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

#######################################################################
#
#                 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_SX126a

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H15 N O8'
_chemical_formula_moiety         'C15 H15 N O8'
_chemical_formula_weight         337.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.86237(14)
_cell_length_b                   8.12348(15)
_cell_length_c                   13.2849(2)
_cell_angle_alpha                75.630(5)
_cell_angle_beta                 74.174(5)
_cell_angle_gamma                70.759(5)
_cell_volume                     758.95(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7996
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352.00
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10791
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_full        68.05
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2718
_reflns_number_gt                2390
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1275
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2718
_refine_ls_number_parameters     220
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0571P)²+0.3929P] 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          0.000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.56225(17) 0.11598(18) 0.10354(11) 0.0337(3) Uani 1 2 d . . .
O2 O 0.21467(18) 0.48488(18) 0.01640(11) 0.0354(3) Uani 1 2 d . . .
O3 O 0.48211(18) -0.12530(18) 0.21983(11) 0.0355(3) Uani 1 2 d . . .
O4 O 0.48357(18) 0.33376(19) -0.07362(11) 0.0367(3) Uani 1 2 d . . .
O5 O 0.90271(19) -0.0372(2) 0.18897(14) 0.0485(4) Uani 1 2 d . . .
O6 O 0.1398(2) 0.6541(2) 0.67684(12) 0.0516(4) Uani 1 2 d . . .
O7 O 0.2435(3) 0.8290(2) 0.54083(13) 0.0577(5) Uani 1 2 d . . .
O19 O 0.8449(2) -0.2329(3) 0.12316(19) 0.0759(7) Uani 1 2 d . . .
N17 N 0.2058(2) 0.6894(3) 0.58241(14) 0.0396(4) Uani 1 2 d . . .
C2 C 0.2424(3) 0.5576(3) 0.51535(16) 0.0335(4) Uani 1 2 d . . .
C3 C 0.3356(3) 0.1894(3) 0.31159(15) 0.0326(4) Uani 1 2 d . . .
C4 C 0.5891(3) -0.0108(3) 0.19937(16) 0.0325(4) Uani 1 2 d . . .
C5 C 0.3521(3) 0.4752(3) 0.34468(16) 0.0358(5) Uani 1 2 d . . .
C6 C 0.3016(3) 0.3185(3) 0.38506(15) 0.0317(4) Uani 1 2 d . . .
C7 C 0.1938(3) 0.4027(3) 0.55877(16) 0.0346(4) Uani 1 2 d . . .
C9 C 0.4006(3) 0.2500(3) 0.11405(16) 0.0326(4) Uani 1 2 d . . .
C10 C 0.2230(3) 0.2833(3) 0.49280(16) 0.0341(4) Uani 1 2 d . . .
C11 C 0.2902(3) 0.2866(3) 0.20589(15) 0.0329(4) Uani 1 2 d . . .
C12 C 0.3230(3) 0.5965(3) 0.40897(16) 0.0360(5) Uani 1 2 d . . .
C13 C 0.5393(3) 0.0805(3) 0.29426(16) 0.0334(4) Uani 1 2 d . . .
C14 C 0.1769(3) 0.6015(3) -0.08195(17) 0.0377(5) Uani 1 2 d . . .
C15 C 0.7947(3) -0.1093(3) 0.16731(17) 0.0362(5) Uani 1 2 d . . .
C16 C 1.0996(3) -0.1142(4) 0.1535(2) 0.0549(6) Uani 1 2 d . . .
C18 C 0.3718(3) 0.3578(3) 0.00862(16) 0.0317(4) Uani 1 2 d . . .
H3 H 0.51518 -0.1839 0.17041 0.0426 Uiso 1 2 calc R . .
H3A H 0.25657 0.10757 0.34488 0.0392 Uiso 1 2 calc R . .
H5 H 0.40758 0.49925 0.27158 0.0429 Uiso 1 2 calc R . .
H7 H 0.14145 0.37809 0.63234 0.0415 Uiso 1 2 calc R . .
H10 H 0.18899 0.17649 0.52139 0.0409 Uiso 1 2 calc R . .
H11 H 0.17775 0.37809 0.20477 0.0395 Uiso 1 2 calc R . .
H12 H 0.35726 0.70332 0.381 0.0432 Uiso 1 2 calc R . .
H13A H 0.61826 0.15948 0.28225 0.0400 Uiso 1 2 calc R . .
H13B H 0.56174 -0.00925 0.35854 0.0400 Uiso 1 2 calc R . .
H14A H 0.17258 0.53218 -0.13148 0.0452 Uiso 1 2 calc R . .
H14B H 0.27454 0.66038 -0.11357 0.0452 Uiso 1 2 calc R . .
H14C H 0.05818 0.69079 -0.06723 0.0452 Uiso 1 2 calc R . .
H16A H 1.1331 -0.24059 0.1839 0.0659 Uiso 1 2 calc R . .
H16B H 1.16798 -0.05443 0.17696 0.0659 Uiso 1 2 calc R . .
H16C H 1.13029 -0.09947 0.07579 0.0659 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C4 1.442(2) yes . .
O1 C9 1.374(2) yes . .
O2 C14 1.451(2) yes . .
O2 C18 1.322(2) yes . .
O3 C4 1.383(3) yes . .
O4 C18 1.214(2) yes . .
O5 C15 1.301(3) yes . .
O5 C16 1.456(2) yes . .
O6 N17 1.221(2) yes . .
O7 N17 1.225(3) yes . .
O19 C15 1.189(3) yes . .
N17 C2 1.467(3) yes . .
C2 C7 1.378(3) yes . .
C2 C12 1.386(3) yes . .
C3 C6 1.518(3) yes . .
C3 C11 1.503(3) yes . .
C3 C13 1.539(2) yes . .
C4 C13 1.515(3) yes . .
C4 C15 1.542(3) yes . .
C5 C6 1.395(3) yes . .
C5 C12 1.384(3) yes . .
C6 C10 1.394(3) yes . .
C7 C10 1.388(3) yes . .
C9 C11 1.328(3) yes . .
C9 C18 1.487(3) yes . .
O3 H3 0.840 no . .
C3 H3A 1.000 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 O1 C9 114.77(13) yes . . .
C14 O2 C18 116.14(14) yes . . .
C15 O5 C16 116.2(2) yes . . .
O6 N17 O7 123.3(2) yes . . .
O6 N17 C2 118.31(19) yes . . .
O7 N17 C2 118.34(17) yes . . .
N17 C2 C7 119.71(17) yes . . .
N17 C2 C12 117.9(2) yes . . .
C7 C2 C12 122.4(2) yes . . .
C6 C3 C11 110.70(16) yes . . .
C6 C3 C13 109.51(19) yes . . .
C11 C3 C13 109.03(15) yes . . .
O1 C4 O3 110.80(19) yes . . .
O1 C4 C13 111.25(16) yes . . .
O1 C4 C15 100.67(14) yes . . .
O3 C4 C13 108.45(15) yes . . .
O3 C4 C15 110.40(17) yes . . .
C13 C4 C15 115.1(2) yes . . .
C6 C5 C12 121.33(18) yes . . .
C3 C6 C5 119.55(17) yes . . .
C3 C6 C10 121.59(19) yes . . .
C5 C6 C10 118.8(2) yes . . .
C2 C7 C10 118.64(18) yes . . .
O1 C9 C11 124.97(18) yes . . .
O1 C9 C18 110.80(15) yes . . .
C11 C9 C18 124.10(16) yes . . .
C6 C10 C7 120.7(2) yes . . .
C3 C11 C9 122.77(16) yes . . .
C2 C12 C5 118.0(2) yes . . .
C3 C13 C4 110.36(19) yes . . .
O5 C15 O19 125.07(19) yes . . .
O5 C15 C4 112.85(19) yes . . .
O19 C15 C4 122.0(2) yes . . .
O2 C18 O4 124.72(17) yes . . .
O2 C18 C9 111.92(15) yes . . .
O4 C18 C9 123.31(15) yes . . .
C4 O3 H3 109.472 no . . .
C6 C3 H3A 109.188 no . . .
C11 C3 H3A 109.197 no . . .
C13 C3 H3A 109.189 no . . .
C6 C5 H5 119.341 no . . .
C12 C5 H5 119.333 no . . .
C2 C7 H7 120.679 no . . .
C10 C7 H7 120.681 no . . .
C6 C10 H10 119.651 no . . .
C7 C10 H10 119.640 no . . .
C3 C11 H11 118.619 no . . .
C9 C11 H11 118.616 no . . .
C2 C12 H12 120.984 no . . .
C5 C12 H12 120.980 no . . .
C3 C13 H13A 109.580 no . . .
C3 C13 H13B 109.582 no . . .
C4 C13 H13A 109.585 no . . .
C4 C13 H13B 109.577 no . . .
H13A C13 H13B 108.117 no . . .
O2 C14 H14A 109.472 no . . .
O2 C14 H14B 109.465 no . . .
O2 C14 H14C 109.472 no . . .
H14A C14 H14B 109.475 no . . .
H14A C14 H14C 109.471 no . . .
H14B C14 H14C 109.473 no . . .
O5 C16 H16A 109.472 no . . .
O5 C16 H16B 109.475 no . . .
O5 C16 H16C 109.467 no . . .
H16A C16 H16B 109.477 no . . .
H16A C16 H16C 109.463 no . . .
H16B C16 H16C 109.474 no . . .

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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 O1 C9 C11 12.6(3) no . . . .
C4 O1 C9 C18 -171.44(17) no . . . .
C9 O1 C4 O3 76.4(2) no . . . .
C9 O1 C4 C13 -44.3(2) no . . . .
C9 O1 C4 C15 -166.80(17) no . . . .
C14 O2 C18 O4 0.2(3) no . . . .
C14 O2 C18 C9 177.88(18) no . . . .
C16 O5 C15 O19 1.3(3) no . . . .
C16 O5 C15 C4 -175.35(16) no . . . .
O6 N17 C2 C7 3.1(3) no . . . .
O6 N17 C2 C12 -177.90(16) no . . . .
O7 N17 C2 C7 -177.06(17) no . . . .
O7 N17 C2 C12 1.9(3) no . . . .
N17 C2 C7 C10 177.42(15) no . . . .
N17 C2 C12 C5 -177.89(15) no . . . .
C7 C2 C12 C5 1.1(3) no . . . .
C12 C2 C7 C10 -1.5(3) no . . . .
C6 C3 C11 C9 133.6(2) no . . . .
C11 C3 C6 C5 -41.0(2) no . . . .
C11 C3 C6 C10 139.85(16) no . . . .
C6 C3 C13 C4 -164.26(13) no . . . .
C13 C3 C6 C5 79.25(19) no . . . .
C13 C3 C6 C10 -99.91(19) no . . . .
C11 C3 C13 C4 -43.0(2) no . . . .
C13 C3 C11 C9 13.0(3) no . . . .
O1 C4 C13 C3 60.6(2) no . . . .
O1 C4 C15 O5 89.4(2) no . . . .
O1 C4 C15 O19 -87.4(2) no . . . .
O3 C4 C13 C3 -61.53(17) no . . . .
O3 C4 C15 O5 -153.49(16) no . . . .
O3 C4 C15 O19 29.7(3) no . . . .
C13 C4 C15 O5 -30.3(2) no . . . .
C13 C4 C15 O19 152.90(18) no . . . .
C15 C4 C13 C3 174.25(14) no . . . .
C6 C5 C12 C2 0.2(3) no . . . .
C12 C5 C6 C3 179.82(16) no . . . .
C12 C5 C6 C10 -1.0(3) no . . . .
C3 C6 C10 C7 179.70(15) no . . . .
C5 C6 C10 C7 0.5(3) no . . . .
C2 C7 C10 C6 0.7(3) no . . . .
O1 C9 C11 C3 3.5(4) no . . . .
O1 C9 C18 O2 178.36(18) no . . . .
O1 C9 C18 O4 -3.9(3) no . . . .
C11 C9 C18 O2 -5.7(3) no . . . .
C11 C9 C18 O4 172.0(2) no . . . .
C18 C9 C11 C3 -171.9(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O2 3.5207(17) no . .
O1 O4 2.6567(19) no . .
O1 O5 2.960(2) no . .
O1 O19 2.973(2) no . .
O1 C3 2.933(2) no . .
O2 C11 2.731(2) no . .
O3 O5 3.506(2) no . .
O3 O19 2.733(2) no . .
O3 C3 2.861(3) no . .
O3 C9 2.960(2) no . .
O3 C11 3.166(2) no . .
O4 C11 3.584(2) no . .
O4 C14 2.669(2) no . .
O5 C13 2.778(2) no . .
O6 C7 2.732(3) no . .
O6 C12 3.542(3) no . .
O7 C7 3.555(3) no . .
O7 C12 2.701(3) no . .
O19 C16 2.647(4) no . .
C2 C6 2.761(3) no . .
C4 C11 2.760(2) no . .
C5 C7 2.776(3) no . .
C5 C11 2.893(4) no . .
C5 C13 3.212(3) no . .
C9 C13 2.760(3) no . .
C9 C15 3.583(3) no . .
C10 C12 2.787(3) no . .
C10 C13 3.426(3) no . .
O1 C14 3.465(3) no . 2_665
O2 O2 3.442(2) no . 2_565
O2 O4 3.496(3) no . 2_665
O2 O19 3.270(2) no . 1_465
O2 O19 3.292(3) no . 2_655
O2 C14 3.223(3) no . 2_565
O3 O4 2.785(2) no . 2_655
O3 C5 3.594(3) no . 1_545
O3 C12 3.212(2) no . 1_545
O3 C16 3.325(3) no . 1_455
O4 O2 3.496(3) no . 2_665
O4 O3 2.785(2) no . 2_655
O4 O19 3.219(3) no . 2_655
O4 C16 3.200(2) no . 2_755
O4 C18 3.436(3) no . 2_665
O5 C14 3.386(3) no . 2_665
O6 C3 3.502(3) no . 2_566
O6 C11 3.243(2) no . 2_566
O6 C14 3.207(3) no . 1_556
O7 C10 3.542(3) no . 1_565
O7 C13 3.453(3) no . 2_666
O19 O2 3.270(2) no . 1_645
O19 O2 3.292(3) no . 2_655
O19 O4 3.219(3) no . 2_655
O19 C14 3.416(3) no . 1_645
O19 C14 3.240(4) no . 2_655
O19 C18 3.263(4) no . 2_655
N17 C5 3.597(3) no . 2_666
C2 C10 3.478(3) no . 2_566
C2 C12 3.561(3) no . 2_666
C3 O6 3.502(3) no . 2_566
C5 O3 3.594(3) no . 1_565
C5 N17 3.597(3) no . 2_666
C7 C7 3.524(3) no . 2_566
C7 C10 3.544(3) no . 2_566
C10 O7 3.542(3) no . 1_545
C10 C2 3.478(3) no . 2_566
C10 C7 3.544(3) no . 2_566
C11 O6 3.243(2) no . 2_566
C12 O3 3.212(2) no . 1_565
C12 C2 3.561(3) no . 2_666
C13 O7 3.453(3) no . 2_666
C14 O1 3.465(3) no . 2_665
C14 O2 3.223(3) no . 2_565
C14 O5 3.386(3) no . 2_665
C14 O6 3.207(3) no . 1_554
C14 O19 3.416(3) no . 1_465
C14 O19 3.240(4) no . 2_655
C16 O3 3.325(3) no . 1_655
C16 O4 3.200(2) no . 2_755
C18 O4 3.436(3) no . 2_665
C18 O19 3.263(4) no . 2_655
C18 C18 3.466(3) no . 2_665
O1 H3 2.4902 no . .
O1 H3A 3.4434 no . .
O1 H11 3.2315 no . .
O1 H13A 2.6542 no . .
O1 H13B 3.2857 no . .
O2 H11 2.4065 no . .
O3 H3A 2.6880 no . .
O3 H13A 3.2022 no . .
O3 H13B 2.5607 no . .
O4 H14A 2.6420 no . .
O4 H14B 2.6316 no . .
O5 H13A 2.4911 no . .
O5 H13B 2.9786 no . .
O6 H7 2.4517 no . .
O7 H12 2.4062 no . .
O19 H3 2.4147 no . .
O19 H16A 2.5821 no . .
O19 H16C 2.6644 no . .
N17 H7 2.6304 no . .
N17 H12 2.6059 no . .
C2 H5 3.2345 no . .
C2 H10 3.2380 no . .
C3 H5 2.6551 no . .
C3 H10 2.7001 no . .
C4 H3A 2.8293 no . .
C5 H3A 3.3103 no . .
C5 H10 3.2599 no . .
C5 H11 2.9644 no . .
C5 H13A 2.8667 no . .
C6 H7 3.2778 no . .
C6 H11 2.7028 no . .
C6 H12 3.2823 no . .
C6 H13A 2.5755 no . .
C6 H13B 2.8068 no . .
C7 H12 3.2777 no . .
C9 H3 3.2808 no . .
C9 H3A 3.0387 no . .
C9 H5 3.2742 no . .
C9 H13A 2.9839 no . .
C10 H3A 2.6135 no . .
C10 H5 3.2578 no . .
C10 H13B 3.3562 no . .
C11 H5 2.6144 no . .
C11 H13A 2.8109 no . .
C11 H13B 3.3179 no . .
C12 H7 3.2768 no . .
C13 H3 3.0901 no . .
C13 H5 3.1742 no . .
C13 H10 3.5382 no . .
C13 H11 3.3507 no . .
C15 H3 2.4525 no . .
C15 H13A 2.7436 no . .
C15 H13B 2.8241 no . .
C15 H16A 2.5686 no . .
C15 H16B 3.1503 no . .
C15 H16C 2.6052 no . .
C18 H11 2.6505 no . .
C18 H14A 2.5971 no . .
C18 H14B 2.5925 no . .
C18 H14C 3.1657 no . .
H3 H3A 3.4775 no . .
H3 H13B 3.3158 no . .
H3A H5 3.5781 no . .
H3A H10 2.4229 no . .
H3A H11 2.5257 no . .
H3A H13A 2.8779 no . .
H3A H13B 2.3112 no . .
H5 H11 2.7390 no . .
H5 H12 2.3384 no . .
H5 H13A 2.7024 no . .
H7 H10 2.3428 no . .
H10 H13B 3.2854 no . .
O1 H14B 2.5913 no . 2_665
O1 H16C 2.8881 no . 2_755
O2 H14A 3.0431 no . 2_565
O2 H14C 2.8007 no . 2_565
O2 H16A 3.3285 no . 1_465
O2 H16C 3.4676 no . 1_465
O3 H5 3.1679 no . 1_545
O3 H12 2.4002 no . 1_545
O3 H16A 3.3563 no . 1_455
O3 H16B 2.5344 no . 1_455
O4 H3 1.9743 no . 2_655
O4 H5 2.6936 no . 2_665
O4 H14B 3.5358 no . 2_665
O4 H16A 2.9054 no . 2_755
O4 H16B 3.1523 no . 2_755
O4 H16C 3.0019 no . 2_755
O5 H7 3.2166 no . 2_656
O5 H14B 2.9568 no . 2_665
O5 H14C 2.9442 no . 2_665
O5 H16C 3.4700 no . 2_755
O6 H3A 3.1274 no . 2_566
O6 H5 3.5594 no . 2_666
O6 H11 2.6192 no . 2_566
O6 H13A 3.0131 no . 2_666
O6 H14A 2.5435 no . 1_556
O6 H14B 3.2547 no . 1_556
O6 H14C 3.3538 no . 1_556
O7 H3A 2.9984 no . 1_565
O7 H10 2.6680 no . 1_565
O7 H13A 2.8782 no . 2_666
O7 H13B 3.3367 no . 1_565
O7 H13B 3.1371 no . 2_666
O19 H7 3.1871 no . 2_656
O19 H11 3.5220 no . 1_645
O19 H14A 2.4535 no . 2_655
O19 H14C 2.7152 no . 1_645
O19 H16C 3.2921 no . 2_755
N17 H3A 3.4342 no . 2_566
N17 H10 3.4763 no . 2_566
N17 H13A 3.1976 no . 2_666
C2 H10 3.4581 no . 2_566
C2 H12 3.5799 no . 2_666
C4 H12 3.4852 no . 1_545
C4 H14B 3.2074 no . 2_665
C4 H16B 3.5410 no . 1_455
C5 H3 3.4943 no . 1_565
C5 H16A 3.1297 no . 1_465
C6 H7 3.5724 no . 2_566
C7 H13B 3.2367 no . 2_656
C9 H14B 2.8755 no . 2_665
C9 H16B 3.3589 no . 1_455
C10 H13B 2.9798 no . 2_656
C11 H14B 3.4382 no . 2_665
C11 H16A 3.5881 no . 1_465
C11 H16B 3.3513 no . 1_455
C12 H3 3.4448 no . 1_565
C12 H16A 3.4770 no . 1_465
C13 H10 3.5065 no . 2_656
C13 H14B 3.1530 no . 2_665
C14 H5 3.5299 no . 2_665
C14 H11 3.5369 no . 2_565
C14 H13A 3.2561 no . 2_665
C14 H14A 3.5999 no . 2_565
C14 H14C 3.3974 no . 2_565
C14 H16C 3.4563 no . 1_465
C15 H7 3.0373 no . 2_656
C15 H14A 3.5007 no . 2_655
C15 H14B 3.4231 no . 2_665
C15 H16C 3.2490 no . 2_755
C16 H3 3.1881 no . 1_655
C16 H5 3.5775 no . 1_645
C16 H14C 3.2696 no . 2_665
C18 H3 2.8510 no . 2_655
C18 H14B 3.3820 no . 2_665
C18 H14C 3.3887 no . 2_565
H3 O4 1.9743 no . 2_655
H3 C5 3.4943 no . 1_545
H3 C12 3.4448 no . 1_545
H3 C16 3.1881 no . 1_455
H3 C18 2.8510 no . 2_655
H3 H5 2.8714 no . 1_545
H3 H12 2.7912 no . 1_545
H3 H14A 3.1233 no . 2_655
H3 H16A 3.1378 no . 1_455
H3 H16B 2.5670 no . 1_455
H3 H16C 3.3893 no . 1_455
H3A O6 3.1274 no . 2_566
H3A O7 2.9984 no . 1_545
H3A N17 3.4342 no . 2_566
H3A H12 3.0582 no . 1_545
H3A H16B 3.1784 no . 1_455
H5 O3 3.1679 no . 1_565
H5 O4 2.6936 no . 2_665
H5 O6 3.5594 no . 2_666
H5 C14 3.5299 no . 2_665
H5 C16 3.5775 no . 1_465
H5 H3 2.8714 no . 1_565
H5 H14A 3.2795 no . 2_665
H5 H14B 2.9475 no . 2_665
H5 H16A 2.7611 no . 1_465
H5 H16B 3.5780 no . 1_465
H7 O5 3.2166 no . 2_656
H7 O19 3.1871 no . 2_656
H7 C6 3.5724 no . 2_566
H7 C15 3.0373 no . 2_656
H7 H11 3.2853 no . 2_566
H7 H13B 3.1311 no . 2_656
H7 H16A 3.0378 no . 2_656
H10 O7 2.6680 no . 1_545
H10 N17 3.4763 no . 2_566
H10 C2 3.4581 no . 2_566
H10 C13 3.5065 no . 2_656
H10 H13A 3.5280 no . 2_656
H10 H13B 2.6657 no . 2_656
H11 O6 2.6192 no . 2_566
H11 O19 3.5220 no . 1_465
H11 C14 3.5369 no . 2_565
H11 H7 3.2853 no . 2_566
H11 H14A 2.9755 no . 2_565
H11 H14C 3.1832 no . 2_565
H11 H16A 2.9505 no . 1_465
H12 O3 2.4002 no . 1_565
H12 C2 3.5799 no . 2_666
H12 C4 3.4852 no . 1_565
H12 H3 2.7912 no . 1_565
H12 H3A 3.0582 no . 1_565
H12 H13B 3.1610 no . 1_565
H12 H16A 3.4009 no . 1_465
H12 H16B 3.3253 no . 1_465
H13A O6 3.0131 no . 2_666
H13A O7 2.8782 no . 2_666
H13A N17 3.1976 no . 2_666
H13A C14 3.2561 no . 2_665
H13A H10 3.5280 no . 2_656
H13A H14A 3.3791 no . 2_665
H13A H14B 2.4553 no . 2_665
H13A H14C 3.5301 no . 2_665
H13B O7 3.3367 no . 1_545
H13B O7 3.1371 no . 2_666
H13B C7 3.2367 no . 2_656
H13B C10 2.9798 no . 2_656
H13B H7 3.1311 no . 2_656
H13B H10 2.6657 no . 2_656
H13B H12 3.1610 no . 1_545
H14A O2 3.0431 no . 2_565
H14A O6 2.5435 no . 1_554
H14A O19 2.4535 no . 2_655
H14A C14 3.5999 no . 2_565
H14A C15 3.5007 no . 2_655
H14A H3 3.1233 no . 2_655
H14A H5 3.2795 no . 2_665
H14A H11 2.9755 no . 2_565
H14A H13A 3.3791 no . 2_665
H14A H14C 3.2744 no . 2_565
H14B O1 2.5913 no . 2_665
H14B O4 3.5358 no . 2_665
H14B O5 2.9568 no . 2_665
H14B O6 3.2547 no . 1_554
H14B C4 3.2074 no . 2_665
H14B C9 2.8755 no . 2_665
H14B C11 3.4382 no . 2_665
H14B C13 3.1530 no . 2_665
H14B C15 3.4231 no . 2_665
H14B C18 3.3820 no . 2_665
H14B H5 2.9475 no . 2_665
H14B H13A 2.4553 no . 2_665
H14B H16C 3.2927 no . 1_465
H14C O2 2.8007 no . 2_565
H14C O5 2.9442 no . 2_665
H14C O6 3.3538 no . 1_554
H14C O19 2.7152 no . 1_465
H14C C14 3.3974 no . 2_565
H14C C16 3.2696 no . 2_665
H14C C18 3.3887 no . 2_565
H14C H11 3.1832 no . 2_565
H14C H13A 3.5301 no . 2_665
H14C H14A 3.2744 no . 2_565
H14C H14C 3.4446 no . 2_565
H14C H16B 3.1349 no . 2_665
H14C H16C 3.1090 no . 1_465
H14C H16C 3.1453 no . 2_665
H16A O2 3.3285 no . 1_645
H16A O3 3.3563 no . 1_655
H16A O4 2.9054 no . 2_755
H16A C5 3.1297 no . 1_645
H16A C11 3.5881 no . 1_645
H16A C12 3.4770 no . 1_645
H16A H3 3.1378 no . 1_655
H16A H5 2.7611 no . 1_645
H16A H7 3.0378 no . 2_656
H16A H11 2.9505 no . 1_645
H16A H12 3.4009 no . 1_645
H16B O3 2.5344 no . 1_655
H16B O4 3.1523 no . 2_755
H16B C4 3.5410 no . 1_655
H16B C9 3.3589 no . 1_655
H16B C11 3.3513 no . 1_655
H16B H3 2.5670 no . 1_655
H16B H3A 3.1784 no . 1_655
H16B H5 3.5780 no . 1_645
H16B H12 3.3253 no . 1_645
H16B H14C 3.1349 no . 2_665
H16C O1 2.8881 no . 2_755
H16C O2 3.4676 no . 1_645
H16C O4 3.0019 no . 2_755
H16C O5 3.4700 no . 2_755
H16C O19 3.2921 no . 2_755
H16C C14 3.4563 no . 1_645
H16C C15 3.2490 no . 2_755
H16C H3 3.3893 no . 1_655
H16C H14B 3.2927 no . 1_645
H16C H14C 3.1090 no . 1_645
H16C H14C 3.1453 no . 2_665
H16C H16C 3.0524 no . 2_755

#==============================================================================
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O4 . . 2_655 2.785(2) 0.840 1.974 162.0 no
O3 H3 O19 . . . 2.733(2) 0.840 2.415 103.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1012430'
#######################################################################
#
#                 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_SX125a

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H22 N2 O10'
_chemical_formula_moiety         'C18 H22 N2 O10'
_chemical_formula_weight         426.38
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.36680(16)
_cell_length_b                   9.7102(3)
_cell_length_c                   19.0151(6)
_cell_angle_alpha                85.986(6)
_cell_angle_beta                 84.364(6)
_cell_angle_gamma                83.867(6)
_cell_volume                     978.72(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4299
_cell_measurement_theta_min      4.59
_cell_measurement_theta_max      68.18
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.067
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448.00
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.933

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13236
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3529
_reflns_number_gt                2875
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1709
_refine_ls_number_restraints     392
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3529
_refine_ls_number_parameters     331
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0960P)²+0.2431P] 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          0.003
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.1900(3) -0.18257(15) 0.09493(8) 0.0362(4) Uani 1 2 d . . .
O2 O 0.8250(3) 0.36380(14) 0.25263(9) 0.0386(4) Uani 1 2 d . . .
O3 O 1.4077(3) -0.08282(14) 0.19553(9) 0.0367(4) Uani 1 2 d . . .
O4 O 1.3383(3) 0.12952(17) 0.08459(9) 0.0470(5) Uani 1 2 d . . .
O5 O 0.8487(3) -0.02799(16) 0.10568(8) 0.0387(4) Uani 1 2 d . . .
O6 O 1.4143(3) 0.16460(17) 0.26929(13) 0.0624(6) Uani 1 2 d . . .
O8A O 0.6319(10) -0.4780(4) 0.5768(5) 0.115(3) Uani 0.579(17) 2 d . . .
O8B O 0.6029(18) -0.48833(19) 0.5565(4) 0.065(2) Uani 0.421(17) 2 d . . .
O9 O 1.1814(4) 0.41316(19) 0.29116(17) 0.0926(9) Uani 1 2 d . . .
O13A O 0.3366(8) -0.3099(5) 0.5731(5) 0.070(2) Uani 0.579(17) 2 d . . .
O13B O 0.4018(15) -0.3046(7) 0.5995(3) 0.061(2) Uani 0.421(17) 2 d . . .
O28 O 1.2391(5) 0.32137(19) 0.13534(15) 0.0978(10) Uani 1 2 d . . .
N19 N 0.5547(3) -0.35934(16) 0.55318(10) 0.0553(6) Uani 1 2 d . . .
N27 N 1.2377(4) 0.19646(19) 0.13312(13) 0.0496(6) Uani 1 2 d . . .
C3 C 1.0782(5) -0.0581(2) 0.32506(12) 0.0386(5) Uani 1 2 d . . .
C4 C 1.0569(5) 0.3340(2) 0.26942(15) 0.0464(6) Uani 1 2 d . . .
C5 C 1.0961(4) 0.1228(2) 0.19509(12) 0.0341(5) Uani 1 2 d . . .
C6 C 1.0476(4) -0.0794(2) 0.12500(11) 0.0308(5) Uani 1 2 d . . .
C7 C 1.0167(5) 0.0991(2) 0.32662(13) 0.0416(6) Uani 1 2 d . . .
C10 C 0.6917(5) -0.2833(3) 0.49707(13) 0.0486(6) Uani 1 2 d . . .
C11 C 1.0987(5) -0.2308(3) 0.03184(12) 0.0441(6) Uani 1 2 d . . .
C12 C 1.1523(4) 0.1789(2) 0.26444(14) 0.0404(5) Uani 1 2 d . . .
C14 C 0.7234(5) 0.5110(2) 0.25319(15) 0.0464(6) Uani 1 2 d . . .
C16 C 1.2608(5) -0.3608(3) 0.01313(14) 0.0506(6) Uani 1 2 d . . .
C17 C 0.9433(5) -0.1352(2) 0.38688(12) 0.0410(5) Uani 1 2 d . . .
C18 C 0.7092(9) 0.5695(3) 0.18165(18) 0.0855(12) Uani 1 2 d . . .
C20A C 0.6892(10) -0.1051(6) 0.4012(4) 0.0503(14) Uani 0.471(4) 2 d . . .
C20B C 0.7856(15) -0.0737(6) 0.4410(3) 0.0697(16) Uani 0.529(4) 2 d . . .
C21A C 0.9461(12) -0.3029(7) 0.4844(3) 0.0590(16) Uani 0.471(4) 2 d . . .
C21B C 0.8478(8) -0.3597(4) 0.4467(2) 0.0375(10) Uani 0.529(4) 2 d . . .
C22A C 1.0748(10) -0.2304(6) 0.4301(3) 0.0495(14) Uani 0.471(4) 2 d . . .
C22B C 0.9704(8) -0.2824(4) 0.3932(2) 0.0353(10) Uani 0.529(4) 2 d . . .
C23 C 1.0055(4) -0.1051(2) 0.25486(11) 0.0312(5) Uani 1 2 d . . .
C24A C 0.5579(11) -0.1751(6) 0.4549(4) 0.0523(14) Uani 0.471(4) 2 d . . .
C24B C 0.6662(15) -0.1497(6) 0.4962(3) 0.0753(18) Uani 0.529(4) 2 d . . .
C26 C 1.1525(4) -0.0359(2) 0.19122(11) 0.0306(5) Uani 1 2 d . . .
H3 H 1.26368 -0.08074 0.32704 0.0463 Uiso 1 2 calc R . .
H5 H 0.91232 0.14631 0.19029 0.0410 Uiso 1 2 calc R . .
H6 H 1.46016 0.24112 0.27813 0.0748 Uiso 1 2 calc R . .
H7A H 1.06459 0.12984 0.37154 0.0500 Uiso 1 2 calc R . .
H7B H 0.83276 0.12202 0.32563 0.0500 Uiso 1 2 calc R . .
H11A H 1.11075 -0.15924 -0.00776 0.0529 Uiso 1 2 calc R . .
H11B H 0.92068 -0.24984 0.04161 0.0529 Uiso 1 2 calc R . .
H14A H 0.55351 0.51889 0.27899 0.0557 Uiso 1 2 calc R . .
H14B H 0.83329 0.56313 0.27805 0.0557 Uiso 1 2 calc R . .
H16A H 1.24233 -0.43183 0.05198 0.0607 Uiso 1 2 calc R . .
H16B H 1.43715 -0.34124 0.00525 0.0607 Uiso 1 2 calc R . .
H16C H 1.20905 -0.39435 -0.03009 0.0607 Uiso 1 2 calc R . .
H18A H 0.61369 0.51237 0.15579 0.1026 Uiso 1 2 calc R . .
H18B H 0.87952 0.57179 0.158 0.1026 Uiso 1 2 calc R . .
H18C H 0.62477 0.66404 0.18255 0.1026 Uiso 1 2 calc R . .
H20A H 0.60248 -0.03421 0.37321 0.0604 Uiso 0.471(4) 2 calc R . .
H20B H 0.75862 0.02464 0.43994 0.0836 Uiso 0.529(4) 2 calc R . .
H21A H 1.03826 -0.36855 0.51388 0.0707 Uiso 0.471(4) 2 calc R . .
H21B H 0.86741 -0.45829 0.44944 0.0450 Uiso 0.529(4) 2 calc R . .
H22A H 1.25293 -0.2459 0.42264 0.0594 Uiso 0.471(4) 2 calc R . .
H22B H 1.07937 -0.33042 0.3586 0.0424 Uiso 0.529(4) 2 calc R . .
H23A H 1.04077 -0.20717 0.25382 0.0374 Uiso 1 2 calc R . .
H23B H 0.82285 -0.08102 0.25166 0.0374 Uiso 1 2 calc R . .
H24A H 0.38158 -0.15304 0.4645 0.0628 Uiso 0.471(4) 2 calc R . .
H24B H 0.56614 -0.10364 0.53324 0.0904 Uiso 0.529(4) 2 calc R . .
H3A H 1.49286 -0.05342 0.15923 0.0441 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C6 1.321(2) yes . .
O1 C11 1.463(3) yes . .
O2 C4 1.312(3) yes . .
O2 C14 1.475(2) yes . .
O3 C26 1.405(2) yes . .
O4 N27 1.215(3) yes . .
O5 C6 1.209(2) yes . .
O6 C12 1.410(3) yes . .
O8A N19 1.250(5) yes . .
O8B N19 1.250(3) yes . .
O9 C4 1.190(4) yes . .
O13A N19 1.250(5) yes . .
O13B N19 1.250(7) yes . .
O28 N27 1.217(3) yes . .
N19 C10 1.441(3) yes . .
N27 C5 1.516(3) yes . .
C3 C7 1.529(3) yes . .
C3 C17 1.514(3) yes . .
C3 C23 1.539(3) yes . .
C4 C12 1.544(3) yes . .
C5 C12 1.530(4) yes . .
C5 C26 1.544(3) yes . .
C6 C26 1.532(3) yes . .
C7 C12 1.533(3) yes . .
C10 C21A 1.358(7) yes . .
C10 C21B 1.406(5) yes . .
C10 C24A 1.448(6) yes . .
C10 C24B 1.289(6) yes . .
C11 C16 1.498(3) yes . .
C14 C18 1.443(4) yes . .
C17 C20A 1.368(6) yes . .
C17 C20B 1.392(7) yes . .
C17 C22A 1.377(6) yes . .
C17 C22B 1.419(4) yes . .
C20A C24A 1.366(9) yes . .
C20B C24B 1.385(9) yes . .
C21A C22A 1.378(8) yes . .
C21B C22B 1.378(6) yes . .
C23 C26 1.533(3) yes . .
O3 H3A 0.840 no . .
O6 H6 0.840 no . .
C3 H3 1.000 no . .
C5 H5 1.000 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C20A H20A 0.950 no . .
C20B H20B 0.950 no . .
C21A H21A 0.950 no . .
C21B H21B 0.950 no . .
C22A H22A 0.950 no . .
C22B H22B 0.950 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24A H24A 0.950 no . .
C24B H24B 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 O1 C11 115.60(17) yes . . .
C4 O2 C14 116.60(18) yes . . .
O8A N19 O13A 118.9(4) yes . . .
O8A N19 C10 123.1(3) yes . . .
O8B N19 O13B 118.9(5) yes . . .
O8B N19 C10 116.6(4) yes . . .
O13A N19 C10 117.5(4) yes . . .
O13B N19 C10 124.5(3) yes . . .
O4 N27 O28 124.3(2) yes . . .
O4 N27 C5 119.15(18) yes . . .
O28 N27 C5 116.6(2) yes . . .
C7 C3 C17 112.24(19) yes . . .
C7 C3 C23 108.75(18) yes . . .
C17 C3 C23 110.0(2) yes . . .
O2 C4 O9 125.3(2) yes . . .
O2 C4 C12 113.2(2) yes . . .
O9 C4 C12 121.3(2) yes . . .
N27 C5 C12 109.75(18) yes . . .
N27 C5 C26 110.08(16) yes . . .
C12 C5 C26 114.65(17) yes . . .
O1 C6 O5 124.9(2) yes . . .
O1 C6 C26 112.72(17) yes . . .
O5 C6 C26 122.32(18) yes . . .
C3 C7 C12 112.97(19) yes . . .
N19 C10 C21A 122.6(3) yes . . .
N19 C10 C21B 117.9(3) yes . . .
N19 C10 C24A 119.5(3) yes . . .
N19 C10 C24B 118.3(3) yes . . .
C21A C10 C24A 117.8(4) yes . . .
C21B C10 C24B 123.8(4) yes . . .
O1 C11 C16 107.2(2) yes . . .
O6 C12 C4 107.92(18) yes . . .
O6 C12 C5 109.57(19) yes . . .
O6 C12 C7 110.9(2) yes . . .
C4 C12 C5 112.1(2) yes . . .
C4 C12 C7 107.29(19) yes . . .
C5 C12 C7 109.03(19) yes . . .
O2 C14 C18 110.1(2) yes . . .
C3 C17 C20A 119.1(3) yes . . .
C3 C17 C20B 125.4(3) yes . . .
C3 C17 C22A 120.8(3) yes . . .
C3 C17 C22B 120.5(2) yes . . .
C20A C17 C22A 120.1(4) yes . . .
C20B C17 C22B 114.1(3) yes . . .
C17 C20A C24A 121.3(5) yes . . .
C17 C20B C24B 122.9(5) yes . . .
C10 C21A C22A 122.1(5) yes . . .
C10 C21B C22B 115.7(3) yes . . .
C17 C22A C21A 119.5(5) yes . . .
C17 C22B C21B 123.8(3) yes . . .
C3 C23 C26 111.19(18) yes . . .
C10 C24A C20A 118.9(5) yes . . .
C10 C24B C20B 119.6(5) yes . . .
O3 C26 C5 113.29(17) yes . . .
O3 C26 C6 113.33(16) yes . . .
O3 C26 C23 106.75(16) yes . . .
C5 C26 C6 108.68(16) yes . . .
C5 C26 C23 107.99(16) yes . . .
C6 C26 C23 106.43(17) yes . . .
C26 O3 H3A 109.479 no . . .
C12 O6 H6 109.476 no . . .
C7 C3 H3 108.593 no . . .
C17 C3 H3 108.592 no . . .
C23 C3 H3 108.586 no . . .
N27 C5 H5 107.348 no . . .
C12 C5 H5 107.359 no . . .
C26 C5 H5 107.347 no . . .
C3 C7 H7A 108.988 no . . .
C3 C7 H7B 108.991 no . . .
C12 C7 H7A 108.992 no . . .
C12 C7 H7B 108.994 no . . .
H7A C7 H7B 107.777 no . . .
O1 C11 H11A 110.286 no . . .
O1 C11 H11B 110.285 no . . .
C16 C11 H11A 110.288 no . . .
C16 C11 H11B 110.287 no . . .
H11A C11 H11B 108.540 no . . .
O2 C14 H14A 109.636 no . . .
O2 C14 H14B 109.639 no . . .
C18 C14 H14A 109.635 no . . .
C18 C14 H14B 109.645 no . . .
H14A C14 H14B 108.153 no . . .
C11 C16 H16A 109.475 no . . .
C11 C16 H16B 109.470 no . . .
C11 C16 H16C 109.474 no . . .
H16A C16 H16B 109.474 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.464 no . . .
C14 C18 H18A 109.483 no . . .
C14 C18 H18B 109.477 no . . .
C14 C18 H18C 109.478 no . . .
H18A C18 H18B 109.463 no . . .
H18A C18 H18C 109.463 no . . .
H18B C18 H18C 109.464 no . . .
C17 C20A H20A 119.372 no . . .
C24A C20A H20A 119.367 no . . .
C17 C20B H20B 118.544 no . . .
C24B C20B H20B 118.536 no . . .
C10 C21A H21A 118.969 no . . .
C22A C21A H21A 118.964 no . . .
C10 C21B H21B 122.156 no . . .
C22B C21B H21B 122.154 no . . .
C17 C22A H22A 120.231 no . . .
C21A C22A H22A 120.238 no . . .
C17 C22B H22B 118.098 no . . .
C21B C22B H22B 118.097 no . . .
C3 C23 H23A 109.397 no . . .
C3 C23 H23B 109.394 no . . .
C26 C23 H23A 109.397 no . . .
C26 C23 H23B 109.395 no . . .
H23A C23 H23B 108.013 no . . .
C10 C24A H24A 120.539 no . . .
C20A C24A H24A 120.530 no . . .
C10 C24B H24B 120.220 no . . .
C20B C24B H24B 120.226 no . . .

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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 O1 C11 C16 -170.97(15) no . . . .
C11 O1 C6 O5 2.9(3) no . . . .
C11 O1 C6 C26 179.19(15) no . . . .
C4 O2 C14 C18 106.5(2) no . . . .
C14 O2 C4 O9 7.4(4) no . . . .
C14 O2 C4 C12 -177.54(17) no . . . .
O8A N19 C10 C21A -27.4(5) no . . . .
O8A N19 C10 C21B 29.1(5) no . . . .
O8A N19 C10 C24A 156.8(4) no . . . .
O8A N19 C10 C24B -150.3(5) no . . . .
O8B N19 C10 C21A -50.1(5) no . . . .
O8B N19 C10 C21B 6.3(6) no . . . .
O8B N19 C10 C24A 134.0(5) no . . . .
O8B N19 C10 C24B -173.0(5) no . . . .
O13A N19 C10 C21A 161.0(5) no . . . .
O13A N19 C10 C21B -142.6(5) no . . . .
O13A N19 C10 C24A -14.9(5) no . . . .
O13A N19 C10 C24B 38.0(5) no . . . .
O13B N19 C10 C21A 126.7(5) no . . . .
O13B N19 C10 C21B -176.8(5) no . . . .
O13B N19 C10 C24A -49.1(5) no . . . .
O13B N19 C10 C24B 3.8(5) no . . . .
O4 N27 C5 C12 138.50(19) no . . . .
O4 N27 C5 C26 11.4(3) no . . . .
O28 N27 C5 C12 -42.5(3) no . . . .
O28 N27 C5 C26 -169.6(2) no . . . .
C7 C3 C17 C20A 50.6(3) no . . . .
C7 C3 C17 C20B -1.7(3) no . . . .
C7 C3 C17 C22A -126.8(2) no . . . .
C7 C3 C17 C22B 177.9(2) no . . . .
C17 C3 C7 C12 179.86(19) no . . . .
C7 C3 C23 C26 60.4(2) no . . . .
C23 C3 C7 C12 -58.2(2) no . . . .
C17 C3 C23 C26 -176.27(15) no . . . .
C23 C3 C17 C20A -70.6(2) no . . . .
C23 C3 C17 C20B -122.9(2) no . . . .
C23 C3 C17 C22A 112.0(2) no . . . .
C23 C3 C17 C22B 56.7(3) no . . . .
O2 C4 C12 O6 168.22(19) no . . . .
O2 C4 C12 C5 47.5(3) no . . . .
O2 C4 C12 C7 -72.2(3) no . . . .
O9 C4 C12 O6 -16.5(4) no . . . .
O9 C4 C12 C5 -137.2(3) no . . . .
O9 C4 C12 C7 103.1(3) no . . . .
N27 C5 C12 O6 -56.0(2) no . . . .
N27 C5 C12 C4 63.7(2) no . . . .
N27 C5 C12 C7 -177.61(14) no . . . .
N27 C5 C26 O3 61.9(2) no . . . .
N27 C5 C26 C6 -65.0(2) no . . . .
N27 C5 C26 C23 179.96(15) no . . . .
C12 C5 C26 O3 -62.4(2) no . . . .
C12 C5 C26 C6 170.73(15) no . . . .
C12 C5 C26 C23 55.7(2) no . . . .
C26 C5 C12 O6 68.4(2) no . . . .
C26 C5 C12 C4 -171.77(15) no . . . .
C26 C5 C12 C7 -53.1(2) no . . . .
O1 C6 C26 O3 17.6(2) no . . . .
O1 C6 C26 C5 144.50(15) no . . . .
O1 C6 C26 C23 -99.41(17) no . . . .
O5 C6 C26 O3 -165.99(17) no . . . .
O5 C6 C26 C5 -39.1(2) no . . . .
O5 C6 C26 C23 77.0(2) no . . . .
C3 C7 C12 O6 -66.8(3) no . . . .
C3 C7 C12 C4 175.53(18) no . . . .
C3 C7 C12 C5 53.9(2) no . . . .
N19 C10 C21A C22A 179.4(3) no . . . .
N19 C10 C21B C22B 178.6(3) no . . . .
N19 C10 C24A C20A -179.0(4) no . . . .
N19 C10 C24B C20B -176.8(4) no . . . .
C21A C10 C21B C22B -71.1(5) no . . . .
C21B C10 C21A C22A 79.4(5) no . . . .
C21A C10 C24A C20A 4.9(7) no . . . .
C24A C10 C21A C22A -4.7(7) no . . . .
C21A C10 C24B C20B 48.9(7) no . . . .
C24B C10 C21A C22A -48.9(6) no . . . .
C21B C10 C24A C20A -45.1(6) no . . . .
C24A C10 C21B C22B 43.8(5) no . . . .
C21B C10 C24B C20B 3.9(9) no . . . .
C24B C10 C21B C22B -2.1(7) no . . . .
C24A C10 C24B C20B -71.9(6) no . . . .
C24B C10 C24A C20A 78.8(6) no . . . .
C3 C17 C20A C24A 177.8(4) no . . . .
C3 C17 C20B C24B 179.8(4) no . . . .
C3 C17 C22A C21A -177.5(3) no . . . .
C3 C17 C22B C21B -178.0(3) no . . . .
C20A C17 C20B C24B 82.6(7) no . . . .
C20B C17 C20A C24A -69.9(6) no . . . .
C20A C17 C22A C21A 5.1(7) no . . . .
C22A C17 C20A C24A -4.8(8) no . . . .
C20A C17 C22B C21B -43.2(5) no . . . .
C22B C17 C20A C24A 42.3(6) no . . . .
C20B C17 C22A C21A 44.6(6) no . . . .
C22A C17 C20B C24B -45.2(7) no . . . .
C20B C17 C22B C21B 1.7(6) no . . . .
C22B C17 C20B C24B 0.2(8) no . . . .
C22A C17 C22B C21B 76.8(5) no . . . .
C22B C17 C22A C21A -72.9(5) no . . . .
C17 C20A C24A C10 -0.3(9) no . . . .
C17 C20B C24B C10 -2.9(11) no . . . .
C10 C21A C22A C17 -0.2(9) no . . . .
C10 C21B C22B C17 -0.9(6) no . . . .
C3 C23 C26 O3 63.84(19) no . . . .
C3 C23 C26 C5 -58.29(19) no . . . .
C3 C23 C26 C6 -174.84(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O3 2.627(2) no . .
O1 O4 3.203(2) no . .
O1 C5 3.600(3) no . .
O1 C23 3.219(3) no . .
O2 O6 3.557(2) no . .
O2 O28 3.007(3) no . .
O2 N27 3.387(3) no . .
O2 C5 2.847(2) no . .
O2 C7 2.976(3) no . .
O3 O4 2.867(2) no . .
O3 O5 3.569(2) no . .
O3 O6 2.871(3) no . .
O3 N27 2.971(2) no . .
O3 C3 2.896(3) no . .
O3 C7 3.540(3) no . .
O3 C12 3.070(3) no . .
O4 O5 3.158(2) no . .
O4 C6 2.714(3) no . .
O4 C12 3.518(3) no . .
O4 C26 2.678(3) no . .
O5 N27 3.275(3) no . .
O5 C5 2.830(3) no . .
O5 C11 2.665(3) no . .
O5 C23 3.058(3) no . .
O6 O9 2.637(2) no . .
O6 O28 3.051(3) no . .
O6 N27 2.829(3) no . .
O6 C3 3.032(3) no . .
O6 C26 3.060(3) no . .
O8A C21A 2.904(8) no . .
O8B C21B 2.663(8) no . .
O8B C24B 3.446(7) no . .
O9 O28 3.130(4) no . .
O9 C5 3.557(3) no . .
O9 C7 3.272(3) no . .
O9 C14 2.687(3) no . .
O9 C18 3.582(5) no . .
O13A C21A 3.535(8) no . .
O13A C24A 2.751(10) no . .
O13B C24B 2.762(9) no . .
O28 C4 2.646(4) no . .
O28 C12 2.756(4) no . .
N27 C4 3.026(4) no . .
N27 C6 2.986(3) no . .
C3 C5 2.930(3) no . .
C4 C18 3.265(4) no . .
C7 C20A 2.982(6) no . .
C7 C20B 2.913(6) no . .
C7 C26 2.963(3) no . .
C10 C17 2.778(3) no . .
C12 C23 2.970(3) no . .
C20A C21A 2.744(8) no . .
C20A C23 3.114(7) no . .
C20B C21B 2.757(7) no . .
C22A C23 3.508(6) no . .
C22A C24A 2.769(8) no . .
C22B C23 3.043(4) no . .
C22B C24B 2.727(7) no . .
O2 O6 3.064(2) no . 1_455
O2 O9 3.449(3) no . 1_455
O2 O13A 3.362(10) no . 2_656
O2 O13B 2.995(6) no . 2_656
O3 O5 2.855(2) no . 1_655
O3 C6 3.565(2) no . 1_655
O3 C23 3.485(3) no . 1_655
O4 O5 3.039(2) no . 1_655
O4 C11 3.405(3) no . 2_755
O4 C16 3.576(3) no . 2_855
O5 O3 2.855(2) no . 1_455
O5 O4 3.039(2) no . 1_455
O5 C11 3.510(3) no . 2_755
O6 O2 3.064(2) no . 1_655
O6 O13B 3.208(7) no . 2_756
O6 C7 3.493(3) no . 1_655
O8A O8A 3.439(12) no . 2_646
O8A O9 2.925(9) no . 2_756
O8A N19 3.313(8) no . 2_646
O8A C10 3.486(7) no . 2_646
O8A C21A 3.132(8) no . 2_746
O8A C22A 3.094(7) no . 2_746
O8B O8B 2.546(11) no . 2_646
O8B O9 3.376(8) no . 2_756
O8B N19 2.882(7) no . 2_646
O8B C10 3.137(7) no . 2_646
O8B C21B 2.972(10) no . 2_646
O8B C21B 3.150(10) no . 2_746
O8B C22B 3.187(8) no . 2_746
O9 O2 3.449(3) no . 1_655
O9 O8A 2.925(9) no . 2_756
O9 O8B 3.376(8) no . 2_756
O9 O13B 3.246(8) no . 2_756
O9 N19 3.389(4) no . 2_756
O9 C14 3.157(3) no . 1_655
O13A O2 3.362(10) no . 2_656
O13A C4 3.500(9) no . 2_656
O13A C7 3.229(7) no . 2_656
O13A C21A 2.808(10) no . 1_455
O13A C22A 3.191(11) no . 1_455
O13B O2 2.995(6) no . 2_656
O13B O6 3.208(7) no . 2_756
O13B O9 3.246(8) no . 2_756
O13B C4 3.346(7) no . 2_656
O13B C7 3.133(7) no . 2_656
O13B C14 3.383(7) no . 2_656
N19 O8A 3.313(8) no . 2_646
N19 O8B 2.882(7) no . 2_646
N19 O9 3.389(4) no . 2_756
C4 O13A 3.500(9) no . 2_656
C4 O13B 3.346(7) no . 2_656
C6 O3 3.565(2) no . 1_455
C7 O6 3.493(3) no . 1_455
C7 O13A 3.229(7) no . 2_656
C7 O13B 3.133(7) no . 2_656
C10 O8A 3.486(7) no . 2_646
C10 O8B 3.137(7) no . 2_646
C11 O4 3.405(3) no . 2_755
C11 O5 3.510(3) no . 2_755
C14 O9 3.157(3) no . 1_455
C14 O13B 3.383(7) no . 2_656
C16 O4 3.576(3) no . 2_855
C16 C16 3.550(4) no . 2_845
C20B C24B 3.269(9) no . 2_656
C21A O8A 3.132(8) no . 2_746
C21A O13A 2.808(10) no . 1_655
C21B O8B 2.972(10) no . 2_646
C21B O8B 3.150(10) no . 2_746
C22A O8A 3.094(7) no . 2_746
C22A O13A 3.191(11) no . 1_655
C22A C24A 2.794(8) no . 1_655
C22B O8B 3.187(8) no . 2_746
C23 O3 3.485(3) no . 1_455
C24A C22A 2.794(8) no . 1_455
C24B C20B 3.269(9) no . 2_656
C24B C24B 3.249(9) no . 2_656
O1 H16A 2.5866 no . .
O1 H16B 2.5551 no . .
O1 H16C 3.2376 no . .
O1 H23A 3.0481 no . .
O1 H23B 3.5467 no . .
O1 H3A 2.5983 no . .
O2 H5 2.4728 no . .
O2 H6 3.5567 no . .
O2 H7A 3.3399 no . .
O2 H7B 2.6409 no . .
O2 H18A 2.5390 no . .
O2 H18B 2.6299 no . .
O2 H18C 3.2400 no . .
O3 H3 2.5446 no . .
O3 H5 3.2839 no . .
O3 H23A 2.5407 no . .
O3 H23B 3.2129 no . .
O4 H5 2.8909 no . .
O4 H3A 2.3283 no . .
O5 H5 2.4864 no . .
O5 H11A 2.7679 no . .
O5 H11B 2.5241 no . .
O5 H23A 3.3950 no . .
O5 H23B 2.7801 no . .
O6 H3 2.7213 no . .
O6 H5 3.2374 no . .
O6 H7A 2.5968 no . .
O6 H7B 3.2583 no . .
O6 H3A 3.0489 no . .
O8A H21A 2.6686 no . .
O8B H21B 2.3846 no . .
O9 H6 2.1311 no . .
O9 H7A 3.1447 no . .
O9 H7B 3.5429 no . .
O9 H14A 3.4413 no . .
O9 H14B 2.2654 no . .
O9 H18B 3.3369 no . .
O13A H24A 2.4860 no . .
O13B H24B 2.4453 no . .
O28 H5 2.6618 no . .
O28 H6 3.0864 no . .
O28 H18B 2.9670 no . .
N19 H21A 2.6228 no . .
N19 H21B 2.6269 no . .
N19 H24A 2.6753 no . .
N19 H24B 2.4916 no . .
N27 H6 3.1844 no . .
N27 H3A 2.6951 no . .
C3 H5 3.2648 no . .
C3 H20A 2.6181 no . .
C3 H20B 2.7522 no . .
C3 H22A 2.6738 no . .
C3 H22B 2.6756 no . .
C4 H5 2.6649 no . .
C4 H6 2.2710 no . .
C4 H7A 2.6759 no . .
C4 H7B 2.6064 no . .
C4 H14A 3.0770 no . .
C4 H14B 2.4208 no . .
C4 H18A 3.5960 no . .
C4 H18B 3.1573 no . .
C5 H3 3.2219 no . .
C5 H6 2.9948 no . .
C5 H7A 3.3479 no . .
C5 H7B 2.7331 no . .
C5 H23A 3.3528 no . .
C5 H23B 2.6905 no . .
C5 H3A 2.6509 no . .
C6 H5 2.5954 no . .
C6 H11A 2.6718 no . .
C6 H11B 2.5568 no . .
C6 H23A 2.6659 no . .
C6 H23B 2.5853 no . .
C6 H3A 2.5798 no . .
C7 H5 2.7033 no . .
C7 H6 2.9171 no . .
C7 H20A 2.7329 no . .
C7 H20B 2.5482 no . .
C7 H23A 3.3521 no . .
C7 H23B 2.6836 no . .
C10 H20A 3.2870 no . .
C10 H20B 3.1543 no . .
C10 H22A 3.2451 no . .
C10 H22B 3.2185 no . .
C12 H3 2.7439 no . .
C12 H23B 3.2679 no . .
C12 H3A 3.3862 no . .
C17 H7A 2.7104 no . .
C17 H7B 2.7124 no . .
C17 H21A 3.2335 no . .
C17 H21B 3.3287 no . .
C17 H23A 2.6596 no . .
C17 H23B 2.7148 no . .
C17 H24A 3.2401 no . .
C17 H24B 3.2888 no . .
C20A H3 3.2869 no . .
C20A H7A 3.1873 no . .
C20A H7B 2.6875 no . .
C20A H22A 3.2355 no . .
C20A H23A 3.3681 no . .
C20A H23B 2.8626 no . .
C20B H3 3.1894 no . .
C20B H7A 2.7877 no . .
C20B H7B 2.8102 no . .
C20B H22B 3.2206 no . .
C20B H23B 3.5907 no . .
C21A H24A 3.2627 no . .
C21B H24B 3.2332 no . .
C22A H3 2.5510 no . .
C22A H7A 3.5921 no . .
C22A H20A 3.2317 no . .
C22A H23A 3.3663 no . .
C22B H3 2.7965 no . .
C22B H20B 3.2275 no . .
C22B H23A 2.7010 no . .
C22B H23B 3.3240 no . .
C23 H5 2.6755 no . .
C23 H7A 3.3511 no . .
C23 H7B 2.6960 no . .
C23 H20A 3.0265 no . .
C23 H22B 2.8633 no . .
C23 H3A 3.1013 no . .
C24A H21A 3.2666 no . .
C24B H21B 3.2295 no . .
C26 H3 2.7028 no . .
C26 H7B 3.3094 no . .
H3 H6 3.4422 no . .
H3 H7A 2.3742 no . .
H3 H7B 2.8736 no . .
H3 H20A 3.5592 no . .
H3 H20B 3.4022 no . .
H3 H22A 2.3390 no . .
H3 H22B 2.7219 no . .
H3 H23A 2.3994 no . .
H3 H23B 2.8844 no . .
H3 H3A 3.3084 no . .
H5 H7B 2.5655 no . .
H5 H23A 3.5767 no . .
H5 H23B 2.4941 no . .
H5 H3A 3.5107 no . .
H6 H7A 2.8827 no . .
H7A H20A 3.0839 no . .
H7A H20B 2.2769 no . .
H7A H23B 3.5880 no . .
H7B H20A 2.1532 no . .
H7B H20B 2.3237 no . .
H7B H23A 3.5885 no . .
H7B H23B 2.5087 no . .
H11A H16A 2.8517 no . .
H11A H16B 2.3697 no . .
H11A H16C 2.3463 no . .
H11B H16A 2.3469 no . .
H11B H16B 2.8517 no . .
H11B H16C 2.3691 no . .
H14A H18A 2.3376 no . .
H14A H18B 2.8025 no . .
H14A H18C 2.2608 no . .
H14B H18A 2.8034 no . .
H14B H18B 2.2685 no . .
H14B H18C 2.3293 no . .
H20A H23A 3.4854 no . .
H20A H23B 2.5382 no . .
H20A H24A 2.3147 no . .
H20B H24B 2.3177 no . .
H21A H22A 2.3167 no . .
H21B H22B 2.3313 no . .
H22A H23A 3.4929 no . .
H22B H23A 2.2670 no . .
H22B H23B 3.3231 no . .
H23A H3A 3.3002 no . .
O1 H18B 3.1558 no . 1_545
O1 H18C 3.1802 no . 1_645
O2 H6 2.3914 no . 1_455
O3 H18C 2.6224 no . 1_645
O3 H23B 2.5657 no . 1_655
O4 H11A 2.9172 no . 2_755
O4 H11A 3.1991 no . 2_855
O4 H11B 2.9952 no . 2_755
O4 H16B 2.8688 no . 2_855
O5 H11A 2.5200 no . 2_755
O5 H18C 3.5120 no . 1_545
O5 H3A 2.1043 no . 1_455
O6 H5 2.9290 no . 1_655
O6 H7B 2.5640 no . 1_655
O6 H20A 2.8448 no . 1_655
O6 H23B 3.0754 no . 1_655
O8A H14A 2.8399 no . 2_656
O8A H21A 3.5435 no . 1_455
O8A H21A 2.7428 no . 2_746
O8A H22A 2.6858 no . 2_746
O8B H14A 3.1591 no . 2_656
O8B H21B 2.6450 no . 2_646
O8B H21B 2.8272 no . 2_746
O8B H22B 2.8479 no . 2_746
O9 H14A 2.3260 no . 1_655
O9 H18A 3.4488 no . 1_655
O9 H21B 3.5407 no . 1_565
O9 H22B 2.8569 no . 1_565
O13A H6 3.2661 no . 2_756
O13A H7A 2.7946 no . 2_656
O13A H7B 2.7673 no . 2_656
O13A H14A 3.4133 no . 2_656
O13A H21A 2.1895 no . 1_455
O13A H22A 2.9519 no . 1_455
O13B H6 2.6418 no . 2_756
O13B H7A 2.8985 no . 2_656
O13B H7A 3.5865 no . 2_756
O13B H7B 2.5059 no . 2_656
O13B H14A 3.0089 no . 2_656
O13B H14B 3.5490 no . 2_656
O13B H20B 2.8349 no . 2_656
O13B H21B 3.0869 no . 2_646
O28 H16A 2.7798 no . 1_565
O28 H16B 3.0479 no . 2_855
O28 H16C 3.2672 no . 2_755
O28 H16C 3.5163 no . 2_855
O28 H18A 2.9468 no . 1_655
N19 H6 3.4726 no . 2_756
N19 H14A 3.4725 no . 2_656
N19 H20B 3.5009 no . 2_656
N19 H21A 2.9528 no . 1_455
N19 H21A 3.4742 no . 2_746
N19 H21B 3.0271 no . 2_646
N19 H21B 3.4006 no . 2_746
N19 H22A 3.1661 no . 1_455
N27 H11A 3.2329 no . 2_755
N27 H11B 3.5000 no . 2_755
N27 H16B 3.3238 no . 2_855
N27 H16C 3.5625 no . 2_755
C3 H20A 3.0797 no . 1_655
C3 H24A 3.2735 no . 1_655
C4 H6 3.4041 no . 1_455
C4 H14A 3.3949 no . 1_655
C6 H11A 3.2078 no . 2_755
C6 H18B 3.5948 no . 1_545
C6 H18C 3.5904 no . 1_545
C6 H3A 2.9719 no . 1_455
C7 H6 3.3399 no . 1_455
C7 H20A 3.4441 no . 1_655
C10 H7A 3.4282 no . 2_756
C10 H20B 3.4845 no . 2_656
C10 H21A 3.5443 no . 2_746
C10 H21B 3.4313 no . 2_746
C10 H22A 2.8428 no . 1_455
C11 H18B 3.1778 no . 1_545
C14 H6 3.0938 no . 1_455
C14 H22B 3.4428 no . 1_565
C14 H23A 3.3760 no . 1_565
C16 H16A 3.3543 no . 2_845
C16 H16B 3.1858 no . 2_845
C16 H16C 3.5326 no . 2_845
C16 H18A 3.5362 no . 1_645
C16 H18B 3.3364 no . 1_545
C17 H24A 2.8810 no . 1_655
C18 H11B 3.2611 no . 1_565
C18 H16A 3.5885 no . 1_565
C18 H16C 3.4159 no . 2_755
C18 H23A 3.3874 no . 1_565
C20A H3 2.7802 no . 1_455
C20A H22A 2.8172 no . 1_455
C20B H20B 3.5272 no . 2_656
C20B H20B 3.5817 no . 2_756
C20B H24B 2.4521 no . 2_656
C21A H7A 3.3047 no . 2_756
C21A H21A 3.1809 no . 2_746
C21A H24A 2.8630 no . 1_655
C21B H14B 3.3548 no . 1_545
C21B H21B 2.9806 no . 2_746
C22A H24A 2.0603 no . 1_655
C22B H14B 2.9328 no . 1_545
C23 H14B 3.4326 no . 1_545
C23 H3A 3.4187 no . 1_455
C24A H3 3.0625 no . 1_455
C24A H21A 3.5741 no . 1_455
C24A H22A 2.0065 no . 1_455
C24B H7A 3.0478 no . 2_756
C24B H20B 2.6865 no . 2_656
C24B H24B 2.6849 no . 2_656
H3 C20A 2.7802 no . 1_655
H3 C24A 3.0625 no . 1_655
H3 H20A 2.1967 no . 1_655
H3 H23B 3.1960 no . 1_655
H3 H24A 2.7746 no . 1_655
H3 H24B 3.5482 no . 2_756
H5 O6 2.9290 no . 1_455
H5 H6 2.9100 no . 1_455
H5 H11A 3.4782 no . 2_755
H5 H3A 3.2453 no . 1_455
H6 O2 2.3914 no . 1_655
H6 O13A 3.2661 no . 2_756
H6 O13B 2.6418 no . 2_756
H6 N19 3.4726 no . 2_756
H6 C4 3.4041 no . 1_655
H6 C7 3.3399 no . 1_655
H6 C14 3.0938 no . 1_655
H6 H5 2.9100 no . 1_655
H6 H7B 2.4221 no . 1_655
H6 H14A 2.7969 no . 1_655
H6 H18A 3.5010 no . 1_655
H6 H20A 3.1871 no . 1_655
H6 H23B 3.5431 no . 1_655
H7A O13A 2.7946 no . 2_656
H7A O13B 2.8985 no . 2_656
H7A O13B 3.5865 no . 2_756
H7A C10 3.4282 no . 2_756
H7A C21A 3.3047 no . 2_756
H7A C24B 3.0478 no . 2_756
H7A H20A 3.1465 no . 1_655
H7A H21A 3.2591 no . 2_756
H7A H24A 3.5322 no . 1_655
H7A H24B 2.7934 no . 2_756
H7B O6 2.5640 no . 1_455
H7B O13A 2.7673 no . 2_656
H7B O13B 2.5059 no . 2_656
H7B H6 2.4221 no . 1_455
H7B H24B 3.2715 no . 2_656
H11A O4 2.9172 no . 2_755
H11A O4 3.1991 no . 2_855
H11A O5 2.5200 no . 2_755
H11A N27 3.2329 no . 2_755
H11A C6 3.2078 no . 2_755
H11A H5 3.4782 no . 2_755
H11A H11A 3.2151 no . 2_755
H11B O4 2.9952 no . 2_755
H11B N27 3.5000 no . 2_755
H11B C18 3.2611 no . 1_545
H11B H16B 2.9883 no . 1_455
H11B H18A 3.4883 no . 1_545
H11B H18B 2.7195 no . 1_545
H11B H18C 3.0883 no . 1_545
H11B H3A 3.5447 no . 1_455
H14A O8A 2.8399 no . 2_656
H14A O8B 3.1591 no . 2_656
H14A O9 2.3260 no . 1_455
H14A O13A 3.4133 no . 2_656
H14A O13B 3.0089 no . 2_656
H14A N19 3.4725 no . 2_656
H14A C4 3.3949 no . 1_455
H14A H6 2.7969 no . 1_455
H14A H22B 3.1090 no . 1_465
H14B O13B 3.5490 no . 2_656
H14B C21B 3.3548 no . 1_565
H14B C22B 2.9328 no . 1_565
H14B C23 3.4326 no . 1_565
H14B H21B 3.2729 no . 1_565
H14B H22B 2.4636 no . 1_565
H14B H23A 2.5909 no . 1_565
H14B H23B 3.4519 no . 1_565
H16A O28 2.7798 no . 1_545
H16A C16 3.3543 no . 2_845
H16A C18 3.5885 no . 1_545
H16A H16A 3.4380 no . 2_845
H16A H16B 2.8560 no . 2_845
H16A H16C 3.1718 no . 2_745
H16A H16C 3.2384 no . 2_845
H16A H18A 2.9248 no . 1_645
H16A H18B 2.6610 no . 1_545
H16B O4 2.8688 no . 2_855
H16B O28 3.0479 no . 2_855
H16B N27 3.3238 no . 2_855
H16B C16 3.1858 no . 2_845
H16B H11B 2.9883 no . 1_655
H16B H16A 2.8560 no . 2_845
H16B H16B 3.1010 no . 2_845
H16B H16C 3.0635 no . 2_845
H16B H18A 3.2844 no . 1_645
H16C O28 3.2672 no . 2_755
H16C O28 3.5163 no . 2_855
H16C N27 3.5625 no . 2_755
H16C C16 3.5326 no . 2_845
H16C C18 3.4159 no . 2_755
H16C H16A 3.1718 no . 2_745
H16C H16A 3.2384 no . 2_845
H16C H16B 3.0635 no . 2_845
H16C H16C 3.2718 no . 2_745
H16C H18A 2.7632 no . 2_755
H16C H18B 3.1779 no . 2_755
H18A O9 3.4488 no . 1_455
H18A O28 2.9468 no . 1_455
H18A C16 3.5362 no . 1_465
H18A H6 3.5010 no . 1_455
H18A H11B 3.4883 no . 1_565
H18A H16A 2.9248 no . 1_465
H18A H16B 3.2844 no . 1_465
H18A H16C 2.7632 no . 2_755
H18B O1 3.1558 no . 1_565
H18B C6 3.5948 no . 1_565
H18B C11 3.1778 no . 1_565
H18B C16 3.3364 no . 1_565
H18B H11B 2.7195 no . 1_565
H18B H16A 2.6610 no . 1_565
H18B H16C 3.1779 no . 2_755
H18B H23A 3.1511 no . 1_565
H18C O1 3.1802 no . 1_465
H18C O3 2.6224 no . 1_465
H18C O5 3.5120 no . 1_565
H18C C6 3.5904 no . 1_565
H18C H11B 3.0883 no . 1_565
H18C H23A 3.4336 no . 1_465
H18C H23A 3.1326 no . 1_565
H18C H23B 3.2058 no . 1_565
H18C H3A 2.7751 no . 1_465
H20A O6 2.8448 no . 1_455
H20A C3 3.0797 no . 1_455
H20A C7 3.4441 no . 1_455
H20A H3 2.1967 no . 1_455
H20A H6 3.1871 no . 1_455
H20A H7A 3.1465 no . 1_455
H20A H22A 2.9724 no . 1_455
H20B O13B 2.8349 no . 2_656
H20B N19 3.5009 no . 2_656
H20B C10 3.4845 no . 2_656
H20B C20B 3.5272 no . 2_656
H20B C20B 3.5817 no . 2_756
H20B C24B 2.6865 no . 2_656
H20B H20B 3.4695 no . 2_656
H20B H20B 3.5921 no . 2_756
H20B H24B 1.8657 no . 2_656
H21A O8A 3.5435 no . 1_655
H21A O8A 2.7428 no . 2_746
H21A O13A 2.1895 no . 1_655
H21A N19 2.9528 no . 1_655
H21A N19 3.4742 no . 2_746
H21A C10 3.5443 no . 2_746
H21A C21A 3.1809 no . 2_746
H21A C24A 3.5741 no . 1_655
H21A H7A 3.2591 no . 2_756
H21A H21A 2.7238 no . 2_746
H21A H24A 2.9773 no . 1_655
H21B O8B 2.6450 no . 2_646
H21B O8B 2.8272 no . 2_746
H21B O9 3.5407 no . 1_545
H21B O13B 3.0869 no . 2_646
H21B N19 3.0271 no . 2_646
H21B N19 3.4006 no . 2_746
H21B C10 3.4313 no . 2_746
H21B C21B 2.9806 no . 2_746
H21B H14B 3.2729 no . 1_545
H21B H21B 2.5400 no . 2_746
H22A O8A 2.6858 no . 2_746
H22A O13A 2.9519 no . 1_655
H22A N19 3.1661 no . 1_655
H22A C10 2.8428 no . 1_655
H22A C20A 2.8172 no . 1_655
H22A C24A 2.0065 no . 1_655
H22A H20A 2.9724 no . 1_655
H22A H24A 1.5049 no . 1_655
H22B O8B 2.8479 no . 2_746
H22B O9 2.8569 no . 1_545
H22B C14 3.4428 no . 1_545
H22B H14A 3.1090 no . 1_645
H22B H14B 2.4636 no . 1_545
H23A C14 3.3760 no . 1_545
H23A C18 3.3874 no . 1_545
H23A H14B 2.5909 no . 1_545
H23A H18B 3.1511 no . 1_545
H23A H18C 3.1326 no . 1_545
H23A H18C 3.4336 no . 1_645
H23B O3 2.5657 no . 1_455
H23B O6 3.0754 no . 1_455
H23B H3 3.1960 no . 1_455
H23B H6 3.5431 no . 1_455
H23B H14B 3.4519 no . 1_545
H23B H18C 3.2058 no . 1_545
H23B H3A 2.5964 no . 1_455
H24A C3 3.2735 no . 1_455
H24A C17 2.8810 no . 1_455
H24A C21A 2.8630 no . 1_455
H24A C22A 2.0603 no . 1_455
H24A H3 2.7746 no . 1_455
H24A H7A 3.5322 no . 1_455
H24A H21A 2.9773 no . 1_455
H24A H22A 1.5049 no . 1_455
H24B C20B 2.4521 no . 2_656
H24B C24B 2.6849 no . 2_656
H24B H3 3.5482 no . 2_756
H24B H7A 2.7934 no . 2_756
H24B H7B 3.2715 no . 2_656
H24B H20B 1.8657 no . 2_656
H24B H24B 2.3807 no . 2_656
H3A O5 2.1043 no . 1_655
H3A C6 2.9719 no . 1_655
H3A C23 3.4187 no . 1_655
H3A H5 3.2453 no . 1_655
H3A H11B 3.5447 no . 1_655
H3A H18C 2.7751 no . 1_645
H3A H23B 2.5964 no . 1_655

#==============================================================================
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O4 . . . 2.867(2) 0.840 2.328 122.4 no
O3 H3A O5 . . 1_655 2.855(2) 0.840 2.104 148.7 no
O6 H6 O9 . . . 2.637(2) 0.840 2.131 118.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1012431'
