# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global


data_mc-1762b
#TrackingRef 'MC1762B_F.cif'


_audit_creation_date             2013-01-08T15:48:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C23 H27 N O7'
_chemical_formula_sum            'C23 H27 N O7'
_chemical_formula_weight         429.46

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   10.5092(14)
_cell_length_b                   11.2202(16)
_cell_length_c                   11.4916(16)
_cell_angle_alpha                115.706(14)
_cell_angle_beta                 94.335(11)
_cell_angle_gamma                113.346(13)
_cell_volume                     1069.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11520
_cell_measurement_theta_min      4.4769
_cell_measurement_theta_max      76.9892

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91905
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.3953
_diffrn_orient_matrix_ub_11      0.0138423
_diffrn_orient_matrix_ub_12      -0.144726
_diffrn_orient_matrix_ub_13      -0.051554
_diffrn_orient_matrix_ub_21      -0.1438259
_diffrn_orient_matrix_ub_22      -0.0766611
_diffrn_orient_matrix_ub_23      0.0259228
_diffrn_orient_matrix_ub_31      -0.0844367
_diffrn_orient_matrix_ub_32      -0.056711
_diffrn_orient_matrix_ub_33      -0.1450592
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_number            18491
_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       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_full        69.96
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             4065
_reflns_number_gt                3684
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4065
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.03124(11) 0.83453(10) 0.49332(9) 0.0358(2) Uani 1 1 d . . .
O2 O 0.45312(9) -0.05483(9) 0.25441(9) 0.0283(2) Uani 1 1 d . . .
O3 O 0.79867(10) -0.19748(10) -0.11070(11) 0.0389(2) Uani 1 1 d . . .
O4 O 0.63711(9) 0.20701(10) 0.04900(9) 0.0274(2) Uani 1 1 d . . .
O9 O 1.10444(10) 0.81525(9) 0.31017(9) 0.0305(2) Uani 1 1 d . . .
O14 O 0.54342(9) -0.16071(10) 0.33967(10) 0.0313(2) Uani 1 1 d . . .
O26 O 0.76870(9) 0.38435(9) 0.00086(9) 0.02610(19) Uani 1 1 d . . .
N16 N 0.71246(11) -0.03827(11) -0.09450(10) 0.0234(2) Uani 1 1 d . . .
H16 H 0.6397(17) -0.0260(16) -0.1151(15) 0.028 Uiso 1 1 d . . .
C1 C 0.99059(12) 0.35441(13) 0.16477(12) 0.0232(2) Uani 1 1 d . . .
H1 H 1.0815 0.3473 0.1553 0.028 Uiso 1 1 calc R . .
C2 C 0.93071(13) 0.28609(13) 0.25145(12) 0.0254(3) Uani 1 1 d . . .
H2A H 0.86 0.3178 0.2877 0.03 Uiso 1 1 calc R . .
H2B H 1.0104 0.3186 0.3283 0.03 Uiso 1 1 calc R . .
C3 C 0.85573(12) 0.11307(13) 0.15618(12) 0.0243(2) Uani 1 1 d . . .
H3 H 0.9194 0.0733 0.1759 0.029 Uiso 1 1 calc R . .
C4 C 0.84386(12) 0.09084(12) 0.01053(12) 0.0229(2) Uani 1 1 d . . .
H4 H 0.9265 0.0736 -0.015 0.027 Uiso 1 1 calc R . .
C5 C 0.87390(12) 0.24251(12) 0.02320(12) 0.0221(2) Uani 1 1 d . . .
H5 H 0.9158 0.2537 -0.049 0.027 Uiso 1 1 calc R . .
C6 C 1.02776(12) 0.51585(13) 0.21917(12) 0.0239(2) Uani 1 1 d . . .
H6 H 1.0609 0.5589 0.165 0.029 Uiso 1 1 calc R . .
C7 C 1.01791(12) 0.60358(13) 0.33755(13) 0.0259(3) Uani 1 1 d . . .
H7 H 0.9872 0.5613 0.3928 0.031 Uiso 1 1 calc R . .
C8 C 1.05098(12) 0.76160(13) 0.38971(12) 0.0259(3) Uani 1 1 d . . .
C10 C 1.14086(16) 0.97063(14) 0.35797(15) 0.0372(3) Uani 1 1 d . . .
H10A H 1.2133 1.0353 0.4475 0.056 Uiso 1 1 calc R . .
H10B H 1.0533 0.9817 0.3642 0.056 Uiso 1 1 calc R . .
H10C H 1.1806 1.0001 0.2945 0.056 Uiso 1 1 calc R . .
C11 C 0.71368(13) 0.04252(13) 0.17973(12) 0.0251(3) Uani 1 1 d . . .
H11 H 0.6356 0.0519 0.1446 0.03 Uiso 1 1 calc R . .
C12 C 0.68862(13) -0.03197(13) 0.24588(12) 0.0259(3) Uani 1 1 d . . .
H12 H 0.7603 -0.0537 0.2732 0.031 Uiso 1 1 calc R . .
C13 C 0.55036(13) -0.08123(12) 0.27736(12) 0.0242(2) Uani 1 1 d . . .
C15 C 0.40958(15) -0.21571(16) 0.37228(16) 0.0360(3) Uani 1 1 d . . .
H15A H 0.3278 -0.2827 0.2889 0.054 Uiso 1 1 calc R . .
H15B H 0.3962 -0.1304 0.4325 0.054 Uiso 1 1 calc R . .
H15C H 0.414 -0.2712 0.4175 0.054 Uiso 1 1 calc R . .
C17 C 0.69981(13) -0.17737(13) -0.14759(12) 0.0246(2) Uani 1 1 d . . .
C18 C 0.56012(12) -0.30713(13) -0.25289(12) 0.0236(2) Uani 1 1 d . . .
C19 C 0.46510(13) -0.29139(13) -0.32920(12) 0.0262(3) Uani 1 1 d . . .
H19 H 0.4871 -0.1945 -0.3149 0.031 Uiso 1 1 calc R . .
C20 C 0.33822(14) -0.41703(14) -0.42623(13) 0.0296(3) Uani 1 1 d . . .
H20 H 0.2742 -0.4057 -0.4785 0.035 Uiso 1 1 calc R . .
C21 C 0.30443(13) -0.55873(14) -0.44718(13) 0.0300(3) Uani 1 1 d . . .
H21 H 0.2174 -0.6444 -0.5133 0.036 Uiso 1 1 calc R . .
C22 C 0.39832(15) -0.57468(14) -0.37105(14) 0.0334(3) Uani 1 1 d . . .
H22 H 0.375 -0.6715 -0.3843 0.04 Uiso 1 1 calc R . .
C23 C 0.52614(14) -0.45006(14) -0.27558(14) 0.0304(3) Uani 1 1 d . . .
H23 H 0.5911 -0.4623 -0.2252 0.036 Uiso 1 1 calc R . .
C25 C 0.74450(12) 0.27118(12) 0.02471(11) 0.0221(2) Uani 1 1 d . . .
C27 C 0.66179(14) 0.43789(15) 0.01654(16) 0.0348(3) Uani 1 1 d . . .
H27A H 0.6107 0.4149 0.0791 0.042 Uiso 1 1 calc R . .
H27B H 0.5889 0.3865 -0.0722 0.042 Uiso 1 1 calc R . .
C28 C 0.73717(16) 0.60296(15) 0.07139(17) 0.0413(3) Uani 1 1 d . . .
H28A H 0.7885 0.6251 0.0097 0.062 Uiso 1 1 calc R . .
H28B H 0.8071 0.6534 0.1604 0.062 Uiso 1 1 calc R . .
H28C H 0.6657 0.6394 0.0803 0.062 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0438(5) 0.0275(5) 0.0289(5) 0.0087(4) 0.0142(4) 0.0163(4)
O2 0.0288(4) 0.0277(4) 0.0332(5) 0.0178(4) 0.0100(4) 0.0148(4)
O3 0.0293(5) 0.0263(5) 0.0533(6) 0.0147(4) -0.0008(4) 0.0148(4)
O4 0.0251(4) 0.0314(4) 0.0318(5) 0.0189(4) 0.0116(4) 0.0149(4)
O9 0.0367(5) 0.0222(4) 0.0316(5) 0.0122(4) 0.0139(4) 0.0142(4)
O14 0.0278(4) 0.0358(5) 0.0415(5) 0.0284(4) 0.0126(4) 0.0146(4)
O26 0.0258(4) 0.0237(4) 0.0331(5) 0.0152(4) 0.0106(4) 0.0144(3)
N16 0.0209(5) 0.0208(5) 0.0270(5) 0.0103(4) 0.0056(4) 0.0110(4)
C1 0.0201(5) 0.0222(6) 0.0250(6) 0.0107(5) 0.0063(5) 0.0095(5)
C2 0.0250(6) 0.0231(6) 0.0245(6) 0.0118(5) 0.0048(5) 0.0091(5)
C3 0.0226(5) 0.0232(6) 0.0279(6) 0.0139(5) 0.0063(5) 0.0108(5)
C4 0.0206(5) 0.0210(5) 0.0266(6) 0.0112(5) 0.0074(5) 0.0103(4)
C5 0.0216(5) 0.0210(5) 0.0236(6) 0.0107(5) 0.0079(5) 0.0106(4)
C6 0.0189(5) 0.0226(6) 0.0275(6) 0.0123(5) 0.0060(5) 0.0081(4)
C7 0.0239(6) 0.0230(6) 0.0271(6) 0.0117(5) 0.0068(5) 0.0092(5)
C8 0.0218(5) 0.0237(6) 0.0254(6) 0.0091(5) 0.0043(5) 0.0090(5)
C10 0.0481(8) 0.0225(6) 0.0392(8) 0.0141(6) 0.0157(6) 0.0165(6)
C11 0.0235(6) 0.0230(6) 0.0263(6) 0.0115(5) 0.0056(5) 0.0104(5)
C12 0.0245(6) 0.0229(6) 0.0280(6) 0.0126(5) 0.0047(5) 0.0101(5)
C13 0.0270(6) 0.0180(5) 0.0223(6) 0.0090(5) 0.0034(5) 0.0080(5)
C15 0.0335(7) 0.0406(7) 0.0470(8) 0.0317(7) 0.0188(6) 0.0173(6)
C17 0.0245(6) 0.0234(6) 0.0281(6) 0.0133(5) 0.0093(5) 0.0127(5)
C18 0.0250(6) 0.0219(6) 0.0245(6) 0.0107(5) 0.0110(5) 0.0123(5)
C19 0.0276(6) 0.0237(6) 0.0282(6) 0.0139(5) 0.0095(5) 0.0118(5)
C20 0.0273(6) 0.0316(6) 0.0285(6) 0.0156(5) 0.0069(5) 0.0127(5)
C21 0.0257(6) 0.0250(6) 0.0285(6) 0.0085(5) 0.0076(5) 0.0084(5)
C22 0.0351(7) 0.0213(6) 0.0387(7) 0.0121(5) 0.0099(6) 0.0127(5)
C23 0.0319(6) 0.0244(6) 0.0340(7) 0.0135(5) 0.0067(5) 0.0148(5)
C25 0.0241(6) 0.0212(5) 0.0188(5) 0.0084(4) 0.0055(4) 0.0111(5)
C27 0.0292(6) 0.0305(7) 0.0495(8) 0.0190(6) 0.0135(6) 0.0196(6)
C28 0.0353(7) 0.0298(7) 0.0574(9) 0.0186(7) 0.0078(7) 0.0194(6)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2071(15) . ?
O2 C13 1.2118(15) . ?
O3 C17 1.2297(15) . ?
O4 C25 1.2033(14) . ?
O9 C8 1.3418(15) . ?
O9 C10 1.4479(15) . ?
O14 C13 1.3505(14) . ?
O14 C15 1.4464(15) . ?
O26 C25 1.3449(14) . ?
O26 C27 1.4585(14) . ?
N16 C17 1.3502(15) . ?
N16 C4 1.4519(16) . ?
N16 H16 0.863(16) . ?
C1 C6 1.4982(16) . ?
C1 C2 1.5332(16) . ?
C1 C5 1.5598(17) . ?
C1 H1 1 . ?
C2 C3 1.5497(16) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C11 1.4962(16) . ?
C3 C4 1.5687(17) . ?
C3 H3 1 . ?
C4 C5 1.5392(15) . ?
C4 H4 1 . ?
C5 C25 1.5161(15) . ?
C5 H5 1 . ?
C6 C7 1.3307(18) . ?
C6 H6 0.95 . ?
C7 C8 1.4771(17) . ?
C7 H7 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.3240(17) . ?
C11 H11 0.95 . ?
C12 C13 1.4710(17) . ?
C12 H12 0.95 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C17 C18 1.4994(17) . ?
C18 C23 1.3915(17) . ?
C18 C19 1.3926(17) . ?
C19 C20 1.3894(18) . ?
C19 H19 0.95 . ?
C20 C21 1.3854(18) . ?
C20 H20 0.95 . ?
C21 C22 1.3843(19) . ?
C21 H21 0.95 . ?
C22 C23 1.3860(19) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C27 C28 1.4846(18) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O9 C10 115.42(10) . . ?
C13 O14 C15 114.86(10) . . ?
C25 O26 C27 116.59(9) . . ?
C17 N16 C4 119.80(10) . . ?
C17 N16 H16 120.8(10) . . ?
C4 N16 H16 119.0(10) . . ?
C6 C1 C2 116.24(10) . . ?
C6 C1 C5 114.55(10) . . ?
C2 C1 C5 103.43(9) . . ?
C6 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
C5 C1 H1 107.4 . . ?
C1 C2 C3 105.93(9) . . ?
C1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C11 C3 C2 109.28(10) . . ?
C11 C3 C4 114.89(10) . . ?
C2 C3 C4 104.37(9) . . ?
C11 C3 H3 109.4 . . ?
C2 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
N16 C4 C5 114.82(10) . . ?
N16 C4 C3 115.41(9) . . ?
C5 C4 C3 106.86(9) . . ?
N16 C4 H4 106.4 . . ?
C5 C4 H4 106.4 . . ?
C3 C4 H4 106.4 . . ?
C25 C5 C4 114.80(9) . . ?
C25 C5 C1 109.41(9) . . ?
C4 C5 C1 100.66(9) . . ?
C25 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
C1 C5 H5 110.5 . . ?
C7 C6 C1 125.01(11) . . ?
C7 C6 H6 117.5 . . ?
C1 C6 H6 117.5 . . ?
C6 C7 C8 125.04(12) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 H7 117.5 . . ?
O1 C8 O9 123.60(11) . . ?
O1 C8 C7 123.16(12) . . ?
O9 C8 C7 113.24(10) . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C3 124.91(11) . . ?
C12 C11 H11 117.5 . . ?
C3 C11 H11 117.5 . . ?
C11 C12 C13 120.37(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O2 C13 O14 122.16(11) . . ?
O2 C13 C12 126.56(11) . . ?
O14 C13 C12 111.27(10) . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C17 N16 121.42(11) . . ?
O3 C17 C18 121.02(10) . . ?
N16 C17 C18 117.56(10) . . ?
C23 C18 C19 119.05(11) . . ?
C23 C18 C17 117.63(11) . . ?
C19 C18 C17 123.31(10) . . ?
C20 C19 C18 120.17(11) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.41(12) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.56(12) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.28(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.51(12) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O4 C25 O26 124.02(10) . . ?
O4 C25 C5 125.55(10) . . ?
O26 C25 C5 110.38(9) . . ?
O26 C27 C28 109.03(10) . . ?
O26 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
O26 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N16 H16 O2 0.863(16) 2.462(15) 3.1810(14) 141.3(13) 2_655
N16 H16 O4 0.863(16) 2.486(15) 2.9847(14) 117.6(12) .

# END of CIF


_database_code_depnum_ccdc_archive 'CCDC 919638'