uiso calc R 1 . .
    C C12 0.17441(11) 0.63825(16) 0.01213(18) 0.0265(7) Uani d . 1 A .
    H H12 0.1922 0.6482 -0.0263 0.032 Uiso calc R 1 . .
    C C13 0.16333(13) 0.55628(17) 0.0211(2) 0.0395(9) Uani d . 1 . .
    C C14 0.18049(11) 0.48951(17) -0.02358(19) 0.0305(7) Uani d . 1 A .
    C C15 0.20573(12) 0.50609(17) -0.08233(19) 0.0331(8) Uani d . 1 . .
    H H15 0.2114 0.5630 -0.0947 0.040 Uiso calc R 1 A .
    C C16 0.22209(11) 0.44259(16) -0.12181(19) 0.0305(7) Uani d . 1 A .
    H H16 0.2398 0.4560 -0.1598 0.037 Uiso calc R 1 . .
    C C17 0.18892(11) 0.34164(16) -0.05347(18) 0.0282(7) Uani d . 1 A .
    H H17 0.1827 0.2841 -0.0444 0.034 Uiso calc R 1 . .
    C C18 0.17278(11) 0.40315(17) -0.01131(19) 0.0294(7) Uani d . 1 . .
    H H18 0.1559 0.3875 0.0273 0.035 Uiso calc R 1 A .
    C C19 0.23173(14) 0.29362(18) -0.1516(2) 0.0420(9) Uani d . 1 . .
    H H19A 0.2652 0.2809 -0.1183 0.063 Uiso calc R 1 . .
    H H19B 0.2300 0.3125 -0.2098 0.063 Uiso calc R 1 . .
    H H19C 0.2121 0.2427 -0.1559 0.063 Uiso calc R 1 . .
    C C22 0.10633(14) 0.55612(19) 0.2443(2) 0.0465(9) Uani d . 1 . .
    C C23 0.07702(11) 0.52344(18) 0.29680(18) 0.0309(7) Uani d . 1 A .
    C C24 0.07207(11) 0.43685(18) 0.30567(18) 0.0300(7) Uani d . 1 . .
    H H24 0.0867 0.3979 0.2776 0.036 Uiso calc R 1 A .
    C C25 0.04542(10) 0.40880(17) 0.35614(18) 0.0262(7) Uani d . 1 A .
    C C26 0.02430(11) 0.46596(18) 0.39724(18) 0.0288(7) Uani d . 1 . .
    H H26 0.0064 0.4461 0.4326 0.035 Uiso calc R 1 A .
    C C27 0.02924(10) 0.55180(17) 0.38689(18) 0.0275(7) Uani d . 1 A .
    C C28 0.05616(10) 0.58211(18) 0.33736(17) 0.0278(7) Uani d . 1 . .
    H H28 0.0602 0.6411 0.3313 0.033 Uiso calc R 1 A .
    C C29 0.05841(11) 0.26294(18) 0.32904(19) 0.0311(7) Uani d . 1 . .
    H H29A 0.0938 0.2683 0.3499 0.037 Uiso calc R 1 . .
    H H29B 0.0471 0.2718 0.2657 0.037 Uiso calc R 1 . .
    C C30 0.04418(11) 0.17648(18) 0.34973(18) 0.0289(7) Uani d . 1 . .
    C C31 0.06809(12) 0.10686(19) 0.33084(19) 0.0346(7) Uani d . 1 . .
    H H31 0.0930 0.1150 0.3062 0.041 Uiso calc R 1 . .
    C C32 0.05569(12) 0.02574(19) 0.3477(2) 0.0404(8) Uani d . 1 . .
    H H32 0.0723 -0.0214 0.3350 0.048 Uiso calc R 1 . .
    C C33 0.01922(12) 0.01313(19) 0.3829(2) 0.0400(8) Uani d . 1 . .
    H H33 0.0108 -0.0425 0.3946 0.048 Uiso calc R 1 . .
    C C34 -0.00487(12) 0.08144(18) 0.4010(2) 0.0344(7) Uani d . 1 . .
    H H34 -0.0301 0.0728 0.4248 0.041 Uiso calc R 1 . .
    C C35 0.00742(11) 0.16279(18) 0.38470(19) 0.0313(7) Uani d . 1 . .
    H H35 -0.0094 0.2096 0.3975 0.038 Uiso calc R 1 . .
    C C36 0.01009(12) 0.69126(18) 0.4277(2) 0.0373(8) Uani d . 1 . .
    H H36A -0.0175 0.7178 0.4401 0.045 Uiso calc R 1 . .
    H H36B 0.0091 0.7092 0.3690 0.045 Uiso calc R 1 . .
    C C37 0.05594(11) 0.72330(17) 0.4923(2) 0.0310(7) Uani d . 1 . .
    C C38 0.07674(13) 0.79806(19) 0.4777(2) 0.0419(9) Uani d . 1 . .
    H H38 0.0645 0.8257 0.4234 0.050 Uiso calc R 1 . .
    C C39 0.11551(14) 0.8330(2) 0.5421(3) 0.0510(10) Uani d . 1 . .
    H H39 0.1291 0.8848 0.5317 0.061 Uiso calc R 1 . .
    C C40 0.13430(13) 0.7930(2) 0.6206(2) 0.0452(9) Uani d . 1 . .
    H H40 0.1604 0.8175 0.6647 0.054 Uiso calc R 1 . .
    C C41 0.11505(11) 0.71712(19) 0.6349(2) 0.0365(8) Uani d . 1 . .
    H H41 0.1287 0.6881 0.6880 0.044 Uiso calc R 1 . .
    C C42 0.07586(11) 0.68318(17) 0.5719(2) 0.0306(7) Uani d . 1 . .
    H H42 0.0623 0.6317 0.5831 0.037 Uiso calc R 1 . .
    O O2A 0.12743(10) 0.49113(14) 0.21304(16) 0.0282(9) Uani d P 0.780(6) A 1
    C C20A 0.12933(15) 0.5332(2) 0.0708(2) 0.0250(10) Uani d P 0.780(6) A 1
    H H20A 0.1070 0.5806 0.0687 0.030 Uiso calc PR 0.780(6) A 1
    H H20B 0.1102 0.4830 0.0445 0.030 Uiso calc PR 0.780(6) A 1
    C C21A 0.15854(14) 0.5148(2) 0.1632(3) 0.0282(10) Uani d P 0.780(6) A 1
    H H21A 0.1813 0.4682 0.1648 0.034 Uiso calc PR 0.780(6) A 1
    H H21B 0.1774 0.5654 0.1893 0.034 Uiso calc PR 0.780(6) A 1
    O O2B 0.0926(3) 0.5060(5) 0.1643(5) 0.019(2) Uiso d P 0.220(6) A 2
    C C20B 0.1638(5) 0.5335(8) 0.1196(10) 0.019(2) Uiso d P 0.220(6) A 2
    H H20C 0.1782 0.4778 0.1402 0.022 Uiso calc PR 0.220(6) A 2
    H H20D 0.1786 0.5782 0.1622 0.022 Uiso calc PR 0.220(6) A 2
    C C21B 0.1100(4) 0.5333(7) 0.0924(7) 0.019(2) Uiso d P 0.220(6) A 2
    H H21C 0.0978 0.5908 0.0735 0.022 Uiso calc PR 0.220(6) A 2
    H H21D 0.0973 0.4946 0.0427 0.022 Uiso calc PR 0.220(6) A 2
    C C1S 0.0950(4) 0.8005(7) 0.2786(7) 0.082(2) Uiso d PR 0.25 A 3
    H H1S1 0.1110 0.8128 0.3399 0.122 Uiso calc PR 0.25 A 3
    H H1S2 0.1098 0.8340 0.2434 0.122 Uiso calc PR 0.25 A 3
    H H1S3 0.0984 0.7402 0.2679 0.122 Uiso calc PR 0.25 A 3
    C C2S 0.0488(7) 0.8199(13) 0.2578(13) 0.082(2) Uiso d P 0.25 A 3
    N N2S 0.0000 0.8254(7) 0.2500 0.082(2) Uiso d SP 0.50 . 3
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C6 . 1.352(3) n
    O1 C5 . 1.478(3) n
    O3 C22 . 1.212(4) ?
    O4 C25 . 1.372(3) n
    O4 C29 . 1.437(3) n
    O5 C27 . 1.380(3) ?
    O5 C36 . 1.426(3) ?
    N1 C1 . 1.157(3) ?
    N2 C3 . 1.152(4) ?
    N3 C10 . 1.149(3) ?
    N4 C17 . 1.347(4) ?
    N4 C16 . 1.348(3) ?
    N4 C19 . 1.475(3) ?
    C1 C2 . 1.412(4) ?
    C2 C6 . 1.395(4) n
    C2 C3 . 1.417(4) ?
    C4 C11 . 1.366(4) n
    C4 C7 . 1.430(4) n
    C4 C5 . 1.513(4) ?
    C5 C9 . 1.516(4) ?
    C5 C8 . 1.527(4) ?
    C6 C7 . 1.397(4) n
    C7 C10 . 1.424(4) ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C11 C12 . 1.415(4) n
    C11 H11 . 0.9500 ?
    C12 C13 . 1.357(4) n
    C12 H12 . 0.9500 ?
    C13 C14 . 1.462(4) n
    C13 C20A . 1.518(5) n
    C13 C20B . 1.643(15) ?
    C14 C18 . 1.410(4) n
    C14 C15 . 1.411(4) ?
    C15 C16 . 1.361(4) n
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.362(4) n
    C17 H17 . 0.9500 ?
    C18 H18 . 0.9500 ?
    C19 H19A . 0.9800 ?
    C19 H19B . 0.9800 ?
    C19 H19C . 0.9800 ?
    C22 O2A . 1.380(4) ?
    C22 O2B . 1.470(9) ?
    C22 C23 . 1.488(4) ?
    C23 C24 . 1.390(4) ?
    C23 C28 . 1.391(4) ?
    C24 C25 . 1.378(4) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.385(4) ?
    C26 C27 . 1.382(4) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.384(4) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.500(4) ?
    C29 H29A . 0.9900 ?
    C29 H29B . 0.9900 ?
    C30 C35 . 1.390(4) ?
    C30 C31 . 1.393(4) ?
    C31 C32 . 1.386(4) ?
    C31 H31 . 0.9500 ?
    C32 C33 . 1.382(5) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.374(4) ?
    C33 H33 . 0.9500 ?
    C34 C35 . 1.385(4) ?
    C34 H34 . 0.9500 ?
    C35 H35 . 0.9500 ?
    C36 C37 . 1.508(5) ?
    C36 H36A . 0.9900 ?
    C36 H36B . 0.9900 ?
    C37 C38 . 1.386(4) ?
    C37 C42 . 1.396(4) ?
    C38 C39 . 1.394(5) ?
    C38 H38 . 0.9500 ?
    C39 C40 . 1.378(5) ?
    C39 H39 . 0.9500 ?
    C40 C41 . 1.378(5) ?
    C40 H40 . 0.9500 ?
    C41 C42 . 1.383(4) ?
    C41 H41 . 0.9500 ?
    C42 H42 . 0.9500 ?
    O2A C21A . 1.452(5) ?
    C20A C21A . 1.507(6) ?
    C20A H20A . 0.9900 ?
    C20A H20B . 0.9900 ?
    C21A H21A . 0.9900 ?
    C21A H21B . 0.9900 ?
    O2B C21B . 1.486(14) ?
    C20B C21B . 1.498(17) ?
    C20B H20C . 0.9900 ?
    C20B H20D . 0.9900 ?
    C21B H21C . 0.9900 ?
    C21B H21D . 0.9900 ?
    C1S C2S . 1.33(2) ?
    C1S H1S1 . 0.9800 ?
    C1S H1S2 . 0.9800 ?
    C1S H1S3 . 0.9800 ?
    C2S N2S . 1.40(2) ?
    N2S C2S 2 1.40(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C6 O1 C5 . . 109.24(19) ?
    C25 O4 C29 . . 117.6(2) ?
    C27 O5 C36 . . 119.4(2) ?
    C17 N4 C16 . . 119.8(2) ?
    C17 N4 C19 . . 120.5(2) ?
    C16 N4 C19 . . 119.7(2) ?
    N1 C1 C2 . . 177.7(3) ?
    C6 C2 C1 . . 122.5(2) ?
    C6 C2 C3 . . 120.5(2) ?
    C1 C2 C3 . . 117.0(2) ?
    N2 C3 C2 . . 179.0(3) ?
    C11 C4 C7 . . 130.3(2) ?
    C11 C4 C5 . . 123.7(2) ?
    C7 C4 C5 . . 106.0(2) ?
    O1 C5 C4 . . 104.19(19) ?
    O1 C5 C9 . . 107.3(2) ?
    C4 C5 C9 . . 112.6(2) ?
    O1 C5 C8 . . 106.3(2) ?
    C4 C5 C8 . . 113.8(2) ?
    C9 C5 C8 . . 111.9(2) ?
    O1 C6 C2 . . 117.2(2) ?
    O1 C6 C7 . . 111.5(2) ?
    C2 C6 C7 . . 131.4(2) ?
    C6 C7 C10 . . 123.6(2) ?
    C6 C7 C4 . . 109.1(2) ?
    C10 C7 C4 . . 126.9(2) ?
    C5 C8 H8A . . 109.5 ?
    C5 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C5 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C5 C9 H9A . . 109.5 ?
    C5 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C5 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N3 C10 C7 . . 177.0(3) ?
    C4 C11 C12 . . 123.7(2) n
    C4 C11 H11 . . 118.2 ?
    C12 C11 H11 . . 118.2 ?
    C13 C12 C11 . . 129.0(3) n
    C13 C12 H12 . . 115.5 ?
    C11 C12 H12 . . 115.5 ?
    C12 C13 C14 . . 120.3(3) ?
    C12 C13 C20A . . 120.6(3) ?
    C14 C13 C20A . . 118.9(3) ?
    C12 C13 C20B . . 112.8(5) ?
    C14 C13 C20B . . 115.7(5) ?
    C18 C14 C15 . . 114.8(2) ?
    C18 C14 C13 . . 122.2(2) ?
    C15 C14 C13 . . 123.0(2) ?
    C16 C15 C14 . . 121.7(3) ?
    C16 C15 H15 . . 119.1 ?
    C14 C15 H15 . . 119.1 ?
    N4 C16 C15 . . 120.9(3) ?
    N4 C16 H16 . . 119.5 ?
    C15 C16 H16 . . 119.5 ?
    N4 C17 C18 . . 121.1(2) ?
    N4 C17 H17 . . 119.4 ?
    C18 C17 H17 . . 119.4 ?
    C17 C18 C14 . . 121.6(3) ?
    C17 C18 H18 . . 119.2 ?
    C14 C18 H18 . . 119.2 ?
    N4 C19 H19A . . 109.5 ?
    N4 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    N4 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    O3 C22 O2A . . 123.0(3) ?
    O3 C22 O2B . . 115.1(4) ?
    O2A C22 O2B . . 45.3(3) ?
    O3 C22 C23 . . 125.3(3) ?
    O2A C22 C23 . . 111.4(3) ?
    O2B C22 C23 . . 106.2(4) ?
    C24 C23 C28 . . 122.1(3) ?
    C24 C23 C22 . . 120.1(3) ?
    C28 C23 C22 . . 117.8(3) ?
    C25 C24 C23 . . 118.5(3) ?
    C25 C24 H24 . . 120.7 ?
    C23 C24 H24 . . 120.7 ?
    O4 C25 C24 . . 124.6(2) ?
    O4 C25 C26 . . 114.9(2) ?
    C24 C25 C26 . . 120.4(3) ?
    C27 C26 C25 . . 120.1(3) ?
    C27 C26 H26 . . 119.9 ?
    C25 C26 H26 . . 119.9 ?
    O5 C27 C26 . . 114.3(2) ?
    O5 C27 C28 . . 124.8(3) ?
    C26 C27 C28 . . 120.9(3) ?
    C27 C28 C23 . . 117.8(3) ?
    C27 C28 H28 . . 121.1 ?
    C23 C28 H28 . . 121.1 ?
    O4 C29 C30 . . 109.3(2) ?
    O4 C29 H29A . . 109.8 ?
    C30 C29 H29A . . 109.8 ?
    O4 C29 H29B . . 109.8 ?
    C30 C29 H29B . . 109.8 ?
    H29A C29 H29B . . 108.3 ?
    C35 C30 C31 . . 118.7(3) ?
    C35 C30 C29 . . 122.9(3) ?
    C31 C30 C29 . . 118.4(3) ?
    C32 C31 C30 . . 120.4(3) ?
    C32 C31 H31 . . 119.8 ?
    C30 C31 H31 . . 119.8 ?
    C33 C32 C31 . . 120.3(3) ?
    C33 C32 H32 . . 119.9 ?
    C31 C32 H32 . . 119.9 ?
    C34 C33 C32 . . 119.7(3) ?
    C34 C33 H33 . . 120.1 ?
    C32 C33 H33 . . 120.1 ?
    C33 C34 C35 . . 120.4(3) ?
    C33 C34 H34 . . 119.8 ?
    C35 C34 H34 . . 119.8 ?
    C34 C35 C30 . . 120.5(3) ?
    C34 C35 H35 . . 119.8 ?
    C30 C35 H35 . . 119.8 ?
    O5 C36 C37 . . 113.9(2) ?
    O5 C36 H36A . . 108.8 ?
    C37 C36 H36A . . 108.8 ?
    O5 C36 H36B . . 108.8 ?
    C37 C36 H36B . . 108.8 ?
    H36A C36 H36B . . 107.7 ?
    C38 C37 C42 . . 118.1(3) ?
    C38 C37 C36 . . 120.7(3) ?
    C42 C37 C36 . . 120.9(3) ?
    C37 C38 C39 . . 120.6(3) ?
    C37 C38 H38 . . 119.7 ?
    C39 C38 H38 . . 119.7 ?
    C40 C39 C38 . . 120.5(3) ?
    C40 C39 H39 . . 119.8 ?
    C38 C39 H39 . . 119.8 ?
    C39 C40 C41 . . 119.6(3) ?
    C39 C40 H40 . . 120.2 ?
    C41 C40 H40 . . 120.2 ?
    C40 C41 C42 . . 120.1(3) ?
    C40 C41 H41 . . 119.9 ?
    C42 C41 H41 . . 119.9 ?
    C41 C42 C37 . . 121.1(3) ?
    C41 C42 H42 . . 119.4 ?
    C37 C42 H42 . . 119.4 ?
    C22 O2A C21A . . 116.9(2) ?
    C21A C20A C13 . . 108.7(3) ?
    C21A C20A H20A . . 110.0 ?
    C13 C20A H20A . . 110.0 ?
    C21A C20A H20B . . 110.0 ?
    C13 C20A H20B . . 110.0 ?
    H20A C20A H20B . . 108.3 ?
    O2A C21A C20A . . 110.6(3) ?
    O2A C21A H21A . . 109.5 ?
    C20A C21A H21A . . 109.5 ?
    O2A C21A H21B . . 109.5 ?
    C20A C21A H21B . . 109.5 ?
    H21A C21A H21B . . 108.1 ?
    C22 O2B C21B . . 118.6(7) ?
    C21B C20B C13 . . 91.8(9) ?
    C21B C20B H20C . . 113.3 ?
    C13 C20B H20C . . 113.3 ?
    C21B C20B H20D . . 113.3 ?
    C13 C20B H20D . . 113.3 ?
    H20C C20B H20D . . 110.6 ?
    O2B C21B C20B . . 111.3(10) ?
    O2B C21B H21C . . 109.4 ?
    C20B C21B H21C . . 109.4 ?
    O2B C21B H21D . . 109.4 ?
    C20B C21B H21D . . 109.4 ?
    H21C C21B H21D . . 108.0 ?
    C1S C2S N2S . . 166.3(18) ?
    C2S N2S C2S 2 . 172.9(19) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C6 O1 C5 C4 . . . . -0.3(3) ?
    C6 O1 C5 C9 . . . . 119.3(2) ?
    C6 O1 C5 C8 . . . . -120.8(2) ?
    C11 C4 C5 O1 . . . . -178.4(3) ?
    C7 C4 C5 O1 . . . . 1.6(3) ?
    C11 C4 C5 C9 . . . . 65.7(4) ?
    C7 C4 C5 C9 . . . . -114.4(3) ?
    C11 C4 C5 C8 . . . . -63.0(4) ?
    C7 C4 C5 C8 . . . . 116.9(3) ?
    C5 O1 C6 C2 . . . . 178.2(3) ?
    C5 O1 C6 C7 . . . . -1.2(3) ?
    C1 C2 C6 O1 . . . . 178.3(3) ?
    C3 C2 C6 O1 . . . . -0.8(4) ?
    C1 C2 C6 C7 . . . . -2.5(5) ?
    C3 C2 C6 C7 . . . . 178.4(3) ?
    O1 C6 C7 C10 . . . . 174.9(3) ?
    C2 C6 C7 C10 . . . . -4.3(5) ?
    O1 C6 C7 C4 . . . . 2.3(4) ?
    C2 C6 C7 C4 . . . . -177.0(3) ?
    C11 C4 C7 C6 . . . . 177.6(3) ?
    C5 C4 C7 C6 . . . . -2.3(3) ?
    C11 C4 C7 C10 . . . . 5.3(5) ?
    C5 C4 C7 C10 . . . . -174.7(3) ?
    C7 C4 C11 C12 . . . . 6.6(5) ?
    C5 C4 C11 C12 . . . . -173.4(3) ?
    C4 C11 C12 C13 . . . . -170.8(3) ?
    C11 C12 C13 C14 . . . . -177.2(3) ?
    C11 C12 C13 C20A . . . . 8.4(6) ?
    C11 C12 C13 C20B . . . . -35.0(7) ?
    C12 C13 C14 C18 . . . . 175.4(3) ?
    C20A C13 C14 C18 . . . . -10.1(5) ?
    C20B C13 C14 C18 . . . . 34.2(7) ?
    C12 C13 C14 C15 . . . . -5.0(5) ?
    C20A C13 C14 C15 . . . . 169.6(3) ?
    C20B C13 C14 C15 . . . . -146.1(6) ?
    C18 C14 C15 C16 . . . . -1.5(5) ?
    C13 C14 C15 C16 . . . . 178.8(3) ?
    C17 N4 C16 C15 . . . . -0.6(5) ?
    C19 N4 C16 C15 . . . . 179.9(3) ?
    C14 C15 C16 N4 . . . . 1.8(5) ?
    C16 N4 C17 C18 . . . . -0.8(4) ?
    C19 N4 C17 C18 . . . . 178.7(3) ?
    N4 C17 C18 C14 . . . . 1.0(5) ?
    C15 C14 C18 C17 . . . . 0.2(5) ?
    C13 C14 C18 C17 . . . . 179.9(3) ?
    O3 C22 C23 C24 . . . . -176.7(4) ?
    O2A C22 C23 C24 . . . . -2.8(5) ?
    O2B C22 C23 C24 . . . . 45.0(5) ?
    O3 C22 C23 C28 . . . . 1.9(6) ?
    O2A C22 C23 C28 . . . . 175.8(3) ?
    O2B C22 C23 C28 . . . . -136.4(4) ?
    C28 C23 C24 C25 . . . . 0.2(5) ?
    C22 C23 C24 C25 . . . . 178.8(3) ?
    C29 O4 C25 C24 . . . . -0.2(4) ?
    C29 O4 C25 C26 . . . . 179.8(3) ?
    C23 C24 C25 O4 . . . . 179.8(3) ?
    C23 C24 C25 C26 . . . . -0.3(4) ?
    O4 C25 C26 C27 . . . . -179.1(3) ?
    C24 C25 C26 C27 . . . . 0.9(4) ?
    C36 O5 C27 C26 . . . . 175.3(3) ?
    C36 O5 C27 C28 . . . . -5.9(4) ?
    C25 C26 C27 O5 . . . . 177.3(3) ?
    C25 C26 C27 C28 . . . . -1.6(5) ?
    O5 C27 C28 C23 . . . . -177.3(3) ?
    C26 C27 C28 C23 . . . . 1.5(4) ?
    C24 C23 C28 C27 . . . . -0.9(5) ?
    C22 C23 C28 C27 . . . . -179.4(3) ?
    C25 O4 C29 C30 . . . . -178.0(2) ?
    O4 C29 C30 C35 . . . . 14.4(4) ?
    O4 C29 C30 C31 . . . . -167.4(3) ?
    C35 C30 C31 C32 . . . . -0.8(5) ?
    C29 C30 C31 C32 . . . . -179.1(3) ?
    C30 C31 C32 C33 . . . . 0.5(5) ?
    C31 C32 C33 C34 . . . . 0.2(5) ?
    C32 C33 C34 C35 . . . . -0.5(5) ?
    C33 C34 C35 C30 . . . . 0.1(5) ?
    C31 C30 C35 C34 . . . . 0.5(5) ?
    C29 C30 C35 C34 . . . . 178.7(3) ?
    C27 O5 C36 C37 . . . . -78.9(3) ?
    O5 C36 C37 C38 . . . . 152.5(3) ?
    O5 C36 C37 C42 . . . . -34.0(4) ?
    C42 C37 C38 C39 . . . . -1.9(4) ?
    C36 C37 C38 C39 . . . . 171.8(3) ?
    C37 C38 C39 C40 . . . . 1.2(5) ?
    C38 C39 C40 C41 . . . . 1.1(5) ?
    C39 C40 C41 C42 . . . . -2.6(5) ?
    C40 C41 C42 C37 . . . . 1.9(4) ?
    C38 C37 C42 C41 . . . . 0.4(4) ?
    C36 C37 C42 C41 . . . . -173.3(3) ?
    O3 C22 O2A C21A . . . . -3.8(5) ?
    C23 C22 O2A C21A . . . . -177.8(3) ?
    C12 C13 C20A C21A . . . . -93.6(4) ?
    C14 C13 C20A C21A . . . . 91.9(4) ?
    C22 O2A C21A C20A . . . . -82.2(4) ?
    C13 C20A C21A O2A . . . . -179.1(2) ?
    O3 C22 O2B C21B . . . . 26.8(9) ?
    C23 C22 O2B C21B . . . . 170.0(7) ?
    C12 C13 C20B C21B . . . . 104.1(7) ?
    C14 C13 C20B C21B . . . . -111.9(7) ?
    C22 O2B C21B C20B . . . . 60.6(11) ?
    C13 C20B C21B O2B . . . . 174.5(7) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C9 H9A N1 6_576 0.98 2.59 3.529(4) 161 Y
    C9 H9B N3 7_565 0.98 2.59 3.497(5) 153 Y
    C16 H16 N1 4_544 0.95 2.51 3.406(4) 156 Y
    C17 H17 N2 1_545 0.95 2.51 3.380(4) 152 Y
    C19 H19C N2 1_545 0.98 2.50 3.340(4) 143 Y
    C26 H26 O5 5_566 0.95 2.51 3.398(4) 155 Y
    C8 H8B Cg1 6_565 0.98 2.54 3.515(3) 171 Y
