# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1048852'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42.80 N2 O4, C8 H5.20 O4'
_chemical_formula_sum            'C36 H48 N2 O8'
_chemical_formula_weight         636.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc  '

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

_cell_length_a                   31.850(3)
_cell_length_b                   5.7811(5)
_cell_length_c                   20.098(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.557(3)
_cell_angle_gamma                90.00
_cell_volume                     3417.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2126
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      25.32

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9043
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         25.38
_reflns_number_total             3090
_reflns_number_gt                1980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0621P)²+2.9284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3090
_refine_ls_number_parameters     217
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.46437(8) 0.0460(4) 0.52234(13) 0.0270(5) Uani 1 1 d . . .
C2 C 0.47474(9) 0.2016(4) 0.47865(15) 0.0390(7) Uani 1 1 d . . .
H2 H 0.4574 0.3394 0.4634 0.047 Uiso 1 1 calc R . .
C3 C 0.48944(9) -0.1566(4) 0.54312(16) 0.0408(7) Uani 1 1 d . . .
H3 H 0.4821 -0.2654 0.5724 0.049 Uiso 1 1 calc R . .
C4 C 0.42755(8) 0.0900(4) 0.54942(14) 0.0292(6) Uani 1 1 d . . .
C5 C 0.30353(8) 0.9588(4) 0.39035(12) 0.0233(5) Uani 1 1 d . . .
C6 C 0.27216(7) 1.1395(4) 0.36214(12) 0.0226(5) Uani 1 1 d . . .
C7 C 0.27704(8) 1.2897(4) 0.31234(13) 0.0288(6) Uani 1 1 d . . .
H7 H 0.2552 1.4083 0.2919 0.035 Uiso 1 1 calc R . .
C8 C 0.31403(9) 1.2669(4) 0.29218(14) 0.0352(6) Uani 1 1 d . . .
H8 H 0.3175 1.3710 0.2581 0.042 Uiso 1 1 calc R . .
C9 C 0.34561(9) 1.0946(4) 0.32128(14) 0.0344(6) Uani 1 1 d . . .
H9 H 0.3711 1.0822 0.3079 0.041 Uiso 1 1 calc R . .
C10 C 0.34036(8) 0.9383(4) 0.37030(13) 0.0288(6) Uani 1 1 d . . .
H10 H 0.3620 0.8182 0.3899 0.035 Uiso 1 1 calc R . .
C11 C 0.32903(7) 0.6513(4) 0.47757(12) 0.0241(5) Uani 1 1 d . . .
H11A H 0.3578 0.7308 0.5064 0.029 Uiso 1 1 calc R . .
H11B H 0.3349 0.5399 0.4447 0.029 Uiso 1 1 calc R . .
C12 C 0.30934(7) 0.5297(4) 0.52596(12) 0.0238(5) Uani 1 1 d . . .
H12A H 0.2986 0.6469 0.5517 0.029 Uiso 1 1 calc R . .
H12B H 0.2828 0.4360 0.4960 0.029 Uiso 1 1 calc R . .
C13 C 0.32274(8) 0.1604(4) 0.59134(13) 0.0248(5) Uani 1 1 d . . .
H13A H 0.3475 0.0468 0.6130 0.030 Uiso 1 1 calc R . .
H13B H 0.3027 0.0989 0.5437 0.030 Uiso 1 1 calc R . .
C14 C 0.29520(8) 0.1718(4) 0.63861(13) 0.0266(5) Uani 1 1 d . . .
H14A H 0.2804 0.0209 0.6382 0.032 Uiso 1 1 calc R . .
H14B H 0.3153 0.2083 0.6889 0.032 Uiso 1 1 calc R . .
C15 C 0.36947(8) 0.5051(4) 0.64646(12) 0.0260(5) Uani 1 1 d . . .
H15A H 0.3482 0.5614 0.6682 0.031 Uiso 1 1 calc R . .
H15B H 0.3837 0.6421 0.6340 0.031 Uiso 1 1 calc R . .
C16 C 0.40634(8) 0.3622(4) 0.70200(14) 0.0350(6) Uani 1 1 d . . .
H16C H 0.3919 0.2327 0.7175 0.042 Uiso 1 1 calc R . .
H16D H 0.4260 0.2947 0.6791 0.042 Uiso 1 1 calc R . .
C17 C 0.43542(12) 0.4962(6) 0.76719(18) 0.0677(10) Uani 1 1 d . . .
H17C H 0.4157 0.5780 0.7876 0.081 Uiso 1 1 calc R . .
H17D H 0.4530 0.6139 0.7530 0.081 Uiso 1 1 calc R . .
C18 C 0.46810(14) 0.3381(7) 0.8244(2) 0.0890(14) Uani 1 1 d . . .
H18D H 0.4508 0.2327 0.8424 0.134 Uiso 1 1 calc R . .
H18E H 0.4886 0.4317 0.8643 0.134 Uiso 1 1 calc R . .
H18F H 0.4860 0.2481 0.8033 0.134 Uiso 1 1 calc R . .
N1 N 0.34319(6) 0.3773(3) 0.57936(10) 0.0214(4) Uani 1 1 d D . .
H1' H 0.3631(16) 0.327(10) 0.564(3) 0.026 Uiso 0.40(4) 1 d PD A 2
O1 O 0.40572(6) 0.2861(3) 0.52747(10) 0.0352(5) Uani 1 1 d D . .
H1 H 0.3843(12) 0.304(8) 0.544(2) 0.042 Uiso 0.60(4) 1 d PD A 1
O2 O 0.41913(6) -0.0464(3) 0.58905(10) 0.0388(5) Uani 1 1 d . . .
O3 O 0.29456(5) 0.8154(3) 0.43782(8) 0.0271(4) Uani 1 1 d . . .
O4 O 0.26154(5) 0.3483(3) 0.61066(9) 0.0265(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 C2 1.383(3) . ?
C1 C3 1.388(3) . ?
C1 C4 1.492(3) . ?
C2 C3 1.394(3) 5_656 ?
C2 H2 0.9500 . ?
C3 C2 1.394(3) 5_656 ?
C3 H3 0.9500 . ?
C4 O2 1.221(3) . ?
C4 O1 1.315(3) . ?
C5 O3 1.374(3) . ?
C5 C10 1.384(3) . ?
C5 C6 1.406(3) . ?
C6 C7 1.378(3) . ?
C6 O4 1.381(3) 7_566 ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O3 1.439(3) . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.484(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.475(3) . ?
C13 C14 1.522(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.430(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N1 1.483(3) . ?
C15 C16 1.517(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.498(4) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C17 C18 1.525(5) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
N1 H1' 0.86(2) . ?
O1 H1 0.871(19) . ?
O4 C6 1.381(3) 7_566 ?

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
C2 C1 C3 119.3(2) . . ?
C2 C1 C4 122.2(2) . . ?
C3 C1 C4 118.4(2) . . ?
C1 C2 C3 120.1(2) . 5_656 ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 5_656 . ?
C1 C3 C2 120.6(2) . 5_656 ?
C1 C3 H3 119.7 . . ?
C2 C3 H3 119.7 5_656 . ?
O2 C4 O1 123.7(2) . . ?
O2 C4 C1 121.9(2) . . ?
O1 C4 C1 114.4(2) . . ?
O3 C5 C10 125.1(2) . . ?
O3 C5 C6 115.06(19) . . ?
C10 C5 C6 119.8(2) . . ?
C7 C6 O4 125.2(2) . 7_566 ?
C7 C6 C5 120.0(2) . . ?
O4 C6 C5 114.72(19) 7_566 . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 119.7(2) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O3 C11 C12 104.25(17) . . ?
O3 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
O3 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N1 C12 C11 111.98(17) . . ?
N1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 117.48(19) . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13B 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
O4 C14 C13 108.08(18) . . ?
O4 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O4 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N1 C15 C16 113.91(19) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.9(2) . . ?
C17 C16 H16C 108.8 . . ?
C15 C16 H16C 108.8 . . ?
C17 C16 H16D 108.8 . . ?
C15 C16 H16D 108.8 . . ?
H16C C16 H16D 107.7 . . ?
C16 C17 C18 111.3(3) . . ?
C16 C17 H17C 109.4 . . ?
C18 C17 H17C 109.4 . . ?
C16 C17 H17D 109.4 . . ?
C18 C17 H17D 109.4 . . ?
H17C C17 H17D 108.0 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C13 N1 C15 113.93(18) . . ?
C13 N1 C12 112.27(17) . . ?
C15 N1 C12 111.22(17) . . ?
C13 N1 H1' 102(4) . . ?
C15 N1 H1' 105(4) . . ?
C12 N1 H1' 112(4) . . ?
C4 O1 H1 111(3) . . ?
C5 O3 C11 117.75(17) . . ?
C6 O4 C14 117.39(17) 7_566 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1048853'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38.84 N2 O6, C8 H5.16 O4, 0.188(H2 O)'
_chemical_formula_sum            'C34 H44.38 N2 O10.19'
_chemical_formula_weight         644.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc  '

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

_cell_length_a                   31.427(4)
_cell_length_b                   5.8115(8)
_cell_length_c                   19.863(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.729(4)
_cell_angle_gamma                90.00
_cell_volume                     3295.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1332
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      23.63

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7854
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.33
_reflns_number_total             2938
_reflns_number_gt                1640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0365P)²+1.0950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2938
_refine_ls_number_parameters     246
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O6 O 0.0000 0.326(4) 0.7500 0.097(11) Uiso 0.188(10) 2 d SP . .
H6A H 0.0207 0.4000 0.7866 0.117 Uiso 0.188(10) 1 d PR . .
C1 C 0.03311(8) 0.5555(5) 0.97339(14) 0.0218(6) Uani 1 1 d . . .
C2 C 0.01008(9) 0.3448(5) 0.95570(15) 0.0289(7) Uani 1 1 d . . .
H2 H 0.0171 0.2382 0.9256 0.035 Uiso 1 1 calc R . .
C3 C 0.02336(9) 0.7098(5) 1.01777(14) 0.0273(7) Uani 1 1 d . . .
H3 H 0.0394 0.8530 1.0303 0.033 Uiso 1 1 calc R . .
C4 C 0.06749(9) 0.6139(5) 0.94099(15) 0.0259(7) Uani 1 1 d . . .
C5 C 0.19736(8) 1.4766(5) 1.10838(13) 0.0221(6) Uani 1 1 d . . .
C6 C 0.23072(8) 1.6516(5) 1.13869(13) 0.0206(6) Uani 1 1 d . . .
C7 C 0.22635(9) 1.8091(5) 1.18727(14) 0.0268(7) Uani 1 1 d . . .
H7 H 0.2495 1.9247 1.2088 0.032 Uiso 1 1 calc R . .
C8 C 0.18780(9) 1.7982(5) 1.20474(15) 0.0322(7) Uani 1 1 d . . .
H8 H 0.1844 1.9079 1.2376 0.039 Uiso 1 1 calc R . .
C9 C 0.15473(9) 1.6293(5) 1.17451(15) 0.0329(7) Uani 1 1 d . . .
H9 H 0.1284 1.6238 1.1864 0.039 Uiso 1 1 calc R . .
C10 C 0.15926(9) 1.4654(5) 1.12641(14) 0.0303(7) Uani 1 1 d . . .
H10 H 0.1365 1.3474 1.1063 0.036 Uiso 1 1 calc R . .
C11 C 0.16961(8) 1.1661(5) 1.02091(14) 0.0252(7) Uani 1 1 d . . .
H11A H 0.1404 1.2479 0.9893 0.030 Uiso 1 1 calc R . .
H11B H 0.1630 1.0609 1.0545 0.030 Uiso 1 1 calc R . .
C12 C 0.18909(8) 1.0347(5) 0.97401(13) 0.0243(6) Uani 1 1 d . B .
H12A H 0.2039 1.1438 0.9521 0.029 Uiso 1 1 calc R . .
H12B H 0.2134 0.9258 1.0058 0.029 Uiso 1 1 calc R . .
C13 C 0.16745(8) 0.6824(5) 0.89614(14) 0.0243(6) Uani 1 1 d . B .
H13A H 0.1394 0.5866 0.8687 0.029 Uiso 1 1 calc R . .
H13B H 0.1859 0.6030 0.9436 0.029 Uiso 1 1 calc R . .
C14 C 0.19665(8) 0.6873(5) 0.85183(14) 0.0237(6) Uani 1 1 d . . .
H14A H 0.2093 0.5320 0.8507 0.028 Uiso 1 1 calc R . .
H14B H 0.1771 0.7352 0.8002 0.028 Uiso 1 1 calc R . .
N1 N 0.15122(7) 0.9049(4) 0.91357(11) 0.0203(5) Uani 1 1 d D . .
H1B H 0.1316(17) 0.871(11) 0.933(3) 0.024 Uiso 0.42(4) 1 d PD A 4
O1 O 0.08963(6) 0.8072(4) 0.96376(11) 0.0322(5) Uani 1 1 d D . .
H1A H 0.1091(14) 0.815(9) 0.943(2) 0.039 Uiso 0.58(4) 1 d PD A 3
O2 O 0.07237(6) 0.4854(4) 0.89593(11) 0.0414(6) Uani 1 1 d . . .
O3 O 0.20592(5) 1.3259(3) 1.06219(9) 0.0269(5) Uani 1 1 d . . .
O4 O 0.23432(6) 0.8472(3) 0.88611(9) 0.0249(5) Uani 1 1 d . . .
C15 C 0.12663(9) 1.0593(5) 0.84905(13) 0.0274(6) Uani 0.77(2) 1 d PDU B 1
H15A H 0.1491 1.1020 0.8280 0.033 Uiso 0.77(2) 1 calc PR B 1
H15B H 0.1182 1.2024 0.8676 0.033 Uiso 0.77(2) 1 calc PR B 1
C16 C 0.0833(2) 0.9681(16) 0.7874(5) 0.0335(18) Uani 0.77(2) 1 d PDU B 1
H16A H 0.0655 0.8739 0.8084 0.040 Uiso 0.77(2) 1 calc PR B 1
H16B H 0.0631 1.0983 0.7602 0.040 Uiso 0.77(2) 1 calc PR B 1
O5 O 0.0942(2) 0.8337(15) 0.7382(4) 0.0431(16) Uani 0.77(2) 1 d PDU B 1
C17 C 0.0537(2) 0.7524(19) 0.6777(5) 0.063(3) Uani 0.77(2) 1 d PDU B 1
H17A H 0.0629 0.6778 0.6416 0.095 Uiso 0.77(2) 1 calc PR B 1
H17B H 0.0328 0.8819 0.6541 0.095 Uiso 0.77(2) 1 calc PR B 1
H17C H 0.0374 0.6411 0.6956 0.095 Uiso 0.77(2) 1 calc PR B 1
C15' C 0.12663(9) 1.0593(5) 0.84905(13) 0.0274(6) Uani 0.23(2) 1 d PDU B 2
H15C H 0.1464 1.0846 0.8219 0.033 Uiso 0.23(2) 1 calc PR B 2
H15D H 0.1206 1.2104 0.8665 0.033 Uiso 0.23(2) 1 calc PR B 2
C16' C 0.0799(7) 0.947(5) 0.7973(15) 0.033(3) Uani 0.23(2) 1 d PDU B 2
H16C H 0.0644 0.8790 0.8270 0.039 Uiso 0.23(2) 1 calc PR B 2
H16D H 0.0587 1.0648 0.7640 0.039 Uiso 0.23(2) 1 calc PR B 2
O5' O 0.0892(6) 0.773(3) 0.7547(10) 0.040(3) Uani 0.23(2) 1 d PDU B 2
C17' C 0.0465(8) 0.678(5) 0.7022(16) 0.066(6) Uani 0.23(2) 1 d PDU B 2
H17D H 0.0529 0.5336 0.6829 0.099 Uiso 0.23(2) 1 calc PR B 2
H17E H 0.0317 0.7873 0.6613 0.099 Uiso 0.23(2) 1 calc PR B 2
H17F H 0.0254 0.6491 0.7262 0.099 Uiso 0.23(2) 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
O6 H6A 0.8614 . ?
C1 C3 1.379(4) . ?
C1 C2 1.391(4) . ?
C1 C4 1.510(3) . ?
C2 C3 1.395(3) 5_567 ?
C2 H2 0.9500 . ?
C3 C2 1.395(3) 5_567 ?
C3 H3 0.9500 . ?
C4 O2 1.224(3) . ?
C4 O1 1.299(3) . ?
C5 O3 1.374(3) . ?
C5 C10 1.387(3) . ?
C5 C6 1.403(4) . ?
C6 C7 1.378(4) . ?
C6 O4 1.379(3) 7_577 ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O3 1.433(3) . ?
C11 C12 1.518(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.494(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.483(3) . ?
C13 C14 1.515(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.433(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N1 C15 1.489(3) . ?
N1 H1B 0.87(2) . ?
O1 H1A 0.866(19) . ?
O4 C6 1.379(3) 7_577 ?
C15 C16 1.497(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O5 1.401(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O5 C17 1.417(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16' O5' 1.426(14) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
O5' C17' 1.421(13) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?

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
C3 C1 C2 120.2(2) . . ?
C3 C1 C4 121.1(3) . . ?
C2 C1 C4 118.7(2) . . ?
C1 C2 C3 120.0(3) . 5_567 ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 5_567 . ?
C1 C3 C2 119.8(3) . 5_567 ?
C1 C3 H3 120.1 . . ?
C2 C3 H3 120.1 5_567 . ?
O2 C4 O1 124.7(2) . . ?
O2 C4 C1 120.4(3) . . ?
O1 C4 C1 114.9(2) . . ?
O3 C5 C10 125.0(2) . . ?
O3 C5 C6 115.4(2) . . ?
C10 C5 C6 119.6(2) . . ?
C7 C6 O4 125.0(2) . 7_577 ?
C7 C6 C5 120.4(2) . . ?
O4 C6 C5 114.5(2) 7_577 . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.3(3) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O3 C11 C12 104.37(19) . . ?
O3 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
O3 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N1 C12 C11 110.92(19) . . ?
N1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 118.0(2) . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
O4 C14 C13 108.49(19) . . ?
O4 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O4 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C13 N1 C15 115.5(2) . . ?
C13 N1 C12 113.1(2) . . ?
C15 N1 C12 109.9(2) . . ?
C13 N1 H1B 106(4) . . ?
C15 N1 H1B 108(4) . . ?
C12 N1 H1B 104(4) . . ?
C4 O1 H1A 105(4) . . ?
C5 O3 C11 117.62(19) . . ?
C6 O4 C14 117.17(19) 7_577 . ?
N1 C15 C16 117.2(5) . . ?
N1 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
N1 C15 H15B 108.0 . . ?
C16 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
O5 C16 C15 111.4(5) . . ?
O5 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
O5 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 O5 C17 112.5(4) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5' C16' H16C 109.9 . . ?
O5' C16' H16D 109.9 . . ?
H16C C16' H16D 108.3 . . ?
C17' O5' C16' 110.2(13) . . ?
O5' C17' H17D 109.5 . . ?
O5' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
O5' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1048854'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42.86 N2 O6, C8 H5.14 O4'
_chemical_formula_sum            'C36 H48 N2 O10'
_chemical_formula_weight         668.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.7584(5)
_cell_length_b                   10.5829(9)
_cell_length_c                   14.5837(13)
_cell_angle_alpha                103.242(3)
_cell_angle_beta                 95.682(3)
_cell_angle_gamma                100.938(3)
_cell_volume                     839.90(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1435
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      24.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9895
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6796
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.41
_reflns_number_total             2988
_reflns_number_gt                1771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2988
_refine_ls_number_parameters     225
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5077(4) 0.3832(2) 0.93399(17) 0.0215(6) Uani 1 1 d . . .
C2 C 0.3123(4) 0.3912(2) 0.98224(19) 0.0306(6) Uani 1 1 d . . .
H2 H 0.1823 0.3164 0.9700 0.037 Uiso 1 1 calc R . .
C3 C 0.6939(4) 0.4927(2) 0.95207(19) 0.0286(6) Uani 1 1 d . . .
H3 H 0.8277 0.4885 0.9192 0.034 Uiso 1 1 calc R . .
C4 C 0.5107(4) 0.2532(2) 0.86501(18) 0.0238(6) Uani 1 1 d . . .
C5 C 1.3496(4) 0.3155(2) 0.60488(17) 0.0226(6) Uani 1 1 d . . .
C6 C 1.5106(4) 0.3070(2) 0.53909(18) 0.0236(6) Uani 1 1 d . . .
C7 C 1.7024(4) 0.4119(2) 0.54890(19) 0.0306(6) Uani 1 1 d . . .
H7 H 1.8107 0.4078 0.5038 0.037 Uiso 1 1 calc R . .
C8 C 1.7372(5) 0.5241(3) 0.6252(2) 0.0358(7) Uani 1 1 d . . .
H8 H 1.8698 0.5961 0.6318 0.043 Uiso 1 1 calc R . .
C9 C 1.5817(4) 0.5313(2) 0.6905(2) 0.0329(7) Uani 1 1 d . . .
H9 H 1.6074 0.6075 0.7426 0.039 Uiso 1 1 calc R . .
C10 C 1.3858(4) 0.4266(2) 0.68012(19) 0.0299(6) Uani 1 1 d . . .
H10 H 1.2769 0.4316 0.7250 0.036 Uiso 1 1 calc R . .
C11 C 1.0151(4) 0.1991(2) 0.66100(18) 0.0238(6) Uani 1 1 d . . .
H11A H 0.9340 0.2745 0.6730 0.029 Uiso 1 1 calc R . .
H11B H 1.1122 0.1996 0.7211 0.029 Uiso 1 1 calc R . .
C12 C 0.8342(4) 0.0678(2) 0.62217(18) 0.0247(6) Uani 1 1 d . . .
H12A H 0.7223 0.0746 0.5683 0.030 Uiso 1 1 calc R . .
H12B H 0.9184 -0.0036 0.5980 0.030 Uiso 1 1 calc R . .
C13 C 0.4415(4) -0.0333(2) 0.65948(19) 0.0259(6) Uani 1 1 d . . .
H13A H 0.3793 0.0185 0.6179 0.031 Uiso 1 1 calc R . .
H13B H 0.3498 -0.0272 0.7137 0.031 Uiso 1 1 calc R . .
C14 C 0.3881(4) -0.1772(2) 0.60366(18) 0.0258(6) Uani 1 1 d . . .
H14A H 0.4217 -0.2341 0.6463 0.031 Uiso 1 1 calc R . .
H14B H 0.2173 -0.2062 0.5753 0.031 Uiso 1 1 calc R . .
C15 C 0.8258(4) -0.0400(2) 0.75389(18) 0.0270(6) Uani 1 1 d . . .
H15A H 0.9956 0.0076 0.7711 0.032 Uiso 1 1 calc R . .
H15B H 0.8205 -0.1295 0.7130 0.032 Uiso 1 1 calc R . .
C16 C 0.7278(4) -0.0558(2) 0.84369(19) 0.0306(6) Uani 1 1 d . . .
H16A H 0.8508 -0.0755 0.8875 0.037 Uiso 1 1 calc R . .
H16B H 0.6865 0.0282 0.8761 0.037 Uiso 1 1 calc R . .
C17 C 0.3934(5) -0.1628(3) 0.8998(2) 0.0374(7) Uani 1 1 d . . .
H17A H 0.3308 -0.0810 0.9168 0.045 Uiso 1 1 calc R . .
H17B H 0.5009 -0.1671 0.9559 0.045 Uiso 1 1 calc R . .
C18 C 0.1909(5) -0.2828(3) 0.8716(2) 0.0481(8) Uani 1 1 d . . .
H18A H 0.0944 -0.2821 0.8126 0.072 Uiso 1 1 calc R . .
H18B H 0.0909 -0.2811 0.9223 0.072 Uiso 1 1 calc R . .
H18C H 0.2549 -0.3635 0.8616 0.072 Uiso 1 1 calc R . .
N1 N 0.6964(3) 0.0329(2) 0.69806(15) 0.0220(5) Uani 1 1 d D . .
H1A H 0.683(10) 0.105(3) 0.738(3) 0.026 Uiso 0.43(4) 1 d PD A 1
O1 O 0.3514(3) 0.15468(16) 0.85616(13) 0.0320(5) Uani 1 1 d . . .
O2 O 0.6936(3) 0.25600(17) 0.81966(14) 0.0333(5) Uani 1 1 d D . .
H2A H 0.688(9) 0.182(3) 0.780(3) 0.040 Uiso 0.57(4) 1 d PD A 2
O3 O 1.1610(3) 0.20690(15) 0.58776(12) 0.0273(4) Uani 1 1 d . . .
O4 O 0.5363(3) -0.18934(16) 0.52994(12) 0.0290(4) Uani 1 1 d . . .
O5 O 0.5209(3) -0.16082(16) 0.82145(12) 0.0344(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 C3 1.377(3) . ?
C1 C2 1.391(3) . ?
C1 C4 1.511(3) . ?
C2 C3 1.383(3) 2_667 ?
C2 H2 0.9500 . ?
C3 C2 1.383(3) 2_667 ?
C3 H3 0.9500 . ?
C4 O1 1.224(3) . ?
C4 O2 1.297(3) . ?
C5 C10 1.378(3) . ?
C5 O3 1.380(2) . ?
C5 C6 1.399(3) . ?
C6 O4 1.372(3) 2_756 ?
C6 C7 1.380(3) . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O3 1.430(3) . ?
C11 C12 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.496(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.493(3) . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.435(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N1 1.483(3) . ?
C15 C16 1.507(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O5 1.419(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O5 1.420(3) . ?
C17 C18 1.498(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 H1A 0.87(2) . ?
O2 H2A 0.85(2) . ?
O4 C6 1.372(3) 2_756 ?

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
C3 C1 C2 119.1(2) . . ?
C3 C1 C4 122.2(2) . . ?
C2 C1 C4 118.7(2) . . ?
C3 C2 C1 120.4(2) 2_667 . ?
C3 C2 H2 119.8 2_667 . ?
C1 C2 H2 119.8 . . ?
C1 C3 C2 120.5(2) . 2_667 ?
C1 C3 H3 119.7 . . ?
C2 C3 H3 119.7 2_667 . ?
O1 C4 O2 124.6(2) . . ?
O1 C4 C1 120.6(2) . . ?
O2 C4 C1 114.8(2) . . ?
C10 C5 O3 124.8(2) . . ?
C10 C5 C6 120.2(2) . . ?
O3 C5 C6 115.1(2) . . ?
O4 C6 C7 125.4(2) 2_756 . ?
O4 C6 C5 115.1(2) 2_756 . ?
C7 C6 C5 119.5(2) . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 120.1(2) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
O3 C11 C12 104.38(19) . . ?
O3 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
O3 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N1 C12 C11 110.7(2) . . ?
N1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C13 C14 117.7(2) . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13B 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
O4 C14 C13 108.42(18) . . ?
O4 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O4 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N1 C15 C16 114.52(19) . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
O5 C16 C15 110.1(2) . . ?
O5 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O5 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
O5 C17 C18 108.2(2) . . ?
O5 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O5 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 N1 C13 115.00(18) . . ?
C15 N1 C12 110.51(18) . . ?
C13 N1 C12 112.05(19) . . ?
C15 N1 H1A 107(4) . . ?
C13 N1 H1A 102(4) . . ?
C12 N1 H1A 110(4) . . ?
C4 O2 H2A 113(3) . . ?
C5 O3 C11 117.49(18) . . ?
C6 O4 C14 118.10(17) 2_756 . ?
C16 O5 C17 112.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1048855'
_audit_update_record             
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 N2 O4, C8 H6 O4'
_chemical_formula_sum            'C34 H40 N2 O8'
_chemical_formula_weight         604.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_Hall  '-C 2yc  '

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

_cell_length_a                   31.022(6)
_cell_length_b                   5.8603(15)
_cell_length_c                   19.725(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.646(6)
_cell_angle_gamma                90.00
_cell_volume                     3146.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1682
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      23.06

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10964
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.39
_reflns_number_total             2841
_reflns_number_gt                1743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2841
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.46987(10) 0.9458(6) 0.03155(17) 0.0216(7) Uani 1 1 d . . .
C2 C 0.49440(11) 1.1532(6) 0.04872(18) 0.0261(8) Uani 1 1 d . . .
H2 H 0.4904 1.2581 0.0820 0.031 Uiso 1 1 calc R . .
C3 C 0.47538(11) 0.7922(6) -0.01769(18) 0.0256(8) Uani 1 1 d . . .
H3 H 0.4584 0.6505 -0.0298 0.031 Uiso 1 1 calc R . .
C4 C 0.43774(11) 0.8907(6) 0.06658(18) 0.0223(7) Uani 1 1 d . . .
C5 C 0.23001(10) 0.6493(5) 0.13672(16) 0.0182(7) Uani 1 1 d . . .
C6 C 0.19563(10) 0.4722(5) 0.10337(15) 0.0180(7) Uani 1 1 d . . .
C7 C 0.15671(11) 0.4573(6) 0.11898(16) 0.0233(7) Uani 1 1 d . . .
H7 H 0.1331 0.3392 0.0963 0.028 Uiso 1 1 calc R . .
C8 C 0.15232(11) 0.6153(6) 0.16787(17) 0.0256(8) Uani 1 1 d . . .
H8 H 0.1254 0.6063 0.1780 0.031 Uiso 1 1 calc R . .
C9 C 0.18673(11) 0.7842(6) 0.20150(17) 0.0255(8) Uani 1 1 d . . .
H9 H 0.1836 0.8901 0.2354 0.031 Uiso 1 1 calc R . .
C10 C 0.22602(11) 0.8021(5) 0.18660(17) 0.0223(7) Uani 1 1 d . . .
H10 H 0.2499 0.9184 0.2105 0.027 Uiso 1 1 calc R . .
C11 C 0.30436(11) 0.8193(5) 0.15075(17) 0.0220(7) Uani 1 1 d . . .
H11A H 0.3259 0.7779 0.2055 0.026 Uiso 1 1 calc R . .
H11B H 0.2902 0.9720 0.1490 0.026 Uiso 1 1 calc R . .
C12 C 0.33371(11) 0.8232(5) 0.10773(18) 0.0219(7) Uani 1 1 d . . .
H12A H 0.3127 0.8911 0.0562 0.026 Uiso 1 1 calc R . .
H12B H 0.3619 0.9274 0.1357 0.026 Uiso 1 1 calc R . .
C13 C 0.31423(10) 0.4611(5) 0.03538(16) 0.0198(7) Uani 1 1 d . . .
H13A H 0.2862 0.5587 0.0008 0.024 Uiso 1 1 calc R . .
H13B H 0.3022 0.3487 0.0599 0.024 Uiso 1 1 calc R . .
C14 C 0.33360(11) 0.3359(5) -0.01196(17) 0.0212(7) Uani 1 1 d . . .
H14A H 0.3391 0.4431 -0.0459 0.025 Uiso 1 1 calc R . .
H14B H 0.3649 0.2571 0.0221 0.025 Uiso 1 1 calc R . .
C15 C 0.38160(11) 0.4724(6) 0.16887(16) 0.0239(8) Uani 1 1 d . . .
H15A H 0.3591 0.4212 0.1883 0.029 Uiso 1 1 calc R . .
H15B H 0.3955 0.3348 0.1574 0.029 Uiso 1 1 calc R . .
C16 C 0.42224(12) 0.6073(7) 0.23013(19) 0.0373(9) Uani 1 1 d . . .
H16 H 0.4443 0.6831 0.2170 0.045 Uiso 1 1 calc R . .
C17 C 0.42961(15) 0.6285(8) 0.3010(2) 0.0551(12) Uani 1 1 d . . .
H17A H 0.4082 0.5549 0.3161 0.066 Uiso 1 1 calc R . .
H17B H 0.4563 0.7174 0.3374 0.066 Uiso 1 1 calc R . .
N1 N 0.35303(8) 0.6049(4) 0.09611(13) 0.0182(6) Uani 1 1 d . . .
O1 O 0.41598(8) 0.6913(4) 0.04637(13) 0.0313(6) Uani 1 1 d . . .
H1 H 0.3955(13) 0.667(6) 0.0638(19) 0.038 Uiso 1 1 d . . .
O2 O 0.43259(8) 1.0229(4) 0.10998(13) 0.0325(6) Uani 1 1 d . . .
O3 O 0.26588(7) 0.6540(4) 0.11447(11) 0.0215(5) Uani 1 1 d . . .
O4 O 0.29578(7) 0.1743(4) -0.05689(11) 0.0233(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 C2 1.387(4) . ?
C1 C3 1.394(4) . ?
C1 C4 1.495(4) . ?
C2 C3 1.381(4) 5_675 ?
C2 H2 0.9500 . ?
C3 C2 1.381(4) 5_675 ?
C3 H3 0.9500 . ?
C4 O2 1.221(4) . ?
C4 O1 1.312(4) . ?
C5 O3 1.378(3) . ?
C5 C10 1.379(4) . ?
C5 C6 1.405(4) . ?
C6 O4 1.372(3) 7 ?
C6 C7 1.384(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O3 1.434(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.477(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.487(4) . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O4 1.436(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.488(4) . ?
C15 N1 1.493(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.310(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
O1 H1 0.87(4) . ?
O4 C6 1.372(3) 7 ?

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
C2 C1 C3 120.0(3) . . ?
C2 C1 C4 119.1(3) . . ?
C3 C1 C4 120.9(3) . . ?
C3 C2 C1 120.3(3) 5_675 . ?
C3 C2 H2 119.9 5_675 . ?
C1 C2 H2 119.9 . . ?
C2 C3 C1 119.7(3) 5_675 . ?
C2 C3 H3 120.2 5_675 . ?
C1 C3 H3 120.2 . . ?
O2 C4 O1 123.8(3) . . ?
O2 C4 C1 121.8(3) . . ?
O1 C4 C1 114.3(3) . . ?
O3 C5 C10 125.2(3) . . ?
O3 C5 C6 114.4(3) . . ?
C10 C5 C6 120.4(3) . . ?
O4 C6 C7 125.3(3) 7 . ?
O4 C6 C5 115.3(2) 7 . ?
C7 C6 C5 119.3(3) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.4(3) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O3 C11 C12 108.1(2) . . ?
O3 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
O3 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N1 C12 C11 118.2(3) . . ?
N1 C12 H12A 107.8 . . ?
C11 C12 H12A 107.8 . . ?
N1 C12 H12B 107.8 . . ?
C11 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
N1 C13 C14 111.3(2) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O4 C14 C13 104.5(2) . . ?
O4 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
O4 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 N1 112.7(3) . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 124.3(3) . . ?
C17 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C12 N1 C13 112.6(2) . . ?
C12 N1 C15 113.5(2) . . ?
C13 N1 C15 111.0(2) . . ?
C4 O1 H1 113(2) . . ?
C5 O3 C11 117.4(2) . . ?
C6 O4 C14 117.5(2) 7 . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.173
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1058279'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 N2 O4'
_chemical_formula_sum            'C28 H42 N2 O4'
_chemical_formula_weight         470.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn  '

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

_cell_length_a                   16.1140(18)
_cell_length_b                   4.7953(5)
_cell_length_c                   17.101(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.747(4)
_cell_angle_gamma                90.00
_cell_volume                     1309.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1311
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      24.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6253
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         25.04
_reflns_number_total             2273
_reflns_number_gt                1324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2273
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.73267(16) 0.0362(6) 0.57273(15) 0.0239(7) Uani 1 1 d . . .
C2 C 0.68968(16) -0.1453(6) 0.61730(16) 0.0240(7) Uani 1 1 d . . .
C3 C 0.73349(18) -0.3291(6) 0.66935(16) 0.0283(7) Uani 1 1 d . . .
H3 H 0.7043 -0.4528 0.6994 0.034 Uiso 1 1 calc R . .
C4 C 0.82077(18) -0.3330(6) 0.67775(17) 0.0326(7) Uani 1 1 d . . .
H4 H 0.8511 -0.4590 0.7138 0.039 Uiso 1 1 calc R . .
C5 C 0.86291(18) -0.1552(6) 0.63411(17) 0.0320(7) Uani 1 1 d . . .
H5 H 0.9224 -0.1590 0.6399 0.038 Uiso 1 1 calc R . .
C6 C 0.81893(17) 0.0310(6) 0.58126(16) 0.0295(7) Uani 1 1 d . . .
H6 H 0.8484 0.1539 0.5512 0.035 Uiso 1 1 calc R . .
C7 C 0.72162(17) 0.3866(6) 0.47165(16) 0.0275(7) Uani 1 1 d . . .
H7A H 0.7504 0.2749 0.4347 0.033 Uiso 1 1 calc R . .
H7B H 0.7637 0.5054 0.5034 0.033 Uiso 1 1 calc R . .
C8 C 0.65410(17) 0.5670(6) 0.42599(16) 0.0291(7) Uani 1 1 d . . .
H8A H 0.6208 0.6512 0.4645 0.035 Uiso 1 1 calc R . .
H8B H 0.6823 0.7218 0.4017 0.035 Uiso 1 1 calc R . .
C9 C 0.53541(18) 0.2450(6) 0.39238(18) 0.0329(7) Uani 1 1 d . . .
H9A H 0.5443 0.2436 0.4508 0.039 Uiso 1 1 calc R . .
H9B H 0.5454 0.0538 0.3739 0.039 Uiso 1 1 calc R . .
C10 C 0.44577(17) 0.3275(6) 0.36383(17) 0.0297(7) Uani 1 1 d . . .
H10A H 0.4336 0.5158 0.3831 0.036 Uiso 1 1 calc R . .
H10B H 0.4350 0.3267 0.3055 0.036 Uiso 1 1 calc R . .
C11 C 0.63681(19) 0.3266(7) 0.29972(17) 0.0384(8) Uani 1 1 d . . .
H11A H 0.6614 0.1425 0.3155 0.046 Uiso 1 1 calc R . .
H11B H 0.6833 0.4530 0.2912 0.046 Uiso 1 1 calc R . .
C12 C 0.5796(2) 0.2947(8) 0.22333(18) 0.0478(9) Uani 1 1 d . . .
H12A H 0.5506 0.4741 0.2103 0.057 Uiso 1 1 calc R . .
H12B H 0.5364 0.1534 0.2304 0.057 Uiso 1 1 calc R . .
C13 C 0.6242(2) 0.2085(9) 0.15483(19) 0.0567(11) Uani 1 1 d . . .
H13A H 0.6665 0.3516 0.1467 0.068 Uiso 1 1 calc R . .
H13B H 0.6540 0.0306 0.1680 0.068 Uiso 1 1 calc R . .
C14 C 0.5649(2) 0.1724(9) 0.0791(2) 0.0705(12) Uani 1 1 d . . .
H14A H 0.5240 0.0265 0.0862 0.106 Uiso 1 1 calc R . .
H14B H 0.5968 0.1189 0.0365 0.106 Uiso 1 1 calc R . .
H14C H 0.5356 0.3485 0.0655 0.106 Uiso 1 1 calc R . .
N1 N 0.59563(14) 0.4359(5) 0.36386(13) 0.0289(6) Uani 1 1 d . . .
O1 O 0.68238(11) 0.2075(4) 0.52195(11) 0.0289(5) Uani 1 1 d . . .
O2 O 0.39590(11) 0.1215(4) 0.39605(11) 0.0302(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1 O1 1.377(3) . ?
C1 C6 1.378(4) . ?
C1 C2 1.400(4) . ?
C2 O2 1.372(3) 3_656 ?
C2 C3 1.378(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.423(3) . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.464(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.465(3) . ?
C9 C10 1.514(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O2 1.430(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.454(4) . ?
C11 C12 1.502(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O2 C2 1.372(3) 3_656 ?

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
O1 C1 C6 125.2(3) . . ?
O1 C1 C2 114.9(2) . . ?
C6 C1 C2 119.8(3) . . ?
O2 C2 C3 125.2(3) 3_656 . ?
O2 C2 C1 114.7(2) 3_656 . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 C8 108.0(2) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 C7 118.3(2) . . ?
N1 C8 H8A 107.7 . . ?
C7 C8 H8A 107.7 . . ?
N1 C8 H8B 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
N1 C9 C10 112.1(2) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C9 104.9(2) . . ?
O2 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
O2 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
N1 C11 C12 113.8(2) . . ?
N1 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 113.7(3) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 112.6(3) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 N1 C8 112.8(2) . . ?
C11 N1 C9 114.6(2) . . ?
C8 N1 C9 114.7(2) . . ?
C1 O1 C7 118.0(2) . . ?
C2 O2 C10 118.9(2) 3_656 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 1058280'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 N2 O6'
_chemical_formula_weight         502.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8922(15)
_cell_length_b                   10.102(3)
_cell_length_c                   14.454(4)
_cell_angle_alpha                81.084(5)
_cell_angle_beta                 87.770(5)
_cell_angle_gamma                84.859(5)
_cell_volume                     702.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2008
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      29.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             272
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4942
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2446
_reflns_number_gt                1871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.055(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2446
_refine_ls_number_parameters     173
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.3903(3) 0.04625(15) 0.69164(9) 0.0513(5) Uani 1 1 d . A .
O1 O 0.0702(3) 0.22485(12) 0.47914(8) 0.0571(4) Uani 1 1 d . . .
O2 O -0.2322(3) 0.22198(12) 0.34026(8) 0.0536(4) Uani 1 1 d . . .
O3 O 0.2472(4) 0.19009(19) 0.90665(10) 0.0911(6) Uani 1 1 d D . .
C1 C -0.0834(3) 0.33138(16) 0.33349(12) 0.0456(5) Uani 1 1 d . . .
C2 C -0.0832(4) 0.43474(18) 0.25936(13) 0.0553(5) Uani 1 1 d . . .
H2 H -0.1917 0.4338 0.2081 0.066 Uiso 1 1 calc R . .
C3 C 0.0795(4) 0.54103(18) 0.26092(14) 0.0615(6) Uani 1 1 d . . .
H3 H 0.0818 0.6100 0.2102 0.074 Uiso 1 1 calc R . .
C4 C 0.2350(5) 0.5438(2) 0.33665(15) 0.0644(6) Uani 1 1 d . . .
H4 H 0.3407 0.6156 0.3379 0.077 Uiso 1 1 calc R . .
C5 C 0.2365(4) 0.44035(19) 0.41169(14) 0.0588(5) Uani 1 1 d . . .
H5 H 0.3434 0.4429 0.4631 0.071 Uiso 1 1 calc R . .
C6 C 0.0804(4) 0.33365(16) 0.41055(12) 0.0466(5) Uani 1 1 d . . .
C7 C 0.2617(4) 0.20805(18) 0.55352(12) 0.0522(5) Uani 1 1 d . . .
H7A H 0.2177 0.2747 0.5946 0.063 Uiso 1 1 calc R . .
H7B H 0.4473 0.2166 0.5286 0.063 Uiso 1 1 calc R . .
C8 C 0.2332(4) 0.06885(19) 0.60522(12) 0.0568(5) Uani 1 1 d . . .
H8A H 0.0411 0.0575 0.6206 0.068 Uiso 1 1 calc R . .
H8B H 0.2997 0.0031 0.5655 0.068 Uiso 1 1 calc R . .
C9 C 0.5456(4) -0.08328(19) 0.71008(13) 0.0519(5) Uani 1 1 d . . .
H9A H 0.6714 -0.0799 0.7598 0.062 Uiso 1 1 calc R . .
H9B H 0.6562 -0.0956 0.6544 0.062 Uiso 1 1 calc R . .
C10 C -0.3897(4) 0.20698(19) 0.26250(13) 0.0513(5) Uani 1 1 d . . .
H10A H -0.2700 0.1966 0.2086 0.062 Uiso 1 1 calc R . .
H10B H -0.5169 0.2858 0.2464 0.062 Uiso 1 1 calc R . .
C11 C 0.2339(4) 0.08829(19) 0.77104(13) 0.0570(5) Uani 1 1 d . . .
H11A H 0.1511 0.0117 0.8063 0.068 Uiso 1 1 calc R A .
H11B H 0.0873 0.1553 0.7485 0.068 Uiso 1 1 calc R . .
C12 C 0.4112(5) 0.1458(3) 0.83390(15) 0.0798(7) Uani 1 1 d . A .
H12A H 0.5523 0.0779 0.8596 0.096 Uiso 1 1 calc R . .
H12B H 0.5003 0.2204 0.7987 0.096 Uiso 1 1 calc R . .
C13 C 0.4060(11) 0.2567(7) 0.9645(3) 0.1224(19) Uani 0.818(7) 1 d PD A 1
H13A H 0.4919 0.3305 0.9268 0.147 Uiso 0.818(7) 1 calc PR A 1
H13B H 0.5484 0.1942 0.9953 0.147 Uiso 0.818(7) 1 calc PR A 1
C14 C 0.2099(13) 0.3079(7) 1.0351(4) 0.146(2) Uani 0.818(7) 1 d PD A 1
H14A H 0.0735 0.3715 1.0036 0.219 Uiso 0.818(7) 1 calc PR A 1
H14B H 0.3079 0.3510 1.0767 0.219 Uiso 0.818(7) 1 calc PR A 1
H14C H 0.1223 0.2342 1.0704 0.219 Uiso 0.818(7) 1 calc PR A 1
C14' C 0.364(7) 0.353(2) 0.9931(15) 0.146(2) Uani 0.182(7) 1 d PD A 2
H14D H 0.5442 0.3741 0.9703 0.219 Uiso 0.182(7) 1 calc PR A 2
H14E H 0.3338 0.3760 1.0548 0.219 Uiso 0.182(7) 1 calc PR A 2
H14F H 0.2291 0.4022 0.9519 0.219 Uiso 0.182(7) 1 calc PR A 2
C13' C 0.341(7) 0.204(2) 0.9969(10) 0.1224(19) Uani 0.182(7) 1 d PD A 2
H13C H 0.5178 0.1538 1.0089 0.147 Uiso 0.182(7) 1 calc PR A 2
H13D H 0.2109 0.1717 1.0457 0.147 Uiso 0.182(7) 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
N1 C9 1.446(2) . ?
N1 C11 1.452(2) . ?
N1 C8 1.469(2) . ?
O1 C6 1.364(2) . ?
O1 C7 1.434(2) . ?
O2 C1 1.366(2) . ?
O2 C10 1.422(2) . ?
O3 C12 1.402(3) . ?
O3 C13' 1.430(10) . ?
O3 C13 1.440(4) . ?
C1 C2 1.375(3) . ?
C1 C6 1.401(2) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.502(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.515(3) 2_556 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C9 1.515(3) 2_556 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.494(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.493(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14' C13' 1.508(10) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?

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
C9 N1 C11 115.45(14) . . ?
C9 N1 C8 114.84(13) . . ?
C11 N1 C8 112.96(15) . . ?
C6 O1 C7 118.67(13) . . ?
C1 O2 C10 118.40(12) . . ?
C12 O3 C13' 125.5(14) . . ?
C12 O3 C13 110.7(3) . . ?
C13' O3 C13 29.8(9) . . ?
O2 C1 C2 125.76(16) . . ?
O2 C1 C6 114.68(13) . . ?
C2 C1 C6 119.56(16) . . ?
C1 C2 C3 120.15(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.05(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.32(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.32(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O1 C6 C5 125.60(17) . . ?
O1 C6 C1 114.81(14) . . ?
C5 C6 C1 119.59(16) . . ?
O1 C7 C8 105.16(13) . . ?
O1 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N1 C8 C7 110.43(14) . . ?
N1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C10 118.27(14) . 2_556 ?
N1 C9 H9A 107.7 . . ?
C10 C9 H9A 107.7 2_556 . ?
N1 C9 H9B 107.7 . . ?
C10 C9 H9B 107.7 2_556 . ?
H9A C9 H9B 107.1 . . ?
O2 C10 C9 107.80(14) . 2_556 ?
O2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 2_556 . ?
O2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 2_556 . ?
H10A C10 H10B 108.5 . . ?
N1 C11 C12 111.46(17) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 C11 108.87(19) . . ?
O3 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O3 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O3 C13 C14 106.4(4) . . ?
O3 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
O3 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O3 C13' C14' 105.1(11) . . ?
O3 C13' H13C 110.7 . . ?
C14' C13' H13C 110.7 . . ?
O3 C13' H13D 110.7 . . ?
C14' C13' H13D 110.7 . . ?
H13C C13' H13D 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_DBA18C6-5
_database_code_depnum_ccdc_archive 'CCDC 1060647'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H36 N O5), C8 H4 O4, 13(H2 O)'
_chemical_formula_sum            'C58 H102 N2 O27'
_chemical_formula_weight         1259.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9024(13)
_cell_length_b                   12.9804(16)
_cell_length_c                   31.537(4)
_cell_angle_alpha                82.392(4)
_cell_angle_beta                 85.834(4)
_cell_angle_gamma                68.262(4)
_cell_volume                     4861.4(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5611
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39452
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16713
_reflns_number_gt                7011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+4.8140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16713
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C26 C 0.2777(4) 0.7632(5) 0.23072(16) 0.0323(13) Uani 1 1 d . . .
C27 C 0.2787(5) 0.8642(5) 0.21104(18) 0.0496(17) Uani 1 1 d . . .
H27A H 0.2472 0.9288 0.2256 0.060 Uiso 1 1 calc R . .
C28 C 0.3243(5) 0.8725(5) 0.17078(18) 0.0528(18) Uani 1 1 d . . .
H28A H 0.3234 0.9430 0.1577 0.063 Uiso 1 1 calc R . .
C29 C 0.3716(4) 0.7800(5) 0.14896(17) 0.0370(14) Uani 1 1 d . . .
C30 C 0.3727(4) 0.6785(5) 0.16880(18) 0.0403(15) Uani 1 1 d . . .
H30A H 0.4060 0.6136 0.1545 0.048 Uiso 1 1 calc R . .
C31 C 0.3262(4) 0.6700(5) 0.20904(17) 0.0340(13) Uani 1 1 d . . .
H31A H 0.3274 0.5994 0.2222 0.041 Uiso 1 1 calc R . .
C32 C 0.2240(4) 0.7535(5) 0.27433(17) 0.0377(14) Uani 1 1 d . . .
C33 C 0.4213(5) 0.7893(7) 0.10445(19) 0.0483(17) Uani 1 1 d . . .
C34 C -0.0011(4) 0.6028(4) 0.47980(16) 0.0246(12) Uani 1 1 d . . .
C35 C -0.0268(4) 0.5895(4) 0.52260(16) 0.0318(13) Uani 1 1 d . . .
H35A H -0.0457 0.6515 0.5385 0.038 Uiso 1 1 calc R . .
C36 C 0.0261(4) 0.5107(4) 0.45697(15) 0.0298(13) Uani 1 1 d . . .
H36A H 0.0441 0.5175 0.4272 0.036 Uiso 1 1 calc R . .
C37 C -0.0003(4) 0.7131(5) 0.45721(18) 0.0310(13) Uani 1 1 d . . .
C1A C 0.5174(5) 0.7973(4) 0.43269(18) 0.0379(14) Uani 1 1 d . . .
C2A C 0.6312(5) 0.7315(5) 0.42937(17) 0.0355(14) Uani 1 1 d . . .
C3A C 0.6902(6) 0.6858(5) 0.46600(19) 0.0507(17) Uani 1 1 d . . .
H3AA H 0.7671 0.6405 0.4640 0.061 Uiso 1 1 calc R . .
C4A C 0.6397(7) 0.7045(7) 0.5053(2) 0.073(2) Uani 1 1 d . . .
H4AA H 0.6821 0.6732 0.5304 0.088 Uiso 1 1 calc R . .
C5A C 0.5293(8) 0.7675(6) 0.5089(2) 0.078(3) Uani 1 1 d . . .
H5AA H 0.4942 0.7794 0.5363 0.094 Uiso 1 1 calc R . .
C6A C 0.4691(6) 0.8137(5) 0.4724(2) 0.0597(19) Uani 1 1 d . . .
H6AA H 0.3921 0.8581 0.4749 0.072 Uiso 1 1 calc R . .
C7A C 0.5704(4) 1.1664(4) 0.26907(16) 0.0283(12) Uani 1 1 d . . .
C8A C 0.6811(4) 1.1203(4) 0.28102(15) 0.0256(12) Uani 1 1 d . . .
C9A C 0.7505(4) 1.1791(5) 0.26947(16) 0.0335(13) Uani 1 1 d . . .
H9AA H 0.8260 1.1489 0.2780 0.040 Uiso 1 1 calc R . .
C10A C 0.7098(5) 1.2814(5) 0.24555(18) 0.0400(14) Uani 1 1 d . . .
H10A H 0.7576 1.3220 0.2378 0.048 Uiso 1 1 calc R . .
C11A C 0.6025(5) 1.3254(5) 0.23276(18) 0.0441(15) Uani 1 1 d . . .
H11A H 0.5760 1.3953 0.2155 0.053 Uiso 1 1 calc R . .
C12A C 0.5320(4) 1.2678(5) 0.24499(16) 0.0357(14) Uani 1 1 d . . .
H12A H 0.4564 1.2991 0.2366 0.043 Uiso 1 1 calc R . .
C13A C 0.3488(4) 0.9085(5) 0.3966(2) 0.0546(19) Uani 1 1 d . . .
H13A H 0.3377 0.9699 0.4141 0.065 Uiso 1 1 calc R . .
H13B H 0.3058 0.8631 0.4103 0.065 Uiso 1 1 calc R . .
C14A C 0.3092(5) 0.9550(5) 0.3528(2) 0.0502(17) Uani 1 1 d . . .
H14A H 0.3335 0.8948 0.3339 0.060 Uiso 1 1 calc R . .
H14B H 0.2266 0.9880 0.3532 0.060 Uiso 1 1 calc R . .
C15A C 0.3364(4) 1.0715(5) 0.29212(19) 0.0413(15) Uani 1 1 d . . .
H15A H 0.2555 1.1036 0.2866 0.050 Uiso 1 1 calc R . .
H15B H 0.3705 1.0055 0.2762 0.050 Uiso 1 1 calc R . .
C16A C 0.3877(4) 1.1561(5) 0.27683(18) 0.0365(14) Uani 1 1 d . . .
H16A H 0.3720 1.1827 0.2462 0.044 Uiso 1 1 calc R . .
H16B H 0.3566 1.2209 0.2934 0.044 Uiso 1 1 calc R . .
C17A C 0.8303(4) 0.9609(4) 0.31067(16) 0.0285(13) Uani 1 1 d . . .
H17A H 0.8580 1.0052 0.3270 0.034 Uiso 1 1 calc R . .
H17B H 0.8715 0.9518 0.2828 0.034 Uiso 1 1 calc R . .
C18A C 0.8477(4) 0.8497(4) 0.33506(15) 0.0281(12) Uani 1 1 d . . .
H18A H 0.8171 0.8608 0.3645 0.034 Uiso 1 1 calc R . .
H18B H 0.9289 0.8067 0.3370 0.034 Uiso 1 1 calc R . .
C19A C 0.8245(4) 0.6668(4) 0.33809(16) 0.0295(13) Uani 1 1 d . . .
H19A H 0.9061 0.6271 0.3350 0.035 Uiso 1 1 calc R . .
H19B H 0.7874 0.6266 0.3239 0.035 Uiso 1 1 calc R . .
C20A C 0.7927(4) 0.6628(4) 0.38448(17) 0.0337(13) Uani 1 1 d . . .
H20A H 0.8135 0.5843 0.3974 0.040 Uiso 1 1 calc R . .
H20B H 0.8324 0.6990 0.3995 0.040 Uiso 1 1 calc R . .
C21A C 0.8119(4) 0.7821(4) 0.26838(15) 0.0286(13) Uani 1 1 d . . .
H21A H 0.7819 0.8603 0.2549 0.034 Uiso 1 1 calc R . .
H21B H 0.7680 0.7422 0.2581 0.034 Uiso 1 1 calc R . .
C22A C 0.9319(4) 0.7290(4) 0.25355(16) 0.0330(13) Uani 1 1 d . . .
H22A H 0.9616 0.6492 0.2651 0.040 Uiso 1 1 calc R . .
H22B H 0.9776 0.7662 0.2644 0.040 Uiso 1 1 calc R . .
C23A C 0.9389(4) 0.7401(4) 0.20508(16) 0.0328(13) Uani 1 1 d . . .
H23A H 0.8907 0.7052 0.1946 0.039 Uiso 1 1 calc R . .
H23B H 0.9100 0.8202 0.1939 0.039 Uiso 1 1 calc R . .
C24A C 1.0561(4) 0.6862(6) 0.18795(17) 0.0528(18) Uani 1 1 d . . .
H24A H 1.1040 0.7214 0.1985 0.063 Uiso 1 1 calc R . .
H24B H 1.0849 0.6063 0.1994 0.063 Uiso 1 1 calc R . .
C25A C 1.0657(5) 0.6953(6) 0.14010(18) 0.0612(19) Uani 1 1 d . . .
H25A H 1.1438 0.6582 0.1313 0.092 Uiso 1 1 calc R . .
H25B H 1.0398 0.7742 0.1284 0.092 Uiso 1 1 calc R . .
H25C H 1.0198 0.6594 0.1293 0.092 Uiso 1 1 calc R . .
C1B C 0.8313(4) 0.4970(4) 0.23668(17) 0.0329(13) Uani 1 1 d . . .
C2B C 0.7164(4) 0.5670(4) 0.23756(17) 0.0308(13) Uani 1 1 d . . .
C3B C 0.6653(5) 0.6203(5) 0.19999(18) 0.0454(16) Uani 1 1 d . . .
H3BA H 0.5887 0.6672 0.2004 0.055 Uiso 1 1 calc R . .
C4B C 0.7254(6) 0.6060(6) 0.16115(19) 0.0523(17) Uani 1 1 d . . .
H4BA H 0.6901 0.6429 0.1351 0.063 Uiso 1 1 calc R . .
C5B C 0.8361(6) 0.5377(6) 0.1611(2) 0.0593(19) Uani 1 1 d . . .
H5BA H 0.8771 0.5275 0.1348 0.071 Uiso 1 1 calc R . .
C6B C 0.8881(5) 0.4844(5) 0.19838(19) 0.0444(15) Uani 1 1 d . . .
H6BA H 0.9649 0.4381 0.1976 0.053 Uiso 1 1 calc R . .
C7B C 0.7539(4) 0.1371(4) 0.39860(16) 0.0292(13) Uani 1 1 d . . .
C8B C 0.6447(4) 0.1846(4) 0.38430(15) 0.0270(12) Uani 1 1 d . . .
C9B C 0.5745(4) 0.1258(5) 0.39350(18) 0.0375(14) Uani 1 1 d . . .
H9BA H 0.5006 0.1561 0.3832 0.045 Uiso 1 1 calc R . .
C10B C 0.6114(5) 0.0232(5) 0.41764(19) 0.0459(16) Uani 1 1 d . . .
H10B H 0.5624 -0.0165 0.4241 0.055 Uiso 1 1 calc R . .
C11B C 0.7181(5) -0.0223(5) 0.43240(18) 0.0449(15) Uani 1 1 d . . .
H11B H 0.7428 -0.0930 0.4491 0.054 Uiso 1 1 calc R . .
C12B C 0.7902(5) 0.0359(5) 0.42270(17) 0.0387(14) Uani 1 1 d . . .
H12B H 0.8642 0.0050 0.4329 0.046 Uiso 1 1 calc R . .
C13B C 0.9934(4) 0.3792(5) 0.27515(19) 0.0447(16) Uani 1 1 d . . .
H13C H 1.0379 0.4235 0.2620 0.054 Uiso 1 1 calc R . .
H13D H 1.0068 0.3162 0.2582 0.054 Uiso 1 1 calc R . .
C14B C 1.0264(4) 0.3363(5) 0.32017(19) 0.0438(16) Uani 1 1 d . . .
H14C H 1.1087 0.3031 0.3216 0.053 Uiso 1 1 calc R . .
H14D H 0.9991 0.3986 0.3381 0.053 Uiso 1 1 calc R . .
C15B C 0.9892(4) 0.2307(5) 0.38074(19) 0.0440(16) Uani 1 1 d . . .
H15C H 0.9528 0.3003 0.3943 0.053 Uiso 1 1 calc R . .
H15D H 1.0689 0.1990 0.3884 0.053 Uiso 1 1 calc R . .
C16B C 0.9346(4) 0.1494(5) 0.39672(19) 0.0422(15) Uani 1 1 d . . .
H16C H 0.9688 0.0805 0.3825 0.051 Uiso 1 1 calc R . .
H16D H 0.9439 0.1291 0.4280 0.051 Uiso 1 1 calc R . .
C17B C 0.4988(4) 0.3451(4) 0.35362(17) 0.0286(13) Uani 1 1 d . . .
H17C H 0.4562 0.3564 0.3811 0.034 Uiso 1 1 calc R . .
H17D H 0.4711 0.3005 0.3375 0.034 Uiso 1 1 calc R . .
C18B C 0.4841(4) 0.4543(4) 0.32857(16) 0.0307(13) Uani 1 1 d . . .
H18C H 0.4033 0.4978 0.3254 0.037 Uiso 1 1 calc R . .
H18D H 0.5174 0.4412 0.2996 0.037 Uiso 1 1 calc R . .
C19B C 0.5103(4) 0.6361(4) 0.32447(17) 0.0332(13) Uani 1 1 d . . .
H19C H 0.4286 0.6773 0.3258 0.040 Uiso 1 1 calc R . .
H19D H 0.5459 0.6768 0.3392 0.040 Uiso 1 1 calc R . .
C20B C 0.5483(4) 0.6371(5) 0.27877(17) 0.0365(14) Uani 1 1 d . . .
H20C H 0.5088 0.6027 0.2628 0.044 Uiso 1 1 calc R . .
H20D H 0.5321 0.7149 0.2656 0.044 Uiso 1 1 calc R . .
C21B C 0.5120(4) 0.5273(4) 0.39495(15) 0.0332(13) Uani 1 1 d . . .
H21C H 0.5528 0.5703 0.4051 0.040 Uiso 1 1 calc R . .
H21D H 0.5428 0.4504 0.4097 0.040 Uiso 1 1 calc R . .
C22B C 0.3921(4) 0.5781(5) 0.40852(17) 0.0422(15) Uani 1 1 d . . .
H22C H 0.3494 0.5355 0.3995 0.051 Uiso 1 1 calc R . .
H22D H 0.3596 0.6561 0.3950 0.051 Uiso 1 1 calc R . .
C23B C 0.3856(4) 0.5755(5) 0.45772(18) 0.0464(16) Uani 1 1 d . . .
H23C H 0.4194 0.4971 0.4707 0.056 Uiso 1 1 calc R . .
H23D H 0.4298 0.6171 0.4662 0.056 Uiso 1 1 calc R . .
C24B C 0.2700(4) 0.6242(5) 0.47466(18) 0.0502(17) Uani 1 1 d . . .
H24C H 0.2276 0.5786 0.4682 0.060 Uiso 1 1 calc R . .
H24D H 0.2341 0.7003 0.4597 0.060 Uiso 1 1 calc R . .
C25B C 0.2630(5) 0.6310(6) 0.52208(18) 0.0602(19) Uani 1 1 d . . .
H25D H 0.1846 0.6639 0.5313 0.090 Uiso 1 1 calc R . .
H25E H 0.3033 0.6776 0.5287 0.090 Uiso 1 1 calc R . .
H25F H 0.2967 0.5558 0.5372 0.090 Uiso 1 1 calc R . .
C1C C -0.0647(4) 0.5071(4) 0.93699(16) 0.0307(13) Uani 1 1 d . . .
C2C C 0.0442(4) 0.4601(4) 0.95265(16) 0.0324(13) Uani 1 1 d . . .
C3C C 0.1124(5) 0.5213(5) 0.94684(16) 0.0365(14) Uani 1 1 d . . .
H3CA H 0.1854 0.4907 0.9580 0.044 Uiso 1 1 calc R . .
C4C C 0.0749(5) 0.6275(5) 0.92472(18) 0.0458(16) Uani 1 1 d . . .
H4CA H 0.1222 0.6695 0.9207 0.055 Uiso 1 1 calc R . .
C5C C -0.0313(5) 0.6723(5) 0.90858(18) 0.0456(16) Uani 1 1 d . . .
H5CA H -0.0566 0.7447 0.8931 0.055 Uiso 1 1 calc R . .
C6C C -0.1009(5) 0.6122(5) 0.91494(17) 0.0408(15) Uani 1 1 d . . .
H6CA H -0.1741 0.6437 0.9040 0.049 Uiso 1 1 calc R . .
C7C C -0.1468(5) 0.1383(5) 1.09236(19) 0.0445(16) Uani 1 1 d . . .
C8C C -0.0333(5) 0.0707(5) 1.09116(18) 0.0416(15) Uani 1 1 d . . .
C9C C 0.0183(6) 0.0140(5) 1.1283(2) 0.0546(18) Uani 1 1 d . . .
H9CA H 0.0952 -0.0320 1.1278 0.066 Uiso 1 1 calc R . .
C10C C -0.0437(8) 0.0245(7) 1.1668(2) 0.080(3) Uani 1 1 d . . .
H10C H -0.0086 -0.0144 1.1927 0.096 Uiso 1 1 calc R . .
C11C C -0.1548(8) 0.0908(7) 1.1675(3) 0.078(2) Uani 1 1 d . . .
H11C H -0.1963 0.0972 1.1938 0.094 Uiso 1 1 calc R . .
C12C C -0.2061(6) 0.1475(5) 1.1305(2) 0.0606(19) Uani 1 1 d . . .
H12C H -0.2830 0.1935 1.1312 0.073 Uiso 1 1 calc R . .
C13C C -0.2433(4) 0.4944(4) 0.93523(18) 0.0400(15) Uani 1 1 d . . .
H13E H -0.2507 0.5164 0.9040 0.048 Uiso 1 1 calc R . .
H13F H -0.2781 0.5624 0.9499 0.048 Uiso 1 1 calc R . .
C14C C -0.2999(4) 0.4141(5) 0.9493(2) 0.0467(16) Uani 1 1 d . . .
H14E H -0.3794 0.4480 0.9416 0.056 Uiso 1 1 calc R . .
H14F H -0.2645 0.3459 0.9348 0.056 Uiso 1 1 calc R . .
C15C C -0.3406(5) 0.3065(5) 1.0090(2) 0.0559(18) Uani 1 1 d . . .
H15E H -0.3152 0.2451 0.9906 0.067 Uiso 1 1 calc R . .
H15F H -0.4229 0.3420 1.0076 0.067 Uiso 1 1 calc R . .
C16C C -0.3078(5) 0.2617(5) 1.0536(2) 0.0521(18) Uani 1 1 d . . .
H16E H -0.3200 0.3239 1.0708 0.062 Uiso 1 1 calc R . .
H16F H -0.3539 0.2187 1.0664 0.062 Uiso 1 1 calc R . .
C17C C 0.1357(4) 0.0032(5) 1.04985(18) 0.0401(15) Uani 1 1 d . . .
H17E H 0.1509 -0.0753 1.0618 0.048 Uiso 1 1 calc R . .
H17F H 0.1764 0.0346 1.0667 0.048 Uiso 1 1 calc R . .
C18C C 0.1731(4) 0.0085(4) 1.00410(18) 0.0374(14) Uani 1 1 d . . .
H18E H 0.2542 -0.0350 1.0023 0.045 Uiso 1 1 calc R . .
H18F H 0.1350 -0.0280 0.9884 0.045 Uiso 1 1 calc R . .
C19C C 0.2066(4) 0.1842(4) 1.00330(16) 0.0324(13) Uani 1 1 d . . .
H19E H 0.2875 0.1395 1.0050 0.039 Uiso 1 1 calc R . .
H19F H 0.1762 0.1925 1.0329 0.039 Uiso 1 1 calc R . .
C20C C 0.1911(4) 0.2968(4) 0.98052(17) 0.0325(13) Uani 1 1 d . . .
H20E H 0.2181 0.3390 0.9982 0.039 Uiso 1 1 calc R . .
H20F H 0.2338 0.2897 0.9530 0.039 Uiso 1 1 calc R . .
C21C C 0.1755(4) 0.1227(4) 0.93495(16) 0.0334(13) Uani 1 1 d . . .
H21E H 0.1489 0.2011 0.9216 0.040 Uiso 1 1 calc R . .
H21F H 0.1312 0.0854 0.9233 0.040 Uiso 1 1 calc R . .
C22C C 0.2963(4) 0.0667(5) 0.92149(17) 0.0359(14) Uani 1 1 d . . .
H22E H 0.3427 0.1010 0.9337 0.043 Uiso 1 1 calc R . .
H22F H 0.3228 -0.0135 0.9326 0.043 Uiso 1 1 calc R . .
C23C C 0.3081(4) 0.0792(5) 0.87329(16) 0.0370(14) Uani 1 1 d . . .
H23E H 0.2555 0.0517 0.8614 0.044 Uiso 1 1 calc R . .
H23F H 0.2869 0.1594 0.8627 0.044 Uiso 1 1 calc R . .
C24C C 0.4245(4) 0.0167(6) 0.85709(19) 0.0564(18) Uani 1 1 d . . .
H24E H 0.4458 -0.0634 0.8677 0.068 Uiso 1 1 calc R . .
H24F H 0.4770 0.0445 0.8689 0.068 Uiso 1 1 calc R . .
C25C C 0.4356(5) 0.0290(6) 0.80890(19) 0.068(2) Uani 1 1 d . . .
H25J H 0.5125 -0.0138 0.8002 0.102 Uiso 1 1 calc R . .
H25K H 0.4171 0.1080 0.7982 0.102 Uiso 1 1 calc R . .
H25I H 0.3845 0.0008 0.7970 0.102 Uiso 1 1 calc R . .
N1A N 0.7946(3) 0.7819(3) 0.31580(13) 0.0255(10) Uani 1 1 d D . .
H1A H 0.7229(17) 0.814(4) 0.3207(14) 0.031 Uiso 1 1 d D . .
N1B N 0.5357(3) 0.5220(3) 0.34821(13) 0.0255(10) Uani 1 1 d D . .
H1B H 0.6072(17) 0.495(4) 0.3431(14) 0.031 Uiso 1 1 d D . .
N1C N 0.1517(3) 0.1228(4) 0.98229(14) 0.0300(11) Uani 1 1 d D . .
H1C H 0.0802(16) 0.155(3) 0.9865(14) 0.036 Uiso 1 1 d D . .
O7 O 0.2293(3) 0.6602(3) 0.29104(11) 0.0433(10) Uani 1 1 d . . .
O8 O 0.1748(4) 0.8416(4) 0.29157(13) 0.0708(14) Uani 1 1 d . . .
O9 O 0.3974(4) 0.8838(4) 0.08398(12) 0.0595(12) Uani 1 1 d . . .
O10 O 0.4853(4) 0.7001(4) 0.09010(13) 0.0649(13) Uani 1 1 d . . .
O11 O 0.0135(3) 0.7222(3) 0.41754(11) 0.0330(9) Uani 1 1 d . . .
O12 O -0.0151(3) 0.7893(3) 0.48056(11) 0.0373(9) Uani 1 1 d . . .
O1A O 0.4654(3) 0.8401(3) 0.39410(12) 0.0376(10) Uani 1 1 d . . .
O2A O 0.3535(3) 1.0384(3) 0.33684(12) 0.0402(10) Uani 1 1 d . . .
O3A O 0.5066(3) 1.1026(3) 0.28274(11) 0.0315(9) Uani 1 1 d . . .
O4A O 0.7138(2) 1.0163(3) 0.30403(10) 0.0292(8) Uani 1 1 d . . .
O5A O 0.6751(3) 0.7200(3) 0.38863(11) 0.0336(9) Uani 1 1 d . . .
O6A O 0.5713(3) 0.8729(3) 0.31300(12) 0.0345(9) Uani 1 1 d D . .
H6AB H 0.548(4) 0.869(4) 0.3380(7) 0.041 Uiso 1 1 d D . .
H6AC H 0.561(4) 0.935(2) 0.3026(13) 0.041 Uiso 1 1 d D . .
O1B O 0.8754(3) 0.4487(3) 0.27559(11) 0.0368(9) Uani 1 1 d . . .
O2B O 0.9803(3) 0.2547(3) 0.33578(13) 0.0409(10) Uani 1 1 d . . .
O3B O 0.8179(3) 0.2017(3) 0.38715(11) 0.0351(9) Uani 1 1 d . . .
O4B O 0.6156(2) 0.2879(3) 0.36131(11) 0.0296(9) Uani 1 1 d . . .
O5B O 0.6663(3) 0.5750(3) 0.27720(11) 0.0321(9) Uani 1 1 d . . .
O6B O 0.7565(3) 0.4289(3) 0.35462(12) 0.0333(9) Uani 1 1 d D . .
H6BB H 0.785(4) 0.429(4) 0.3309(8) 0.040 Uiso 1 1 d D . .
H6BC H 0.760(4) 0.366(2) 0.3648(13) 0.040 Uiso 1 1 d D . .
O1C O -0.1279(3) 0.4418(3) 0.94558(11) 0.0362(9) Uani 1 1 d . . .
O2C O -0.2911(3) 0.3864(3) 0.99426(14) 0.0470(11) Uani 1 1 d . . .
O3C O -0.1914(3) 0.1903(3) 1.05369(12) 0.0405(10) Uani 1 1 d . . .
O4C O 0.0175(3) 0.0671(3) 1.05179(11) 0.0359(9) Uani 1 1 d . . .
O5C O 0.0748(3) 0.3535(3) 0.97312(11) 0.0316(9) Uani 1 1 d . . .
O6C O 0.9301(3) 0.2152(3) 0.97522(12) 0.0361(9) Uani 1 1 d D . .
H6CB H 0.903(4) 0.210(4) 0.9992(8) 0.043 Uiso 1 1 d D . .
H6CC H 0.923(3) 0.2791(19) 0.9662(13) 0.043 Uiso 1 1 d D . .
O13 O 0.2342(4) 0.4590(4) 0.26248(13) 0.0550(11) Uani 1 1 d D . .
H13G H 0.245(5) 0.421(4) 0.2867(10) 0.066 Uiso 1 1 d D . .
H13H H 0.229(5) 0.523(2) 0.2656(16) 0.066 Uiso 1 1 d D . .
O14 O 0.0966(3) 0.5993(3) 0.35133(12) 0.0400(10) Uani 1 1 d D . .
H14G H 0.136(4) 0.628(4) 0.3360(12) 0.048 Uiso 1 1 d D . .
H14H H 0.083(4) 0.625(4) 0.3746(9) 0.048 Uiso 1 1 d D . .
O15 O 0.3047(3) 0.1076(4) 0.10084(14) 0.0511(11) Uani 1 1 d D . .
H15G H 0.337(4) 0.0413(18) 0.0970(18) 0.061 Uiso 1 1 d D . .
H15H H 0.332(4) 0.147(3) 0.0865(17) 0.061 Uiso 1 1 d D . .
O16 O 0.1121(3) 0.9230(4) 0.45278(13) 0.0465(10) Uani 1 1 d D . .
H16G H 0.108(4) 0.924(4) 0.4270(6) 0.056 Uiso 1 1 d D . .
H16H H 0.075(4) 0.891(4) 0.4667(12) 0.056 Uiso 1 1 d D . .
O17 O 0.0817(4) 0.8798(3) 0.37100(13) 0.0488(11) Uani 1 1 d D . .
H17G H 0.113(4) 0.857(4) 0.3480(10) 0.059 Uiso 1 1 d D . .
H17H H 0.070(4) 0.825(3) 0.3854(10) 0.059 Uiso 1 1 d D . .
O18 O 0.2801(4) 0.1982(3) 0.39986(14) 0.0524(11) Uani 1 1 d D . .
H18G H 0.260(5) 0.176(4) 0.4235(9) 0.063 Uiso 1 1 d D . .
H18H H 0.307(4) 0.150(3) 0.3843(13) 0.063 Uiso 1 1 d D . .
O19 O 0.1728(3) 0.1019(3) 0.46139(13) 0.0455(10) Uani 1 1 d D . .
H19G H 0.163(4) 0.042(2) 0.4625(17) 0.055 Uiso 1 1 d D . .
H19H H 0.130(4) 0.139(3) 0.4790(14) 0.055 Uiso 1 1 d D . .
O20 O 0.2531(3) 0.3913(3) 0.34971(13) 0.0469(11) Uani 1 1 d D . .
H20G H 0.249(4) 0.343(3) 0.3693(13) 0.056 Uiso 1 1 d D . .
H20H H 0.202(3) 0.452(2) 0.3540(16) 0.056 Uiso 1 1 d D . .
O21 O 0.5280(4) 0.6674(4) 0.87681(15) 0.0591(12) Uani 1 1 d D . .
H21G H 0.576(4) 0.658(5) 0.8574(14) 0.071 Uiso 1 1 d D . .
H21H H 0.496(4) 0.623(4) 0.8767(18) 0.071 Uiso 1 1 d D . .
O22 O 0.2867(4) 0.3803(4) 0.17981(14) 0.0657(13) Uani 1 1 d D . .
H22G H 0.277(5) 0.414(4) 0.2020(13) 0.079 Uiso 1 1 d D . .
H22H H 0.257(5) 0.332(4) 0.1866(18) 0.079 Uiso 1 1 d D . .
O24 O 0.0493(5) 0.0695(4) 0.27666(16) 0.0776(15) Uani 1 1 d D . .
H24G H 0.083(5) 0.0011(18) 0.2802(19) 0.093 Uiso 1 1 d D . .
H24H H 0.038(6) 0.094(5) 0.3005(12) 0.093 Uiso 1 1 d D . .
O25 O 0.2509(5) 0.1834(5) 0.18121(17) 0.0864(17) Uani 1 1 d D . .
H25G H 0.194(5) 0.172(7) 0.1925(19) 0.104 Uiso 1 1 d D . .
H25H H 0.261(5) 0.160(6) 0.1572(12) 0.104 Uiso 1 1 d D . .
O26 O 0.5886(3) 0.4777(4) 0.11456(16) 0.0873(17) Uani 1 1 d . . .
H26G H 0.5552 0.5467 0.1065 0.105 Uiso 1 1 d R . .
H26H H 0.6510 0.4673 0.1225 0.105 Uiso 1 1 d R . .
O27 O 0.0411(4) 0.1952(4) 0.20380(17) 0.1026(18) Uani 1 1 d . . .
H27G H 0.0423 0.1552 0.2275 0.123 Uiso 1 1 d R . .
H27H H 0.0151 0.1715 0.1848 0.123 Uiso 1 1 d R . .
O23 O 0.4432(7) 0.2292(7) 0.0563(3) 0.041(2) Uiso 0.50 1 d P A 1
H23K H 0.4516 0.2620 0.0767 0.049 Uiso 0.50 1 d PR A 1
H23L H 0.4277 0.2759 0.0339 0.049 Uiso 0.50 1 d PR A 1
O28 O 0.4774(8) 0.9295(8) 0.0058(3) 0.064(3) Uiso 0.50 1 d P B 1
H28D H 0.4545 0.9082 0.0300 0.077 Uiso 0.50 1 d PR B 1
H28E H 0.5036 0.8741 -0.0086 0.077 Uiso 0.50 1 d PR B 1
O23' O 0.3989(7) 0.2377(8) 0.0614(3) 0.051(3) Uiso 0.50 1 d P C 2
H23M H 0.4307 0.2614 0.0785 0.061 Uiso 0.50 1 d PR C 2
H23N H 0.4480 0.1994 0.0445 0.061 Uiso 0.50 1 d PR C 2
O28' O 0.4685(8) 0.8823(8) 0.0014(3) 0.066(3) Uiso 0.50 1 d P D 2
H28F H 0.4441 0.8790 0.0271 0.080 Uiso 0.50 1 d PR D 2
H28G H 0.4868 0.9394 -0.0035 0.080 Uiso 0.50 1 d PR D 2
O29 O 0.6064(5) 0.6213(5) 0.0176(2) 0.0299(16) Uiso 0.50 1 d P . .
H29G H 0.5709 0.6331 0.0414 0.036 Uiso 0.50 1 d PR . .
H29H H 0.6303 0.5517 0.0154 0.036 Uiso 0.50 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C26 C27 1.378(7) . ?
C26 C31 1.385(7) . ?
C26 C32 1.506(7) . ?
C27 C28 1.368(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(7) . ?
C29 C33 1.509(8) . ?
C30 C31 1.372(7) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 O7 1.235(6) . ?
C32 O8 1.258(6) . ?
C33 O9 1.247(7) . ?
C33 O10 1.266(7) . ?
C34 C35 1.370(6) . ?
C34 C36 1.397(6) . ?
C34 C37 1.516(7) . ?
C35 C36 1.370(7) 2_566 ?
C35 H35A 0.9500 . ?
C36 C35 1.370(7) 2_566 ?
C36 H36A 0.9500 . ?
C37 O11 1.247(6) . ?
C37 O12 1.260(6) . ?
C1A C6A 1.363(7) . ?
C1A O1A 1.380(6) . ?
C1A C2A 1.403(7) . ?
C2A O5A 1.369(6) . ?
C2A C3A 1.370(7) . ?
C3A C4A 1.367(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.359(10) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.375(9) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C12A 1.365(7) . ?
C7A O3A 1.380(6) . ?
C7A C8A 1.388(6) . ?
C8A O4A 1.375(6) . ?
C8A C9A 1.379(6) . ?
C9A C10A 1.373(7) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.357(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.382(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A O1A 1.438(6) . ?
C13A C14A 1.479(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A O2A 1.422(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A O2A 1.427(6) . ?
C15A C16A 1.492(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O3A 1.445(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A O4A 1.424(5) . ?
C17A C18A 1.489(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A N1A 1.504(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N1A 1.486(6) . ?
C19A C20A 1.490(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A O5A 1.426(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A N1A 1.496(6) . ?
C21A C22A 1.510(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.515(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.506(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.498(7) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C1B O1B 1.362(6) . ?
C1B C6B 1.363(7) . ?
C1B C2B 1.424(7) . ?
C2B O5B 1.364(6) . ?
C2B C3B 1.369(7) . ?
C3B C4B 1.397(8) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.374(8) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.366(8) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C12B 1.362(7) . ?
C7B O3B 1.379(6) . ?
C7B C8B 1.395(6) . ?
C8B O4B 1.369(6) . ?
C8B C9B 1.379(7) . ?
C9B C10B 1.376(7) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.371(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.395(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B O1B 1.454(5) . ?
C13B C14B 1.486(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B O2B 1.416(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O2B 1.414(6) . ?
C15B C16B 1.492(7) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B O3B 1.440(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B O4B 1.434(5) . ?
C17B C18B 1.482(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B N1B 1.495(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.488(7) . ?
C19B N1B 1.499(6) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B O5B 1.435(5) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N1B 1.489(6) . ?
C21B C22B 1.495(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.544(7) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.478(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.504(7) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C1C O1C 1.370(6) . ?
C1C C6C 1.374(7) . ?
C1C C2C 1.406(7) . ?
C2C O5C 1.372(6) . ?
C2C C3C 1.377(7) . ?
C3C C4C 1.387(7) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.381(7) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.381(7) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C O3C 1.368(7) . ?
C7C C12C 1.374(8) . ?
C7C C8C 1.401(8) . ?
C8C O4C 1.360(6) . ?
C8C C9C 1.370(8) . ?
C9C C10C 1.399(9) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.372(10) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.364(9) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C O1C 1.431(5) . ?
C13C C14C 1.486(7) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C O2C 1.418(7) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C O2C 1.421(6) . ?
C15C C16C 1.478(8) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C O3C 1.443(6) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C O4C 1.442(6) . ?
C17C C18C 1.488(7) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C N1C 1.485(6) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C N1C 1.485(6) . ?
C19C C20C 1.489(7) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C O5C 1.427(5) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C N1C 1.502(6) . ?
C21C C22C 1.511(6) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C C23C 1.510(7) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.507(7) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.509(8) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25I 0.9800 . ?
N1A H1A 0.873(19) . ?
N1B H1B 0.868(19) . ?
N1C H1C 0.868(18) . ?
O6A H6AB 0.827(18) . ?
O6A H6AC 0.797(18) . ?
O6B H6BB 0.811(18) . ?
O6B H6BC 0.823(18) . ?
O6C H6CB 0.816(18) . ?
O6C H6CC 0.812(18) . ?
O13 H13G 0.844(19) . ?
O13 H13H 0.821(19) . ?
O14 H14G 0.830(19) . ?
O14 H14H 0.829(18) . ?
O15 H15G 0.826(19) . ?
O15 H15H 0.808(19) . ?
O16 H16G 0.816(18) . ?
O16 H16H 0.811(19) . ?
O17 H17G 0.841(19) . ?
O17 H17H 0.847(19) . ?
O18 H18G 0.824(19) . ?
O18 H18H 0.806(19) . ?
O19 H19G 0.835(19) . ?
O19 H19H 0.824(19) . ?
O20 H20G 0.832(19) . ?
O20 H20H 0.836(19) . ?
O21 H21G 0.825(19) . ?
O21 H21H 0.826(19) . ?
O22 H22G 0.849(19) . ?
O22 H22H 0.849(19) . ?
O24 H24G 0.83(2) . ?
O24 H24H 0.834(19) . ?
O25 H25G 0.842(19) . ?
O25 H25H 0.834(19) . ?
O26 H26G 0.8499 . ?
O26 H26H 0.8185 . ?
O27 H27G 0.8499 . ?
O27 H27H 0.8501 . ?
O23 H23K 0.8500 . ?
O23 H23L 0.8498 . ?
O23 H23M 0.8368 . ?
O23 H23N 0.5569 . ?
O28 H28D 0.8499 . ?
O28 H28E 0.8499 . ?
O28 H28F 1.0580 . ?
O28 H28G 0.3367 . ?
O23' H23K 1.0204 . ?
O23' H23L 1.0536 . ?
O23' H23M 0.8499 . ?
O23' H23N 0.8500 . ?
O28' H28D 0.9862 . ?
O28' H28E 0.5197 . ?
O28' H28F 0.8499 . ?
O28' H28G 0.8500 . ?
O29 H29G 0.8503 . ?
O29 H29H 0.8501 . ?

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
C27 C26 C31 118.2(5) . . ?
C27 C26 C32 121.4(5) . . ?
C31 C26 C32 120.3(5) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 C33 120.6(6) . . ?
C28 C29 C33 121.0(6) . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C26 120.8(6) . . ?
C30 C31 H31A 119.6 . . ?
C26 C31 H31A 119.6 . . ?
O7 C32 O8 123.5(5) . . ?
O7 C32 C26 118.5(6) . . ?
O8 C32 C26 117.9(5) . . ?
O9 C33 O10 123.8(6) . . ?
O9 C33 C29 118.5(6) . . ?
O10 C33 C29 117.8(6) . . ?
C35 C34 C36 118.2(5) . . ?
C35 C34 C37 121.9(5) . . ?
C36 C34 C37 119.9(5) . . ?
C34 C35 C36 121.7(5) . 2_566 ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 2_566 . ?
C35 C36 C34 120.1(5) 2_566 . ?
C35 C36 H36A 120.0 2_566 . ?
C34 C36 H36A 120.0 . . ?
O11 C37 O12 125.3(5) . . ?
O11 C37 C34 118.3(5) . . ?
O12 C37 C34 116.4(5) . . ?
C6A C1A O1A 126.4(6) . . ?
C6A C1A C2A 118.8(6) . . ?
O1A C1A C2A 114.8(5) . . ?
O5A C2A C3A 125.0(5) . . ?
O5A C2A C1A 115.9(5) . . ?
C3A C2A C1A 119.1(5) . . ?
C4A C3A C2A 120.8(7) . . ?
C4A C3A H3AA 119.6 . . ?
C2A C3A H3AA 119.6 . . ?
C5A C4A C3A 120.5(7) . . ?
C5A C4A H4AA 119.7 . . ?
C3A C4A H4AA 119.7 . . ?
C4A C5A C6A 119.3(7) . . ?
C4A C5A H5AA 120.4 . . ?
C6A C5A H5AA 120.4 . . ?
C1A C6A C5A 121.5(7) . . ?
C1A C6A H6AA 119.2 . . ?
C5A C6A H6AA 119.2 . . ?
C12A C7A O3A 124.6(5) . . ?
C12A C7A C8A 119.8(5) . . ?
O3A C7A C8A 115.6(5) . . ?
O4A C8A C9A 124.4(4) . . ?
O4A C8A C7A 116.0(4) . . ?
C9A C8A C7A 119.6(5) . . ?
C10A C9A C8A 119.6(5) . . ?
C10A C9A H9AA 120.2 . . ?
C8A C9A H9AA 120.2 . . ?
C11A C10A C9A 121.1(5) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 119.5(5) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C7A C12A C11A 120.4(5) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
O1A C13A C14A 108.8(5) . . ?
O1A C13A H13A 109.9 . . ?
C14A C13A H13A 109.9 . . ?
O1A C13A H13B 109.9 . . ?
C14A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
O2A C14A C13A 109.5(5) . . ?
O2A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
O2A C14A H14B 109.8 . . ?
C13A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
O2A C15A C16A 110.0(4) . . ?
O2A C15A H15A 109.7 . . ?
C16A C15A H15A 109.7 . . ?
O2A C15A H15B 109.7 . . ?
C16A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
O3A C16A C15A 107.4(4) . . ?
O3A C16A H16A 110.2 . . ?
C15A C16A H16A 110.2 . . ?
O3A C16A H16B 110.2 . . ?
C15A C16A H16B 110.2 . . ?
H16A C16A H16B 108.5 . . ?
O4A C17A C18A 107.7(4) . . ?
O4A C17A H17A 110.2 . . ?
C18A C17A H17A 110.2 . . ?
O4A C17A H17B 110.2 . . ?
C18A C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?
C17A C18A N1A 114.3(4) . . ?
C17A C18A H18A 108.7 . . ?
N1A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
N1A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
N1A C19A C20A 113.8(4) . . ?
N1A C19A H19A 108.8 . . ?
C20A C19A H19A 108.8 . . ?
N1A C19A H19B 108.8 . . ?
C20A C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
O5A C20A C19A 108.4(4) . . ?
O5A C20A H20A 110.0 . . ?
C19A C20A H20A 110.0 . . ?
O5A C20A H20B 110.0 . . ?
C19A C20A H20B 110.0 . . ?
H20A C20A H20B 108.4 . . ?
N1A C21A C22A 114.8(4) . . ?
N1A C21A H21A 108.6 . . ?
C22A C21A H21A 108.6 . . ?
N1A C21A H21B 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A C23A 109.7(4) . . ?
C21A C22A H22A 109.7 . . ?
C23A C22A H22A 109.7 . . ?
C21A C22A H22B 109.7 . . ?
C23A C22A H22B 109.7 . . ?
H22A C22A H22B 108.2 . . ?
C24A C23A C22A 112.6(4) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C25A C24A C23A 113.9(5) . . ?
C25A C24A H24A 108.8 . . ?
C23A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C23A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1B C1B C6B 125.5(5) . . ?
O1B C1B C2B 115.3(5) . . ?
C6B C1B C2B 119.2(5) . . ?
O5B C2B C3B 125.3(5) . . ?
O5B C2B C1B 115.2(5) . . ?
C3B C2B C1B 119.4(5) . . ?
C2B C3B C4B 120.3(6) . . ?
C2B C3B H3BA 119.9 . . ?
C4B C3B H3BA 119.9 . . ?
C5B C4B C3B 119.2(6) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
C6B C5B C4B 121.1(6) . . ?
C6B C5B H5BA 119.4 . . ?
C4B C5B H5BA 119.4 . . ?
C1B C6B C5B 120.8(6) . . ?
C1B C6B H6BA 119.6 . . ?
C5B C6B H6BA 119.6 . . ?
C12B C7B O3B 124.6(5) . . ?
C12B C7B C8B 120.7(5) . . ?
O3B C7B C8B 114.7(4) . . ?
O4B C8B C9B 124.6(5) . . ?
O4B C8B C7B 116.2(4) . . ?
C9B C8B C7B 119.2(5) . . ?
C10B C9B C8B 120.0(5) . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 119.6(6) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
C7B C12B C11B 119.7(5) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
O1B C13B C14B 107.8(4) . . ?
O1B C13B H13C 110.1 . . ?
C14B C13B H13C 110.1 . . ?
O1B C13B H13D 110.1 . . ?
C14B C13B H13D 110.1 . . ?
H13C C13B H13D 108.5 . . ?
O2B C14B C13B 109.7(4) . . ?
O2B C14B H14C 109.7 . . ?
C13B C14B H14C 109.7 . . ?
O2B C14B H14D 109.7 . . ?
C13B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
O2B C15B C16B 109.7(5) . . ?
O2B C15B H15C 109.7 . . ?
C16B C15B H15C 109.7 . . ?
O2B C15B H15D 109.7 . . ?
C16B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
O3B C16B C15B 107.7(4) . . ?
O3B C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
O3B C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
O4B C17B C18B 107.9(4) . . ?
O4B C17B H17C 110.1 . . ?
C18B C17B H17C 110.1 . . ?
O4B C17B H17D 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
C17B C18B N1B 113.8(4) . . ?
C17B C18B H18C 108.8 . . ?
N1B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
N1B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
C20B C19B N1B 114.6(4) . . ?
C20B C19B H19C 108.6 . . ?
N1B C19B H19C 108.6 . . ?
C20B C19B H19D 108.6 . . ?
N1B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
O5B C20B C19B 108.0(4) . . ?
O5B C20B H20C 110.1 . . ?
C19B C20B H20C 110.1 . . ?
O5B C20B H20D 110.1 . . ?
C19B C20B H20D 110.1 . . ?
H20C C20B H20D 108.4 . . ?
N1B C21B C22B 116.5(4) . . ?
N1B C21B H21C 108.2 . . ?
C22B C21B H21C 108.2 . . ?
N1B C21B H21D 108.2 . . ?
C22B C21B H21D 108.2 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B C23B 108.4(4) . . ?
C21B C22B H22C 110.0 . . ?
C23B C22B H22C 110.0 . . ?
C21B C22B H22D 110.0 . . ?
C23B C22B H22D 110.0 . . ?
H22C C22B H22D 108.4 . . ?
C24B C23B C22B 112.9(5) . . ?
C24B C23B H23C 109.0 . . ?
C22B C23B H23C 109.0 . . ?
C24B C23B H23D 109.0 . . ?
C22B C23B H23D 109.0 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B C25B 113.5(5) . . ?
C23B C24B H24C 108.9 . . ?
C25B C24B H24C 108.9 . . ?
C23B C24B H24D 108.9 . . ?
C25B C24B H24D 108.9 . . ?
H24C C24B H24D 107.7 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O1C C1C C6C 124.7(5) . . ?
O1C C1C C2C 115.5(5) . . ?
C6C C1C C2C 119.8(5) . . ?
O5C C2C C3C 124.4(5) . . ?
O5C C2C C1C 116.0(5) . . ?
C3C C2C C1C 119.6(5) . . ?
C2C C3C C4C 120.2(5) . . ?
C2C C3C H3CA 119.9 . . ?
C4C C3C H3CA 119.9 . . ?
C5C C4C C3C 120.0(5) . . ?
C5C C4C H4CA 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C6C C5C C4C 120.2(6) . . ?
C6C C5C H5CA 119.9 . . ?
C4C C5C H5CA 119.9 . . ?
C1C C6C C5C 120.3(5) . . ?
C1C C6C H6CA 119.8 . . ?
C5C C6C H6CA 119.8 . . ?
O3C C7C C12C 124.3(6) . . ?
O3C C7C C8C 115.5(5) . . ?
C12C C7C C8C 120.2(7) . . ?
O4C C8C C9C 124.8(6) . . ?
O4C C8C C7C 115.5(5) . . ?
C9C C8C C7C 119.7(6) . . ?
C8C C9C C10C 119.2(7) . . ?
C8C C9C H9CA 120.4 . . ?
C10C C9C H9CA 120.4 . . ?
C11C C10C C9C 120.5(8) . . ?
C11C C10C H10C 119.8 . . ?
C9C C10C H10C 119.8 . . ?
C12C C11C C10C 120.3(8) . . ?
C12C C11C H11C 119.8 . . ?
C10C C11C H11C 119.8 . . ?
C11C C12C C7C 120.1(7) . . ?
C11C C12C H12C 119.9 . . ?
C7C C12C H12C 119.9 . . ?
O1C C13C C14C 108.5(4) . . ?
O1C C13C H13E 110.0 . . ?
C14C C13C H13E 110.0 . . ?
O1C C13C H13F 110.0 . . ?
C14C C13C H13F 110.0 . . ?
H13E C13C H13F 108.4 . . ?
O2C C14C C13C 109.1(5) . . ?
O2C C14C H14E 109.9 . . ?
C13C C14C H14E 109.9 . . ?
O2C C14C H14F 109.9 . . ?
C13C C14C H14F 109.9 . . ?
H14E C14C H14F 108.3 . . ?
O2C C15C C16C 108.9(5) . . ?
O2C C15C H15E 109.9 . . ?
C16C C15C H15E 109.9 . . ?
O2C C15C H15F 109.9 . . ?
C16C C15C H15F 109.9 . . ?
H15E C15C H15F 108.3 . . ?
O3C C16C C15C 108.8(5) . . ?
O3C C16C H16E 109.9 . . ?
C15C C16C H16E 109.9 . . ?
O3C C16C H16F 109.9 . . ?
C15C C16C H16F 109.9 . . ?
H16E C16C H16F 108.3 . . ?
O4C C17C C18C 107.7(4) . . ?
O4C C17C H17E 110.2 . . ?
C18C C17C H17E 110.2 . . ?
O4C C17C H17F 110.2 . . ?
C18C C17C H17F 110.2 . . ?
H17E C17C H17F 108.5 . . ?
N1C C18C C17C 115.0(5) . . ?
N1C C18C H18E 108.5 . . ?
C17C C18C H18E 108.5 . . ?
N1C C18C H18F 108.5 . . ?
C17C C18C H18F 108.5 . . ?
H18E C18C H18F 107.5 . . ?
N1C C19C C20C 113.4(4) . . ?
N1C C19C H19E 108.9 . . ?
C20C C19C H19E 108.9 . . ?
N1C C19C H19F 108.9 . . ?
C20C C19C H19F 108.9 . . ?
H19E C19C H19F 107.7 . . ?
O5C C20C C19C 107.6(4) . . ?
O5C C20C H20E 110.2 . . ?
C19C C20C H20E 110.2 . . ?
O5C C20C H20F 110.2 . . ?
C19C C20C H20F 110.2 . . ?
H20E C20C H20F 108.5 . . ?
N1C C21C C22C 116.0(4) . . ?
N1C C21C H21E 108.3 . . ?
C22C C21C H21E 108.3 . . ?
N1C C21C H21F 108.3 . . ?
C22C C21C H21F 108.3 . . ?
H21E C21C H21F 107.4 . . ?
C23C C22C C21C 109.9(4) . . ?
C23C C22C H22E 109.7 . . ?
C21C C22C H22E 109.7 . . ?
C23C C22C H22F 109.7 . . ?
C21C C22C H22F 109.7 . . ?
H22E C22C H22F 108.2 . . ?
C24C C23C C22C 113.3(4) . . ?
C24C C23C H23E 108.9 . . ?
C22C C23C H23E 108.9 . . ?
C24C C23C H23F 108.9 . . ?
C22C C23C H23F 108.9 . . ?
H23E C23C H23F 107.7 . . ?
C23C C24C C25C 113.0(5) . . ?
C23C C24C H24E 109.0 . . ?
C25C C24C H24E 109.0 . . ?
C23C C24C H24F 109.0 . . ?
C25C C24C H24F 109.0 . . ?
H24E C24C H24F 107.8 . . ?
C24C C25C H25J 109.5 . . ?
C24C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25J C25C H25I 109.5 . . ?
H25K C25C H25I 109.5 . . ?
C19A N1A C21A 111.8(4) . . ?
C19A N1A C18A 112.7(4) . . ?
C21A N1A C18A 114.1(4) . . ?
C19A N1A H1A 105(3) . . ?
C21A N1A H1A 107(3) . . ?
C18A N1A H1A 106(3) . . ?
C21B N1B C18B 114.5(4) . . ?
C21B N1B C19B 111.4(4) . . ?
C18B N1B C19B 112.6(4) . . ?
C21B N1B H1B 110(3) . . ?
C18B N1B H1B 108(3) . . ?
C19B N1B H1B 99(3) . . ?
C18C N1C C19C 112.6(4) . . ?
C18C N1C C21C 111.9(4) . . ?
C19C N1C C21C 113.8(4) . . ?
C18C N1C H1C 102(3) . . ?
C19C N1C H1C 108(3) . . ?
C21C N1C H1C 108(3) . . ?
C1A O1A C13A 116.0(4) . . ?
C14A O2A C15A 112.3(4) . . ?
C7A O3A C16A 116.5(4) . . ?
C8A O4A C17A 116.4(4) . . ?
C2A O5A C20A 116.8(4) . . ?
H6AB O6A H6AC 114(3) . . ?
C1B O1B C13B 115.7(4) . . ?
C15B O2B C14B 110.7(4) . . ?
C7B O3B C16B 115.9(4) . . ?
C8B O4B C17B 115.9(4) . . ?
C2B O5B C20B 116.5(4) . . ?
H6BB O6B H6BC 112(3) . . ?
C1C O1C C13C 116.0(4) . . ?
C14C O2C C15C 111.1(5) . . ?
C7C O3C C16C 117.2(5) . . ?
C8C O4C C17C 116.8(4) . . ?
C2C O5C C20C 115.9(4) . . ?
H6CB O6C H6CC 113(3) . . ?
H13G O13 H13H 108(3) . . ?
H14G O14 H14H 109(3) . . ?
H15G O15 H15H 112(3) . . ?
H16G O16 H16H 113(3) . . ?
H17G O17 H17H 106(3) . . ?
H18G O18 H18H 113(3) . . ?
H19G O19 H19H 108(3) . . ?
H20G O20 H20H 108(3) . . ?
H21G O21 H21H 110(3) . . ?
H22G O22 H22H 104(3) . . ?
H24G O24 H24H 109(3) . . ?
H25G O25 H25H 107(3) . . ?
H26G O26 H26H 109.4 . . ?
H27G O27 H27H 109.4 . . ?
H23K O23 H23L 108.4 . . ?
H23K O23 H23M 18.7 . . ?
H23L O23 H23M 111.4 . . ?
H23K O23 H23N 165.1 . . ?
H23L O23 H23N 81.8 . . ?
H23M O23 H23N 164.4 . . ?
H28D O28 H28E 108.8 . . ?
H28D O28 H28F 25.5 . . ?
H28E O28 H28F 86.3 . . ?
H28D O28 H28G 176.2 . . ?
H28E O28 H28G 74.7 . . ?
H28F O28 H28G 158.3 . . ?
H23K O23' H23L 83.3 . . ?
H23K O23' H23M 13.2 . . ?
H23L O23' H23M 93.5 . . ?
H23K O23' H23N 96.1 . . ?
H23L O23' H23N 58.5 . . ?
H23M O23' H23N 108.7 . . ?
H28D O28' H28E 130.6 . . ?
H28D O28' H28F 28.3 . . ?
H28E O28' H28F 145.9 . . ?
H28D O28' H28G 80.1 . . ?
H28E O28' H28G 69.6 . . ?
H28F O28' H28G 108.1 . . ?
H29G O29 H29H 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_DBA18C6-6
_database_code_depnum_ccdc_archive 'CCDC 1060648'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H51 N O14'
_chemical_formula_weight         697.76
_chemical_absolute_configuration unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   15.4985(8)
_cell_length_b                   18.7452(11)
_cell_length_c                   25.1312(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7301.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5034
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      21.73

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33278
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7735
_reflns_number_gt                4365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_number_reflns         7735
_refine_ls_number_parameters     941
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1A C 0.7740(4) 0.4024(3) 0.9711(2) 0.0403(14) Uani 1 1 d . . .
C2A C 0.7810(4) 0.3771(3) 0.9191(2) 0.0416(14) Uani 1 1 d . . .
C3A C 0.7565(4) 0.4203(3) 0.8769(2) 0.0539(17) Uani 1 1 d . . .
H3AA H 0.7626 0.4038 0.8414 0.065 Uiso 1 1 calc R . .
C4A C 0.7230(4) 0.4883(3) 0.8869(3) 0.0579(18) Uani 1 1 d . . .
H4AA H 0.7061 0.5180 0.8581 0.069 Uiso 1 1 calc R . .
C5A C 0.7145(4) 0.5118(3) 0.9381(3) 0.0544(17) Uani 1 1 d . . .
H5AA H 0.6904 0.5575 0.9448 0.065 Uiso 1 1 calc R . .
C6A C 0.7409(4) 0.4695(3) 0.9805(3) 0.0509(16) Uani 1 1 d . . .
H6AA H 0.7361 0.4868 1.0159 0.061 Uiso 1 1 calc R . .
C7A C 0.7532(4) 0.0477(3) 1.0813(2) 0.0420(14) Uani 1 1 d . . .
C8A C 0.7422(4) 0.0183(3) 1.0301(2) 0.0437(15) Uani 1 1 d . . .
C9A C 0.7013(4) -0.0474(3) 1.0244(3) 0.0503(15) Uani 1 1 d . . .
H9AA H 0.6933 -0.0674 0.9900 0.060 Uiso 1 1 calc R . .
C10A C 0.6721(4) -0.0835(4) 1.0696(3) 0.0592(18) Uani 1 1 d . . .
H10A H 0.6453 -0.1288 1.0657 0.071 Uiso 1 1 calc R . .
C11A C 0.6815(4) -0.0544(3) 1.1195(3) 0.0534(16) Uani 1 1 d . . .
H11A H 0.6602 -0.0790 1.1498 0.064 Uiso 1 1 calc R . .
C12A C 0.7222(4) 0.0107(3) 1.1253(2) 0.0497(16) Uani 1 1 d . . .
H12A H 0.7291 0.0304 1.1598 0.060 Uiso 1 1 calc R . .
C13A C 0.8035(4) 0.3817(3) 1.0639(2) 0.0484(15) Uani 1 1 d . . .
H13A H 0.7438 0.3858 1.0774 0.058 Uiso 1 1 calc R . .
H13B H 0.8310 0.4294 1.0656 0.058 Uiso 1 1 calc R . .
C14A C 0.8529(4) 0.3300(3) 1.0965(3) 0.0548(17) Uani 1 1 d . . .
H14A H 0.9107 0.3226 1.0806 0.066 Uiso 1 1 calc R . .
H14B H 0.8609 0.3494 1.1328 0.066 Uiso 1 1 calc R . .
C15A C 0.8586(4) 0.2112(3) 1.1266(3) 0.0554(17) Uani 1 1 d . . .
H15A H 0.8766 0.2297 1.1618 0.067 Uiso 1 1 calc R . .
H15B H 0.9111 0.2000 1.1058 0.067 Uiso 1 1 calc R . .
C16A C 0.8050(5) 0.1448(3) 1.1337(2) 0.0561(17) Uani 1 1 d . . .
H16A H 0.8337 0.1118 1.1588 0.067 Uiso 1 1 calc R . .
H16B H 0.7476 0.1574 1.1483 0.067 Uiso 1 1 calc R . .
C17A C 0.7621(4) 0.0333(3) 0.9366(2) 0.0470(15) Uani 1 1 d . . .
H17A H 0.6999 0.0337 0.9278 0.056 Uiso 1 1 calc R . .
H17B H 0.7839 -0.0161 0.9330 0.056 Uiso 1 1 calc R . .
C18A C 0.8106(4) 0.0825(3) 0.9003(2) 0.0438(14) Uani 1 1 d . . .
H18A H 0.8096 0.0621 0.8640 0.053 Uiso 1 1 calc R . .
H18B H 0.8716 0.0840 0.9120 0.053 Uiso 1 1 calc R . .
C19A C 0.8400(4) 0.2015(3) 0.8672(2) 0.0442(14) Uani 1 1 d . . .
H19A H 0.8469 0.1804 0.8314 0.053 Uiso 1 1 calc R . .
H19B H 0.8967 0.1990 0.8853 0.053 Uiso 1 1 calc R . .
C20A C 0.8149(4) 0.2787(3) 0.8613(2) 0.0451(15) Uani 1 1 d . . .
H20A H 0.8578 0.3042 0.8391 0.054 Uiso 1 1 calc R . .
H20B H 0.7578 0.2825 0.8439 0.054 Uiso 1 1 calc R . .
C21A C 0.6860(4) 0.1615(3) 0.8750(2) 0.0456(14) Uani 1 1 d . . .
H21A H 0.6890 0.1749 0.8369 0.055 Uiso 1 1 calc R . .
H21B H 0.6587 0.1138 0.8774 0.055 Uiso 1 1 calc R . .
C22A C 0.6310(4) 0.2153(3) 0.9046(2) 0.0467(15) Uani 1 1 d . . .
H22A H 0.6577 0.2632 0.9026 0.056 Uiso 1 1 calc R . .
H22B H 0.5727 0.2179 0.8885 0.056 Uiso 1 1 calc R . .
C23A C 0.5911(5) 0.2466(4) 0.9918(3) 0.0625(19) Uani 1 1 d . . .
H23A H 0.5311 0.2580 0.9813 0.075 Uiso 1 1 calc R . .
H23B H 0.6261 0.2905 0.9890 0.075 Uiso 1 1 calc R . .
C24A C 0.5931(5) 0.2180(4) 1.0501(3) 0.071(2) Uani 1 1 d . . .
H24A H 0.6532 0.2047 1.0590 0.086 Uiso 1 1 calc R . .
H24B H 0.5757 0.2570 1.0743 0.086 Uiso 1 1 calc R . .
C25A C 0.5385(6) 0.1575(4) 1.0598(3) 0.080(2) Uani 1 1 d . . .
H25A H 0.5609 0.1164 1.0393 0.096 Uiso 1 1 calc R . .
H25B H 0.4800 0.1684 1.0462 0.096 Uiso 1 1 calc R . .
C26A C 0.5317(5) 0.1363(5) 1.1177(3) 0.083(2) Uani 1 1 d . . .
H26A H 0.4942 0.0944 1.1209 0.125 Uiso 1 1 calc R . .
H26B H 0.5071 0.1759 1.1382 0.125 Uiso 1 1 calc R . .
H26C H 0.5892 0.1248 1.1314 0.125 Uiso 1 1 calc R . .
C27A C 0.9493(4) 0.4700(3) 0.2491(2) 0.0380(13) Uani 1 1 d . . .
C28A C 0.8706(4) 0.5016(3) 0.2465(3) 0.0483(16) Uani 1 1 d . . .
H28B H 0.8214 0.4729 0.2395 0.058 Uiso 1 1 calc R . .
C29A C 0.8598(4) 0.5744(3) 0.2537(2) 0.0460(15) Uani 1 1 d . . .
H29B H 0.8040 0.5953 0.2523 0.055 Uiso 1 1 calc R . .
C30A C 0.9320(4) 0.6160(3) 0.2631(2) 0.0355(12) Uani 1 1 d . . .
C31A C 1.0132(4) 0.5847(3) 0.2643(2) 0.0424(14) Uani 1 1 d . . .
H31B H 1.0629 0.6136 0.2697 0.051 Uiso 1 1 calc R . .
C32A C 1.0221(4) 0.5116(3) 0.2578(2) 0.0426(14) Uani 1 1 d . . .
H32B H 1.0776 0.4901 0.2593 0.051 Uiso 1 1 calc R . .
C33A C 0.9543(4) 0.3902(3) 0.2398(2) 0.0384(13) Uani 1 1 d . . .
C34A C 0.9201(4) 0.6955(3) 0.2694(2) 0.0374(13) Uani 1 1 d . . .
C1B C 0.4542(3) 0.9182(3) 0.9762(2) 0.0380(13) Uani 1 1 d . . .
C2B C 0.4520(4) 0.8948(3) 0.9233(2) 0.0372(13) Uani 1 1 d . . .
C3B C 0.4770(4) 0.9410(3) 0.8833(2) 0.0443(14) Uani 1 1 d . . .
H3BA H 0.4750 0.9257 0.8473 0.053 Uiso 1 1 calc R . .
C4B C 0.5047(4) 1.0092(3) 0.8951(2) 0.0471(15) Uani 1 1 d . . .
H4BA H 0.5208 1.0409 0.8673 0.057 Uiso 1 1 calc R . .
C5B C 0.5091(4) 1.0309(3) 0.9476(2) 0.0492(15) Uani 1 1 d . . .
H5BA H 0.5301 1.0771 0.9560 0.059 Uiso 1 1 calc R . .
C6B C 0.4829(4) 0.9856(3) 0.9879(2) 0.0424(14) Uani 1 1 d . . .
H6BA H 0.4848 1.0012 1.0238 0.051 Uiso 1 1 calc R . .
C7B C 0.4616(3) 0.5580(3) 1.0725(2) 0.0390(13) Uani 1 1 d . . .
C8B C 0.4731(3) 0.5289(3) 1.0209(2) 0.0387(13) Uani 1 1 d . . .
C9B C 0.5163(4) 0.4654(3) 1.0148(2) 0.0481(15) Uani 1 1 d . . .
H9BA H 0.5245 0.4458 0.9803 0.058 Uiso 1 1 calc R . .
C10B C 0.5478(4) 0.4300(3) 1.0593(3) 0.0552(17) Uani 1 1 d . . .
H10B H 0.5771 0.3859 1.0551 0.066 Uiso 1 1 calc R . .
C11B C 0.5369(4) 0.4585(3) 1.1100(3) 0.0514(16) Uani 1 1 d . . .
H11B H 0.5593 0.4344 1.1402 0.062 Uiso 1 1 calc R . .
C12B C 0.4933(4) 0.5222(3) 1.1158(2) 0.0484(15) Uani 1 1 d . . .
H12B H 0.4851 0.5415 1.1504 0.058 Uiso 1 1 calc R . .
C13B C 0.4173(4) 0.8920(3) 1.0673(2) 0.0426(14) Uani 1 1 d . . .
H13C H 0.3900 0.9397 1.0689 0.051 Uiso 1 1 calc R . .
H13D H 0.4749 0.8950 1.0842 0.051 Uiso 1 1 calc R . .
C14B C 0.3622(4) 0.8381(3) 1.0957(2) 0.0498(15) Uani 1 1 d . . .
H14C H 0.3492 0.8553 1.1321 0.060 Uiso 1 1 calc R . .
H14D H 0.3070 0.8322 1.0765 0.060 Uiso 1 1 calc R . .
C15B C 0.3507(4) 0.7183(3) 1.1199(3) 0.0518(16) Uani 1 1 d . . .
H15C H 0.3013 0.7100 1.0958 0.062 Uiso 1 1 calc R . .
H15D H 0.3280 0.7337 1.1549 0.062 Uiso 1 1 calc R . .
C16B C 0.4013(4) 0.6511(3) 1.1262(2) 0.0502(16) Uani 1 1 d . . .
H16C H 0.4568 0.6614 1.1441 0.060 Uiso 1 1 calc R . .
H16D H 0.3687 0.6168 1.1485 0.060 Uiso 1 1 calc R . .
C17B C 0.4550(4) 0.5468(3) 0.9271(2) 0.0425(14) Uani 1 1 d . . .
H17C H 0.4302 0.4988 0.9210 0.051 Uiso 1 1 calc R . .
H17D H 0.5179 0.5444 0.9205 0.051 Uiso 1 1 calc R . .
C18B C 0.4141(4) 0.5998(3) 0.8904(2) 0.0406(14) Uani 1 1 d . . .
H18C H 0.3517 0.6026 0.8985 0.049 Uiso 1 1 calc R . .
H18D H 0.4201 0.5825 0.8534 0.049 Uiso 1 1 calc R . .
C19B C 0.3935(4) 0.7242(3) 0.8633(2) 0.0408(14) Uani 1 1 d . . .
H19C H 0.3888 0.7072 0.8261 0.049 Uiso 1 1 calc R . .
H19D H 0.3351 0.7226 0.8792 0.049 Uiso 1 1 calc R . .
C20B C 0.4240(4) 0.8001(3) 0.8628(2) 0.0403(13) Uani 1 1 d . . .
H20C H 0.4828 0.8027 0.8475 0.048 Uiso 1 1 calc R . .
H20D H 0.3850 0.8294 0.8406 0.048 Uiso 1 1 calc R . .
C21B C 0.5442(3) 0.6770(3) 0.8755(2) 0.0433(14) Uani 1 1 d . . .
H21C H 0.5682 0.6281 0.8738 0.052 Uiso 1 1 calc R . .
H21D H 0.5461 0.6975 0.8392 0.052 Uiso 1 1 calc R . .
C22B C 0.5985(4) 0.7211(3) 0.9115(2) 0.0478(15) Uani 1 1 d . . .
H22C H 0.6574 0.7260 0.8966 0.057 Uiso 1 1 calc R . .
H22D H 0.5733 0.7694 0.9153 0.057 Uiso 1 1 calc R . .
C23B C 0.6303(5) 0.7354(4) 1.0037(3) 0.069(2) Uani 1 1 d . . .
H23C H 0.5901 0.7764 1.0055 0.083 Uiso 1 1 calc R . .
H23D H 0.6883 0.7540 0.9948 0.083 Uiso 1 1 calc R . .
C24B C 0.6335(5) 0.6992(4) 1.0567(3) 0.068(2) Uani 1 1 d . . .
H24C H 0.6471 0.7351 1.0843 0.082 Uiso 1 1 calc R . .
H24D H 0.5758 0.6793 1.0648 0.082 Uiso 1 1 calc R . .
C25B C 0.6971(6) 0.6421(4) 1.0590(3) 0.079(2) Uani 1 1 d . . .
H25C H 0.7532 0.6606 1.0461 0.095 Uiso 1 1 calc R . .
H25D H 0.6790 0.6032 1.0349 0.095 Uiso 1 1 calc R . .
C26B C 0.7096(5) 0.6112(5) 1.1160(3) 0.086(3) Uani 1 1 d . . .
H26D H 0.7519 0.5724 1.1149 0.129 Uiso 1 1 calc R . .
H26E H 0.6543 0.5928 1.1292 0.129 Uiso 1 1 calc R . .
H26F H 0.7303 0.6489 1.1398 0.129 Uiso 1 1 calc R . .
C27B C 0.5605(4) 0.3709(3) 0.2542(2) 0.0471(15) Uani 1 1 d . . .
C28B C 0.6368(5) 0.4054(3) 0.2485(4) 0.077(2) Uani 1 1 d . . .
H28A H 0.6885 0.3788 0.2444 0.093 Uiso 1 1 calc R . .
C29B C 0.6399(4) 0.4795(3) 0.2486(4) 0.074(3) Uani 1 1 d . . .
H29A H 0.6937 0.5029 0.2439 0.089 Uiso 1 1 calc R . .
C30B C 0.5670(4) 0.5189(3) 0.2553(2) 0.0440(14) Uani 1 1 d . . .
C31B C 0.4887(5) 0.4837(3) 0.2606(3) 0.0602(18) Uani 1 1 d . . .
H31A H 0.4370 0.5105 0.2647 0.072 Uiso 1 1 calc R . .
C32B C 0.4853(5) 0.4108(3) 0.2600(3) 0.0612(19) Uani 1 1 d . . .
H32A H 0.4313 0.3872 0.2636 0.073 Uiso 1 1 calc R . .
C33B C 0.5575(5) 0.2902(3) 0.2518(3) 0.0534(16) Uani 1 1 d . . .
C34B C 0.5736(4) 0.5984(3) 0.2531(2) 0.0425(14) Uani 1 1 d . . .
N1A N 0.7769(3) 0.1578(2) 0.89779(18) 0.0385(11) Uani 1 1 d D . .
H1A H 0.776(4) 0.177(3) 0.9299(12) 0.046 Uiso 1 1 d D . .
N1B N 0.4519(3) 0.6735(2) 0.89391(17) 0.0352(11) Uani 1 1 d D . .
H1B H 0.451(3) 0.691(3) 0.9265(11) 0.042 Uiso 1 1 d D . .
O12 O 0.2011(3) 0.3956(2) 0.2605(2) 0.0691(13) Uani 1 1 d D . .
H12E H 0.234(3) 0.362(2) 0.265(3) 0.083 Uiso 1 1 d D . .
H12F H 0.152(2) 0.381(3) 0.252(3) 0.083 Uiso 1 1 d D . .
O13 O 0.7979(3) 0.2354(3) 0.2637(3) 0.0863(17) Uani 1 1 d D . .
H13E H 0.833(3) 0.270(2) 0.258(4) 0.104 Uiso 1 1 d D . .
H13F H 0.7489(15) 0.253(2) 0.266(3) 0.104 Uiso 1 1 d D . .
O14 O 0.6822(4) 0.1096(3) 0.2415(2) 0.0747(15) Uani 1 1 d D . .
H14E H 0.711(4) 0.147(2) 0.244(3) 0.090 Uiso 1 1 d D . .
H14F H 0.6307(17) 0.118(4) 0.249(3) 0.090 Uiso 1 1 d D . .
O15 O 0.6929(4) 0.7807(3) 0.2200(3) 0.0852(17) Uani 1 1 d D . .
H15E H 0.722(4) 0.746(3) 0.231(3) 0.102 Uiso 1 1 d D . .
H15F H 0.6415(19) 0.772(4) 0.229(3) 0.102 Uiso 1 1 d D . .
O16 O 0.7622(4) 0.0125(3) 0.3042(2) 0.0810(16) Uani 1 1 d D . .
H16E H 0.727(4) 0.034(3) 0.284(3) 0.097 Uiso 1 1 d D . .
H16F H 0.766(5) -0.0299(17) 0.294(3) 0.097 Uiso 1 1 d D . .
O17 O 0.8462(5) 0.1416(4) 0.3451(3) 0.114(2) Uani 1 1 d D . .
H17E H 0.818(6) 0.103(3) 0.346(4) 0.136 Uiso 1 1 d D . .
H17F H 0.830(6) 0.165(4) 0.319(3) 0.136 Uiso 1 1 d D . .
O1A O 0.8029(3) 0.3564(2) 1.01000(14) 0.0467(10) Uani 1 1 d . . .
O2A O 0.8084(3) 0.2638(2) 1.09928(15) 0.0510(11) Uani 1 1 d . . .
O3A O 0.7956(3) 0.1114(2) 1.08253(15) 0.0500(10) Uani 1 1 d . . .
O4A O 0.7757(3) 0.0588(2) 0.98984(15) 0.0487(10) Uani 1 1 d . . .
O5A O 0.8118(3) 0.3092(2) 0.91388(14) 0.0460(10) Uani 1 1 d . . .
O6A O 0.6251(3) 0.1928(2) 0.95796(16) 0.0522(11) Uani 1 1 d . . .
O7A O 0.8427(3) 0.2008(2) -0.00810(17) 0.0569(12) Uani 1 1 d D . .
H7AA H 0.831(4) 0.2429(13) -0.001(3) 0.068 Uiso 1 1 d D . .
H7AB H 0.821(4) 0.174(2) 0.013(2) 0.068 Uiso 1 1 d D . .
O8A O 1.0289(3) 0.36212(19) 0.23664(19) 0.0565(12) Uani 1 1 d . . .
O9A O 0.8874(3) 0.3570(2) 0.2369(2) 0.0620(12) Uani 1 1 d . . .
O10A O 0.8495(3) 0.72332(19) 0.26840(17) 0.0523(11) Uani 1 1 d . . .
O11A O 0.9922(3) 0.7299(2) 0.27216(19) 0.0566(12) Uani 1 1 d D . .
H11C H 0.978(4) 0.7725(15) 0.272(3) 0.068 Uiso 1 1 d D . .
O1B O 0.4253(3) 0.86893(19) 1.01322(14) 0.0436(9) Uani 1 1 d . . .
O2B O 0.4051(2) 0.7722(2) 1.09856(15) 0.0456(10) Uani 1 1 d . . .
O3B O 0.4171(3) 0.6207(2) 1.07452(14) 0.0435(9) Uani 1 1 d . . .
O4B O 0.4387(2) 0.5694(2) 0.98066(14) 0.0434(9) Uani 1 1 d . . .
O5B O 0.4247(3) 0.82642(19) 0.91565(13) 0.0425(9) Uani 1 1 d . . .
O6B O 0.6019(3) 0.6867(2) 0.96178(16) 0.0520(11) Uani 1 1 d . . .
O7B O 0.3852(3) 0.7157(2) 0.98686(16) 0.0495(11) Uani 1 1 d D . .
H7BA H 0.400(4) 0.688(2) 1.0099(18) 0.059 Uiso 1 1 d D . .
H7BB H 0.403(4) 0.7554(15) 0.991(2) 0.059 Uiso 1 1 d D . .
O8B O 0.4838(3) 0.2610(2) 0.2528(2) 0.0622(12) Uani 1 1 d . . .
O9B O 0.6263(3) 0.2572(2) 0.2489(2) 0.0677(13) Uani 1 1 d . . .
O10B O 0.6440(3) 0.62825(19) 0.25454(18) 0.0550(11) Uani 1 1 d . . .
O11B O 0.5010(3) 0.6309(2) 0.24844(19) 0.0585(11) Uani 1 1 d . . .
H11D H 0.5015 0.6762 0.2477 0.070 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C1A O1A 1.378(6) . ?
C1A C6A 1.378(8) . ?
C1A C2A 1.396(8) . ?
C2A O5A 1.366(7) . ?
C2A C3A 1.386(8) . ?
C3A C4A 1.399(9) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.366(9) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.390(8) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A O3A 1.364(7) . ?
C7A C12A 1.391(8) . ?
C7A C8A 1.409(8) . ?
C8A O4A 1.368(7) . ?
C8A C9A 1.391(8) . ?
C9A C10A 1.397(9) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.375(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.381(9) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A O1A 1.435(6) . ?
C13A C14A 1.483(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A O2A 1.421(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A O2A 1.432(7) . ?
C15A C16A 1.507(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O3A 1.437(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A O4A 1.436(7) . ?
C17A C18A 1.498(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A N1A 1.506(7) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N1A 1.490(7) . ?
C19A C20A 1.505(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A O5A 1.442(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.517(8) . ?
C21A N1A 1.523(7) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A O6A 1.410(7) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A O6A 1.420(7) . ?
C23A C24A 1.559(10) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.435(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.513(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.357(8) . ?
C27A C32A 1.389(8) . ?
C27A C33A 1.517(7) . ?
C28A C29A 1.387(7) . ?
C28A H28B 0.9500 . ?
C29A C30A 1.384(7) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.389(8) . ?
C30A C34A 1.510(7) . ?
C31A C32A 1.388(7) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
C33A O9A 1.211(6) . ?
C33A O8A 1.272(6) . ?
C34A O10A 1.213(6) . ?
C34A O11A 1.291(7) . ?
C1B C6B 1.371(8) . ?
C1B O1B 1.386(6) . ?
C1B C2B 1.399(8) . ?
C2B O5B 1.364(6) . ?
C2B C3B 1.381(7) . ?
C3B C4B 1.380(8) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.383(8) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(8) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B O3B 1.362(6) . ?
C7B C12B 1.369(7) . ?
C7B C8B 1.419(8) . ?
C8B O4B 1.372(6) . ?
C8B C9B 1.374(8) . ?
C9B C10B 1.389(8) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.391(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B O1B 1.433(6) . ?
C13B C14B 1.502(8) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B O2B 1.405(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O2B 1.421(7) . ?
C15B C16B 1.493(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B O3B 1.440(7) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B O4B 1.434(6) . ?
C17B C18B 1.497(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B N1B 1.503(7) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.499(8) . ?
C19B N1B 1.521(7) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B O5B 1.417(6) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.485(8) . ?
C21B N1B 1.505(7) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B O6B 1.420(7) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B O6B 1.460(8) . ?
C23B C24B 1.495(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.457(10) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.558(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.356(9) . ?
C27B C32B 1.392(9) . ?
C27B C33B 1.514(8) . ?
C28B C29B 1.388(8) . ?
C28B H28A 0.9500 . ?
C29B C30B 1.361(9) . ?
C29B H29A 0.9500 . ?
C30B C31B 1.388(9) . ?
C30B C34B 1.496(8) . ?
C31B C32B 1.368(8) . ?
C31B H31A 0.9500 . ?
C32B H32A 0.9500 . ?
C33B O9B 1.236(7) . ?
C33B O8B 1.266(7) . ?
C34B O10B 1.226(7) . ?
C34B O11B 1.285(7) . ?
N1A H1A 0.88(2) . ?
N1B H1B 0.88(2) . ?
O12 H12E 0.82(2) . ?
O12 H12F 0.84(2) . ?
O13 H13E 0.85(2) . ?
O13 H13F 0.83(2) . ?
O14 H14E 0.826(19) . ?
O14 H14F 0.84(2) . ?
O15 H15E 0.84(2) . ?
O15 H15F 0.84(2) . ?
O16 H16E 0.84(2) . ?
O16 H16F 0.84(2) . ?
O17 H17E 0.84(2) . ?
O17 H17F 0.84(2) . ?
O7A H7AA 0.83(2) . ?
O7A H7AB 0.81(2) . ?
O11A H11C 0.83(2) . ?
O7B H7BA 0.817(19) . ?
O7B H7BB 0.80(2) . ?
O11B H11D 0.8499 . ?

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
O1A C1A C6A 124.9(5) . . ?
O1A C1A C2A 115.2(5) . . ?
C6A C1A C2A 119.9(5) . . ?
O5A C2A C3A 124.5(5) . . ?
O5A C2A C1A 115.7(5) . . ?
C3A C2A C1A 119.8(5) . . ?
C2A C3A C4A 119.8(6) . . ?
C2A C3A H3AA 120.1 . . ?
C4A C3A H3AA 120.1 . . ?
C5A C4A C3A 119.9(6) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.6(6) . . ?
C4A C5A H5AA 119.7 . . ?
C6A C5A H5AA 119.7 . . ?
C1A C6A C5A 120.0(6) . . ?
C1A C6A H6AA 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
O3A C7A C12A 125.8(5) . . ?
O3A C7A C8A 115.0(5) . . ?
C12A C7A C8A 119.2(6) . . ?
O4A C8A C9A 125.9(5) . . ?
O4A C8A C7A 114.3(5) . . ?
C9A C8A C7A 119.7(5) . . ?
C8A C9A C10A 119.5(6) . . ?
C8A C9A H9AA 120.3 . . ?
C10A C9A H9AA 120.3 . . ?
C11A C10A C9A 121.0(6) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 119.7(6) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A C7A 121.0(6) . . ?
C11A C12A H12A 119.5 . . ?
C7A C12A H12A 119.5 . . ?
O1A C13A C14A 108.0(5) . . ?
O1A C13A H13A 110.1 . . ?
C14A C13A H13A 110.1 . . ?
O1A C13A H13B 110.1 . . ?
C14A C13A H13B 110.1 . . ?
H13A C13A H13B 108.4 . . ?
O2A C14A C13A 110.3(5) . . ?
O2A C14A H14A 109.6 . . ?
C13A C14A H14A 109.6 . . ?
O2A C14A H14B 109.6 . . ?
C13A C14A H14B 109.6 . . ?
H14A C14A H14B 108.1 . . ?
O2A C15A C16A 109.0(5) . . ?
O2A C15A H15A 109.9 . . ?
C16A C15A H15A 109.9 . . ?
O2A C15A H15B 109.9 . . ?
C16A C15A H15B 109.9 . . ?
H15A C15A H15B 108.3 . . ?
O3A C16A C15A 108.1(5) . . ?
O3A C16A H16A 110.1 . . ?
C15A C16A H16A 110.1 . . ?
O3A C16A H16B 110.1 . . ?
C15A C16A H16B 110.1 . . ?
H16A C16A H16B 108.4 . . ?
O4A C17A C18A 106.8(5) . . ?
O4A C17A H17A 110.4 . . ?
C18A C17A H17A 110.4 . . ?
O4A C17A H17B 110.4 . . ?
C18A C17A H17B 110.4 . . ?
H17A C17A H17B 108.6 . . ?
C17A C18A N1A 115.4(5) . . ?
C17A C18A H18A 108.4 . . ?
N1A C18A H18A 108.4 . . ?
C17A C18A H18B 108.4 . . ?
N1A C18A H18B 108.4 . . ?
H18A C18A H18B 107.5 . . ?
N1A C19A C20A 114.2(5) . . ?
N1A C19A H19A 108.7 . . ?
C20A C19A H19A 108.7 . . ?
N1A C19A H19B 108.7 . . ?
C20A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
O5A C20A C19A 107.4(5) . . ?
O5A C20A H20A 110.2 . . ?
C19A C20A H20A 110.2 . . ?
O5A C20A H20B 110.2 . . ?
C19A C20A H20B 110.2 . . ?
H20A C20A H20B 108.5 . . ?
C22A C21A N1A 111.4(5) . . ?
C22A C21A H21A 109.3 . . ?
N1A C21A H21A 109.3 . . ?
C22A C21A H21B 109.3 . . ?
N1A C21A H21B 109.3 . . ?
H21A C21A H21B 108.0 . . ?
O6A C22A C21A 107.7(5) . . ?
O6A C22A H22A 110.2 . . ?
C21A C22A H22A 110.2 . . ?
O6A C22A H22B 110.2 . . ?
C21A C22A H22B 110.2 . . ?
H22A C22A H22B 108.5 . . ?
O6A C23A C24A 108.1(6) . . ?
O6A C23A H23A 110.1 . . ?
C24A C23A H23A 110.1 . . ?
O6A C23A H23B 110.1 . . ?
C24A C23A H23B 110.1 . . ?
H23A C23A H23B 108.4 . . ?
C25A C24A C23A 114.8(6) . . ?
C25A C24A H24A 108.6 . . ?
C23A C24A H24A 108.6 . . ?
C25A C24A H24B 108.6 . . ?
C23A C24A H24B 108.6 . . ?
H24A C24A H24B 107.6 . . ?
C24A C25A C26A 114.4(7) . . ?
C24A C25A H25A 108.7 . . ?
C26A C25A H25A 108.7 . . ?
C24A C25A H25B 108.7 . . ?
C26A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C32A 119.5(5) . . ?
C28A C27A C33A 118.0(5) . . ?
C32A C27A C33A 122.4(5) . . ?
C27A C28A C29A 122.1(6) . . ?
C27A C28A H28B 118.9 . . ?
C29A C28A H28B 118.9 . . ?
C30A C29A C28A 118.6(5) . . ?
C30A C29A H29B 120.7 . . ?
C28A C29A H29B 120.7 . . ?
C29A C30A C31A 120.0(5) . . ?
C29A C30A C34A 118.4(5) . . ?
C31A C30A C34A 121.6(5) . . ?
C32A C31A C30A 120.3(5) . . ?
C32A C31A H31B 119.9 . . ?
C30A C31A H31B 119.9 . . ?
C31A C32A C27A 119.5(5) . . ?
C31A C32A H32B 120.3 . . ?
C27A C32A H32B 120.3 . . ?
O9A C33A O8A 124.1(5) . . ?
O9A C33A C27A 118.2(5) . . ?
O8A C33A C27A 117.7(5) . . ?
O10A C34A O11A 124.6(5) . . ?
O10A C34A C30A 122.1(5) . . ?
O11A C34A C30A 113.2(5) . . ?
C6B C1B O1B 125.1(5) . . ?
C6B C1B C2B 120.0(5) . . ?
O1B C1B C2B 114.9(5) . . ?
O5B C2B C3B 125.0(5) . . ?
O5B C2B C1B 115.9(5) . . ?
C3B C2B C1B 119.2(5) . . ?
C4B C3B C2B 120.8(5) . . ?
C4B C3B H3BA 119.6 . . ?
C2B C3B H3BA 119.6 . . ?
C3B C4B C5B 119.5(5) . . ?
C3B C4B H4BA 120.3 . . ?
C5B C4B H4BA 120.3 . . ?
C6B C5B C4B 120.2(6) . . ?
C6B C5B H5BA 119.9 . . ?
C4B C5B H5BA 119.9 . . ?
C1B C6B C5B 120.3(6) . . ?
C1B C6B H6BA 119.9 . . ?
C5B C6B H6BA 119.9 . . ?
O3B C7B C12B 125.1(5) . . ?
O3B C7B C8B 115.4(5) . . ?
C12B C7B C8B 119.5(5) . . ?
O4B C8B C9B 125.9(5) . . ?
O4B C8B C7B 114.3(5) . . ?
C9B C8B C7B 119.8(5) . . ?
C8B C9B C10B 119.7(6) . . ?
C8B C9B H9BA 120.2 . . ?
C10B C9B H9BA 120.2 . . ?
C9B C10B C11B 120.7(6) . . ?
C9B C10B H10B 119.6 . . ?
C11B C10B H10B 119.6 . . ?
C12B C11B C10B 119.3(6) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C7B C12B C11B 121.1(6) . . ?
C7B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
O1B C13B C14B 107.3(4) . . ?
O1B C13B H13C 110.3 . . ?
C14B C13B H13C 110.3 . . ?
O1B C13B H13D 110.3 . . ?
C14B C13B H13D 110.3 . . ?
H13C C13B H13D 108.5 . . ?
O2B C14B C13B 110.3(5) . . ?
O2B C14B H14C 109.6 . . ?
C13B C14B H14C 109.6 . . ?
O2B C14B H14D 109.6 . . ?
C13B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
O2B C15B C16B 109.2(5) . . ?
O2B C15B H15C 109.8 . . ?
C16B C15B H15C 109.8 . . ?
O2B C15B H15D 109.8 . . ?
C16B C15B H15D 109.8 . . ?
H15C C15B H15D 108.3 . . ?
O3B C16B C15B 109.1(5) . . ?
O3B C16B H16C 109.9 . . ?
C15B C16B H16C 109.9 . . ?
O3B C16B H16D 109.9 . . ?
C15B C16B H16D 109.9 . . ?
H16C C16B H16D 108.3 . . ?
O4B C17B C18B 107.9(4) . . ?
O4B C17B H17C 110.1 . . ?
C18B C17B H17C 110.1 . . ?
O4B C17B H17D 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
C17B C18B N1B 114.1(4) . . ?
C17B C18B H18C 108.7 . . ?
N1B C18B H18C 108.7 . . ?
C17B C18B H18D 108.7 . . ?
N1B C18B H18D 108.7 . . ?
H18C C18B H18D 107.6 . . ?
C20B C19B N1B 114.2(4) . . ?
C20B C19B H19C 108.7 . . ?
N1B C19B H19C 108.7 . . ?
C20B C19B H19D 108.7 . . ?
N1B C19B H19D 108.7 . . ?
H19C C19B H19D 107.6 . . ?
O5B C20B C19B 109.0(4) . . ?
O5B C20B H20C 109.9 . . ?
C19B C20B H20C 109.9 . . ?
O5B C20B H20D 109.9 . . ?
C19B C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
C22B C21B N1B 112.1(5) . . ?
C22B C21B H21C 109.2 . . ?
N1B C21B H21C 109.2 . . ?
C22B C21B H21D 109.2 . . ?
N1B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
O6B C22B C21B 108.1(5) . . ?
O6B C22B H22C 110.1 . . ?
C21B C22B H22C 110.1 . . ?
O6B C22B H22D 110.1 . . ?
C21B C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
O6B C23B C24B 111.7(6) . . ?
O6B C23B H23C 109.3 . . ?
C24B C23B H23C 109.3 . . ?
O6B C23B H23D 109.3 . . ?
C24B C23B H23D 109.3 . . ?
H23C C23B H23D 107.9 . . ?
C25B C24B C23B 113.0(7) . . ?
C25B C24B H24C 109.0 . . ?
C23B C24B H24C 109.0 . . ?
C25B C24B H24D 109.0 . . ?
C23B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C24B C25B C26B 113.2(7) . . ?
C24B C25B H25C 108.9 . . ?
C26B C25B H25C 108.9 . . ?
C24B C25B H25D 108.9 . . ?
C26B C25B H25D 108.9 . . ?
H25C C25B H25D 107.7 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C32B 119.0(6) . . ?
C28B C27B C33B 120.0(6) . . ?
C32B C27B C33B 121.0(6) . . ?
C27B C28B C29B 120.5(7) . . ?
C27B C28B H28A 119.8 . . ?
C29B C28B H28A 119.8 . . ?
C30B C29B C28B 120.9(6) . . ?
C30B C29B H29A 119.5 . . ?
C28B C29B H29A 119.5 . . ?
C29B C30B C31B 118.7(5) . . ?
C29B C30B C34B 118.7(6) . . ?
C31B C30B C34B 122.5(6) . . ?
C32B C31B C30B 120.5(6) . . ?
C32B C31B H31A 119.8 . . ?
C30B C31B H31A 119.8 . . ?
C31B C32B C27B 120.4(6) . . ?
C31B C32B H32A 119.8 . . ?
C27B C32B H32A 119.8 . . ?
O9B C33B O8B 124.2(6) . . ?
O9B C33B C27B 118.4(6) . . ?
O8B C33B C27B 117.3(6) . . ?
O10B C34B O11B 124.5(5) . . ?
O10B C34B C30B 121.0(6) . . ?
O11B C34B C30B 114.5(6) . . ?
C19A N1A C18A 108.0(4) . . ?
C19A N1A C21A 112.9(4) . . ?
C18A N1A C21A 112.3(4) . . ?
C19A N1A H1A 105(4) . . ?
C18A N1A H1A 110(4) . . ?
C21A N1A H1A 108(4) . . ?
C18B N1B C21B 113.2(4) . . ?
C18B N1B C19B 108.2(4) . . ?
C21B N1B C19B 112.5(4) . . ?
C18B N1B H1B 113(4) . . ?
C21B N1B H1B 107(4) . . ?
C19B N1B H1B 103(4) . . ?
H12E O12 H12F 110(4) . . ?
H13E O13 H13F 107(4) . . ?
H14E O14 H14F 109(4) . . ?
H15E O15 H15F 106(4) . . ?
H16E O16 H16F 107(4) . . ?
H17E O17 H17F 107(4) . . ?
C1A O1A C13A 117.6(4) . . ?
C14A O2A C15A 111.2(4) . . ?
C7A O3A C16A 116.8(4) . . ?
C8A O4A C17A 116.7(4) . . ?
C2A O5A C20A 118.0(4) . . ?
C22A O6A C23A 112.5(5) . . ?
H7AA O7A H7AB 112(4) . . ?
C34A O11A H11C 105(5) . . ?
C1B O1B C13B 117.7(4) . . ?
C14B O2B C15B 111.3(4) . . ?
C7B O3B C16B 117.4(4) . . ?
C8B O4B C17B 117.4(4) . . ?
C2B O5B C20B 117.5(4) . . ?
C22B O6B C23B 111.7(5) . . ?
H7BA O7B H7BB 114(4) . . ?
C34B O11B H11D 117.7 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_DBAC18C6-7
_database_code_depnum_ccdc_archive 'CCDC 1060649'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H36 N O5), C8 H4 O4, 13(H2 O)'
_chemical_formula_sum            'C58 H102 N2 O27'
_chemical_formula_weight         1259.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9024(13)
_cell_length_b                   12.9804(16)
_cell_length_c                   31.537(4)
_cell_angle_alpha                82.392(4)
_cell_angle_beta                 85.834(4)
_cell_angle_gamma                68.262(4)
_cell_volume                     4861.4(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5611
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39452
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16713
_reflns_number_gt                7011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+4.8140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16713
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C26 C 0.2777(4) 0.7632(5) 0.23072(16) 0.0323(13) Uani 1 1 d . . .
C27 C 0.2787(5) 0.8642(5) 0.21104(18) 0.0496(17) Uani 1 1 d . . .
H27A H 0.2472 0.9288 0.2256 0.060 Uiso 1 1 calc R . .
C28 C 0.3243(5) 0.8725(5) 0.17078(18) 0.0528(18) Uani 1 1 d . . .
H28A H 0.3234 0.9430 0.1577 0.063 Uiso 1 1 calc R . .
C29 C 0.3716(4) 0.7800(5) 0.14896(17) 0.0370(14) Uani 1 1 d . . .
C30 C 0.3727(4) 0.6785(5) 0.16880(18) 0.0403(15) Uani 1 1 d . . .
H30A H 0.4060 0.6136 0.1545 0.048 Uiso 1 1 calc R . .
C31 C 0.3262(4) 0.6700(5) 0.20904(17) 0.0340(13) Uani 1 1 d . . .
H31A H 0.3274 0.5994 0.2222 0.041 Uiso 1 1 calc R . .
C32 C 0.2240(4) 0.7535(5) 0.27433(17) 0.0377(14) Uani 1 1 d . . .
C33 C 0.4213(5) 0.7893(7) 0.10445(19) 0.0483(17) Uani 1 1 d . . .
C34 C -0.0011(4) 0.6028(4) 0.47980(16) 0.0246(12) Uani 1 1 d . . .
C35 C -0.0268(4) 0.5895(4) 0.52260(16) 0.0318(13) Uani 1 1 d . . .
H35A H -0.0457 0.6515 0.5385 0.038 Uiso 1 1 calc R . .
C36 C 0.0261(4) 0.5107(4) 0.45697(15) 0.0298(13) Uani 1 1 d . . .
H36A H 0.0441 0.5175 0.4272 0.036 Uiso 1 1 calc R . .
C37 C -0.0003(4) 0.7131(5) 0.45721(18) 0.0310(13) Uani 1 1 d . . .
C1A C 0.5174(5) 0.7973(4) 0.43269(18) 0.0379(14) Uani 1 1 d . . .
C2A C 0.6312(5) 0.7315(5) 0.42937(17) 0.0355(14) Uani 1 1 d . . .
C3A C 0.6902(6) 0.6858(5) 0.46600(19) 0.0507(17) Uani 1 1 d . . .
H3AA H 0.7671 0.6405 0.4640 0.061 Uiso 1 1 calc R . .
C4A C 0.6397(7) 0.7045(7) 0.5053(2) 0.073(2) Uani 1 1 d . . .
H4AA H 0.6821 0.6732 0.5304 0.088 Uiso 1 1 calc R . .
C5A C 0.5293(8) 0.7675(6) 0.5089(2) 0.078(3) Uani 1 1 d . . .
H5AA H 0.4942 0.7794 0.5363 0.094 Uiso 1 1 calc R . .
C6A C 0.4691(6) 0.8137(5) 0.4724(2) 0.0597(19) Uani 1 1 d . . .
H6AA H 0.3921 0.8581 0.4749 0.072 Uiso 1 1 calc R . .
C7A C 0.5704(4) 1.1664(4) 0.26907(16) 0.0283(12) Uani 1 1 d . . .
C8A C 0.6811(4) 1.1203(4) 0.28102(15) 0.0256(12) Uani 1 1 d . . .
C9A C 0.7505(4) 1.1791(5) 0.26947(16) 0.0335(13) Uani 1 1 d . . .
H9AA H 0.8260 1.1489 0.2780 0.040 Uiso 1 1 calc R . .
C10A C 0.7098(5) 1.2814(5) 0.24555(18) 0.0400(14) Uani 1 1 d . . .
H10A H 0.7576 1.3220 0.2378 0.048 Uiso 1 1 calc R . .
C11A C 0.6025(5) 1.3254(5) 0.23276(18) 0.0441(15) Uani 1 1 d . . .
H11A H 0.5760 1.3953 0.2155 0.053 Uiso 1 1 calc R . .
C12A C 0.5320(4) 1.2678(5) 0.24499(16) 0.0357(14) Uani 1 1 d . . .
H12A H 0.4564 1.2991 0.2366 0.043 Uiso 1 1 calc R . .
C13A C 0.3488(4) 0.9085(5) 0.3966(2) 0.0546(19) Uani 1 1 d . . .
H13A H 0.3377 0.9699 0.4141 0.065 Uiso 1 1 calc R . .
H13B H 0.3058 0.8631 0.4103 0.065 Uiso 1 1 calc R . .
C14A C 0.3092(5) 0.9550(5) 0.3528(2) 0.0502(17) Uani 1 1 d . . .
H14A H 0.3335 0.8948 0.3339 0.060 Uiso 1 1 calc R . .
H14B H 0.2266 0.9880 0.3532 0.060 Uiso 1 1 calc R . .
C15A C 0.3364(4) 1.0715(5) 0.29212(19) 0.0413(15) Uani 1 1 d . . .
H15A H 0.2555 1.1036 0.2866 0.050 Uiso 1 1 calc R . .
H15B H 0.3705 1.0055 0.2762 0.050 Uiso 1 1 calc R . .
C16A C 0.3877(4) 1.1561(5) 0.27683(18) 0.0365(14) Uani 1 1 d . . .
H16A H 0.3720 1.1827 0.2462 0.044 Uiso 1 1 calc R . .
H16B H 0.3566 1.2209 0.2934 0.044 Uiso 1 1 calc R . .
C17A C 0.8303(4) 0.9609(4) 0.31067(16) 0.0285(13) Uani 1 1 d . . .
H17A H 0.8580 1.0052 0.3270 0.034 Uiso 1 1 calc R . .
H17B H 0.8715 0.9518 0.2828 0.034 Uiso 1 1 calc R . .
C18A C 0.8477(4) 0.8497(4) 0.33506(15) 0.0281(12) Uani 1 1 d . . .
H18A H 0.8171 0.8608 0.3645 0.034 Uiso 1 1 calc R . .
H18B H 0.9289 0.8067 0.3370 0.034 Uiso 1 1 calc R . .
C19A C 0.8245(4) 0.6668(4) 0.33809(16) 0.0295(13) Uani 1 1 d . . .
H19A H 0.9061 0.6271 0.3350 0.035 Uiso 1 1 calc R . .
H19B H 0.7874 0.6266 0.3239 0.035 Uiso 1 1 calc R . .
C20A C 0.7927(4) 0.6628(4) 0.38448(17) 0.0337(13) Uani 1 1 d . . .
H20A H 0.8135 0.5843 0.3974 0.040 Uiso 1 1 calc R . .
H20B H 0.8324 0.6990 0.3995 0.040 Uiso 1 1 calc R . .
C21A C 0.8119(4) 0.7821(4) 0.26838(15) 0.0286(13) Uani 1 1 d . . .
H21A H 0.7819 0.8603 0.2549 0.034 Uiso 1 1 calc R . .
H21B H 0.7680 0.7422 0.2581 0.034 Uiso 1 1 calc R . .
C22A C 0.9319(4) 0.7290(4) 0.25355(16) 0.0330(13) Uani 1 1 d . . .
H22A H 0.9616 0.6492 0.2651 0.040 Uiso 1 1 calc R . .
H22B H 0.9776 0.7662 0.2644 0.040 Uiso 1 1 calc R . .
C23A C 0.9389(4) 0.7401(4) 0.20508(16) 0.0328(13) Uani 1 1 d . . .
H23A H 0.8907 0.7052 0.1946 0.039 Uiso 1 1 calc R . .
H23B H 0.9100 0.8202 0.1939 0.039 Uiso 1 1 calc R . .
C24A C 1.0561(4) 0.6862(6) 0.18795(17) 0.0528(18) Uani 1 1 d . . .
H24A H 1.1040 0.7214 0.1985 0.063 Uiso 1 1 calc R . .
H24B H 1.0849 0.6063 0.1994 0.063 Uiso 1 1 calc R . .
C25A C 1.0657(5) 0.6953(6) 0.14010(18) 0.0612(19) Uani 1 1 d . . .
H25A H 1.1438 0.6582 0.1313 0.092 Uiso 1 1 calc R . .
H25B H 1.0398 0.7742 0.1284 0.092 Uiso 1 1 calc R . .
H25C H 1.0198 0.6594 0.1293 0.092 Uiso 1 1 calc R . .
C1B C 0.8313(4) 0.4970(4) 0.23668(17) 0.0329(13) Uani 1 1 d . . .
C2B C 0.7164(4) 0.5670(4) 0.23756(17) 0.0308(13) Uani 1 1 d . . .
C3B C 0.6653(5) 0.6203(5) 0.19999(18) 0.0454(16) Uani 1 1 d . . .
H3BA H 0.5887 0.6672 0.2004 0.055 Uiso 1 1 calc R . .
C4B C 0.7254(6) 0.6060(6) 0.16115(19) 0.0523(17) Uani 1 1 d . . .
H4BA H 0.6901 0.6429 0.1351 0.063 Uiso 1 1 calc R . .
C5B C 0.8361(6) 0.5377(6) 0.1611(2) 0.0593(19) Uani 1 1 d . . .
H5BA H 0.8771 0.5275 0.1348 0.071 Uiso 1 1 calc R . .
C6B C 0.8881(5) 0.4844(5) 0.19838(19) 0.0444(15) Uani 1 1 d . . .
H6BA H 0.9649 0.4381 0.1976 0.053 Uiso 1 1 calc R . .
C7B C 0.7539(4) 0.1371(4) 0.39860(16) 0.0292(13) Uani 1 1 d . . .
C8B C 0.6447(4) 0.1846(4) 0.38430(15) 0.0270(12) Uani 1 1 d . . .
C9B C 0.5745(4) 0.1258(5) 0.39350(18) 0.0375(14) Uani 1 1 d . . .
H9BA H 0.5006 0.1561 0.3832 0.045 Uiso 1 1 calc R . .
C10B C 0.6114(5) 0.0232(5) 0.41764(19) 0.0459(16) Uani 1 1 d . . .
H10B H 0.5624 -0.0165 0.4241 0.055 Uiso 1 1 calc R . .
C11B C 0.7181(5) -0.0223(5) 0.43240(18) 0.0449(15) Uani 1 1 d . . .
H11B H 0.7428 -0.0930 0.4491 0.054 Uiso 1 1 calc R . .
C12B C 0.7902(5) 0.0359(5) 0.42270(17) 0.0387(14) Uani 1 1 d . . .
H12B H 0.8642 0.0050 0.4329 0.046 Uiso 1 1 calc R . .
C13B C 0.9934(4) 0.3792(5) 0.27515(19) 0.0447(16) Uani 1 1 d . . .
H13C H 1.0379 0.4235 0.2620 0.054 Uiso 1 1 calc R . .
H13D H 1.0068 0.3162 0.2582 0.054 Uiso 1 1 calc R . .
C14B C 1.0264(4) 0.3363(5) 0.32017(19) 0.0438(16) Uani 1 1 d . . .
H14C H 1.1087 0.3031 0.3216 0.053 Uiso 1 1 calc R . .
H14D H 0.9991 0.3986 0.3381 0.053 Uiso 1 1 calc R . .
C15B C 0.9892(4) 0.2307(5) 0.38074(19) 0.0440(16) Uani 1 1 d . . .
H15C H 0.9528 0.3003 0.3943 0.053 Uiso 1 1 calc R . .
H15D H 1.0689 0.1990 0.3884 0.053 Uiso 1 1 calc R . .
C16B C 0.9346(4) 0.1494(5) 0.39672(19) 0.0422(15) Uani 1 1 d . . .
H16C H 0.9688 0.0805 0.3825 0.051 Uiso 1 1 calc R . .
H16D H 0.9439 0.1291 0.4280 0.051 Uiso 1 1 calc R . .
C17B C 0.4988(4) 0.3451(4) 0.35362(17) 0.0286(13) Uani 1 1 d . . .
H17C H 0.4562 0.3564 0.3811 0.034 Uiso 1 1 calc R . .
H17D H 0.4711 0.3005 0.3375 0.034 Uiso 1 1 calc R . .
C18B C 0.4841(4) 0.4543(4) 0.32857(16) 0.0307(13) Uani 1 1 d . . .
H18C H 0.4033 0.4978 0.3254 0.037 Uiso 1 1 calc R . .
H18D H 0.5174 0.4412 0.2996 0.037 Uiso 1 1 calc R . .
C19B C 0.5103(4) 0.6361(4) 0.32447(17) 0.0332(13) Uani 1 1 d . . .
H19C H 0.4286 0.6773 0.3258 0.040 Uiso 1 1 calc R . .
H19D H 0.5459 0.6768 0.3392 0.040 Uiso 1 1 calc R . .
C20B C 0.5483(4) 0.6371(5) 0.27877(17) 0.0365(14) Uani 1 1 d . . .
H20C H 0.5088 0.6027 0.2628 0.044 Uiso 1 1 calc R . .
H20D H 0.5321 0.7149 0.2656 0.044 Uiso 1 1 calc R . .
C21B C 0.5120(4) 0.5273(4) 0.39495(15) 0.0332(13) Uani 1 1 d . . .
H21C H 0.5528 0.5703 0.4051 0.040 Uiso 1 1 calc R . .
H21D H 0.5428 0.4504 0.4097 0.040 Uiso 1 1 calc R . .
C22B C 0.3921(4) 0.5781(5) 0.40852(17) 0.0422(15) Uani 1 1 d . . .
H22C H 0.3494 0.5355 0.3995 0.051 Uiso 1 1 calc R . .
H22D H 0.3596 0.6561 0.3950 0.051 Uiso 1 1 calc R . .
C23B C 0.3856(4) 0.5755(5) 0.45772(18) 0.0464(16) Uani 1 1 d . . .
H23C H 0.4194 0.4971 0.4707 0.056 Uiso 1 1 calc R . .
H23D H 0.4298 0.6171 0.4662 0.056 Uiso 1 1 calc R . .
C24B C 0.2700(4) 0.6242(5) 0.47466(18) 0.0502(17) Uani 1 1 d . . .
H24C H 0.2276 0.5786 0.4682 0.060 Uiso 1 1 calc R . .
H24D H 0.2341 0.7003 0.4597 0.060 Uiso 1 1 calc R . .
C25B C 0.2630(5) 0.6310(6) 0.52208(18) 0.0602(19) Uani 1 1 d . . .
H25D H 0.1846 0.6639 0.5313 0.090 Uiso 1 1 calc R . .
H25E H 0.3033 0.6776 0.5287 0.090 Uiso 1 1 calc R . .
H25F H 0.2967 0.5558 0.5372 0.090 Uiso 1 1 calc R . .
C1C C -0.0647(4) 0.5071(4) 0.93699(16) 0.0307(13) Uani 1 1 d . . .
C2C C 0.0442(4) 0.4601(4) 0.95265(16) 0.0324(13) Uani 1 1 d . . .
C3C C 0.1124(5) 0.5213(5) 0.94684(16) 0.0365(14) Uani 1 1 d . . .
H3CA H 0.1854 0.4907 0.9580 0.044 Uiso 1 1 calc R . .
C4C C 0.0749(5) 0.6275(5) 0.92472(18) 0.0458(16) Uani 1 1 d . . .
H4CA H 0.1222 0.6695 0.9207 0.055 Uiso 1 1 calc R . .
C5C C -0.0313(5) 0.6723(5) 0.90858(18) 0.0456(16) Uani 1 1 d . . .
H5CA H -0.0566 0.7447 0.8931 0.055 Uiso 1 1 calc R . .
C6C C -0.1009(5) 0.6122(5) 0.91494(17) 0.0408(15) Uani 1 1 d . . .
H6CA H -0.1741 0.6437 0.9040 0.049 Uiso 1 1 calc R . .
C7C C -0.1468(5) 0.1383(5) 1.09236(19) 0.0445(16) Uani 1 1 d . . .
C8C C -0.0333(5) 0.0707(5) 1.09116(18) 0.0416(15) Uani 1 1 d . . .
C9C C 0.0183(6) 0.0140(5) 1.1283(2) 0.0546(18) Uani 1 1 d . . .
H9CA H 0.0952 -0.0320 1.1278 0.066 Uiso 1 1 calc R . .
C10C C -0.0437(8) 0.0245(7) 1.1668(2) 0.080(3) Uani 1 1 d . . .
H10C H -0.0086 -0.0144 1.1927 0.096 Uiso 1 1 calc R . .
C11C C -0.1548(8) 0.0908(7) 1.1675(3) 0.078(2) Uani 1 1 d . . .
H11C H -0.1963 0.0972 1.1938 0.094 Uiso 1 1 calc R . .
C12C C -0.2061(6) 0.1475(5) 1.1305(2) 0.0606(19) Uani 1 1 d . . .
H12C H -0.2830 0.1935 1.1312 0.073 Uiso 1 1 calc R . .
C13C C -0.2433(4) 0.4944(4) 0.93523(18) 0.0400(15) Uani 1 1 d . . .
H13E H -0.2507 0.5164 0.9040 0.048 Uiso 1 1 calc R . .
H13F H -0.2781 0.5624 0.9499 0.048 Uiso 1 1 calc R . .
C14C C -0.2999(4) 0.4141(5) 0.9493(2) 0.0467(16) Uani 1 1 d . . .
H14E H -0.3794 0.4480 0.9416 0.056 Uiso 1 1 calc R . .
H14F H -0.2645 0.3459 0.9348 0.056 Uiso 1 1 calc R . .
C15C C -0.3406(5) 0.3065(5) 1.0090(2) 0.0559(18) Uani 1 1 d . . .
H15E H -0.3152 0.2451 0.9906 0.067 Uiso 1 1 calc R . .
H15F H -0.4229 0.3420 1.0076 0.067 Uiso 1 1 calc R . .
C16C C -0.3078(5) 0.2617(5) 1.0536(2) 0.0521(18) Uani 1 1 d . . .
H16E H -0.3200 0.3239 1.0708 0.062 Uiso 1 1 calc R . .
H16F H -0.3539 0.2187 1.0664 0.062 Uiso 1 1 calc R . .
C17C C 0.1357(4) 0.0032(5) 1.04985(18) 0.0401(15) Uani 1 1 d . . .
H17E H 0.1509 -0.0753 1.0618 0.048 Uiso 1 1 calc R . .
H17F H 0.1764 0.0346 1.0667 0.048 Uiso 1 1 calc R . .
C18C C 0.1731(4) 0.0085(4) 1.00410(18) 0.0374(14) Uani 1 1 d . . .
H18E H 0.2542 -0.0350 1.0023 0.045 Uiso 1 1 calc R . .
H18F H 0.1350 -0.0280 0.9884 0.045 Uiso 1 1 calc R . .
C19C C 0.2066(4) 0.1842(4) 1.00330(16) 0.0324(13) Uani 1 1 d . . .
H19E H 0.2875 0.1395 1.0050 0.039 Uiso 1 1 calc R . .
H19F H 0.1762 0.1925 1.0329 0.039 Uiso 1 1 calc R . .
C20C C 0.1911(4) 0.2968(4) 0.98052(17) 0.0325(13) Uani 1 1 d . . .
H20E H 0.2181 0.3390 0.9982 0.039 Uiso 1 1 calc R . .
H20F H 0.2338 0.2897 0.9530 0.039 Uiso 1 1 calc R . .
C21C C 0.1755(4) 0.1227(4) 0.93495(16) 0.0334(13) Uani 1 1 d . . .
H21E H 0.1489 0.2011 0.9216 0.040 Uiso 1 1 calc R . .
H21F H 0.1312 0.0854 0.9233 0.040 Uiso 1 1 calc R . .
C22C C 0.2963(4) 0.0667(5) 0.92149(17) 0.0359(14) Uani 1 1 d . . .
H22E H 0.3427 0.1010 0.9337 0.043 Uiso 1 1 calc R . .
H22F H 0.3228 -0.0135 0.9326 0.043 Uiso 1 1 calc R . .
C23C C 0.3081(4) 0.0792(5) 0.87329(16) 0.0370(14) Uani 1 1 d . . .
H23E H 0.2555 0.0517 0.8614 0.044 Uiso 1 1 calc R . .
H23F H 0.2869 0.1594 0.8627 0.044 Uiso 1 1 calc R . .
C24C C 0.4245(4) 0.0167(6) 0.85709(19) 0.0564(18) Uani 1 1 d . . .
H24E H 0.4458 -0.0634 0.8677 0.068 Uiso 1 1 calc R . .
H24F H 0.4770 0.0445 0.8689 0.068 Uiso 1 1 calc R . .
C25C C 0.4356(5) 0.0290(6) 0.80890(19) 0.068(2) Uani 1 1 d . . .
H25J H 0.5125 -0.0138 0.8002 0.102 Uiso 1 1 calc R . .
H25K H 0.4171 0.1080 0.7982 0.102 Uiso 1 1 calc R . .
H25I H 0.3845 0.0008 0.7970 0.102 Uiso 1 1 calc R . .
N1A N 0.7946(3) 0.7819(3) 0.31580(13) 0.0255(10) Uani 1 1 d D . .
H1A H 0.7229(17) 0.814(4) 0.3207(14) 0.031 Uiso 1 1 d D . .
N1B N 0.5357(3) 0.5220(3) 0.34821(13) 0.0255(10) Uani 1 1 d D . .
H1B H 0.6072(17) 0.495(4) 0.3431(14) 0.031 Uiso 1 1 d D . .
N1C N 0.1517(3) 0.1228(4) 0.98229(14) 0.0300(11) Uani 1 1 d D . .
H1C H 0.0802(16) 0.155(3) 0.9865(14) 0.036 Uiso 1 1 d D . .
O7 O 0.2293(3) 0.6602(3) 0.29104(11) 0.0433(10) Uani 1 1 d . . .
O8 O 0.1748(4) 0.8416(4) 0.29157(13) 0.0708(14) Uani 1 1 d . . .
O9 O 0.3974(4) 0.8838(4) 0.08398(12) 0.0595(12) Uani 1 1 d . . .
O10 O 0.4853(4) 0.7001(4) 0.09010(13) 0.0649(13) Uani 1 1 d . . .
O11 O 0.0135(3) 0.7222(3) 0.41754(11) 0.0330(9) Uani 1 1 d . . .
O12 O -0.0151(3) 0.7893(3) 0.48056(11) 0.0373(9) Uani 1 1 d . . .
O1A O 0.4654(3) 0.8401(3) 0.39410(12) 0.0376(10) Uani 1 1 d . . .
O2A O 0.3535(3) 1.0384(3) 0.33684(12) 0.0402(10) Uani 1 1 d . . .
O3A O 0.5066(3) 1.1026(3) 0.28274(11) 0.0315(9) Uani 1 1 d . . .
O4A O 0.7138(2) 1.0163(3) 0.30403(10) 0.0292(8) Uani 1 1 d . . .
O5A O 0.6751(3) 0.7200(3) 0.38863(11) 0.0336(9) Uani 1 1 d . . .
O6A O 0.5713(3) 0.8729(3) 0.31300(12) 0.0345(9) Uani 1 1 d D . .
H6AB H 0.548(4) 0.869(4) 0.3380(7) 0.041 Uiso 1 1 d D . .
H6AC H 0.561(4) 0.935(2) 0.3026(13) 0.041 Uiso 1 1 d D . .
O1B O 0.8754(3) 0.4487(3) 0.27559(11) 0.0368(9) Uani 1 1 d . . .
O2B O 0.9803(3) 0.2547(3) 0.33578(13) 0.0409(10) Uani 1 1 d . . .
O3B O 0.8179(3) 0.2017(3) 0.38715(11) 0.0351(9) Uani 1 1 d . . .
O4B O 0.6156(2) 0.2879(3) 0.36131(11) 0.0296(9) Uani 1 1 d . . .
O5B O 0.6663(3) 0.5750(3) 0.27720(11) 0.0321(9) Uani 1 1 d . . .
O6B O 0.7565(3) 0.4289(3) 0.35462(12) 0.0333(9) Uani 1 1 d D . .
H6BB H 0.785(4) 0.429(4) 0.3309(8) 0.040 Uiso 1 1 d D . .
H6BC H 0.760(4) 0.366(2) 0.3648(13) 0.040 Uiso 1 1 d D . .
O1C O -0.1279(3) 0.4418(3) 0.94558(11) 0.0362(9) Uani 1 1 d . . .
O2C O -0.2911(3) 0.3864(3) 0.99426(14) 0.0470(11) Uani 1 1 d . . .
O3C O -0.1914(3) 0.1903(3) 1.05369(12) 0.0405(10) Uani 1 1 d . . .
O4C O 0.0175(3) 0.0671(3) 1.05179(11) 0.0359(9) Uani 1 1 d . . .
O5C O 0.0748(3) 0.3535(3) 0.97312(11) 0.0316(9) Uani 1 1 d . . .
O6C O 0.9301(3) 0.2152(3) 0.97522(12) 0.0361(9) Uani 1 1 d D . .
H6CB H 0.903(4) 0.210(4) 0.9992(8) 0.043 Uiso 1 1 d D . .
H6CC H 0.923(3) 0.2791(19) 0.9662(13) 0.043 Uiso 1 1 d D . .
O13 O 0.2342(4) 0.4590(4) 0.26248(13) 0.0550(11) Uani 1 1 d D . .
H13G H 0.245(5) 0.421(4) 0.2867(10) 0.066 Uiso 1 1 d D . .
H13H H 0.229(5) 0.523(2) 0.2656(16) 0.066 Uiso 1 1 d D . .
O14 O 0.0966(3) 0.5993(3) 0.35133(12) 0.0400(10) Uani 1 1 d D . .
H14G H 0.136(4) 0.628(4) 0.3360(12) 0.048 Uiso 1 1 d D . .
H14H H 0.083(4) 0.625(4) 0.3746(9) 0.048 Uiso 1 1 d D . .
O15 O 0.3047(3) 0.1076(4) 0.10084(14) 0.0511(11) Uani 1 1 d D . .
H15G H 0.337(4) 0.0413(18) 0.0970(18) 0.061 Uiso 1 1 d D . .
H15H H 0.332(4) 0.147(3) 0.0865(17) 0.061 Uiso 1 1 d D . .
O16 O 0.1121(3) 0.9230(4) 0.45278(13) 0.0465(10) Uani 1 1 d D . .
H16G H 0.108(4) 0.924(4) 0.4270(6) 0.056 Uiso 1 1 d D . .
H16H H 0.075(4) 0.891(4) 0.4667(12) 0.056 Uiso 1 1 d D . .
O17 O 0.0817(4) 0.8798(3) 0.37100(13) 0.0488(11) Uani 1 1 d D . .
H17G H 0.113(4) 0.857(4) 0.3480(10) 0.059 Uiso 1 1 d D . .
H17H H 0.070(4) 0.825(3) 0.3854(10) 0.059 Uiso 1 1 d D . .
O18 O 0.2801(4) 0.1982(3) 0.39986(14) 0.0524(11) Uani 1 1 d D . .
H18G H 0.260(5) 0.176(4) 0.4235(9) 0.063 Uiso 1 1 d D . .
H18H H 0.307(4) 0.150(3) 0.3843(13) 0.063 Uiso 1 1 d D . .
O19 O 0.1728(3) 0.1019(3) 0.46139(13) 0.0455(10) Uani 1 1 d D . .
H19G H 0.163(4) 0.042(2) 0.4625(17) 0.055 Uiso 1 1 d D . .
H19H H 0.130(4) 0.139(3) 0.4790(14) 0.055 Uiso 1 1 d D . .
O20 O 0.2531(3) 0.3913(3) 0.34971(13) 0.0469(11) Uani 1 1 d D . .
H20G H 0.249(4) 0.343(3) 0.3693(13) 0.056 Uiso 1 1 d D . .
H20H H 0.202(3) 0.452(2) 0.3540(16) 0.056 Uiso 1 1 d D . .
O21 O 0.5280(4) 0.6674(4) 0.87681(15) 0.0591(12) Uani 1 1 d D . .
H21G H 0.576(4) 0.658(5) 0.8574(14) 0.071 Uiso 1 1 d D . .
H21H H 0.496(4) 0.623(4) 0.8767(18) 0.071 Uiso 1 1 d D . .
O22 O 0.2867(4) 0.3803(4) 0.17981(14) 0.0657(13) Uani 1 1 d D . .
H22G H 0.277(5) 0.414(4) 0.2020(13) 0.079 Uiso 1 1 d D . .
H22H H 0.257(5) 0.332(4) 0.1866(18) 0.079 Uiso 1 1 d D . .
O24 O 0.0493(5) 0.0695(4) 0.27666(16) 0.0776(15) Uani 1 1 d D . .
H24G H 0.083(5) 0.0011(18) 0.2802(19) 0.093 Uiso 1 1 d D . .
H24H H 0.038(6) 0.094(5) 0.3005(12) 0.093 Uiso 1 1 d D . .
O25 O 0.2509(5) 0.1834(5) 0.18121(17) 0.0864(17) Uani 1 1 d D . .
H25G H 0.194(5) 0.172(7) 0.1925(19) 0.104 Uiso 1 1 d D . .
H25H H 0.261(5) 0.160(6) 0.1572(12) 0.104 Uiso 1 1 d D . .
O26 O 0.5886(3) 0.4777(4) 0.11456(16) 0.0873(17) Uani 1 1 d . . .
H26G H 0.5552 0.5467 0.1065 0.105 Uiso 1 1 d R . .
H26H H 0.6510 0.4673 0.1225 0.105 Uiso 1 1 d R . .
O27 O 0.0411(4) 0.1952(4) 0.20380(17) 0.1026(18) Uani 1 1 d . . .
H27G H 0.0423 0.1552 0.2275 0.123 Uiso 1 1 d R . .
H27H H 0.0151 0.1715 0.1848 0.123 Uiso 1 1 d R . .
O23 O 0.4432(7) 0.2292(7) 0.0563(3) 0.041(2) Uiso 0.50 1 d P A 1
H23K H 0.4516 0.2620 0.0767 0.049 Uiso 0.50 1 d PR A 1
H23L H 0.4277 0.2759 0.0339 0.049 Uiso 0.50 1 d PR A 1
O28 O 0.4774(8) 0.9295(8) 0.0058(3) 0.064(3) Uiso 0.50 1 d P B 1
H28D H 0.4545 0.9082 0.0300 0.077 Uiso 0.50 1 d PR B 1
H28E H 0.5036 0.8741 -0.0086 0.077 Uiso 0.50 1 d PR B 1
O23' O 0.3989(7) 0.2377(8) 0.0614(3) 0.051(3) Uiso 0.50 1 d P C 2
H23M H 0.4307 0.2614 0.0785 0.061 Uiso 0.50 1 d PR C 2
H23N H 0.4480 0.1994 0.0445 0.061 Uiso 0.50 1 d PR C 2
O28' O 0.4685(8) 0.8823(8) 0.0014(3) 0.066(3) Uiso 0.50 1 d P D 2
H28F H 0.4441 0.8790 0.0271 0.080 Uiso 0.50 1 d PR D 2
H28G H 0.4868 0.9394 -0.0035 0.080 Uiso 0.50 1 d PR D 2
O29 O 0.6064(5) 0.6213(5) 0.0176(2) 0.0299(16) Uiso 0.50 1 d P . .
H29G H 0.5709 0.6331 0.0414 0.036 Uiso 0.50 1 d PR . .
H29H H 0.6303 0.5517 0.0154 0.036 Uiso 0.50 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds 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
C26 C27 1.378(7) . ?
C26 C31 1.385(7) . ?
C26 C32 1.506(7) . ?
C27 C28 1.368(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.379(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(7) . ?
C29 C33 1.509(8) . ?
C30 C31 1.372(7) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 O7 1.235(6) . ?
C32 O8 1.258(6) . ?
C33 O9 1.247(7) . ?
C33 O10 1.266(7) . ?
C34 C35 1.370(6) . ?
C34 C36 1.397(6) . ?
C34 C37 1.516(7) . ?
C35 C36 1.370(7) 2_566 ?
C35 H35A 0.9500 . ?
C36 C35 1.370(7) 2_566 ?
C36 H36A 0.9500 . ?
C37 O11 1.247(6) . ?
C37 O12 1.260(6) . ?
C1A C6A 1.363(7) . ?
C1A O1A 1.380(6) . ?
C1A C2A 1.403(7) . ?
C2A O5A 1.369(6) . ?
C2A C3A 1.370(7) . ?
C3A C4A 1.367(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.359(10) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.375(9) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C12A 1.365(7) . ?
C7A O3A 1.380(6) . ?
C7A C8A 1.388(6) . ?
C8A O4A 1.375(6) . ?
C8A C9A 1.379(6) . ?
C9A C10A 1.373(7) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.357(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.382(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A O1A 1.438(6) . ?
C13A C14A 1.479(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A O2A 1.422(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A O2A 1.427(6) . ?
C15A C16A 1.492(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O3A 1.445(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A O4A 1.424(5) . ?
C17A C18A 1.489(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A N1A 1.504(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N1A 1.486(6) . ?
C19A C20A 1.490(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A O5A 1.426(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A N1A 1.496(6) . ?
C21A C22A 1.510(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.515(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.506(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.498(7) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C1B O1B 1.362(6) . ?
C1B C6B 1.363(7) . ?
C1B C2B 1.424(7) . ?
C2B O5B 1.364(6) . ?
C2B C3B 1.369(7) . ?
C3B C4B 1.397(8) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.374(8) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.366(8) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C12B 1.362(7) . ?
C7B O3B 1.379(6) . ?
C7B C8B 1.395(6) . ?
C8B O4B 1.369(6) . ?
C8B C9B 1.379(7) . ?
C9B C10B 1.376(7) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.371(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.395(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B O1B 1.454(5) . ?
C13B C14B 1.486(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B O2B 1.416(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B O2B 1.414(6) . ?
C15B C16B 1.492(7) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B O3B 1.440(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B O4B 1.434(5) . ?
C17B C18B 1.482(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B N1B 1.495(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.488(7) . ?
C19B N1B 1.499(6) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B O5B 1.435(5) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N1B 1.489(6) . ?
C21B C22B 1.495(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.544(7) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.478(7) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.504(7) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C1C O1C 1.370(6) . ?
C1C C6C 1.374(7) . ?
C1C C2C 1.406(7) . ?
C2C O5C 1.372(6) . ?
C2C C3C 1.377(7) . ?
C3C C4C 1.387(7) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.381(7) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.381(7) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C O3C 1.368(7) . ?
C7C C12C 1.374(8) . ?
C7C C8C 1.401(8) . ?
C8C O4C 1.360(6) . ?
C8C C9C 1.370(8) . ?
C9C C10C 1.399(9) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.372(10) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.364(9) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C O1C 1.431(5) . ?
C13C C14C 1.486(7) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C O2C 1.418(7) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C O2C 1.421(6) . ?
C15C C16C 1.478(8) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C O3C 1.443(6) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C O4C 1.442(6) . ?
C17C C18C 1.488(7) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C N1C 1.485(6) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C N1C 1.485(6) . ?
C19C C20C 1.489(7) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C O5C 1.427(5) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C N1C 1.502(6) . ?
C21C C22C 1.511(6) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C C23C 1.510(7) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.507(7) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.509(8) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25I 0.9800 . ?
N1A H1A 0.873(19) . ?
N1B H1B 0.868(19) . ?
N1C H1C 0.868(18) . ?
O6A H6AB 0.827(18) . ?
O6A H6AC 0.797(18) . ?
O6B H6BB 0.811(18) . ?
O6B H6BC 0.823(18) . ?
O6C H6CB 0.816(18) . ?
O6C H6CC 0.812(18) . ?
O13 H13G 0.844(19) . ?
O13 H13H 0.821(19) . ?
O14 H14G 0.830(19) . ?
O14 H14H 0.829(18) . ?
O15 H15G 0.826(19) . ?
O15 H15H 0.808(19) . ?
O16 H16G 0.816(18) . ?
O16 H16H 0.811(19) . ?
O17 H17G 0.841(19) . ?
O17 H17H 0.847(19) . ?
O18 H18G 0.824(19) . ?
O18 H18H 0.806(19) . ?
O19 H19G 0.835(19) . ?
O19 H19H 0.824(19) . ?
O20 H20G 0.832(19) . ?
O20 H20H 0.836(19) . ?
O21 H21G 0.825(19) . ?
O21 H21H 0.826(19) . ?
O22 H22G 0.849(19) . ?
O22 H22H 0.849(19) . ?
O24 H24G 0.83(2) . ?
O24 H24H 0.834(19) . ?
O25 H25G 0.842(19) . ?
O25 H25H 0.834(19) . ?
O26 H26G 0.8499 . ?
O26 H26H 0.8185 . ?
O27 H27G 0.8499 . ?
O27 H27H 0.8501 . ?
O23 H23K 0.8500 . ?
O23 H23L 0.8498 . ?
O23 H23M 0.8368 . ?
O23 H23N 0.5569 . ?
O28 H28D 0.8499 . ?
O28 H28E 0.8499 . ?
O28 H28F 1.0580 . ?
O28 H28G 0.3367 . ?
O23' H23K 1.0204 . ?
O23' H23L 1.0536 . ?
O23' H23M 0.8499 . ?
O23' H23N 0.8500 . ?
O28' H28D 0.9862 . ?
O28' H28E 0.5197 . ?
O28' H28F 0.8499 . ?
O28' H28G 0.8500 . ?
O29 H29G 0.8503 . ?
O29 H29H 0.8501 . ?

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
C27 C26 C31 118.2(5) . . ?
C27 C26 C32 121.4(5) . . ?
C31 C26 C32 120.3(5) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 118.4(5) . . ?
C30 C29 C33 120.6(6) . . ?
C28 C29 C33 121.0(6) . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C26 120.8(6) . . ?
C30 C31 H31A 119.6 . . ?
C26 C31 H31A 119.6 . . ?
O7 C32 O8 123.5(5) . . ?
O7 C32 C26 118.5(6) . . ?
O8 C32 C26 117.9(5) . . ?
O9 C33 O10 123.8(6) . . ?
O9 C33 C29 118.5(6) . . ?
O10 C33 C29 117.8(6) . . ?
C35 C34 C36 118.2(5) . . ?
C35 C34 C37 121.9(5) . . ?
C36 C34 C37 119.9(5) . . ?
C34 C35 C36 121.7(5) . 2_566 ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 2_566 . ?
C35 C36 C34 120.1(5) 2_566 . ?
C35 C36 H36A 120.0 2_566 . ?
C34 C36 H36A 120.0 . . ?
O11 C37 O12 125.3(5) . . ?
O11 C37 C34 118.3(5) . . ?
O12 C37 C34 116.4(5) . . ?
C6A C1A O1A 126.4(6) . . ?
C6A C1A C2A 118.8(6) . . ?
O1A C1A C2A 114.8(5) . . ?
O5A C2A C3A 125.0(5) . . ?
O5A C2A C1A 115.9(5) . . ?
C3A C2A C1A 119.1(5) . . ?
C4A C3A C2A 120.8(7) . . ?
C4A C3A H3AA 119.6 . . ?
C2A C3A H3AA 119.6 . . ?
C5A C4A C3A 120.5(7) . . ?
C5A C4A H4AA 119.7 . . ?
C3A C4A H4AA 119.7 . . ?
C4A C5A C6A 119.3(7) . . ?
C4A C5A H5AA 120.4 . . ?
C6A C5A H5AA 120.4 . . ?
C1A C6A C5A 121.5(7) . . ?
C1A C6A H6AA 119.2 . . ?
C5A C6A H6AA 119.2 . . ?
C12A C7A O3A 124.6(5) . . ?
C12A C7A C8A 119.8(5) . . ?
O3A C7A C8A 115.6(5) . . ?
O4A C8A C9A 124.4(4) . . ?
O4A C8A C7A 116.0(4) . . ?
C9A C8A C7A 119.6(5) . . ?
C10A C9A C8A 119.6(5) . . ?
C10A C9A H9AA 120.2 . . ?
C8A C9A H9AA 120.2 . . ?
C11A C10A C9A 121.1(5) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 119.5(5) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
C7A C12A C11A 120.4(5) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
O1A C13A C14A 108.8(5) . . ?
O1A C13A H13A 109.9 . . ?
C14A C13A H13A 109.9 . . ?
O1A C13A H13B 109.9 . . ?
C14A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
O2A C14A C13A 109.5(5) . . ?
O2A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
O2A C14A H14B 109.8 . . ?
C13A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
O2A C15A C16A 110.0(4) . . ?
O2A C15A H15A 109.7 . . ?
C16A C15A H15A 109.7 . . ?
O2A C15A H15B 109.7 . . ?
C16A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
O3A C16A C15A 107.4(4) . . ?
O3A C16A H16A 110.2 . . ?
C15A C16A H16A 110.2 . . ?
O3A C16A H16B 110.2 . . ?
C15A C16A H16B 110.2 . . ?
H16A C16A H16B 108.5 . . ?
O4A C17A C18A 107.7(4) . . ?
O4A C17A H17A 110.2 . . ?
C18A C17A H17A 110.2 . . ?
O4A C17A H17B 110.2 . . ?
C18A C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?
C17A C18A N1A 114.3(4) . . ?
C17A C18A H18A 108.7 . . ?
N1A C18A H18A 108.7 . . ?
C17A C18A H18B 108.7 . . ?
N1A C18A H18B 108.7 . . ?
H18A C18A H18B 107.6 . . ?
N1A C19A C20A 113.8(4) . . ?
N1A C19A H19A 108.8 . . ?
C20A C19A H19A 108.8 . . ?
N1A C19A H19B 108.8 . . ?
C20A C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
O5A C20A C19A 108.4(4) . . ?
O5A C20A H20A 110.0 . . ?
C19A C20A H20A 110.0 . . ?
O5A C20A H20B 110.0 . . ?
C19A C20A H20B 110.0 . . ?
H20A C20A H20B 108.4 . . ?
N1A C21A C22A 114.8(4) . . ?
N1A C21A H21A 108.6 . . ?
C22A C21A H21A 108.6 . . ?
N1A C21A H21B 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.5 . . ?
C21A C22A C23A 109.7(4) . . ?
C21A C22A H22A 109.7 . . ?
C23A C22A H22A 109.7 . . ?
C21A C22A H22B 109.7 . . ?
C23A C22A H22B 109.7 . . ?
H22A C22A H22B 108.2 . . ?
C24A C23A C22A 112.6(4) . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C25A C24A C23A 113.9(5) . . ?
C25A C24A H24A 108.8 . . ?
C23A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C23A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O1B C1B C6B 125.5(5) . . ?
O1B C1B C2B 115.3(5) . . ?
C6B C1B C2B 119.2(5) . . ?
O5B C2B C3B 125.3(5) . . ?
O5B C2B C1B 115.2(5) . . ?
C3B C2B C1B 119.4(5) . . ?
C2B C3B C4B 120.3(6) . . ?
C2B C3B H3BA 119.9 . . ?
C4B C3B H3BA 119.9 . . ?
C5B C4B C3B 119.2(6) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
C6B C5B C4B 121.1(6) . . ?
C6B C5B H5BA 119.4 . . ?
C4B C5B H5BA 119.4 . . ?
C1B C6B C5B 120.8(6) . . ?
C1B C6B H6BA 119.6 . . ?
C5B C6B H6BA 119.6 . . ?
C12B C7B O3B 124.6(5) . . ?
C12B C7B C8B 120.7(5) . . ?
O3B C7B C8B 114.7(4) . . ?
O4B C8B C9B 124.6(5) . . ?
O4B C8B C7B 116.2(4) . . ?
C9B C8B C7B 119.2(5) . . ?
C10B C9B C8B 120.0(5) . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 119.6(6) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
C7B C12B C11B 119.7(5) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
O1B C13B C14B 107.8(4) . . ?
O1B C13B H13C 110.1 . . ?
C14B C13B H13C 110.1 . . ?
O1B C13B H13D 110.1 . . ?
C14B C13B H13D 110.1 . . ?
H13C C13B H13D 108.5 . . ?
O2B C14B C13B 109.7(4) . . ?
O2B C14B H14C 109.7 . . ?
C13B C14B H14C 109.7 . . ?
O2B C14B H14D 109.7 . . ?
C13B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
O2B C15B C16B 109.7(5) . . ?
O2B C15B H15C 109.7 . . ?
C16B C15B H15C 109.7 . . ?
O2B C15B H15D 109.7 . . ?
C16B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
O3B C16B C15B 107.7(4) . . ?
O3B C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
O3B C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
O4B C17B C18B 107.9(4) . . ?
O4B C17B H17C 110.1 . . ?
C18B C17B H17C 110.1 . . ?
O4B C17B H17D 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
C17B C18B N1B 113.8(4) . . ?
C17B C18B H18C 108.8 . . ?
N1B C18B H18C 108.8 . . ?
C17B C18B H18D 108.8 . . ?
N1B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
C20B C19B N1B 114.6(4) . . ?
C20B C19B H19C 108.6 . . ?
N1B C19B H19C 108.6 . . ?
C20B C19B H19D 108.6 . . ?
N1B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
O5B C20B C19B 108.0(4) . . ?
O5B C20B H20C 110.1 . . ?
C19B C20B H20C 110.1 . . ?
O5B C20B H20D 110.1 . . ?
C19B C20B H20D 110.1 . . ?
H20C C20B H20D 108.4 . . ?
N1B C21B C22B 116.5(4) . . ?
N1B C21B H21C 108.2 . . ?
C22B C21B H21C 108.2 . . ?
N1B C21B H21D 108.2 . . ?
C22B C21B H21D 108.2 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B C23B 108.4(4) . . ?
C21B C22B H22C 110.0 . . ?
C23B C22B H22C 110.0 . . ?
C21B C22B H22D 110.0 . . ?
C23B C22B H22D 110.0 . . ?
H22C C22B H22D 108.4 . . ?
C24B C23B C22B 112.9(5) . . ?
C24B C23B H23C 109.0 . . ?
C22B C23B H23C 109.0 . . ?
C24B C23B H23D 109.0 . . ?
C22B C23B H23D 109.0 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B C25B 113.5(5) . . ?
C23B C24B H24C 108.9 . . ?
C25B C24B H24C 108.9 . . ?
C23B C24B H24D 108.9 . . ?
C25B C24B H24D 108.9 . . ?
H24C C24B H24D 107.7 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O1C C1C C6C 124.7(5) . . ?
O1C C1C C2C 115.5(5) . . ?
C6C C1C C2C 119.8(5) . . ?
O5C C2C C3C 124.4(5) . . ?
O5C C2C C1C 116.0(5) . . ?
C3C C2C C1C 119.6(5) . . ?
C2C C3C C4C 120.2(5) . . ?
C2C C3C H3CA 119.9 . . ?
C4C C3C H3CA 119.9 . . ?
C5C C4C C3C 120.0(5) . . ?
C5C C4C H4CA 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C6C C5C C4C 120.2(6) . . ?
C6C C5C H5CA 119.9 . . ?
C4C C5C H5CA 119.9 . . ?
C1C C6C C5C 120.3(5) . . ?
C1C C6C H6CA 119.8 . . ?
C5C C6C H6CA 119.8 . . ?
O3C C7C C12C 124.3(6) . . ?
O3C C7C C8C 115.5(5) . . ?
C12C C7C C8C 120.2(7) . . ?
O4C C8C C9C 124.8(6) . . ?
O4C C8C C7C 115.5(5) . . ?
C9C C8C C7C 119.7(6) . . ?
C8C C9C C10C 119.2(7) . . ?
C8C C9C H9CA 120.4 . . ?
C10C C9C H9CA 120.4 . . ?
C11C C10C C9C 120.5(8) . . ?
C11C C10C H10C 119.8 . . ?
C9C C10C H10C 119.8 . . ?
C12C C11C C10C 120.3(8) . . ?
C12C C11C H11C 119.8 . . ?
C10C C11C H11C 119.8 . . ?
C11C C12C C7C 120.1(7) . . ?
C11C C12C H12C 119.9 . . ?
C7C C12C H12C 119.9 . . ?
O1C C13C C14C 108.5(4) . . ?
O1C C13C H13E 110.0 . . ?
C14C C13C H13E 110.0 . . ?
O1C C13C H13F 110.0 . . ?
C14C C13C H13F 110.0 . . ?
H13E C13C H13F 108.4 . . ?
O2C C14C C13C 109.1(5) . . ?
O2C C14C H14E 109.9 . . ?
C13C C14C H14E 109.9 . . ?
O2C C14C H14F 109.9 . . ?
C13C C14C H14F 109.9 . . ?
H14E C14C H14F 108.3 . . ?
O2C C15C C16C 108.9(5) . . ?
O2C C15C H15E 109.9 . . ?
C16C C15C H15E 109.9 . . ?
O2C C15C H15F 109.9 . . ?
C16C C15C H15F 109.9 . . ?
H15E C15C H15F 108.3 . . ?
O3C C16C C15C 108.8(5) . . ?
O3C C16C H16E 109.9 . . ?
C15C C16C H16E 109.9 . . ?
O3C C16C H16F 109.9 . . ?
C15C C16C H16F 109.9 . . ?
H16E C16C H16F 108.3 . . ?
O4C C17C C18C 107.7(4) . . ?
O4C C17C H17E 110.2 . . ?
C18C C17C H17E 110.2 . . ?
O4C C17C H17F 110.2 . . ?
C18C C17C H17F 110.2 . . ?
H17E C17C H17F 108.5 . . ?
N1C C18C C17C 115.0(5) . . ?
N1C C18C H18E 108.5 . . ?
C17C C18C H18E 108.5 . . ?
N1C C18C H18F 108.5 . . ?
C17C C18C H18F 108.5 . . ?
H18E C18C H18F 107.5 . . ?
N1C C19C C20C 113.4(4) . . ?
N1C C19C H19E 108.9 . . ?
C20C C19C H19E 108.9 . . ?
N1C C19C H19F 108.9 . . ?
C20C C19C H19F 108.9 . . ?
H19E C19C H19F 107.7 . . ?
O5C C20C C19C 107.6(4) . . ?
O5C C20C H20E 110.2 . . ?
C19C C20C H20E 110.2 . . ?
O5C C20C H20F 110.2 . . ?
C19C C20C H20F 110.2 . . ?
H20E C20C H20F 108.5 . . ?
N1C C21C C22C 116.0(4) . . ?
N1C C21C H21E 108.3 . . ?
C22C C21C H21E 108.3 . . ?
N1C C21C H21F 108.3 . . ?
C22C C21C H21F 108.3 . . ?
H21E C21C H21F 107.4 . . ?
C23C C22C C21C 109.9(4) . . ?
C23C C22C H22E 109.7 . . ?
C21C C22C H22E 109.7 . . ?
C23C C22C H22F 109.7 . . ?
C21C C22C H22F 109.7 . . ?
H22E C22C H22F 108.2 . . ?
C24C C23C C22C 113.3(4) . . ?
C24C C23C H23E 108.9 . . ?
C22C C23C H23E 108.9 . . ?
C24C C23C H23F 108.9 . . ?
C22C C23C H23F 108.9 . . ?
H23E C23C H23F 107.7 . . ?
C23C C24C C25C 113.0(5) . . ?
C23C C24C H24E 109.0 . . ?
C25C C24C H24E 109.0 . . ?
C23C C24C H24F 109.0 . . ?
C25C C24C H24F 109.0 . . ?
H24E C24C H24F 107.8 . . ?
C24C C25C H25J 109.5 . . ?
C24C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25J C25C H25I 109.5 . . ?
H25K C25C H25I 109.5 . . ?
C19A N1A C21A 111.8(4) . . ?
C19A N1A C18A 112.7(4) . . ?
C21A N1A C18A 114.1(4) . . ?
C19A N1A H1A 105(3) . . ?
C21A N1A H1A 107(3) . . ?
C18A N1A H1A 106(3) . . ?
C21B N1B C18B 114.5(4) . . ?
C21B N1B C19B 111.4(4) . . ?
C18B N1B C19B 112.6(4) . . ?
C21B N1B H1B 110(3) . . ?
C18B N1B H1B 108(3) . . ?
C19B N1B H1B 99(3) . . ?
C18C N1C C19C 112.6(4) . . ?
C18C N1C C21C 111.9(4) . . ?
C19C N1C C21C 113.8(4) . . ?
C18C N1C H1C 102(3) . . ?
C19C N1C H1C 108(3) . . ?
C21C N1C H1C 108(3) . . ?
C1A O1A C13A 116.0(4) . . ?
C14A O2A C15A 112.3(4) . . ?
C7A O3A C16A 116.5(4) . . ?
C8A O4A C17A 116.4(4) . . ?
C2A O5A C20A 116.8(4) . . ?
H6AB O6A H6AC 114(3) . . ?
C1B O1B C13B 115.7(4) . . ?
C15B O2B C14B 110.7(4) . . ?
C7B O3B C16B 115.9(4) . . ?
C8B O4B C17B 115.9(4) . . ?
C2B O5B C20B 116.5(4) . . ?
H6BB O6B H6BC 112(3) . . ?
C1C O1C C13C 116.0(4) . . ?
C14C O2C C15C 111.1(5) . . ?
C7C O3C C16C 117.2(5) . . ?
C8C O4C C17C 116.8(4) . . ?
C2C O5C C20C 115.9(4) . . ?
H6CB O6C H6CC 113(3) . . ?
H13G O13 H13H 108(3) . . ?
H14G O14 H14H 109(3) . . ?
H15G O15 H15H 112(3) . . ?
H16G O16 H16H 113(3) . . ?
H17G O17 H17H 106(3) . . ?
H18G O18 H18H 113(3) . . ?
H19G O19 H19H 108(3) . . ?
H20G O20 H20H 108(3) . . ?
H21G O21 H21H 110(3) . . ?
H22G O22 H22H 104(3) . . ?
H24G O24 H24H 109(3) . . ?
H25G O25 H25H 107(3) . . ?
H26G O26 H26H 109.4 . . ?
H27G O27 H27H 109.4 . . ?
H23K O23 H23L 108.4 . . ?
H23K O23 H23M 18.7 . . ?
H23L O23 H23M 111.4 . . ?
H23K O23 H23N 165.1 . . ?
H23L O23 H23N 81.8 . . ?
H23M O23 H23N 164.4 . . ?
H28D O28 H28E 108.8 . . ?
H28D O28 H28F 25.5 . . ?
H28E O28 H28F 86.3 . . ?
H28D O28 H28G 176.2 . . ?
H28E O28 H28G 74.7 . . ?
H28F O28 H28G 158.3 . . ?
H23K O23' H23L 83.3 . . ?
H23K O23' H23M 13.2 . . ?
H23L O23' H23M 93.5 . . ?
H23K O23' H23N 96.1 . . ?
H23L O23' H23N 58.5 . . ?
H23M O23' H23N 108.7 . . ?
H28D O28' H28E 130.6 . . ?
H28D O28' H28F 28.3 . . ?
H28E O28' H28F 145.9 . . ?
H28D O28' H28G 80.1 . . ?
H28E O28' H28G 69.6 . . ?
H28F O28' H28G 108.1 . . ?
H29G O29 H29H 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059
