# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_structure2
_database_code_depnum_ccdc_archive 'CCDC 1413057'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 N2 O16'
_chemical_formula_weight         792.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7653(11)
_cell_length_b                   15.5191(17)
_cell_length_c                   16.6792(18)
_cell_angle_alpha                67.964(10)
_cell_angle_beta                 75.967(10)
_cell_angle_gamma                74.401(10)
_cell_volume                     2000.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14206
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.579
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.792
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             5734
_reflns_number_gt                3239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5734
_refine_ls_number_parameters     522
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.936
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6545(15) 1.4320(10) -0.0806(6) 0.037(3) Uani 0.5 1 d . . P A 1
H1A1 H 0.7334 1.3721 -0.0774 0.044 Uiso 0.5 1 calc R U P A 1
H1A2 H 0.6893 1.4684 -0.0530 0.044 Uiso 0.5 1 calc R U P A 1
C2A C 0.627(2) 1.4907(8) -0.1750(14) 0.081(5) Uani 0.5 1 d . . P A 1
H2A1 H 0.7273 1.5082 -0.2107 0.121 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.5891 1.4530 -0.1994 0.121 Uiso 0.5 1 calc R U P A 1
H2A3 H 0.5455 1.5483 -0.1752 0.121 Uiso 0.5 1 calc R U P A 1
C1B C 0.6224(16) 1.4436(10) -0.1246(9) 0.070(5) Uani 0.5 1 d . . P A 2
H1B1 H 0.7282 1.4247 -0.1050 0.085 Uiso 0.5 1 calc R U P A 2
H1B2 H 0.6260 1.4069 -0.1626 0.085 Uiso 0.5 1 calc R U P A 2
C2B C 0.600(2) 1.5397(7) -0.1746(12) 0.063(4) Uani 0.5 1 d . . P A 2
H2B1 H 0.6868 1.5505 -0.2245 0.094 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.4968 1.5591 -0.1960 0.094 Uiso 0.5 1 calc R U P A 2
H2B3 H 0.5992 1.5770 -0.1384 0.094 Uiso 0.5 1 calc R U P A 2
C2C C 0.605(3) 1.1996(16) 0.3799(18) 0.0472(6) Uani 0.2 1 d D . P B 2
H2C1 H 0.5875 1.2061 0.4378 0.071 Uiso 0.2 1 calc R U P B 2
H2C2 H 0.6842 1.1419 0.3787 0.071 Uiso 0.2 1 calc R U P B 2
H2C3 H 0.6433 1.2549 0.3353 0.071 Uiso 0.2 1 calc R U P B 2
C1C C 0.445(4) 1.193(6) 0.361(3) 0.0472(6) Uani 0.2 1 d D . P B 2
H1C1 H 0.4042 1.1375 0.4049 0.057 Uiso 0.2 1 calc R U P B 2
H1C2 H 0.3630 1.2513 0.3612 0.057 Uiso 0.2 1 calc R U P B 2
C1 C 0.8178(3) 0.84020(18) 0.24016(19) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.7440(3) 0.86365(19) 0.16678(19) 0.0301(7) Uani 1 1 d . . . . .
C3 C 0.8319(4) 0.8522(2) 0.08944(19) 0.0385(8) Uani 1 1 d . . . . .
H3 H 0.7807 0.8702 0.0399 0.046 Uiso 1 1 calc R U . . .
C4 C 0.9939(4) 0.8146(2) 0.0842(2) 0.0406(8) Uani 1 1 d . . . . .
H4 H 1.0532 0.8059 0.0311 0.049 Uiso 1 1 calc R U . . .
C5 C 1.0702(4) 0.78986(19) 0.1537(2) 0.0352(8) Uani 1 1 d . . . . .
H5 H 1.1816 0.7629 0.1497 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9841(3) 0.80424(18) 0.2306(2) 0.0290(7) Uani 1 1 d . . . . .
C7 C 0.4985(3) 0.90256(19) 0.11172(19) 0.0342(8) Uani 1 1 d . . . . .
H7A H 0.5106 0.8388 0.1080 0.041 Uiso 1 1 calc R U . . .
H7B H 0.5450 0.9435 0.0543 0.041 Uiso 1 1 calc R U . . .
C8 C 1.1974(3) 0.72115(19) 0.3172(2) 0.0383(8) Uani 1 1 d . . . . .
H8A H 1.2485 0.7322 0.3583 0.046 Uiso 1 1 calc R U . . .
H8B H 1.2727 0.7288 0.2613 0.046 Uiso 1 1 calc R U . . .
C9 C 1.1679(4) 0.6217(2) 0.3542(2) 0.0524(5) Uani 1 1 d . . . . .
C10 C 1.2897(5) 0.4630(3) 0.4253(4) 0.1089(13) Uani 1 1 d . U . . .
H10A H 1.2529 0.4414 0.3858 0.131 Uiso 1 1 calc R U . . .
H10B H 1.2169 0.4502 0.4822 0.131 Uiso 1 1 calc R U . . .
C11 C 1.4627(5) 0.4155(3) 0.4372(3) 0.1089(13) Uani 1 1 d . U . . .
H11A H 1.4706 0.3467 0.4642 0.163 Uiso 1 1 calc R U . . .
H11B H 1.4969 0.4396 0.4751 0.163 Uiso 1 1 calc R U . . .
H11C H 1.5319 0.4295 0.3800 0.163 Uiso 1 1 calc R U . . .
C12 C 0.6029(3) 0.92648(19) 0.32613(19) 0.0308(7) Uani 1 1 d . . . . .
H12A H 0.6081 0.9781 0.2689 0.037 Uiso 1 1 calc R U . . .
H12B H 0.6186 0.9507 0.3700 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4376(3) 0.9025(2) 0.35116(18) 0.0285(7) Uani 1 1 d . . . . .
C14 C 0.1605(3) 0.9657(2) 0.3758(2) 0.0381(8) Uani 1 1 d . . . . .
H14A H 0.1522 0.9184 0.4355 0.046 Uiso 1 1 calc R U . . .
H14B H 0.1282 0.9416 0.3366 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0540(4) 1.0584(2) 0.3768(2) 0.0456(9) Uani 1 1 d . . . . .
H15A H -0.0567 1.0494 0.3999 0.068 Uiso 1 1 calc R U . . .
H15B H 0.0592 1.1038 0.3171 0.068 Uiso 1 1 calc R U . . .
H15C H 0.0894 1.0828 0.4141 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7611(3) 0.7726(2) 0.40020(19) 0.0332(8) Uani 1 1 d . . . . .
H16A H 0.8193 0.7147 0.3860 0.040 Uiso 1 1 calc R U . . .
H16B H 0.6568 0.7598 0.4364 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8564(4) 0.7915(2) 0.45364(19) 0.0358(8) Uani 1 1 d . . . . .
C18 C 1.0268(4) 0.7147(2) 0.5627(2) 0.0543(10) Uani 1 1 d . . . . .
H18A H 1.1103 0.7525 0.5287 0.065 Uiso 1 1 calc R U . . .
H18B H 0.9562 0.7457 0.6044 0.065 Uiso 1 1 calc R U . . .
C19 C 1.1007(6) 0.6189(3) 0.6097(3) 0.1116(19) Uani 1 1 d . . . . .
H19A H 1.1705 0.6209 0.6467 0.167 Uiso 1 1 calc R U . . .
H19B H 1.1646 0.5875 0.5678 0.167 Uiso 1 1 calc R U . . .
H19C H 1.0171 0.5836 0.6466 0.167 Uiso 1 1 calc R U . . .
C21 C 0.1534(3) 1.19068(18) 0.11562(17) 0.0239(7) Uani 1 1 d . . . . .
C22 C 0.1591(3) 1.09506(19) 0.13075(17) 0.0261(7) Uani 1 1 d . . . . .
C23 C 0.0212(3) 1.05815(19) 0.15667(18) 0.0322(8) Uani 1 1 d . . . . .
H23 H 0.0275 0.9928 0.1673 0.039 Uiso 1 1 calc R U . . .
C24 C -0.1249(3) 1.1169(2) 0.1669(2) 0.0374(8) Uani 1 1 d . . . . .
H24 H -0.2199 1.0918 0.1844 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1362(3) 1.2117(2) 0.15229(18) 0.0317(7) Uani 1 1 d . . . . .
H25 H -0.2382 1.2517 0.1589 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0015(3) 1.24770(18) 0.12813(18) 0.0262(7) Uani 1 1 d . . . . .
C27 C 0.3261(3) 0.94315(18) 0.1328(2) 0.0322(7) Uani 1 1 d . . . . .
H27A H 0.2631 0.9338 0.0959 0.039 Uiso 1 1 calc R U . . .
H27B H 0.2852 0.9113 0.1951 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1399(3) 1.3950(2) 0.1464(2) 0.0398(8) Uani 1 1 d . . . . .
H28A H -0.1863 1.3577 0.2057 0.048 Uiso 1 1 calc R U . . .
H28B H -0.2200 1.4139 0.1069 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0988(4) 1.4817(2) 0.1494(2) 0.0380(8) Uani 1 1 d . . . . .
C30 C -0.2034(4) 1.6073(2) 0.2077(2) 0.0498(9) Uani 1 1 d . U . . .
H30A H -0.1934 1.6593 0.1509 0.060 Uiso 1 1 calc R U . . .
H30B H -0.1056 1.5931 0.2337 0.060 Uiso 1 1 calc R U . . .
C31 C -0.3457(5) 1.6354(3) 0.2668(3) 0.0816(13) Uani 1 1 d . U . . .
H31A H -0.3329 1.6892 0.2800 0.122 Uiso 1 1 calc R U . . .
H31B H -0.3585 1.5819 0.3212 0.122 Uiso 1 1 calc R U . . .
H31C H -0.4409 1.6537 0.2386 0.122 Uiso 1 1 calc R U . . .
C32 C 0.4116(3) 1.18465(19) 0.15060(19) 0.0307(7) Uani 1 1 d . . . . .
H32A H 0.5165 1.2015 0.1194 0.037 Uiso 1 1 calc R U . . .
H32B H 0.4268 1.1147 0.1707 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3649(4) 1.2156(2) 0.2294(2) 0.0359(8) Uani 1 1 d . . . . .
C34 C 0.4575(12) 1.2023(16) 0.3570(7) 0.069(3) Uani 0.8 1 d . . P B 1
H34A H 0.3632 1.1768 0.3954 0.082 Uiso 0.8 1 calc R U P B 1
H34B H 0.4358 1.2714 0.3461 0.082 Uiso 0.8 1 calc R U P B 1
C35 C 0.6016(7) 1.1554(3) 0.3993(4) 0.0683(19) Uani 0.8 1 d . . P B 1
H35A H 0.5846 1.1667 0.4551 0.103 Uiso 0.8 1 calc R U P B 1
H35B H 0.6218 1.0871 0.4100 0.103 Uiso 0.8 1 calc R U P B 1
H35C H 0.6941 1.1813 0.3609 0.103 Uiso 0.8 1 calc R U P B 1
C36 C 0.3022(3) 1.32168(18) 0.03406(19) 0.0299(7) Uani 1 1 d . . . . .
H36A H 0.2829 1.3613 0.0716 0.036 Uiso 1 1 calc R U . . .
H36B H 0.2146 1.3453 -0.0014 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4611(4) 1.3314(2) -0.0264(2) 0.0344(8) Uani 1 1 d . . . . .
N1 N 0.7313(3) 0.84823(15) 0.32023(15) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.2996(3) 1.22424(14) 0.08889(15) 0.0261(6) Uani 1 1 d . . . . .
O1 O 0.5811(2) 0.89593(13) 0.17866(12) 0.0343(5) Uani 1 1 d . . . . .
O2 O 1.0544(2) 0.78961(12) 0.30217(13) 0.0342(5) Uani 1 1 d . . . . .
O3 O 1.0492(3) 0.59685(14) 0.35550(15) 0.0519(6) Uani 1 1 d . . . . .
O4 O 1.2985(2) 0.56337(14) 0.38630(15) 0.0524(5) Uani 1 1 d . U . . .
O5 O 0.4100(2) 0.82336(14) 0.37770(13) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.3241(2) 0.98080(13) 0.34477(13) 0.0357(5) Uani 1 1 d . . . . .
O7 O 0.8585(2) 0.86747(15) 0.45532(13) 0.0433(6) Uani 1 1 d . . . . .
O8 O 0.9340(2) 0.70936(14) 0.50427(14) 0.0462(6) Uani 1 1 d . . . . .
O9 O 0.3107(2) 1.04226(12) 0.11646(12) 0.0289(5) Uani 1 1 d . . . . .
O10 O 0.0008(2) 1.34043(13) 0.11557(13) 0.0374(5) Uani 1 1 d . . . . .
O11 O 0.0222(3) 1.50892(16) 0.11580(18) 0.0669(8) Uani 1 1 d . . . . .
O12 O -0.2226(2) 1.52382(14) 0.19479(14) 0.0451(6) Uani 1 1 d . U . . .
O13 O 0.2373(3) 1.26024(16) 0.25141(14) 0.0518(6) Uani 1 1 d . . . . .
O14 O 0.4871(2) 1.18414(15) 0.27503(14) 0.0472(6) Uani 1 1 d D . . . .
O15 O 0.5479(3) 1.27389(16) -0.05617(15) 0.0582(7) Uani 1 1 d . . . . .
O16 O 0.4915(3) 1.41529(16) -0.04189(19) 0.0834(10) 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
C1A O16 1.467(13) . ?
C1A C2A 1.54(2) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1B C2B 1.395(19) . ?
C1B O16 1.569(14) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C2C C1C 1.54(2) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1C O14 1.44(2) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C1 N1 1.399(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.406(4) . ?
C2 O1 1.372(3) . ?
C2 C3 1.380(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 O2 1.390(3) . ?
C7 O1 1.431(3) . ?
C7 C27 1.484(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.414(3) . ?
C8 C9 1.500(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.197(4) . ?
C9 O4 1.339(4) . ?
C10 O4 1.461(4) . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.433(3) . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O5 1.210(3) . ?
C13 O6 1.335(3) . ?
C14 O6 1.452(3) . ?
C14 C15 1.493(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.433(3) . ?
C16 C17 1.506(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O7 1.195(3) . ?
C17 O8 1.343(3) . ?
C18 C19 1.449(5) . ?
C18 O8 1.449(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.398(4) . ?
C21 C26 1.404(4) . ?
C21 N2 1.421(3) . ?
C22 O9 1.379(3) . ?
C22 C23 1.381(4) . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 O10 1.373(3) . ?
C27 O9 1.432(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O10 1.400(3) . ?
C28 C29 1.504(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O11 1.180(3) . ?
C29 O12 1.330(3) . ?
C30 O12 1.449(3) . ?
C30 C31 1.466(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N2 1.446(3) . ?
C32 C33 1.495(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O13 1.200(3) . ?
C33 O14 1.341(3) . ?
C34 O14 1.447(7) . ?
C34 C35 1.474(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N2 1.447(3) . ?
C36 C37 1.515(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O15 1.186(3) . ?
C37 O16 1.317(3) . ?

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
O16 C1A C2A 99.1(9) . . ?
O16 C1A H1A1 112.0 . . ?
C2A C1A H1A1 112.0 . . ?
O16 C1A H1A2 112.0 . . ?
C2A C1A H1A2 112.0 . . ?
H1A1 C1A H1A2 109.6 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2B C1B O16 115.4(11) . . ?
C2B C1B H1B1 108.4 . . ?
O16 C1B H1B1 108.4 . . ?
C2B C1B H1B2 108.4 . . ?
O16 C1B H1B2 108.4 . . ?
H1B1 C1B H1B2 107.5 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O14 C1C C2C 104(2) . . ?
O14 C1C H1C1 111.0 . . ?
C2C C1C H1C1 111.0 . . ?
O14 C1C H1C2 111.0 . . ?
C2C C1C H1C2 111.0 . . ?
H1C1 C1C H1C2 109.0 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C6 120.9(3) . . ?
C2 C1 C6 116.6(3) . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 115.4(2) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 O2 123.4(3) . . ?
C5 C6 C1 121.8(3) . . ?
O2 C6 C1 114.6(2) . . ?
O1 C7 C27 109.2(2) . . ?
O1 C7 H7A 109.8 . . ?
C27 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C27 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C9 112.3(2) . . ?
O2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
O2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 O4 124.6(3) . . ?
O3 C9 C8 126.9(3) . . ?
O4 C9 C8 108.5(3) . . ?
O4 C10 C11 102.5(3) . . ?
O4 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
O4 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 114.2(2) . . ?
N1 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O5 C13 O6 123.8(3) . . ?
O5 C13 C12 125.4(3) . . ?
O6 C13 C12 110.7(3) . . ?
O6 C14 C15 108.0(2) . . ?
O6 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
O6 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 114.7(2) . . ?
N1 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
O7 C17 O8 123.6(3) . . ?
O7 C17 C16 126.1(3) . . ?
O8 C17 C16 110.2(3) . . ?
C19 C18 O8 107.9(3) . . ?
C19 C18 H18A 110.1 . . ?
O8 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
O8 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 117.1(2) . . ?
C22 C21 N2 118.7(2) . . ?
C26 C21 N2 124.1(2) . . ?
O9 C22 C23 123.5(2) . . ?
O9 C22 C21 115.0(2) . . ?
C23 C22 C21 121.5(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O10 C26 C25 122.9(2) . . ?
O10 C26 C21 115.6(2) . . ?
C25 C26 C21 121.5(2) . . ?
O9 C27 C7 108.0(2) . . ?
O9 C27 H27A 110.1 . . ?
C7 C27 H27A 110.1 . . ?
O9 C27 H27B 110.1 . . ?
C7 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O10 C28 C29 108.3(2) . . ?
O10 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O10 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O11 C29 O12 125.5(3) . . ?
O11 C29 C28 125.7(3) . . ?
O12 C29 C28 108.8(3) . . ?
O12 C30 C31 107.5(3) . . ?
O12 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O12 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 115.9(2) . . ?
N2 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
N2 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
O13 C33 O14 123.7(3) . . ?
O13 C33 C32 126.5(3) . . ?
O14 C33 C32 109.8(2) . . ?
O14 C34 C35 107.8(9) . . ?
O14 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O14 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C37 111.7(2) . . ?
N2 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
N2 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
O15 C37 O16 123.6(3) . . ?
O15 C37 C36 126.9(3) . . ?
O16 C37 C36 109.5(3) . . ?
C1 N1 C12 122.7(2) . . ?
C1 N1 C16 119.9(2) . . ?
C12 N1 C16 117.3(2) . . ?
C21 N2 C32 116.7(2) . . ?
C21 N2 C36 120.1(2) . . ?
C32 N2 C36 114.6(2) . . ?
C2 O1 C7 116.5(2) . . ?
C6 O2 C8 119.3(2) . . ?
C9 O4 C10 115.7(3) . . ?
C13 O6 C14 115.6(2) . . ?
C17 O8 C18 117.3(2) . . ?
C22 O9 C27 118.0(2) . . ?
C26 O10 C28 118.4(2) . . ?
C29 O12 C30 117.0(2) . . ?
C33 O14 C1C 114.4(18) . . ?
C33 O14 C34 116.8(6) . . ?
C37 O16 C1A 118.9(6) . . ?
C37 O16 C1B 112.5(6) . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_structure1
_database_code_depnum_ccdc_archive 'CCDC 1413055'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H47 N2 O13'
_chemical_formula_weight         703.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0268(4)
_cell_length_b                   13.3697(6)
_cell_length_c                   13.7604(5)
_cell_angle_alpha                105.516(3)
_cell_angle_beta                 103.403(3)
_cell_angle_gamma                112.129(4)
_cell_volume                     1832.71(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21318
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7478
_reflns_number_gt                4680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7478
_refine_ls_number_parameters     537
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.79187(12) -0.02192(10) 0.15295(10) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.68400(13) 0.35252(11) 0.47472(11) 0.0375(3) Uani 1 1 d . . . . .
O1 O 0.92959(11) 0.22150(9) 0.27244(9) 0.0389(3) Uani 1 1 d . . . . .
O2 O 0.90721(10) 0.35317(9) 0.46152(8) 0.0364(3) Uani 1 1 d . . . . .
O3 O 0.57584(12) -0.04894(10) 0.29873(10) 0.0507(3) Uani 1 1 d . . . . .
O4 O 0.56866(12) -0.18963(10) 0.16229(11) 0.0541(3) Uani 1 1 d . . . . .
O5 O 1.00895(12) -0.12318(10) 0.27324(10) 0.0517(3) Uani 1 1 d . . . . .
O6 O 0.4228(10) 0.3809(7) 0.5480(9) 0.0425(13) Uani 0.5 1 d . . P A 1
O7 O 0.68440(16) -0.34540(13) -0.28908(11) 0.0801(5) Uani 1 1 d . . . . .
O8 O 0.43094(15) 0.20438(13) 0.46677(17) 0.0871(5) Uani 1 1 d . . . . .
O9 O 0.6894(10) -0.3243(9) -0.1287(6) 0.0481(16) Uani 0.5 1 d . . P B 1
O10 O 0.68606(16) 0.40238(14) 0.28874(13) 0.0765(4) Uani 1 1 d . . . . .
O11 O 0.5822(2) 0.20956(16) 0.18607(12) 0.1146(8) Uani 1 1 d D . . . .
O12 O 1.03925(12) 0.06079(11) 0.31366(11) 0.0591(4) Uani 1 1 d . . . . .
O13 O 0.77138(11) -0.10429(10) -0.05295(8) 0.0428(3) Uani 1 1 d . . . . .
C1 C 0.85180(14) 0.05922(13) 0.10901(12) 0.0316(3) Uani 1 1 d . . . . .
C2 C 0.77666(15) 0.36169(12) 0.56465(12) 0.0338(4) Uani 1 1 d . . . . .
C3 C 0.89430(15) 0.36523(12) 0.55943(12) 0.0322(4) Uani 1 1 d . . . . .
C4 C 1.01859(16) 0.34157(13) 0.34068(13) 0.0371(4) Uani 1 1 d . . . . .
H4A H 0.9885 0.3937 0.3169 0.045 Uiso 1 1 calc R U . . .
H4B H 1.1050 0.3607 0.3368 0.045 Uiso 1 1 calc R U . . .
C5 C 1.02598(15) 0.35874(13) 0.45388(13) 0.0358(4) Uani 1 1 d . . . . .
H5A H 1.0400 0.2968 0.4726 0.043 Uiso 1 1 calc R U . . .
H5B H 1.0993 0.4360 0.5054 0.043 Uiso 1 1 calc R U . . .
C6 C 0.92101(15) 0.18141(13) 0.16738(13) 0.0340(4) Uani 1 1 d . . . . .
O6B O 0.4198(10) 0.3482(7) 0.5559(9) 0.0590(19) Uani 0.5 1 d . . P A 2
C7 C 0.84097(15) 0.01558(14) 0.00086(12) 0.0350(4) Uani 1 1 d . . . . .
C8 C 0.61858(16) -0.08918(14) 0.22344(13) 0.0363(4) Uani 1 1 d . . . . .
C9 C 0.99096(16) 0.38562(13) 0.65163(13) 0.0389(4) Uani 1 1 d . . . . .
H9 H 1.0689 0.3871 0.6464 0.047 Uiso 1 1 calc R U . . .
C10 C 0.97576(17) 0.25556(14) 0.11851(15) 0.0434(4) Uani 1 1 d . . . . .
H10 H 1.0212 0.3382 0.1583 0.052 Uiso 1 1 calc R U . . .
C11 C 0.89724(18) 0.08952(16) -0.04695(14) 0.0450(4) Uani 1 1 d . . . . .
H11 H 0.8900 0.0582 -0.1201 0.054 Uiso 1 1 calc R U . . .
C12 C 0.76921(18) -0.15440(16) -0.15822(13) 0.0476(4) Uani 1 1 d . . . . .
H12A H 0.8589 -0.1252 -0.1564 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7221 -0.1302 -0.2085 0.057 Uiso 1 1 calc R U . . .
C13 C 0.97684(19) 0.40394(15) 0.75132(14) 0.0478(5) Uani 1 1 d . . . . .
C14 C 0.73659(15) 0.01209(13) 0.23074(12) 0.0355(4) Uani 1 1 d . . . . .
H14A H 0.7129 0.0724 0.2188 0.043 Uiso 1 1 calc R U . . .
H14B H 0.8028 0.0481 0.3050 0.043 Uiso 1 1 calc R U . . .
C16 C 0.84600(16) -0.09924(13) 0.16759(13) 0.0369(4) Uani 1 1 d . . . . .
H16A H 0.8567 -0.1347 0.0997 0.044 Uiso 1 1 calc R U . . .
H16B H 0.7833 -0.1638 0.1793 0.044 Uiso 1 1 calc R U . . .
C15B C 0.2832(13) 0.3116(9) 0.6559(11) 0.069(2) Uani 0.5 1 d . . P A 2
H15A H 0.2013 0.2567 0.6557 0.103 Uiso 0.5 1 calc R U P A 2
H15B H 0.3553 0.3229 0.7160 0.103 Uiso 0.5 1 calc R U P A 2
H15C H 0.2841 0.3873 0.6652 0.103 Uiso 0.5 1 calc R U P A 2
C15 C 0.2959(7) 0.2655(7) 0.5562(8) 0.095(3) Uani 0.5 1 d . . P A 2
H15D H 0.2226 0.2531 0.4953 0.113 Uiso 0.5 1 calc R U P A 2
H15E H 0.2940 0.1886 0.5462 0.113 Uiso 0.5 1 calc R U P A 2
C17 C 0.97399(16) -0.04177(14) 0.26041(13) 0.0380(4) Uani 1 1 d . . . . .
C18 C 0.76462(17) 0.37976(14) 0.66519(14) 0.0434(4) Uani 1 1 d . . . . .
H18 H 0.6869 0.3777 0.6715 0.052 Uiso 1 1 calc R U . . .
C20 C 0.96381(18) 0.20886(16) 0.01271(15) 0.0485(5) Uani 1 1 d . . . . .
H20 H 1.0022 0.2598 -0.0200 0.058 Uiso 1 1 calc R U . . .
C22 C 0.86289(19) 0.40079(15) 0.75670(14) 0.0478(5) Uani 1 1 d . . . . .
H22 H 0.8511 0.4132 0.8240 0.057 Uiso 1 1 calc R U . . .
C24 C 0.47441(17) 0.30850(17) 0.50163(16) 0.0506(5) Uani 1 1 d . . . . .
C25 C 0.63837(17) 0.25896(14) 0.36929(13) 0.0406(4) Uani 1 1 d . . . . .
H25A H 0.5487 0.2003 0.3522 0.049 Uiso 1 1 calc R U . . .
H25B H 0.6930 0.2191 0.3731 0.049 Uiso 1 1 calc R U . . .
C26 C 0.70505(18) -0.28499(18) -0.19874(16) 0.0528(5) Uani 1 1 d . . . . .
C27 C 0.59258(16) 0.39402(14) 0.49259(15) 0.0437(4) Uani 1 1 d . . . . .
H27A H 0.5637 0.4163 0.4320 0.052 Uiso 1 1 calc R U . . .
H27B H 0.6381 0.4661 0.5602 0.052 Uiso 1 1 calc R U . . .
C30 C 1.1281(2) -0.0618(2) 0.46493(18) 0.0724(6) Uani 1 1 d . . . . .
H30A H 1.2142 -0.0335 0.5185 0.109 Uiso 1 1 calc R U . . .
H30B H 1.0981 -0.0033 0.4842 0.109 Uiso 1 1 calc R U . . .
H30C H 1.0678 -0.1359 0.4644 0.109 Uiso 1 1 calc R U . . .
C31 C 0.4578(2) -0.13057(19) 0.30207(19) 0.0646(6) Uani 1 1 d D . . C 3
H31 H 0.4432 -0.2130 0.2858 0.078 Uiso 1 1 calc R U . C 3
C39A C 0.4603(4) -0.0615(4) 0.4160(3) 0.0595(11) Uani 0.5 1 d D . P C 3
H39A H 0.4488 0.0069 0.4144 0.089 Uiso 0.5 1 calc R U P C 3
H39B H 0.5435 -0.0353 0.4727 0.089 Uiso 0.5 1 calc R U P C 3
H39C H 0.3901 -0.1132 0.4316 0.089 Uiso 0.5 1 calc R U P C 3
C39B C 0.3527(5) -0.1143(5) 0.2349(5) 0.0887(16) Uani 0.5 1 d . . P C 3
H39D H 0.3548 -0.1278 0.1619 0.133 Uiso 0.5 1 calc R U P C 3
H39E H 0.3665 -0.0341 0.2696 0.133 Uiso 0.5 1 calc R U P C 3
H39F H 0.2683 -0.1704 0.2297 0.133 Uiso 0.5 1 calc R U P C 3
C32 C 1.13461(19) -0.08099(18) 0.35628(18) 0.0609(5) Uani 1 1 d . . . . .
H32A H 1.1969 -0.0063 0.3575 0.073 Uiso 1 1 calc R U . . .
H32B H 1.1666 -0.1390 0.3377 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6411(2) 0.3019(2) 0.27977(16) 0.0591(5) Uani 1 1 d . . . . .
C34 C 1.0863(2) 0.4271(2) 0.84976(16) 0.0693(6) Uani 1 1 d . . . . .
H34A H 1.1687 0.4836 0.8522 0.104 Uiso 1 1 calc R U . . .
H34B H 1.0886 0.3534 0.8446 0.104 Uiso 1 1 calc R U . . .
H34C H 1.0723 0.4593 0.9160 0.104 Uiso 1 1 calc R U . . .
C35 C 0.2952(5) 0.3168(4) 0.5461(5) 0.0425(12) Uani 0.5 1 d . . P A 1
H35A H 0.2429 0.2489 0.4754 0.051 Uiso 0.5 1 calc R U P A 1
H35B H 0.2535 0.3682 0.5520 0.051 Uiso 0.5 1 calc R U P A 1
C36 C 0.2952(12) 0.2722(10) 0.6378(11) 0.078(3) Uani 0.5 1 d . . P A 1
H36A H 0.2061 0.2294 0.6324 0.117 Uiso 0.5 1 calc R U P A 1
H36B H 0.3345 0.2197 0.6315 0.117 Uiso 0.5 1 calc R U P A 1
H36C H 0.3451 0.3391 0.7082 0.117 Uiso 0.5 1 calc R U P A 1
C37A C 0.5581(5) 0.2463(5) 0.0907(3) 0.0734(12) Uani 0.6 1 d D . P D 1
H37X H 0.4752 0.1869 0.0305 0.088 Uiso 0.6 1 calc R U P D 1
H37Y H 0.5587 0.3234 0.1131 0.088 Uiso 0.6 1 calc R U P D 1
C40A C 0.6706(4) 0.2530(5) 0.0601(4) 0.0868(14) Uani 0.6 1 d . . P D 1
H40X H 0.6729 0.1782 0.0469 0.130 Uiso 0.6 1 calc R U P D 1
H40Y H 0.7506 0.3164 0.1193 0.130 Uiso 0.6 1 calc R U P D 1
H40Z H 0.6624 0.2689 -0.0060 0.130 Uiso 0.6 1 calc R U P D 1
C37B C 0.6074(10) 0.2080(9) 0.0881(6) 0.092(3) Uani 0.4 1 d D . P D 2
H37A H 0.7017 0.2548 0.1088 0.111 Uiso 0.4 1 calc R U P D 2
H37B H 0.5652 0.2482 0.0552 0.111 Uiso 0.4 1 calc R U P D 2
C40B C 0.5644(8) 0.0922(7) 0.0047(4) 0.114(3) Uani 0.4 1 d . . P D 2
H40A H 0.4735 0.0412 -0.0106 0.171 Uiso 0.4 1 calc R U P D 2
H40B H 0.6174 0.0573 0.0308 0.171 Uiso 0.4 1 calc R U P D 2
H40C H 0.5737 0.1009 -0.0619 0.171 Uiso 0.4 1 calc R U P D 2
C38 C 0.6431(7) -0.4498(9) -0.1523(8) 0.077(3) Uani 0.5 1 d D . P B 1
H38A H 0.7152 -0.4691 -0.1498 0.092 Uiso 0.5 1 calc R U P B 1
H38B H 0.5749 -0.4973 -0.2259 0.092 Uiso 0.5 1 calc R U P B 1
C41 C 0.5872(11) -0.4785(10) -0.0649(9) 0.100(3) Uani 0.5 1 d D . P B 1
H41A H 0.5559 -0.5622 -0.0797 0.151 Uiso 0.5 1 calc R U P B 1
H41B H 0.6554 -0.4316 0.0076 0.151 Uiso 0.5 1 calc R U P B 1
H41C H 0.5155 -0.4597 -0.0683 0.151 Uiso 0.5 1 calc R U P B 1
C41B C 0.6410(10) -0.4871(9) -0.0895(9) 0.103(3) Uani 0.5 1 d . . P B 2
H41D H 0.5939 -0.5727 -0.1145 0.154 Uiso 0.5 1 calc R U P B 2
H41E H 0.7318 -0.4630 -0.0803 0.154 Uiso 0.5 1 calc R U P B 2
H41F H 0.6361 -0.4502 -0.0199 0.154 Uiso 0.5 1 calc R U P B 2
O9B O 0.6624(12) -0.3243(12) -0.1219(9) 0.090(4) Uani 0.5 1 d . . P B 2
C38B C 0.5868(9) -0.4524(8) -0.1652(7) 0.078(2) Uani 0.5 1 d . . P B 2
H38C H 0.4950 -0.4759 -0.1753 0.094 Uiso 0.5 1 calc R U P B 2
H38D H 0.5913 -0.4887 -0.2360 0.094 Uiso 0.5 1 calc R U P 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
N1 C1 1.4233(19) . ?
N1 C14 1.4464(19) . ?
N1 C16 1.446(2) . ?
N2 C2 1.402(2) . ?
N2 C27 1.445(2) . ?
N2 C25 1.454(2) . ?
O1 C6 1.3647(18) . ?
O1 C4 1.4274(18) . ?
O2 C3 1.3657(18) . ?
O2 C5 1.4320(18) . ?
O3 C8 1.3357(19) . ?
O3 C31 1.449(2) . ?
O4 C8 1.1941(19) . ?
O5 C17 1.3438(19) . ?
O5 C32 1.456(2) . ?
O6 C24 1.427(10) . ?
O6 C35 1.438(12) . ?
O7 C26 1.195(2) . ?
O8 C24 1.191(2) . ?
O9 C26 1.233(10) . ?
O9 C38 1.468(15) . ?
O10 C33 1.202(2) . ?
O11 C33 1.325(3) . ?
O11 C37B 1.445(6) . ?
O11 C37A 1.525(4) . ?
O12 C17 1.1909(19) . ?
O13 C7 1.3727(19) . ?
O13 C12 1.4135(19) . ?
C1 C7 1.400(2) . ?
C1 C6 1.404(2) . ?
C2 C18 1.391(2) . ?
C2 C3 1.417(2) . ?
C3 C9 1.388(2) . ?
C4 C5 1.489(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.392(2) . ?
O6B C24 1.245(11) . ?
O6B C15 1.485(12) . ?
C7 C11 1.385(2) . ?
C8 C14 1.507(2) . ?
C9 C13 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C20 1.371(2) . ?
C10 H10 0.9500 . ?
C11 C20 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C26 1.490(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C22 1.375(3) . ?
C13 C34 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.505(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15B C15 1.415(15) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15 H15D 0.9900 . ?
C15 H15E 0.9900 . ?
C18 C22 1.390(3) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C24 C27 1.509(3) . ?
C25 C33 1.494(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O9B 1.415(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C30 C32 1.474(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C39B 1.508(6) . ?
C31 C39A 1.579(4) . ?
C31 H31 1.0000 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.533(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A C40A 1.486(6) . ?
C37A H37X 0.9900 . ?
C37A H37Y 0.9900 . ?
C40A H40X 0.9800 . ?
C40A H40Y 0.9800 . ?
C40A H40Z 0.9800 . ?
C37B C40B 1.468(11) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C38 C41 1.572(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41B C38B 1.377(12) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
O9B C38B 1.465(16) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?

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
C1 N1 C14 118.88(12) . . ?
C1 N1 C16 116.78(12) . . ?
C14 N1 C16 115.99(12) . . ?
C2 N2 C27 118.77(13) . . ?
C2 N2 C25 119.90(13) . . ?
C27 N2 C25 115.11(13) . . ?
C6 O1 C4 117.96(11) . . ?
C3 O2 C5 117.60(12) . . ?
C8 O3 C31 118.01(14) . . ?
C17 O5 C32 116.94(14) . . ?
C24 O6 C35 114.2(6) . . ?
C26 O9 C38 121.4(8) . . ?
C33 O11 C37B 125.1(4) . . ?
C33 O11 C37A 110.9(3) . . ?
C7 O13 C12 117.70(12) . . ?
C7 C1 C6 117.47(13) . . ?
C7 C1 N1 118.56(13) . . ?
C6 C1 N1 123.97(13) . . ?
C18 C2 N2 122.40(15) . . ?
C18 C2 C3 116.78(15) . . ?
N2 C2 C3 120.49(14) . . ?
O2 C3 C9 123.54(14) . . ?
O2 C3 C2 116.07(13) . . ?
C9 C3 C2 120.32(15) . . ?
O1 C4 C5 107.75(12) . . ?
O1 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
O1 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O2 C5 C4 108.71(13) . . ?
O2 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O1 C6 C10 123.04(14) . . ?
O1 C6 C1 116.21(13) . . ?
C10 C6 C1 120.75(15) . . ?
C24 O6B C15 119.1(6) . . ?
O13 C7 C11 123.20(14) . . ?
O13 C7 C1 115.21(13) . . ?
C11 C7 C1 121.59(15) . . ?
O4 C8 O3 123.79(15) . . ?
O4 C8 C14 127.65(15) . . ?
O3 C8 C14 108.57(13) . . ?
C3 C9 C13 121.82(16) . . ?
C3 C9 H9 119.1 . . ?
C13 C9 H9 119.1 . . ?
C20 C10 C6 119.77(15) . . ?
C20 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
C20 C11 C7 119.25(16) . . ?
C20 C11 H11 120.4 . . ?
C7 C11 H11 120.4 . . ?
O13 C12 C26 110.77(15) . . ?
O13 C12 H12A 109.5 . . ?
C26 C12 H12A 109.5 . . ?
O13 C12 H12B 109.5 . . ?
C26 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C22 C13 C9 118.00(16) . . ?
C22 C13 C34 122.41(18) . . ?
C9 C13 C34 119.58(19) . . ?
N1 C14 C8 113.27(12) . . ?
N1 C14 H14A 108.9 . . ?
C8 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C8 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N1 C16 C17 115.12(13) . . ?
N1 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C15 C15B H15A 109.5 . . ?
C15 C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C15 C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C15B C15 O6B 109.8(8) . . ?
C15B C15 H15D 109.7 . . ?
O6B C15 H15D 109.7 . . ?
C15B C15 H15E 109.7 . . ?
O6B C15 H15E 109.7 . . ?
H15D C15 H15E 108.2 . . ?
O12 C17 O5 123.51(15) . . ?
O12 C17 C16 126.36(15) . . ?
O5 C17 C16 110.08(13) . . ?
C2 C18 C22 122.01(16) . . ?
C2 C18 H18 119.0 . . ?
C22 C18 H18 119.0 . . ?
C10 C20 C11 121.16(16) . . ?
C10 C20 H20 119.4 . . ?
C11 C20 H20 119.4 . . ?
C13 C22 C18 121.06(16) . . ?
C13 C22 H22 119.5 . . ?
C18 C22 H22 119.5 . . ?
O8 C24 O6B 115.1(4) . . ?
O8 C24 O6 130.1(4) . . ?
O8 C24 C27 126.18(17) . . ?
O6B C24 C27 118.5(4) . . ?
O6 C24 C27 103.3(4) . . ?
N2 C25 C33 113.04(15) . . ?
N2 C25 H25A 109.0 . . ?
C33 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
C33 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
O7 C26 O9 122.8(5) . . ?
O7 C26 O9B 126.3(5) . . ?
O7 C26 C12 121.9(2) . . ?
O9 C26 C12 114.7(5) . . ?
O9B C26 C12 111.5(5) . . ?
N2 C27 C24 115.88(14) . . ?
N2 C27 H27A 108.3 . . ?
C24 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
C24 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C39B 104.5(2) . . ?
O3 C31 C39A 102.4(2) . . ?
C39B C31 C39A 95.9(3) . . ?
O3 C31 H31 117.0 . . ?
C39B C31 H31 117.0 . . ?
C39A C31 H31 117.0 . . ?
C31 C39A H39A 109.5 . . ?
C31 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C31 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C31 C39B H39D 109.5 . . ?
C31 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C31 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
O5 C32 C30 111.86(17) . . ?
O5 C32 H32A 109.2 . . ?
C30 C32 H32A 109.2 . . ?
O5 C32 H32B 109.2 . . ?
C30 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O10 C33 O11 124.6(2) . . ?
O10 C33 C25 127.00(19) . . ?
O11 C33 C25 108.35(18) . . ?
C13 C34 H34A 109.5 . . ?
C13 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C36 113.2(7) . . ?
O6 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
O6 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40A C37A O11 101.0(4) . . ?
C40A C37A H37X 111.6 . . ?
O11 C37A H37X 111.6 . . ?
C40A C37A H37Y 111.6 . . ?
O11 C37A H37Y 111.6 . . ?
H37X C37A H37Y 109.4 . . ?
C37A C40A H40X 109.5 . . ?
C37A C40A H40Y 109.5 . . ?
H40X C40A H40Y 109.5 . . ?
C37A C40A H40Z 109.5 . . ?
H40X C40A H40Z 109.5 . . ?
H40Y C40A H40Z 109.5 . . ?
O11 C37B C40B 116.6(8) . . ?
O11 C37B H37A 108.1 . . ?
C40B C37B H37A 108.1 . . ?
O11 C37B H37B 108.1 . . ?
C40B C37B H37B 108.1 . . ?
H37A C37B H37B 107.3 . . ?
C37B C40B H40A 109.5 . . ?
C37B C40B H40B 109.5 . . ?
H40A C40B H40B 109.5 . . ?
C37B C40B H40C 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
O9 C38 C41 108.5(8) . . ?
O9 C38 H38A 110.0 . . ?
C41 C38 H38A 110.0 . . ?
O9 C38 H38B 110.0 . . ?
C41 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C26 O9B C38B 112.0(8) . . ?
C41B C38B O9B 106.0(9) . . ?
C41B C38B H38C 110.5 . . ?
O9B C38B H38C 110.5 . . ?
C41B C38B H38D 110.5 . . ?
O9B C38B H38D 110.5 . . ?
H38C C38B H38D 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16A O13 0.99 2.32 2.9329(19) 118.9 .
C16 H16B O4 0.99 2.42 3.065(2) 122.5 .
C25 H25A O8 0.99 2.35 3.043(2) 126.0 .
C25 H25B O2 0.99 2.29 2.797(2) 110.8 .
C27 H27A O6 0.99 2.59 3.266(6) 125.6 2_666
C27 H27B O7 0.99 2.56 3.514(2) 160.6 1_566
C39A H39A O8 0.98 2.65 3.603(4) 164.4 .
C37A H37X O4 0.99 2.60 3.205(4) 119.9 2_655

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.040

_shelxl_version_number           2014/6

