# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_gr0778
_database_code_depnum_ccdc_archive 'CCDC 1037530'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_chemical_formula_sum            'C26 H27 N3 O8'
_chemical_formula_moiety         'C26 H27 N3 O8'
_chemical_formula_weight         509.56
_chemical_melting_point          ?

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P_21_21_21
_symmetry_space_group_name_Hall  p_2ac_2ab

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z

_cell_length_a                   10.6406(4)
_cell_length_b                   11.0802(5)
_cell_length_c                   21.8683(8)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2578.27(18)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      66.95
_cell_measurement_temperature    100(2)

_exptl_absorpt_coefficient_mu    .823
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.339
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'light brownish'

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_T_max  0.7529

_diffrn_reflns_number            33278
_reflns_number_total             4541
_reflns_Friedel_coverage         .758
_reflns_number_gt                4495
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         67.4
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .028
_refine_ls_wR_factor_ref         .03
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_number_reflns         4495
_refine_ls_number_parameters     443
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[5.8σ²/(F)]
;
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .001
_refine_diff_density_min         -.164
_refine_diff_density_max         .199

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       1197(211)
_refine_ls_abs_structure_details Flack-parameter
_refine_ls_abs_structure_Flack   0.12(16)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    'xtal GENTAN'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 104 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 108 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 32 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 12 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 .65220(15) .37246(12) .59800(6) .0186(7) Uani ? ? 1.00000 ? ?
C4 .60015(15) .25893(13) .63230(6) .0201(7) Uani ? ? 1.00000 ? ?
C1 .70067(15) .47386(13) .70032(6) .0207(8) Uani ? ? 1.00000 ? ?
C11 .58805(19) .70011(13) .60675(7) .0264(8) Uani ? ? 1.00000 ? ?
C3 .68045(16) .24437(13) .69101(6) .0192(8) Uani ? ? 1.00000 ? ?
C10 .67173(15) .60357(12) .60534(6) .0212(7) Uani ? ? 1.00000 ? ?
C18 .89727(18) .26939(16) .85966(7) .0300(9) Uani ? ? 1.00000 ? ?
C6 .63667(16) .48716(12) .63769(6) .0191(8) Uani ? ? 1.00000 ? ?
C2 .66629(16) .35507(12) .73281(6) .0196(8) Uani ? ? 1.00000 ? ?
C16 .73194(15) .34391(13) .79426(6) .0216(7) Uani ? ? 1.00000 ? ?
C21 .67968(16) .40249(13) .84453(6) .0243(8) Uani ? ? 1.00000 ? ?
C13 .73159(18) .82340(14) .54950(7) .0311(9) Uani ? ? 1.00000 ? ?
C19 .84391(17) .32667(14) .90954(7) .0303(9) Uani ? ? 1.00000 ? ?
N3 .84256(13) .48446(10) .69579(5) .0214(6) Uani ? ? 1.00000 ? ?
N1 .42465(13) .43414(12) .47613(5) .0256(7) Uani ? ? 1.00000 ? ?
N2 .74064(13) .32344(11) .45734(5) .0253(7) Uani ? ? 1.00000 ? ?
O5 .89936(10) .41192(9) .66326(4) .0255(6) Uani ? ? 1.00000 ? ?
O1 .47015(10) .42823(9) .53763(4) .0234(5) Uani ? ? 1.00000 ? ?
O6 .54988(11) .12004(9) .75686(5) .0278(6) Uani ? ? 1.00000 ? ?
O7 .72690(11) .04281(9) .71645(4) .0263(6) Uani ? ? 1.00000 ? ?
O4 .89383(11) .56389(10) .72524(5) .0316(6) Uani ? ? 1.00000 ? ?
O3 .83117(11) .32520(10) .49194(5) .0320(6) Uani ? ? 1.00000 ? ?
C7 .58825(14) .38823(12) .53779(6) .0194(7) Uani ? ? 1.00000 ? ?
C20 .73413(17) .39291(14) .90198(7) .0291(8) Uani ? ? 1.00000 ? ?
C23 .70408(18) -.07074(15) .74865(9) .0342(10) Uani ? ? 1.00000 ? ?
C9 .51596(15) .39623(13) .44159(6) .0224(8) Uani ? ? 1.00000 ? ?
C22 .64261(15) .13075(13) .72567(6) .0215(8) Uani ? ? 1.00000 ? ?
C17 .84179(17) .27771(14) .80249(7) .0258(8) Uani ? ? 1.00000 ? ?
C25 .60978(17) .14660(13) .59205(7) .0233(8) Uani ? ? 1.00000 ? ?
C26 .50035(18) .39197(16) .37357(7) .0293(9) Uani ? ? 1.00000 ? ?
C8 .62163(14) .36653(13) .47843(6) .0205(7) Uani ? ? 1.00000 ? ?
C24 .8176(2) -.14833(16) .73984(10) .0399(11) Uani ? ? 1.00000 ? ?
O8 .47528(11) .28002(9) .65187(5) .0225(6) Uani ? ? 1.00000 ? ?
C15 .78588(16) .61814(14) .57456(6) .0247(8) Uani ? ? 1.00000 ? ?
C14 .81574(18) .72836(14) .54740(7) .0293(9) Uani ? ? 1.00000 ? ?
O2 .74581(13) .28756(13) .40433(5) .0454(8) Uani ? ? 1.00000 ? ?
C12 .61805(18) .80899(14) .57863(7) .0314(9) Uani ? ? 1.00000 ? ?
H17 .8762(16) .2323(15) .7698(7) .023(4) Uiso ? ? 1.00000 ? ?
H15 .8458(16) .5497(14) .5719(6) .017(4) Uiso ? ? 1.00000 ? ?
H21 .6053(17) .4498(16) .8376(7) .025(4) Uiso ? ? 1.00000 ? ?
H14 .8912(18) .7342(15) .5273(7) .027(4) Uiso ? ? 1.00000 ? ?
H13 .7583(17) .8960(17) .5297(8) .033(5) Uiso ? ? 1.00000 ? ?
H24a .831(2) -.1686(18) .6976(10) .047(6) Uiso ? ? 1.00000 ? ?
H23b .6932(17) -.0512(15) .7930(8) .030(4) Uiso ? ? 1.00000 ? ?
H11 .5128(18) .6907(14) .6280(7) .022(4) Uiso ? ? 1.00000 ? ?
H26b .568(2) .436(2) .3537(8) .040(5) Uiso ? ? 1.00000 ? ?
H26a .5061(17) .3071(17) .3596(7) .026(4) Uiso ? ? 1.00000 ? ?
H27c .420(2) .4304(18) .3622(8) .037(5) Uiso ? ? 1.00000 ? ?
H25b .5834(16) .0765(16) .6143(7) .023(4) Uiso ? ? 1.00000 ? ?
H25c .696(2) .1340(16) .5776(8) .037(5) Uiso ? ? 1.00000 ? ?
H25a .5563(16) .1547(15) .5544(8) .025(4) Uiso ? ? 1.00000 ? ?
H1 .6803(13) .5396(12) .7247(6) .005(3) Uiso ? ? 1.00000 ? ?
H5 .7405(15) .3602(12) .5890(6) .010(3) Uiso ? ? 1.00000 ? ?
H3 .7620(17) .2379(13) .6783(6) .013(4) Uiso ? ? 1.00000 ? ?
H20 .6942(16) .4307(15) .9376(8) .029(4) Uiso ? ? 1.00000 ? ?
H2 .5824(16) .3638(12) .7413(6) .009(3) Uiso ? ? 1.00000 ? ?
H19 .8854(16) .3196(15) .9499(8) .027(4) Uiso ? ? 1.00000 ? ?
H18 .972(2) .2216(18) .8641(8) .039(5) Uiso ? ? 1.00000 ? ?
H12 .5600(19) .8739(18) .5802(8) .037(5) Uiso ? ? 1.00000 ? ?
H24b .800(2) -.222(2) .7622(9) .045(5) Uiso ? ? 1.00000 ? ?
H23a .631(2) -.1087(18) .7298(9) .040(5) Uiso ? ? 1.00000 ? ?
H24c .887(3) -.108(2) .7609(11) .072(8) Uiso ? ? 1.00000 ? ?
H6 .5557(17) .4947(13) .6470(6) .012(4) Uiso ? ? 1.00000 ? ?
H .433(2) .260(2) .6233(10) .050(6) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
C5 H5 . . .970(16) ?
C5 C7 . . 1.492(2) ?
C5 C6 . . 1.5478(19) ?
C5 C4 . . 1.566(2) ?
C4 O8 . . 1.415(2) ?
C4 C25 . . 1.528(2) ?
C4 C3 . . 1.551(2) ?
C1 H1 . . .929(13) ?
C1 N3 . . 1.518(2) ?
C1 C6 . . 1.537(2) ?
C1 C2 . . 1.540(2) ?
C11 H11 . . .931(19) ?
C11 C12 . . 1.391(2) ?
C11 C10 . . 1.392(2) ?
C3 H3 . . .915(17) ?
C3 C22 . . 1.524(2) ?
C3 C2 . . 1.537(2) ?
C10 C15 . . 1.398(2) ?
C10 C6 . . 1.518(2) ?
C18 H18 . . .96(2) ?
C18 C19 . . 1.384(2) ?
C18 C17 . . 1.386(2) ?
C6 H6 . . .889(18) ?
C2 H2 . . .917(17) ?
C2 C16 . . 1.520(2) ?
C16 C17 . . 1.392(2) ?
C16 C21 . . 1.392(2) ?
C21 H21 . . .961(18) ?
C21 C20 . . 1.388(2) ?
C13 H13 . . .957(18) ?
C13 C12 . . 1.375(3) ?
C13 C14 . . 1.383(2) ?
C19 H19 . . .990(18) ?
C19 C20 . . 1.389(2) ?
N3 O4 . . 1.2194(16) ?
N3 O5 . . 1.2318(15) ?
N1 C9 . . 1.300(2) ?
N1 O1 . . 1.4309(14) ?
N2 O3 . . 1.2252(17) ?
N2 O2 . . 1.2267(16) ?
N2 C8 . . 1.430(2) ?
O1 C7 . . 1.3325(18) ?
O6 C22 . . 1.2053(19) ?
O7 C22 . . 1.3396(19) ?
O7 C23 . . 1.462(2) ?
C7 C8 . . 1.3671(19) ?
C20 H20 . . .982(17) ?
C23 H23a . . .97(2) ?
C23 H23b . . 1.001(17) ?
C23 C24 . . 1.495(3) ?
C9 C8 . . 1.422(2) ?
C9 C26 . . 1.497(2) ?
C17 H17 . . .948(16) ?
C25 H25b . . .959(17) ?
C25 H25c . . .98(2) ?
C25 H25a . . 1.005(17) ?
C26 H26b . . .97(2) ?
C26 H27c . . .99(2) ?
C26 H26a . . .991(18) ?
C24 H24a . . .96(2) ?
C24 H24b . . .97(2) ?
C24 H24c . . .98(3) ?
O8 H . . .80(2) ?
C15 H15 . . .992(16) ?
C15 C14 . . 1.395(2) ?
C14 H14 . . .918(19) ?
C12 H12 . . .95(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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
H5 C5 C7 . . . 106.2(8) ?
H5 C5 C6 . . . 109.4(8) ?
H5 C5 C4 . . . 109.2(8) ?
C7 C5 C6 . . . 110.48(11) ?
C7 C5 C4 . . . 110.82(12) ?
C6 C5 C4 . . . 110.69(11) ?
O8 C4 C25 . . . 111.82(13) ?
O8 C4 C3 . . . 106.51(11) ?
O8 C4 C5 . . . 110.13(12) ?
C25 C4 C3 . . . 110.81(12) ?
C25 C4 C5 . . . 110.78(11) ?
C3 C4 C5 . . . 106.58(12) ?
H1 C1 N3 . . . 102.1(9) ?
H1 C1 C6 . . . 109.5(8) ?
H1 C1 C2 . . . 110.5(8) ?
N3 C1 C6 . . . 112.05(11) ?
N3 C1 C2 . . . 109.42(12) ?
C6 C1 C2 . . . 112.83(12) ?
H11 C11 C12 . . . 121.0(10) ?
H11 C11 C10 . . . 118.4(10) ?
C12 C11 C10 . . . 120.65(17) ?
H3 C3 C22 . . . 109.7(9) ?
H3 C3 C2 . . . 109.7(9) ?
H3 C3 C4 . . . 106.2(9) ?
C22 C3 C2 . . . 109.73(11) ?
C22 C3 C4 . . . 110.62(12) ?
C2 C3 C4 . . . 110.82(12) ?
C11 C10 C15 . . . 118.53(13) ?
C11 C10 C6 . . . 119.05(14) ?
C15 C10 C6 . . . 122.42(13) ?
H18 C18 C19 . . . 120.8(11) ?
H18 C18 C17 . . . 118.8(11) ?
C19 C18 C17 . . . 120.39(17) ?
H6 C6 C10 . . . 105.4(9) ?
H6 C6 C1 . . . 103.6(9) ?
H6 C6 C5 . . . 108.0(9) ?
C10 C6 C1 . . . 112.83(12) ?
C10 C6 C5 . . . 114.22(11) ?
C1 C6 C5 . . . 111.95(12) ?
H2 C2 C16 . . . 106.0(8) ?
H2 C2 C3 . . . 107.5(9) ?
H2 C2 C1 . . . 103.6(9) ?
C16 C2 C3 . . . 114.57(12) ?
C16 C2 C1 . . . 111.62(12) ?
C3 C2 C1 . . . 112.60(11) ?
C17 C16 C21 . . . 118.62(13) ?
C17 C16 C2 . . . 122.92(13) ?
C21 C16 C2 . . . 118.46(14) ?
H21 C21 C20 . . . 121.9(9) ?
H21 C21 C16 . . . 117.3(9) ?
C20 C21 C16 . . . 120.82(15) ?
H13 C13 C12 . . . 124.6(11) ?
H13 C13 C14 . . . 115.6(11) ?
C12 C13 C14 . . . 119.72(15) ?
H19 C19 C18 . . . 118.9(10) ?
H19 C19 C20 . . . 121.5(10) ?
C18 C19 C20 . . . 119.56(15) ?
O4 N3 O5 . . . 123.81(14) ?
O4 N3 C1 . . . 117.81(11) ?
O5 N3 C1 . . . 118.38(11) ?
C9 N1 O1 . . . 106.16(12) ?
O3 N2 O2 . . . 123.61(14) ?
O3 N2 C8 . . . 119.45(11) ?
O2 N2 C8 . . . 116.93(13) ?
C7 O1 N1 . . . 109.68(10) ?
C22 O7 C23 . . . 116.25(12) ?
O1 C7 C8 . . . 107.52(12) ?
O1 C7 C5 . . . 118.12(12) ?
C8 C7 C5 . . . 134.32(14) ?
H20 C20 C21 . . . 120.4(10) ?
H20 C20 C19 . . . 119.7(10) ?
C21 C20 C19 . . . 119.95(15) ?
H23a C23 H23b . . . 114.4(15) ?
H23a C23 O7 . . . 107.5(11) ?
H23a C23 C24 . . . 109.8(12) ?
H23b C23 O7 . . . 107.5(10) ?
H23b C23 C24 . . . 110.0(10) ?
O7 C23 C24 . . . 107.37(15) ?
N1 C9 C8 . . . 109.66(12) ?
N1 C9 C26 . . . 120.28(14) ?
C8 C9 C26 . . . 130.04(14) ?
O6 C22 O7 . . . 124.16(13) ?
O6 C22 C3 . . . 125.39(14) ?
O7 C22 C3 . . . 110.44(12) ?
H17 C17 C18 . . . 118.7(10) ?
H17 C17 C16 . . . 120.4(10) ?
C18 C17 C16 . . . 120.64(15) ?
H25b C25 H25c . . . 108.8(15) ?
H25b C25 H25a . . . 108.8(14) ?
H25b C25 C4 . . . 110.3(10) ?
H25c C25 H25a . . . 106.3(14) ?
H25c C25 C4 . . . 111.3(11) ?
H25a C25 C4 . . . 111.2(9) ?
H26b C26 H27c . . . 108.4(17) ?
H26b C26 H26a . . . 106.8(16) ?
H26b C26 C9 . . . 110.2(11) ?
H27c C26 H26a . . . 112.6(15) ?
H27c C26 C9 . . . 109.4(11) ?
H26a C26 C9 . . . 109.2(9) ?
C7 C8 C9 . . . 106.97(13) ?
C7 C8 N2 . . . 126.53(13) ?
C9 C8 N2 . . . 126.50(12) ?
H24a C24 H24b . . . 108.5(17) ?
H24a C24 H24c . . . 117(2) ?
H24a C24 C23 . . . 112.1(13) ?
H24b C24 H24c . . . 107(2) ?
H24b C24 C23 . . . 105.1(12) ?
H24c C24 C23 . . . 106.3(16) ?
H O8 C4 . . . 104.3(17) ?
H15 C15 C14 . . . 119.8(9) ?
H15 C15 C10 . . . 119.9(9) ?
C14 C15 C10 . . . 120.27(15) ?
H14 C14 C13 . . . 121.9(11) ?
H14 C14 C15 . . . 117.7(11) ?
C13 C14 C15 . . . 120.34(16) ?
H12 C12 C13 . . . 120.0(12) ?
H12 C12 C11 . . . 119.5(12) ?
C13 C12 C11 . . . 120.47(16) ?

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 #<< enter yes for value to be published
C6 C5 C4 C3 . . . . -62.01(15) ?
C6 C5 C4 C25 . . . . 177.36(13) ?
C6 C5 C4 O8 . . . . 53.14(15) ?
C7 C5 C4 C3 . . . . 175.05(12) ?
C7 C5 C4 C25 . . . . 54.42(17) ?
C7 C5 C4 O8 . . . . -69.81(14) ?
H5 C5 C4 C3 . . . . 58.5(9) ?
H5 C5 C4 C25 . . . . -62.2(9) ?
H5 C5 C4 O8 . . . . 173.6(8) ?
C4 C5 C6 C1 . . . . 56.47(17) ?
C4 C5 C6 C10 . . . . -173.74(13) ?
C4 C5 C6 H6 . . . . -56.9(10) ?
C7 C5 C6 C1 . . . . 179.61(12) ?
C7 C5 C6 C10 . . . . -50.60(18) ?
C7 C5 C6 H6 . . . . 66.2(10) ?
H5 C5 C6 C1 . . . . -63.9(9) ?
H5 C5 C6 C10 . . . . 65.9(9) ?
H5 C5 C6 H6 . . . . -177.2(13) ?
C4 C5 C7 O1 . . . . 73.61(15) ?
C4 C5 C7 C8 . . . . -103.59(19) ?
C6 C5 C7 O1 . . . . -49.45(17) ?
C6 C5 C7 C8 . . . . 133.35(17) ?
H5 C5 C7 O1 . . . . -168.0(9) ?
H5 C5 C7 C8 . . . . 14.8(9) ?
C5 C4 C3 C2 . . . . 61.83(15) ?
C5 C4 C3 C22 . . . . -176.23(12) ?
C5 C4 C3 H3 . . . . -57.2(10) ?
C25 C4 C3 C2 . . . . -177.56(13) ?
C25 C4 C3 C22 . . . . -55.63(16) ?
C25 C4 C3 H3 . . . . 63.4(10) ?
O8 C4 C3 C2 . . . . -55.74(15) ?
O8 C4 C3 C22 . . . . 66.20(14) ?
O8 C4 C3 H3 . . . . -174.8(9) ?
C5 C4 C25 H25b . . . . 175.9(11) ?
C5 C4 C25 H25c . . . . 54.9(11) ?
C5 C4 C25 H25a . . . . -63.3(11) ?
C3 C4 C25 H25b . . . . 57.8(11) ?
C3 C4 C25 H25c . . . . -63.1(11) ?
C3 C4 C25 H25a . . . . 178.6(10) ?
O8 C4 C25 H25b . . . . -60.9(11) ?
O8 C4 C25 H25c . . . . 178.2(11) ?
O8 C4 C25 H25a . . . . 60.0(11) ?
C5 C4 O8 H . . . . 87.5(17) ?
C3 C4 O8 H . . . . -157.3(17) ?
C25 C4 O8 H . . . . -36.1(17) ?
C2 C1 C6 C5 . . . . -48.83(17) ?
C2 C1 C6 C10 . . . . -179.34(12) ?
C2 C1 C6 H6 . . . . 67.2(10) ?
N3 C1 C6 C5 . . . . 75.21(15) ?
N3 C1 C6 C10 . . . . -55.30(16) ?
N3 C1 C6 H6 . . . . -168.7(10) ?
H1 C1 C6 C5 . . . . -172.3(9) ?
H1 C1 C6 C10 . . . . 57.2(9) ?
H1 C1 C6 H6 . . . . -56.2(13) ?
C6 C1 C2 C3 . . . . 48.91(18) ?
C6 C1 C2 C16 . . . . 179.42(12) ?
C6 C1 C2 H2 . . . . -66.9(9) ?
N3 C1 C2 C3 . . . . -76.56(15) ?
N3 C1 C2 C16 . . . . 53.95(15) ?
N3 C1 C2 H2 . . . . 167.6(9) ?
H1 C1 C2 C3 . . . . 171.9(9) ?
H1 C1 C2 C16 . . . . -57.6(9) ?
H1 C1 C2 H2 . . . . 56.0(13) ?
C6 C1 N3 O5 . . . . -59.56(15) ?
C6 C1 N3 O4 . . . . 121.20(13) ?
C2 C1 N3 O5 . . . . 66.36(14) ?
C2 C1 N3 O4 . . . . -112.88(13) ?
H1 C1 N3 O5 . . . . -176.6(8) ?
H1 C1 N3 O4 . . . . 4.1(8) ?
C12 C11 C10 C6 . . . . 178.74(14) ?
C12 C11 C10 C15 . . . . -.6(2) ?
H11 C11 C10 C6 . . . . .6(12) ?
H11 C11 C10 C15 . . . . -178.7(12) ?
C10 C11 C12 C13 . . . . -.7(2) ?
C10 C11 C12 H12 . . . . -179.8(13) ?
H11 C11 C12 C13 . . . . 177.4(12) ?
H11 C11 C12 H12 . . . . -1.7(18) ?
C4 C3 C2 C1 . . . . -56.47(17) ?
C4 C3 C2 C16 . . . . 174.54(13) ?
C4 C3 C2 H2 . . . . 57.0(9) ?
C22 C3 C2 C1 . . . . -178.92(13) ?
C22 C3 C2 C16 . . . . 52.08(18) ?
C22 C3 C2 H2 . . . . -65.5(9) ?
H3 C3 C2 C1 . . . . 60.5(10) ?
H3 C3 C2 C16 . . . . -68.5(10) ?
H3 C3 C2 H2 . . . . 173.9(13) ?
C4 C3 C22 O6 . . . . -76.64(17) ?
C4 C3 C22 O7 . . . . 102.98(14) ?
C2 C3 C22 O6 . . . . 45.9(2) ?
C2 C3 C22 O7 . . . . -134.45(13) ?
H3 C3 C22 O6 . . . . 166.5(10) ?
H3 C3 C22 O7 . . . . -13.9(10) ?
C11 C10 C6 C5 . . . . 130.00(15) ?
C11 C10 C6 C1 . . . . -100.65(17) ?
C11 C10 C6 H6 . . . . 11.7(10) ?
C15 C10 C6 C5 . . . . -50.7(2) ?
C15 C10 C6 C1 . . . . 78.67(17) ?
C15 C10 C6 H6 . . . . -169.0(10) ?
C11 C10 C15 C14 . . . . 1.7(2) ?
C11 C10 C15 H15 . . . . -178.1(10) ?
C6 C10 C15 C14 . . . . -177.67(13) ?
C6 C10 C15 H15 . . . . 2.6(10) ?
C17 C18 C19 C20 . . . . -.1(3) ?
C17 C18 C19 H19 . . . . -179.9(11) ?
H18 C18 C19 C20 . . . . -178.7(14) ?
H18 C18 C19 H19 . . . . 1.5(18) ?
C19 C18 C17 C16 . . . . .2(3) ?
C19 C18 C17 H17 . . . . -174.9(12) ?
H18 C18 C17 C16 . . . . 178.8(14) ?
H18 C18 C17 H17 . . . . 3.8(18) ?
C1 C2 C16 C21 . . . . 81.92(17) ?
C1 C2 C16 C17 . . . . -98.14(17) ?
C3 C2 C16 C21 . . . . -148.59(14) ?
C3 C2 C16 C17 . . . . 31.3(2) ?
H2 C2 C16 C21 . . . . -30.2(9) ?
H2 C2 C16 C17 . . . . 149.7(9) ?
C2 C16 C21 C20 . . . . 178.45(14) ?
C2 C16 C21 H21 . . . . -2.0(12) ?
C17 C16 C21 C20 . . . . -1.5(2) ?
C17 C16 C21 H21 . . . . 178.1(12) ?
C2 C16 C17 C18 . . . . -179.34(15) ?
C2 C16 C17 H17 . . . . -4.4(12) ?
C21 C16 C17 C18 . . . . .6(2) ?
C21 C16 C17 H17 . . . . 175.6(12) ?
C16 C21 C20 C19 . . . . 1.6(2) ?
C16 C21 C20 H20 . . . . -176.6(12) ?
H21 C21 C20 C19 . . . . -177.9(13) ?
H21 C21 C20 H20 . . . . 3.9(17) ?
C12 C13 C14 C15 . . . . .1(2) ?
C12 C13 C14 H14 . . . . 178.0(13) ?
H13 C13 C14 C15 . . . . -179.7(12) ?
H13 C13 C14 H14 . . . . -1.8(17) ?
C14 C13 C12 C11 . . . . .9(2) ?
C14 C13 C12 H12 . . . . -180.0(13) ?
H13 C13 C12 C11 . . . . -179.3(13) ?
H13 C13 C12 H12 . . . . -.2(18) ?
C18 C19 C20 C21 . . . . -.8(2) ?
C18 C19 C20 H20 . . . . 177.4(12) ?
H19 C19 C20 C21 . . . . 179.0(11) ?
H19 C19 C20 H20 . . . . -2.8(16) ?
C9 N1 O1 C7 . . . . .78(15) ?
O1 N1 C9 C26 . . . . -179.34(13) ?
O1 N1 C9 C8 . . . . -.67(16) ?
O3 N2 C8 C7 . . . . -14.4(2) ?
O3 N2 C8 C9 . . . . 164.84(14) ?
O2 N2 C8 C7 . . . . 166.40(15) ?
O2 N2 C8 C9 . . . . -14.4(2) ?
N1 O1 C7 C5 . . . . -178.46(11) ?
N1 O1 C7 C8 . . . . -.55(15) ?
C22 O7 C23 C24 . . . . -171.48(14) ?
C22 O7 C23 H23b . . . . -53.1(11) ?
C22 O7 C23 H23a . . . . 70.4(12) ?
C23 O7 C22 C3 . . . . 178.24(12) ?
C23 O7 C22 O6 . . . . -2.1(2) ?
C5 C7 C8 N2 . . . . -3.1(3) ?
C5 C7 C8 C9 . . . . 177.56(15) ?
O1 C7 C8 N2 . . . . 179.51(13) ?
O1 C7 C8 C9 . . . . .14(16) ?
O7 C23 C24 H24a . . . . -63.2(14) ?
O7 C23 C24 H24b . . . . 179.1(12) ?
O7 C23 C24 H24c . . . . 65.6(15) ?
H23b C23 C24 H24a . . . . -179.9(17) ?
H23b C23 C24 H24b . . . . 62.4(16) ?
H23b C23 C24 H24c . . . . -51.1(19) ?
H23a C23 C24 H24a . . . . 53.3(18) ?
H23a C23 C24 H24b . . . . -64.4(17) ?
H23a C23 C24 H24c . . . . -178(2) ?
N1 C9 C26 H26b . . . . 126.3(14) ?
N1 C9 C26 H26a . . . . -116.6(11) ?
N1 C9 C26 H27c . . . . 7.1(13) ?
C8 C9 C26 H26b . . . . -52.1(14) ?
C8 C9 C26 H26a . . . . 65.0(11) ?
C8 C9 C26 H27c . . . . -171.2(13) ?
N1 C9 C8 N2 . . . . -179.01(14) ?
N1 C9 C8 C7 . . . . .36(17) ?
C26 C9 C8 N2 . . . . -.5(3) ?
C26 C9 C8 C7 . . . . 178.85(15) ?
C10 C15 C14 C13 . . . . -1.4(2) ?
C10 C15 C14 H14 . . . . -179.4(12) ?
H15 C15 C14 C13 . . . . 178.3(10) ?
H15 C15 C14 H14 . . . . .3(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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 #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H24a H24b 1.57(3) . . ?
H24b H24c 1.57(3) . . ?
H25b H25c 1.58(3) . . ?
H26b H26a 1.58(3) . . ?
H25c H25a 1.59(3) . . ?
H26b H27c 1.59(3) . . ?
H25b H25a 1.60(2) . . ?
H26a H27c 1.64(3) . . ?
H24a H24c 1.65(3) . . ?
H23b H23a 1.66(3) . . ?
C4 H 1.79(2) . . ?
N3 H1 1.938(14) . . ?
C1 H6 1.947(17) . . ?
C10 H6 1.951(16) . . ?
C1 H2 1.968(15) . . ?
C16 H2 1.979(16) . . ?
C23 H24b 1.98(2) . . ?
O7 H23a 1.98(2) . . ?
C14 H13 1.993(19) . . ?
C7 H5 1.994(15) . . ?
C15 H14 1.994(18) . . ?
C23 H24c 2.00(3) . . ?
O7 H23b 2.005(17) . . ?
C4 H3 2.008(17) . . ?
C5 H6 2.009(15) . . ?
C10 H11 2.009(19) . . ?
C3 H2 2.013(15) . . ?
C18 H17 2.020(16) . . ?
C16 H21 2.023(18) . . ?
C13 H12 2.02(2) . . ?
C13 H14 2.024(19) . . ?
C22 H3 2.024(16) . . ?
C11 H12 2.03(2) . . ?
C17 H18 2.03(2) . . ?
C12 H11 2.034(17) . . ?
C2 H3 2.036(15) . . ?
C16 H17 2.042(17) . . ?
C24 H23a 2.04(2) . . ?
C6 H1 2.044(13) . . ?
C9 H27c 2.05(2) . . ?
C9 H26a 2.049(16) . . ?
C9 H26b 2.050(19) . . ?
C19 H18 2.05(2) . . ?
C18 H19 2.055(18) . . ?
C2 H1 2.058(14) . . ?
C23 H24a 2.06(2) . . ?
C19 H20 2.061(17) . . ?
C20 H21 2.064(17) . . ?
C24 H23b 2.065(18) . . ?
C21 H20 2.066(17) . . ?
C4 H25b 2.067(18) . . ?
C12 H13 2.074(18) . . ?
C14 H15 2.075(16) . . ?
C10 H15 2.078(16) . . ?
C6 H5 2.082(14) . . ?
C20 H19 2.086(17) . . ?
C4 H25c 2.09(2) . . ?
C4 H5 2.095(15) . . ?
C4 H25a 2.110(17) . . ?
O2 H 2.15(2) . '3 556' ?
O3 O2 2.1610(16) . . ?
O5 O4 2.1624(15) . . ?
O1 C8 2.1774(17) . . ?
O1 C9 2.1850(16) . . ?
H1 H6 2.21(2) . . ?
N1 C8 2.226(2) . . ?
H1 H2 2.24(2) . . ?
C7 C9 2.2417(19) . . ?
O6 O7 2.2496(16) . . ?
H11 H6 2.26(2) . . ?
N1 C7 2.260(2) . . ?
H23b H24c 2.26(3) . . ?
C8 O2 2.2667(19) . . ?
H14 H13 2.28(3) . . ?
O4 H1 2.288(14) . . ?
O3 C8 2.2953(19) . . ?
H24b H23a 2.30(3) . . ?
H23b H24b 2.31(3) . . ?
H17 H18 2.31(2) . . ?
H25a H 2.31(3) . . ?
H15 H14 2.32(2) . . ?
H21 H2 2.32(2) . . ?
H24a H23a 2.33(3) . . ?
H11 H12 2.34(3) . . ?
H17 H3 2.34(2) . . ?
O7 H3 2.347(14) . . ?
C1 O4 2.349(2) . . ?
C3 O7 2.3541(18) . . ?
H19 H18 2.36(3) . . ?
O3 H5 2.363(14) . . ?
C25 H 2.36(2) . . ?
C1 O5 2.3659(19) . . ?
C3 O8 2.378(2) . . ?
H25b H12 2.38(3) . '1 545' ?
C23 C22 2.380(2) . . ?
H2 H23a 2.38(3) . '4 656' ?
O7 C24 2.383(2) . . ?
C14 C12 2.385(3) . . ?
H5 H3 2.39(2) . . ?
H21 H20 2.39(2) . . ?
H20 H19 2.39(2) . . ?
C21 C17 2.394(2) . . ?
H13 H12 2.39(3) . . ?
C18 C20 2.396(2) . . ?
C11 C15 2.398(3) . . ?
C11 C13 2.401(2) . . ?
C19 C17 2.403(2) . . ?
C21 C19 2.404(2) . . ?
H15 H5 2.41(2) . . ?
C13 C15 2.410(2) . . ?
C18 C16 2.413(2) . . ?
O5 H5 2.413(15) . . ?
C16 C20 2.418(2) . . ?
C10 C12 2.418(2) . . ?
C10 C14 2.422(2) . . ?
C5 O1 2.4243(18) . . ?
N1 C26 2.428(2) . . ?
C3 O6 2.4293(18) . . ?
C25 O8 2.438(2) . . ?
O5 H3 2.442(16) . . ?
C5 O8 2.4456(19) . . ?
O8 H2 2.448(14) . . ?
C11 H6 2.464(14) . . ?
N1 H27c 2.492(18) . . ?
C2 N3 2.496(2) . . ?
C6 C7 2.4979(19) . . ?
N2 C7 2.4980(19) . . ?
C5 C3 2.4983(19) . . ?
C2 C21 2.5030(19) . . ?
C2 C22 2.503(2) . . ?
C11 C6 2.509(2) . . ?
C4 C7 2.5180(19) . . ?
C21 H2 2.519(14) . . ?
C4 C22 2.528(2) . . ?
O8 H6 2.530(15) . . ?
C1 C16 2.531(2) . . ?
C6 N3 2.533(2) . . ?
C3 C25 2.534(2) . . ?
H2 H6 2.54(2) . . ?
C4 C2 2.542(2) . . ?
C1 C10 2.5445(19) . . ?
C5 C25 2.546(2) . . ?
N2 C9 2.546(2) . . ?
C22 H23b 2.554(17) . . ?
C6 C15 2.556(2) . . ?
C5 C1 2.5563(19) . . ?
C2 C17 2.558(2) . . ?
O6 H23b 2.560(17) . . ?
C1 C3 2.560(2) . . ?
C4 C6 2.561(2) . . ?
H25c H5 2.56(2) . . ?
C6 C2 2.5629(19) . . ?
C3 C16 2.572(2) . . ?
O7 H24c 2.57(3) . . ?
C5 C10 2.5742(19) . . ?
O5 H15 2.579(14) . . ?
H25c H3 2.58(2) . . ?
C5 H3 2.583(15) . . ?
C22 H25b 2.586(16) . . ?
N1 H13 2.586(18) . '3 466' ?
H25b H 2.60(3) . . ?
C2 H21 2.603(16) . . ?
H14 H19 2.61(3) . '4 756' ?
O3 H25a 2.610(17) . '3 556' ?
C6 H11 2.621(17) . . ?
O7 H24a 2.62(2) . . ?
C7 H25a 2.635(16) . . ?
C5 C8 2.6357(19) . . ?
O6 H1 2.637(14) . '4 646' ?
C26 C8 2.646(2) . . ?
H21 H12 2.65(3) . '4 646' ?
C3 H5 2.653(14) . . ?
C22 H23a 2.66(2) . . ?
C4 H2 2.659(13) . . ?
O8 H25b 2.661(17) . . ?
H27c H3 2.66(3) . '3 456' ?
O1 H6 2.663(14) . . ?
H21 H25b 2.67(2) . '4 656' ?
O1 H 2.67(2) . . ?
C4 H6 2.674(15) . . ?
O6 C23 2.682(2) . . ?
C22 H2 2.683(14) . . ?
C25 H3 2.684(15) . . ?
O8 H25a 2.685(17) . . ?
C7 H6 2.686(14) . . ?
O7 H27c 2.70(2) . '3 556' ?
O4 H24b 2.70(2) . '1 565' ?
C2 H6 2.702(15) . . ?
C5 H 2.70(2) . . ?
C16 H1 2.705(14) . . ?
C3 H17 2.706(17) . . ?
C10 H1 2.707(13) . . ?
C6 H2 2.709(14) . . ?
C3 H25b 2.709(17) . . ?
C5 H25c 2.719(18) . . ?
O6 H11 2.720(16) . '4 646' ?
O5 H26a 2.725(18) . '3 556' ?
C8 H5 2.729(14) . . ?
O7 H25b 2.731(16) . . ?
O2 H26b 2.74(2) . . ?
C2 H17 2.737(17) . . ?
C1 H3 2.738(15) . . ?
C6 H15 2.739(16) . . ?
H3 H2 2.74(2) . . ?
O2 H26a 2.741(18) . . ?
O6 H23a 2.74(2) . . ?
O6 H2 2.744(14) . . ?
C25 H5 2.746(14) . . ?
O6 H6 2.760(15) . '4 646' ?
C18 C21 2.765(2) . . ?
C11 C14 2.766(3) . . ?
C15 C12 2.769(2) . . ?
C3 H25c 2.770(18) . . ?
C20 C17 2.770(2) . . ?
H26a H3 2.77(2) . '3 456' ?
H24a H18 2.77(3) . '4 746' ?
C1 H5 2.774(13) . . ?
H5 H6 2.77(2) . . ?
H21 H1 2.78(2) . . ?
H14 H18 2.79(3) . '4 756' ?
C5 H25a 2.788(16) . . ?
C16 C19 2.795(2) . . ?
C10 C13 2.798(2) . . ?
H23a H24c 2.80(3) . . ?
H20 H12 2.80(3) . '4 646' ?
N1 H25c 2.80(2) . '3 456' ?
N3 H15 2.805(14) . . ?
C16 H3 2.814(14) . . ?
H27c H25c 2.81(3) . '3 456' ?
C10 H5 2.817(14) . . ?
C2 O8 2.821(2) . . ?
O5 H24c 2.82(3) . '4 756' ?
H14 H20 2.83(2) . '2 664' ?
O8 O2 2.8342(18) . '3 456' ?
O4 H26b 2.837(18) . '2 665' ?
N2 H20 2.844(17) . '2 664' ?
C9 O2 2.845(2) . . ?
N2 H 2.85(2) . '3 556' ?
O8 H23b 2.857(18) . '4 656' ?
O3 C7 2.8590(19) . . ?
H24a H23b 2.86(3) . . ?
C7 H 2.87(2) . . ?
C17 H3 2.880(14) . . ?
O7 H17 2.880(17) . . ?
C6 O8 2.8832(18) . . ?
N3 H3 2.889(15) . . ?
C6 O1 2.8903(18) . . ?
C8 H26b 2.890(19) . . ?
C22 H17 2.894(17) . . ?
O3 H 2.90(2) . '3 556' ?
C5 H15 2.903(16) . . ?
C16 N3 2.9064(18) . . ?
N2 H5 2.907(13) . . ?
H13 H25c 2.91(3) . '1 565' ?
C15 H5 2.915(14) . . ?
C22 O8 2.9172(18) . . ?
N3 H5 2.921(14) . . ?
C2 O6 2.9313(17) . . ?
C26 O2 2.935(2) . . ?
C7 C25 2.937(2) . . ?
C10 C7 2.944(2) . . ?
C22 C25 2.948(2) . . ?
C8 H26a 2.949(16) . . ?
C16 C22 2.955(2) . . ?
H6 H 2.96(3) . . ?
C5 C2 2.9582(19) . . ?
C8 H25a 2.959(16) . . ?
H25b H3 2.96(2) . . ?
O3 H20 2.966(17) . '2 664' ?
C13 H19 2.967(17) . '2 664' ?
C3 C6 2.969(2) . . ?
C6 O5 2.970(2) . . ?
C14 H18 2.97(2) . '4 756' ?
H15 H20 2.97(2) . '2 664' ?
C2 O5 2.9766(19) . . ?
C14 H20 2.980(17) . '2 664' ?
O4 H18 2.98(2) . '4 756' ?
H21 H23a 2.99(3) . '4 656' ?
O1 O8 2.9902(14) . . ?
C10 N3 2.9931(19) . . ?
H23b H6 3.00(2) . '4 646' ?
C3 C17 3.004(2) . . ?
C4 C1 3.005(2) . . ?
O6 O8 3.0072(15) . . ?
C7 O8 3.0177(17) . . ?
C20 H26b 3.02(2) . '2 665' ?
C5 O5 3.0240(18) . . ?
O4 H24c 3.03(3) . '4 756' ?
C3 H 3.03(2) . . ?
C21 H1 3.028(13) . . ?
N1 H26a 3.037(16) . . ?
C3 O5 3.040(2) . . ?
O5 H1 3.040(14) . . ?
O3 H15 3.045(15) . . ?
H1 H24b 3.05(3) . '1 565' ?
C5 O3 3.0463(18) . . ?
C19 H26b 3.05(2) . '2 665' ?
C15 H20 3.050(17) . '2 664' ?
C21 H12 3.05(2) . '4 646' ?
H15 H18 3.05(3) . '4 756' ?
C14 H19 3.067(17) . '2 664' ?
O5 H17 3.074(16) . . ?
C25 H12 3.08(2) . '1 545' ?
O4 H17 3.080(17) . '4 756' ?
O8 H23a 3.08(2) . '4 656' ?
N1 H26b 3.08(2) . . ?
H23b H 3.09(3) . '4 646' ?
C12 H25b 3.087(18) . '1 565' ?
H24a H27c 3.10(3) . '3 556' ?
N3 C15 3.0962(18) . . ?
H25a H5 3.10(2) . . ?
O4 H24a 3.10(2) . '1 565' ?
C8 H20 3.112(17) . '2 664' ?
H26a H24b 3.11(3) . '2 654' ?
C5 C15 3.114(2) . . ?
C4 O1 3.1175(17) . . ?
C15 H18 3.12(2) . '4 756' ?
N1 O3 3.1200(17) . '3 456' ?
O6 H3 3.123(16) . . ?
C26 H3 3.128(17) . '3 456' ?
O8 H3 3.140(18) . . ?
C23 H2 3.141(17) . '4 646' ?
C12 H19 3.155(17) . '2 664' ?
H17 H24c 3.16(3) . '4 756' ?
C22 C17 3.157(2) . . ?
C20 H12 3.16(2) . '4 646' ?
H25a H12 3.16(3) . '1 545' ?
C7 H25c 3.164(19) . . ?
O6 H2 3.169(14) . '4 646' ?
N2 H26b 3.17(2) . . ?
H23b H2 3.17(2) . '4 646' ?
C21 H11 3.172(18) . '4 646' ?
O3 H25c 3.172(19) . . ?
C3 N3 3.172(2) . . ?
C4 O6 3.1739(17) . . ?
O6 H25b 3.174(15) . . ?
O1 H5 3.179(16) . . ?
H17 H26a 3.18(2) . '3 556' ?
C1 H21 3.180(16) . . ?
O1 H25a 3.187(16) . . ?
H14 H12 3.19(3) . '3 566' ?
C6 H3 3.193(15) . . ?
O7 H24b 3.19(2) . . ?
C5 N3 3.1963(19) . . ?
N3 H24c 3.20(3) . '4 756' ?
O7 C25 3.2058(18) . . ?
C17 H2 3.211(16) . . ?
O7 H25c 3.217(18) . . ?
C15 H6 3.221(17) . . ?
C3 H6 3.222(15) . . ?
C5 H2 3.223(13) . . ?
H21 H11 3.22(2) . '4 646' ?
C12 H14 3.22(2) . . ?
H25c H12 3.23(3) . '1 545' ?
C18 H24a 3.23(2) . '4 756' ?
O2 H24b 3.23(2) . '2 654' ?
C21 H26b 3.23(2) . '2 665' ?
N3 H2 3.231(16) . . ?
O5 C15 3.2314(18) . . ?
C15 H11 3.233(19) . . ?
H11 H1 3.23(2) . . ?
C10 H14 3.234(18) . . ?
N3 H6 3.235(18) . . ?
N2 C26 3.236(2) . . ?
O1 O3 3.2389(15) . '3 456' ?
C14 H12 3.24(2) . . ?
H2 H 3.24(3) . . ?
C2 H5 3.244(13) . . ?
C13 H11 3.245(18) . . ?
C15 H13 3.245(19) . . ?
C19 H17 3.248(16) . . ?
N3 H17 3.248(16) . . ?
O6 H21 3.248(17) . '4 646' ?
C17 H21 3.249(18) . . ?
C10 O1 3.2508(18) . . ?
C16 O6 3.2519(18) . . ?
C21 H17 3.255(17) . . ?
C1 O6 3.257(2) . '4 656' ?
C1 C21 3.2590(19) . . ?
C5 N2 3.2623(18) . . ?
O8 H5 3.263(16) . . ?
O2 H20 3.268(17) . '2 664' ?
C10 H12 3.27(2) . . ?
N3 C17 3.2699(19) . . ?
C20 H18 3.27(2) . . ?
C16 H18 3.27(2) . . ?
O8 H25c 3.28(2) . . ?
C18 H20 3.282(17) . . ?
C19 H21 3.284(18) . . ?
C11 H1 3.284(13) . . ?
H25c H 3.29(3) . . ?
C22 H25c 3.287(18) . . ?
C18 H26b 3.29(2) . '2 665' ?
C17 H19 3.290(18) . . ?
N2 H26a 3.291(17) . . ?
C11 H13 3.292(18) . . ?
H26a H24c 3.29(3) . '2 654' ?
H25b H23a 3.29(3) . . ?
C2 H23a 3.30(2) . '4 656' ?
C11 H15 3.298(16) . . ?
H13 H25b 3.30(2) . '1 565' ?
C19 H14 3.302(19) . '4 746' ?
C13 H15 3.303(16) . . ?
C16 H20 3.304(17) . . ?
O4 C24 3.306(2) . '1 565' ?
C4 O7 3.3075(17) . . ?
C1 C15 3.308(2) . . ?
C21 H19 3.309(17) . . ?
C1 H15 3.314(14) . . ?
O1 H13 3.323(18) . '3 466' ?
C9 H19 3.324(16) . '2 664' ?
H13 H19 3.33(2) . '2 664' ?
C23 O8 3.333(2) . '4 646' ?
C6 H 3.34(2) . . ?
C14 H19 3.337(17) . '4 756' ?
C16 O4 3.3446(18) . . ?
C5 H1 3.347(13) . . ?
C15 H19 3.350(18) . '2 664' ?
H27c H24c 3.35(3) . '3 456' ?
C2 O4 3.353(2) . . ?
C3 H1 3.353(14) . . ?
C7 H15 3.356(16) . . ?
C20 H14 3.357(17) . '2 665' ?
H12 H23a 3.36(3) . '1 565' ?
C18 H14 3.366(18) . '4 746' ?
N2 H25a 3.377(17) . '3 556' ?
N2 C20 3.379(2) . '2 664' ?
C5 H25b 3.379(18) . . ?
C12 H14 3.380(18) . '3 466' ?
C6 O6 3.3803(18) . '4 656' ?
H17 H24a 3.38(3) . '4 756' ?
C12 H21 3.382(17) . '4 656' ?
H11 H23a 3.39(3) . '1 565' ?
C1 O8 3.3893(19) . . ?
O4 H15 3.396(13) . . ?
N2 H25c 3.398(18) . . ?
C8 H27c 3.40(2) . . ?
C7 C15 3.400(2) . . ?
H26b H24b 3.40(3) . '2 654' ?
C3 H27c 3.41(2) . '3 556' ?
C13 H24a 3.41(2) . '1 565' ?
C3 H25a 3.414(17) . . ?
C26 H25c 3.42(2) . '3 456' ?
C13 N1 3.428(2) . '3 566' ?
C12 H23a 3.431(19) . '1 565' ?
H17 H27c 3.44(2) . '3 556' ?
O7 C17 3.4364(19) . . ?
O4 H26a 3.437(16) . '2 665' ?
C11 O6 3.441(2) . '4 656' ?
N2 H25a 3.443(17) . . ?
O5 C17 3.4434(18) . . ?
N1 H19 3.444(17) . '2 664' ?
C9 H25c 3.45(2) . '3 456' ?
C6 O4 3.446(2) . . ?
H14 H19 3.45(3) . '2 664' ?
C17 H24c 3.45(3) . '4 756' ?
C11 H19 3.448(18) . '2 664' ?
C1 C11 3.451(2) . . ?
C11 H23a 3.45(2) . '1 565' ?
H26b H20 3.46(3) . '2 664' ?
C16 O5 3.4566(17) . . ?
C12 H24a 3.46(2) . '1 565' ?
C8 H25c 3.460(18) . . ?
C1 C17 3.460(2) . . ?
C10 O5 3.4613(18) . . ?
O3 C9 3.4640(19) . '3 556' ?
C24 H27c 3.46(2) . '3 556' ?
H26b H19 3.47(3) . '2 664' ?
O4 C26 3.468(2) . '2 665' ?
C22 H 3.47(2) . . ?
C25 H13 3.474(18) . '1 545' ?
O8 H24b 3.48(2) . '4 656' ?
C14 H24a 3.48(2) . '1 565' ?
C25 C8 3.482(2) . . ?
O2 H25a 3.484(17) . '3 556' ?
C19 C9 3.484(2) . '2 665' ?
C16 H26b 3.49(2) . '2 665' ?
C20 C14 3.493(2) . '2 665' ?
C24 H18 3.50(2) . '4 746' ?
C17 H26b 3.50(2) . '2 665' ?
H13 H27c 3.50(3) . '3 566' ?
C20 C8 3.501(2) . '2 665' ?
O3 C25 3.501(2) . '3 556' ?
C1 H11 3.503(17) . . ?
H17 H2 3.50(2) . . ?
C19 C14 3.514(2) . '2 665' ?
C20 H11 3.515(18) . '4 646' ?
C25 H21 3.515(18) . '4 646' ?
C13 H25b 3.516(17) . '1 565' ?
C21 H25b 3.516(17) . '4 656' ?
C13 H25c 3.517(18) . '1 565' ?
C24 H17 3.522(17) . '4 746' ?
H24b H 3.53(3) . '4 646' ?
C8 H19 3.534(16) . '2 664' ?
C17 H24a 3.53(2) . '4 756' ?
O6 H 3.53(2) . . ?
N3 H18 3.54(2) . '4 756' ?
H5 H 3.54(3) . . ?
C2 O7 3.5377(17) . . ?
O4 C15 3.5410(18) . . ?
H23a H6 3.54(2) . '4 646' ?
C16 H11 3.543(18) . '4 646' ?
O1 H11 3.545(16) . . ?
C7 O2 3.5459(18) . . ?
C20 O2 3.547(2) . '2 665' ?
H15 H6 3.55(2) . . ?
H25b H20 3.55(2) . '4 646' ?
C25 H27c 3.55(2) . '3 556' ?
H17 H24b 3.55(3) . '4 756' ?
C10 H19 3.556(18) . '2 664' ?
C10 O4 3.5572(18) . . ?
H26a H5 3.56(2) . '3 456' ?
N2 O1 3.5658(17) . . ?
H21 H 3.57(3) . '4 656' ?
C11 H24a 3.57(2) . '1 565' ?
C13 C19 3.575(2) . '2 664' ?
C4 C8 3.5772(19) . . ?
C15 H1 3.578(13) . . ?
O6 H23a 3.58(2) . '4 656' ?
O7 C26 3.587(2) . '3 556' ?
C22 H27c 3.59(2) . '3 556' ?
H11 H2 3.59(2) . '4 656' ?
C22 H21 3.591(18) . '4 646' ?
O4 H27c 3.59(2) . '2 665' ?
H23a H 3.59(3) . '4 646' ?
N3 H24b 3.59(2) . '1 565' ?
C11 O1 3.5964(18) . . ?
C23 H25b 3.597(16) . . ?
C1 H17 3.600(16) . . ?
H1 H3 3.60(2) . . ?
N1 N2 3.603(2) . . ?
H25a H3 3.60(2) . . ?
C12 H20 3.603(17) . '4 656' ?
H25b H5 3.60(2) . . ?
C2 H 3.61(2) . . ?
O1 O2 3.6092(17) . '3 456' ?
H19 H12 3.61(3) . '2 665' ?
C15 H24a 3.61(2) . '1 565' ?
O3 C9 3.617(2) . . ?
C19 C26 3.617(2) . '2 665' ?
H27c H25b 3.62(3) . '3 456' ?
O2 H21 3.620(17) . '2 664' ?
C22 C24 3.623(2) . . ?
H13 H25a 3.62(2) . '1 565' ?
O1 C26 3.6243(18) . . ?
O5 C26 3.625(2) . '3 556' ?
H1 H5 3.630(19) . . ?
H26a H25c 3.63(3) . '3 456' ?
C9 H20 3.633(17) . '2 664' ?
O2 H23b 3.634(17) . '2 654' ?
C9 H13 3.634(18) . '3 466' ?
O4 C17 3.635(2) . . ?
N2 O8 3.6402(17) . '3 556' ?
C20 C9 3.644(2) . '2 665' ?
C10 H24a 3.65(2) . '1 565' ?
C19 H14 3.653(18) . '2 665' ?
O1 C25 3.6553(18) . . ?
C11 H21 3.656(18) . '4 656' ?
C23 H6 3.658(16) . '4 646' ?
C22 H11 3.663(17) . '4 646' ?
C5 N1 3.665(2) . . ?
C9 H25a 3.665(16) . . ?
C4 O5 3.6699(19) . . ?
C26 H17 3.670(16) . '3 456' ?
C24 H26a 3.671(17) . '2 655' ?
C23 H 3.67(2) . '4 646' ?
O6 C25 3.6719(19) . . ?
O3 C7 3.6740(18) . '3 556' ?
C11 H14 3.676(17) . '3 466' ?
C3 H26a 3.682(18) . '3 556' ?
C11 H14 3.683(19) . . ?
C18 O4 3.684(2) . '4 746' ?
C23 H27c 3.69(2) . '3 556' ?
N3 H26b 3.687(19) . '2 665' ?
O3 O8 3.6880(16) . '3 556' ?
C21 H23a 3.69(2) . '4 656' ?
N1 H14 3.693(17) . '3 466' ?
C12 H25c 3.696(18) . '1 565' ?
C18 C14 3.696(3) . '4 746' ?
C14 H11 3.697(19) . . ?
C5 C11 3.699(2) . . ?
O6 H17 3.699(17) . . ?
O6 C17 3.701(2) . . ?
N2 O1 3.7084(17) . '3 556' ?
C7 C26 3.711(2) . . ?
O3 H25b 3.714(17) . '3 556' ?
C20 H17 3.716(16) . . ?
N2 H15 3.716(15) . . ?
C15 H12 3.72(2) . . ?
C3 C23 3.721(2) . . ?
O1 H19 3.721(17) . '2 664' ?
O4 H24c 3.72(3) . '1 565' ?
C5 C9 3.724(2) . . ?
C18 H21 3.726(18) . . ?
O4 C17 3.728(2) . '4 756' ?
C21 H18 3.73(2) . . ?
C21 C12 3.733(2) . '4 646' ?
C6 C8 3.7338(19) . . ?
C19 C8 3.736(2) . '2 665' ?
C2 O6 3.7365(18) . '4 656' ?
C8 H15 3.739(16) . . ?
O3 H25a 3.741(17) . . ?
O5 H18 3.74(2) . '4 756' ?
C26 H24b 3.74(2) . '2 654' ?
C22 H1 3.742(14) . '4 646' ?
O5 C24 3.742(2) . '4 756' ?
C16 O7 3.7455(17) . . ?
O3 C15 3.7459(19) . . ?
C20 C26 3.748(3) . '2 665' ?
C17 H20 3.752(17) . . ?
N1 H 3.75(2) . . ?
C10 H13 3.753(18) . . ?
C25 C12 3.753(2) . '1 545' ?
C18 H24c 3.75(3) . '4 756' ?
N1 N2 3.7546(18) . '3 456' ?
O3 C20 3.756(2) . '2 664' ?
C21 O2 3.759(2) . '2 665' ?
C12 H15 3.761(16) . . ?
O8 H21 3.765(18) . '4 646' ?
C19 H13 3.765(18) . '2 665' ?
C7 H20 3.766(17) . '2 664' ?
C24 H1 3.768(14) . '1 545' ?
C11 C7 3.770(2) . . ?
N1 C25 3.775(2) . '3 456' ?
C7 H19 3.775(17) . '2 664' ?
O3 C25 3.776(2) . . ?
C17 H1 3.777(14) . . ?
C11 C21 3.779(2) . '4 656' ?
C20 C15 3.782(2) . '2 665' ?
C1 H24b 3.78(2) . '1 565' ?
C22 H24c 3.78(3) . . ?
C16 H19 3.785(18) . . ?
O5 H6 3.786(18) . . ?
C3 C21 3.7869(19) . . ?
O7 H26a 3.789(18) . '3 556' ?
C2 C20 3.792(2) . . ?
C21 N3 3.7958(18) . . ?
C6 C12 3.798(2) . . ?
C23 H3 3.800(15) . . ?
C23 H21 3.801(18) . '4 646' ?
N2 C25 3.802(2) . . ?
N1 H25a 3.805(16) . . ?
O4 H17 3.805(16) . . ?
C26 H19 3.805(17) . '2 664' ?
C22 H6 3.806(15) . '4 646' ?
C4 H1 3.806(14) . . ?
O3 C8 3.8059(19) . '3 556' ?
C13 H20 3.813(17) . '2 664' ?
O5 H2 3.817(16) . . ?
C19 H27c 3.82(2) . '2 665' ?
C18 C2 3.826(2) . . ?
C17 C24 3.829(3) . '4 756' ?
C6 C14 3.830(2) . . ?
C10 O6 3.8308(18) . '4 656' ?
C3 C7 3.838(2) . . ?
C7 H25b 3.838(17) . . ?
O5 H27c 3.84(2) . '3 556' ?
C13 H18 3.84(2) . '4 756' ?
C18 C24 3.843(3) . '4 756' ?
N3 H24a 3.85(2) . '1 565' ?
C6 H23b 3.846(18) . '4 656' ?
C12 H6 3.847(15) . . ?
C4 N3 3.850(2) . . ?
C23 H17 3.853(16) . . ?
C18 H27c 3.85(2) . '2 665' ?
C10 C8 3.858(2) . . ?
C20 H15 3.864(14) . '2 665' ?
N3 H26a 3.864(18) . '3 556' ?
C22 H25a 3.865(17) . . ?
O7 H21 3.867(18) . '4 646' ?
C1 C7 3.8683(19) . . ?
C5 C22 3.870(2) . . ?
O1 H27c 3.873(18) . . ?
C22 H2 3.873(15) . '4 646' ?
C20 H2 3.879(14) . . ?
C5 H11 3.881(17) . . ?
C26 H24a 3.88(2) . '3 456' ?
C20 C12 3.884(3) . '4 646' ?
O5 H24b 3.89(2) . '4 756' ?
C4 O2 3.889(2) . '3 456' ?
C1 C22 3.891(2) . . ?
C2 C25 3.895(2) . . ?
C19 C14 3.897(3) . '4 746' ?
C13 H27c 3.90(2) . '3 566' ?
C21 O4 3.8981(19) . . ?
C19 N1 3.900(2) . '2 665' ?
C8 C15 3.905(2) . . ?
C6 C16 3.908(2) . . ?
C19 C15 3.912(2) . '2 665' ?
O7 H2 3.913(14) . . ?
C6 C25 3.914(2) . . ?
O1 H25c 3.92(2) . '3 456' ?
O2 H25b 3.917(17) . '3 556' ?
C10 C2 3.9186(19) . . ?
C18 C26 3.919(3) . '2 665' ?
O2 H27c 3.92(2) . . ?
C13 C25 3.920(2) . '1 565' ?
C21 O6 3.9214(18) . . ?
C12 H25a 3.923(16) . '1 565' ?
C22 H24a 3.92(2) . . ?
C4 C16 3.924(2) . . ?
C8 H 3.93(2) . . ?
O5 O3 3.9352(14) . . ?
C16 H23a 3.94(2) . '4 656' ?
C4 C10 3.938(2) . . ?
C25 O2 3.942(2) . '3 456' ?
O7 H12 3.942(19) . '1 545' ?
O4 C24 3.942(2) . '4 756' ?
O8 H1 3.946(14) . . ?
N1 C14 3.949(2) . '3 466' ?
O7 H26b 3.95(2) . '3 556' ?
O7 H2 3.952(16) . '4 646' ?
C10 H20 3.953(17) . '2 664' ?
C7 H3 3.954(15) . . ?
C18 H15 3.955(16) . '4 746' ?
C1 H23a 3.96(2) . '4 656' ?
C20 H25b 3.960(17) . '4 656' ?
C3 H23b 3.965(17) . . ?
C7 H11 3.971(16) . . ?
C24 O2 3.972(2) . '2 655' ?
O2 H24c 3.97(3) . '2 654' ?
C14 H12 3.978(19) . '3 566' ?
C17 H23b 3.978(17) . . ?
C26 H24c 3.98(3) . '3 456' ?
N2 H21 3.982(17) . '2 664' ?
C3 C26 3.983(2) . '3 556' ?
C24 O8 3.994(2) . '4 646' ?
C21 C22 3.997(2) . . ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1072

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              26
_reflns_number_observed          ?
_reflns_d_resolution_high        .835
_reflns_d_resolution_low         9.864

_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      100
_diffrn_radiation_source         'micro source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX II CCD'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .028
_refine_ls_wR_factor_all         .03
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_shift/su_mean         .


#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylacetate:hexane, 3:1'
