# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20140816zy_0m
_database_code_depnum_ccdc_archive 'CCDC 1409682'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 N2 O6'
_chemical_formula_weight         624.75

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  '

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                   6.156(2)
_cell_length_b                   23.845(10)
_cell_length_c                   12.467(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.295(7)
_cell_angle_gamma                90.00
_cell_volume                     1800.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1493
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9917
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3175
_reflns_number_gt                1700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0000P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3175
_refine_ls_number_parameters     187
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.003
_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 -0.1795(9) 0.1083(3) -0.3247(4) 0.114(2) Uani 1 1 d . . .
H1A H -0.1316 0.1434 -0.3502 0.171 Uiso 1 1 calc R . .
H1B H -0.3314 0.1112 -0.3169 0.171 Uiso 1 1 calc R . .
H1C H -0.1642 0.0793 -0.3762 0.171 Uiso 1 1 calc R . .
C2 C 0.1690(9) 0.1071(2) -0.2086(4) 0.0698(14) Uani 1 1 d . . .
C3 C 0.2909(7) 0.0918(2) -0.0969(3) 0.0593(12) Uani 1 1 d . . .
C4 C 0.5079(8) 0.1088(2) -0.0687(4) 0.0744(15) Uani 1 1 d . . .
H4 H 0.5739 0.1290 -0.1181 0.089 Uiso 1 1 calc R . .
C5 C 0.6276(8) 0.0959(2) 0.0336(4) 0.0748(15) Uani 1 1 d . . .
H5 H 0.7732 0.1078 0.0529 0.090 Uiso 1 1 calc R . .
C6 C 0.5310(8) 0.0654(2) 0.1068(3) 0.0621(12) Uani 1 1 d . . .
C7 C 0.3142(8) 0.0491(2) 0.0781(4) 0.0738(15) Uani 1 1 d . . .
H7 H 0.2470 0.0289 0.1270 0.089 Uiso 1 1 calc R . .
C8 C 0.1957(8) 0.0627(2) -0.0239(4) 0.0710(14) Uani 1 1 d . . .
H8 H 0.0488 0.0517 -0.0426 0.085 Uiso 1 1 calc R . .
C9 C 0.6585(8) 0.0502(2) 0.2113(4) 0.0674(13) Uani 1 1 d . . .
C10 C 0.7658(8) 0.0374(2) 0.2968(4) 0.0659(13) Uani 1 1 d . . .
C11 C 0.8855(7) 0.0190(2) 0.4005(3) 0.0604(12) Uani 1 1 d . . .
C12 C 1.0927(8) 0.0416(2) 0.4429(4) 0.0634(13) Uani 1 1 d . . .
C13 C 0.7964(7) -0.0225(2) 0.4577(4) 0.0656(13) Uani 1 1 d . . .
H13 H 0.6595 -0.0377 0.4285 0.079 Uiso 1 1 calc R . .
C14 C 1.3527(8) 0.1157(2) 0.4377(4) 0.0791(15) Uani 1 1 d . . .
H14A H 1.4866 0.0934 0.4489 0.095 Uiso 1 1 calc R . .
H14B H 1.3261 0.1283 0.5081 0.095 Uiso 1 1 calc R . .
C15 C 1.3769(10) 0.1646(3) 0.3672(5) 0.105(2) Uani 1 1 d . . .
H15A H 1.4154 0.1518 0.2991 0.126 Uiso 1 1 calc R . .
H15B H 1.2382 0.1848 0.3507 0.126 Uiso 1 1 calc R . .
C16 C 1.6584(19) 0.2266(5) 0.3599(8) 0.216 Uani 1 1 d DU . .
H16A H 1.7989 0.2330 0.4077 0.259 Uiso 1 1 calc R . .
H16B H 1.5881 0.2631 0.3510 0.259 Uiso 1 1 calc R . .
C18 C 1.4498(17) 0.2452(4) 0.4888(9) 0.191 Uani 1 1 d U . .
H18A H 1.3665 0.2726 0.4407 0.230 Uiso 1 1 calc R . .
H18B H 1.3518 0.2278 0.5319 0.230 Uiso 1 1 calc R . .
C17 C 1.722(2) 0.2174(5) 0.2552(10) 0.255 Uani 1 1 d DU . .
H17A H 1.7732 0.1795 0.2512 0.382 Uiso 1 1 calc R . .
H17B H 1.8389 0.2429 0.2467 0.382 Uiso 1 1 calc R . .
H17C H 1.5978 0.2237 0.1983 0.382 Uiso 1 1 calc R . .
C19 C 1.639(2) 0.2728(5) 0.5615(10) 0.249 Uani 1 1 d U . .
H19A H 1.7095 0.2463 0.6144 0.374 Uiso 1 1 calc R . .
H19B H 1.5854 0.3039 0.5982 0.374 Uiso 1 1 calc R . .
H19C H 1.7434 0.2860 0.5186 0.374 Uiso 1 1 calc R . .
N1 N 1.5461(10) 0.2008(3) 0.4224(5) 0.123(2) Uani 1 1 d . . .
O1 O -0.0450(6) 0.09472(17) -0.2198(3) 0.0912(12) Uani 1 1 d . . .
O2 O 0.2536(7) 0.12779(18) -0.2783(3) 0.0967(13) Uani 1 1 d . . .
O3 O 1.1692(6) 0.08277(15) 0.3842(3) 0.0830(11) 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 1.453(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.195(6) . ?
C2 O1 1.333(6) . ?
C2 C3 1.504(6) . ?
C3 C8 1.359(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(6) . ?
C6 C9 1.442(6) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.189(6) . ?
C10 C11 1.437(6) . ?
C11 C13 1.389(6) . ?
C11 C12 1.398(6) . ?
C12 O3 1.359(5) . ?
C12 C13 1.381(6) 3_756 ?
C13 C12 1.381(6) 3_756 ?
C13 H13 0.9300 . ?
C14 O3 1.438(5) . ?
C14 C15 1.482(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.432(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N1 1.287(10) . ?
C16 C17 1.446(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C19 1.495(12) . ?
C18 N1 1.526(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 124.5(5) . . ?
O2 C2 C3 124.2(5) . . ?
O1 C2 C3 111.3(5) . . ?
C8 C3 C4 119.5(4) . . ?
C8 C3 C2 122.7(4) . . ?
C4 C3 C2 117.7(5) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C9 120.7(5) . . ?
C5 C6 C9 120.0(4) . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.0(4) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C6 179.2(6) . . ?
C9 C10 C11 176.3(5) . . ?
C13 C11 C12 119.8(4) . . ?
C13 C11 C10 119.5(4) . . ?
C12 C11 C10 120.6(5) . . ?
O3 C12 C13 124.0(4) . 3_756 ?
O3 C12 C11 117.1(4) . . ?
C13 C12 C11 118.9(4) 3_756 . ?
C12 C13 C11 121.2(4) 3_756 . ?
C12 C13 H13 119.4 3_756 . ?
C11 C13 H13 119.4 . . ?
O3 C14 C15 107.9(4) . . ?
O3 C14 H14A 110.1 . . ?
C15 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N1 C15 C14 109.3(5) . . ?
N1 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 C17 137.5(11) . . ?
N1 C16 H16A 102.8 . . ?
C17 C16 H16A 102.8 . . ?
N1 C16 H16B 102.8 . . ?
C17 C16 H16B 102.8 . . ?
H16A C16 H16B 105.0 . . ?
C19 C18 N1 107.4(9) . . ?
C19 C18 H18A 110.2 . . ?
N1 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
N1 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C16 N1 C15 114.9(7) . . ?
C16 N1 C18 107.5(8) . . ?
C15 N1 C18 111.1(6) . . ?
C2 O1 C1 116.0(4) . . ?
C12 O3 C14 117.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C2 C3 C8 -172.4(5) . . . . ?
O1 C2 C3 C8 7.8(7) . . . . ?
O2 C2 C3 C4 8.1(8) . . . . ?
O1 C2 C3 C4 -171.8(5) . . . . ?
C8 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C4 C5 179.9(5) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
C4 C5 C6 C9 177.5(5) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C9 C6 C7 C8 -178.1(5) . . . . ?
C4 C3 C8 C7 -0.9(8) . . . . ?
C2 C3 C8 C7 179.5(5) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C7 C6 C9 C10 131(39) . . . . ?
C5 C6 C9 C10 -48(39) . . . . ?
C6 C9 C10 C11 -111(39) . . . . ?
C9 C10 C11 C13 -7(9) . . . . ?
C9 C10 C11 C12 171(9) . . . . ?
C13 C11 C12 O3 -178.9(4) . . . . ?
C10 C11 C12 O3 2.7(7) . . . . ?
C13 C11 C12 C13 -0.9(8) . . . 3_756 ?
C10 C11 C12 C13 -179.3(5) . . . 3_756 ?
C12 C11 C13 C12 1.0(8) . . . 3_756 ?
C10 C11 C13 C12 179.4(5) . . . 3_756 ?
O3 C14 C15 N1 175.0(5) . . . . ?
C17 C16 N1 C15 -28(2) . . . . ?
C17 C16 N1 C18 -151.8(16) . . . . ?
C14 C15 N1 C16 146.8(9) . . . . ?
C14 C15 N1 C18 -90.9(7) . . . . ?
C19 C18 N1 C16 -65.5(11) . . . . ?
C19 C18 N1 C15 168.1(7) . . . . ?
O2 C2 O1 C1 -0.5(8) . . . . ?
C3 C2 O1 C1 179.4(4) . . . . ?
C13 C12 O3 C14 -12.8(7) 3_756 . . . ?
C11 C12 O3 C14 165.1(4) . . . . ?
C15 C14 O3 C12 -168.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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-sr
_database_code_depnum_ccdc_archive 'CCDC 1409683'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 N2 O6'
_chemical_formula_weight         596.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P4/n  '

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

_cell_length_a                   31.2361(8)
_cell_length_b                   31.2361(8)
_cell_length_c                   8.0800(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7883.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1861
_cell_measurement_theta_min      5.47
_cell_measurement_theta_max      46.54

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8699
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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_reflns_number            29216
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.47
_diffrn_reflns_theta_max         64.99
_reflns_number_total             6556
_reflns_number_gt                3193
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.250 0.250 0.511 765 107 ' '
2 0.250 0.750 0.486 765 107 ' '
3 0.250 0.250 0.079 336 35 ' '
4 0.750 0.750 0.912 336 35 ' '
_platon_squeeze_details          
;
;

_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)+(0.0000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00245(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6556
_refine_ls_number_parameters     371
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1132
_refine_ls_wR_factor_ref         0.2659
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.231
_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
C1 C 0.7071(2) 0.4534(3) 0.8911(11) 0.143(3) Uani 1 1 d . . .
C2 C 0.75231(17) 0.46191(19) 0.8227(8) 0.1024(16) Uani 1 1 d . . .
C3 C 0.7643(2) 0.4440(2) 0.6782(9) 0.139(3) Uani 1 1 d . . .
H3 H 0.7448 0.4276 0.6187 0.167 Uiso 1 1 calc R . .
C4 C 0.8061(2) 0.4498(2) 0.6161(9) 0.142(3) Uani 1 1 d . . .
H4 H 0.8143 0.4372 0.5167 0.170 Uiso 1 1 calc R . .
C5 C 0.83474(15) 0.47444(17) 0.7040(7) 0.0893(14) Uani 1 1 d . . .
C6 C 0.82138(16) 0.49128(18) 0.8479(7) 0.1000(16) Uani 1 1 d . . .
H6 H 0.8401 0.5080 0.9098 0.120 Uiso 1 1 calc R . .
C7 C 0.78015(17) 0.4843(2) 0.9064(8) 0.1096(18) Uani 1 1 d . . .
H7 H 0.7722 0.4959 1.0078 0.132 Uiso 1 1 calc R . .
C8 C 0.87850(15) 0.48132(16) 0.6416(6) 0.0874(13) Uani 1 1 d . . .
C9 C 0.91430(15) 0.48721(14) 0.5980(6) 0.0796(12) Uani 1 1 d . . .
C10 C 0.95749(14) 0.49370(14) 0.5466(5) 0.076 Uani 1 1 d . . .
C11 C 0.98056(14) 0.46151(15) 0.4721(6) 0.083 Uani 1 1 d . . .
H11 H 0.9676 0.4351 0.4538 0.099 Uiso 1 1 calc R . .
C12 C 0.97712(13) 0.53239(14) 0.5766(5) 0.0754(11) Uani 1 1 d . . .
C13 C 0.97183(16) 0.60313(17) 0.6892(7) 0.0945(15) Uani 1 1 d . . .
H13A H 0.9758 0.6190 0.5871 0.113 Uiso 1 1 calc R . .
H13B H 0.9996 0.5990 0.7401 0.113 Uiso 1 1 calc R . .
C14 C 0.94324(17) 0.62797(16) 0.8041(6) 0.0916(14) Uani 1 1 d . . .
H14A H 0.9315 0.6084 0.8856 0.110 Uiso 1 1 calc R . .
H14B H 0.9605 0.6488 0.8628 0.110 Uiso 1 1 calc R . .
C15 C 0.87594(18) 0.62234(18) 0.6385(8) 0.1090(17) Uani 1 1 d . . .
H15A H 0.8573 0.6401 0.5717 0.131 Uiso 1 1 calc R . .
H15B H 0.8915 0.6038 0.5634 0.131 Uiso 1 1 calc R . .
C16 C 0.8494(3) 0.5957(2) 0.7435(9) 0.154(3) Uani 1 1 d . . .
H16A H 0.8672 0.5761 0.8041 0.231 Uiso 1 1 calc R . .
H16B H 0.8296 0.5799 0.6763 0.231 Uiso 1 1 calc R . .
H16C H 0.8338 0.6135 0.8197 0.231 Uiso 1 1 calc R . .
C17 C 0.8854(2) 0.68175(18) 0.8345(8) 0.120(2) Uani 1 1 d . . .
H17A H 0.8771 0.6672 0.9356 0.145 Uiso 1 1 calc R . .
H17B H 0.8596 0.6921 0.7811 0.145 Uiso 1 1 calc R . .
C18 C 0.9132(2) 0.7189(2) 0.8769(12) 0.168(3) Uani 1 1 d . . .
H18A H 0.9389 0.7088 0.9292 0.253 Uiso 1 1 calc R . .
H18B H 0.8982 0.7376 0.9510 0.253 Uiso 1 1 calc R . .
H18C H 0.9205 0.7342 0.7776 0.253 Uiso 1 1 calc R . .
C19 C 0.4103(3) 0.2218(2) 0.5800(9) 0.129(2) Uani 1 1 d . . .
C20 C 0.4228(2) 0.26550(18) 0.6484(7) 0.1015(16) Uani 1 1 d . . .
C21 C 0.4653(2) 0.27717(19) 0.6473(8) 0.120(2) Uani 1 1 d . . .
H21 H 0.4859 0.2580 0.6099 0.144 Uiso 1 1 calc R . .
C22 C 0.4773(2) 0.31753(19) 0.7020(8) 0.120(2) Uani 1 1 d . . .
H22 H 0.5060 0.3256 0.6980 0.144 Uiso 1 1 calc R . .
C23 C 0.4477(2) 0.34545(17) 0.7615(6) 0.0914(14) Uani 1 1 d . . .
C24 C 0.4050(2) 0.3342(2) 0.7601(7) 0.1101(18) Uani 1 1 d . . .
H24 H 0.3842 0.3532 0.7967 0.132 Uiso 1 1 calc R . .
C25 C 0.3935(2) 0.29343(19) 0.7026(7) 0.1150(19) Uani 1 1 d . . .
H25 H 0.3648 0.2856 0.7020 0.138 Uiso 1 1 calc R . .
C26 C 0.46025(19) 0.38666(17) 0.8215(6) 0.0951(15) Uani 1 1 d . . .
C27 C 0.47331(15) 0.42012(17) 0.8726(6) 0.0840(13) Uani 1 1 d . . .
C28 C 0.48746(16) 0.46054(13) 0.9367(5) 0.0754(12) Uani 1 1 d . . .
C29 C 0.52830(15) 0.46577(15) 1.0050(6) 0.0777(12) Uani 1 1 d . . .
C30 C 0.45909(15) 0.49566(15) 0.9341(6) 0.0812(12) Uani 1 1 d . . .
H30 H 0.4317 0.4924 0.8906 0.097 Uiso 1 1 calc R . .
C31 C 0.59421(16) 0.43362(16) 1.0844(7) 0.0975(15) Uani 1 1 d . . .
H31A H 0.5902 0.4448 1.1953 0.117 Uiso 1 1 calc R . .
H31B H 0.6126 0.4531 1.0238 0.117 Uiso 1 1 calc R . .
C32 C 0.61432(19) 0.38975(19) 1.0919(9) 0.127 Uani 1 1 d . . .
H32A H 0.6354 0.3896 1.1801 0.153 Uiso 1 1 calc R . .
H32B H 0.5923 0.3691 1.1205 0.153 Uiso 1 1 calc R . .
C33 C 0.6028(2) 0.3669(3) 0.7997(12) 0.217 Uani 1 1 d DU . .
H33A H 0.5864 0.3415 0.8259 0.260 Uiso 1 1 calc R . .
H33B H 0.5831 0.3908 0.7903 0.260 Uiso 1 1 calc R . .
C34 C 0.6673(3) 0.3405(3) 0.9703(16) 0.221 Uani 1 1 d . . .
H34A H 0.6809 0.3333 0.8661 0.265 Uiso 1 1 calc R . .
H34B H 0.6893 0.3511 1.0443 0.265 Uiso 1 1 calc R . .
C35 C 0.6259(4) 0.3605(6) 0.6351(17) 0.390(12) Uani 1 1 d D . .
H35D H 0.6575 0.3644 0.6471 0.584 Uiso 1 1 d R . .
H35E H 0.6169 0.3824 0.5567 0.584 Uiso 1 1 d R . .
H35F H 0.6215 0.3330 0.5872 0.584 Uiso 1 1 d R . .
C36 C 0.6498(4) 0.3034(3) 1.038(2) 0.338(10) Uani 1 1 d . . .
H36A H 0.6201 0.3014 1.0080 0.506 Uiso 1 1 calc R . .
H36B H 0.6523 0.3044 1.1563 0.506 Uiso 1 1 calc R . .
H36C H 0.6649 0.2789 0.9963 0.506 Uiso 1 1 calc R . .
N1 N 0.90734(13) 0.65067(12) 0.7227(5) 0.0864(11) Uani 1 1 d . . .
H1A H 0.9202 0.6676 0.6369 0.104 Uiso 1 1 d R . .
N2 N 0.63499(14) 0.37581(17) 0.9400(8) 0.1426(19) Uani 1 1 d U . .
H2B H 0.6516 0.3999 0.9036 0.171 Uiso 1 1 d R . .
O1 O 0.67960(16) 0.4421(2) 0.7943(8) 0.183(2) Uani 1 1 d . . .
O2 O 0.70078(18) 0.4609(3) 1.0334(9) 0.220(3) Uani 1 1 d . . .
O3 O 0.95315(10) 0.56331(10) 0.6549(4) 0.0895(9) Uani 1 1 d . . .
O4 O 0.3719(2) 0.21320(16) 0.5739(9) 0.198(3) Uani 1 1 d . . .
O5 O 0.43977(17) 0.19701(13) 0.5303(6) 0.1367(16) Uani 1 1 d . . .
O6 O 0.55388(11) 0.42971(10) 1.0030(4) 0.0951(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
C1 O2 1.190(8) . ?
C1 O1 1.213(8) . ?
C1 C2 1.540(9) . ?
C2 C7 1.305(7) . ?
C2 C3 1.349(8) . ?
C3 C4 1.410(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(7) . ?
C5 C8 1.473(7) . ?
C6 C7 1.389(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.187(6) . ?
C9 C10 1.426(6) . ?
C10 C12 1.377(6) . ?
C10 C11 1.376(6) . ?
C11 C12 1.392(6) 5_766 ?
C11 H11 0.9300 . ?
C12 O3 1.376(5) . ?
C12 C11 1.392(6) 5_766 ?
C13 O3 1.402(5) . ?
C13 C14 1.504(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N1 1.481(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.449(8) . ?
C15 N1 1.486(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N1 1.493(6) . ?
C17 C18 1.489(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.230(8) . ?
C19 O5 1.266(8) . ?
C19 C20 1.525(8) . ?
C20 C25 1.338(7) . ?
C20 C21 1.375(8) . ?
C21 C22 1.388(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(8) . ?
C23 C26 1.430(7) . ?
C24 C25 1.401(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.196(6) . ?
C27 C28 1.434(7) . ?
C28 C29 1.400(6) . ?
C28 C30 1.410(6) . ?
C29 C30 1.360(6) 5_667 ?
C29 O6 1.381(5) . ?
C30 C29 1.360(6) 5_667 ?
C30 H30 0.9300 . ?
C31 O6 1.426(6) . ?
C31 C32 1.509(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N2 1.453(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C35 1.525(9) . ?
C33 N2 1.540(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C36 1.392(13) . ?
C34 N2 1.515(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35D 1.0001 . ?
C35 H35E 0.9728 . ?
C35 H35F 0.9513 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 H1A 0.9599 . ?
N2 H2B 0.9600 . ?

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
O2 C1 O1 124.3(8) . . ?
O2 C1 C2 117.6(7) . . ?
O1 C1 C2 117.9(7) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 121.2(6) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 117.6(5) . . ?
C6 C5 C8 121.9(5) . . ?
C4 C5 C8 120.5(5) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 121.7(6) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C5 177.2(6) . . ?
C8 C9 C10 179.2(5) . . ?
C12 C10 C11 119.0(4) . . ?
C12 C10 C9 119.7(4) . . ?
C11 C10 C9 121.3(4) . . ?
C10 C11 C12 121.4(4) . 5_766 ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 5_766 . ?
O3 C12 C10 117.0(4) . . ?
O3 C12 C11 123.4(4) . 5_766 ?
C10 C12 C11 119.6(4) . 5_766 ?
O3 C13 C14 109.4(4) . . ?
O3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C13 115.0(4) . . ?
N1 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 N1 116.8(5) . . ?
C16 C15 H15A 108.1 . . ?
N1 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
N1 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 112.2(5) . . ?
N1 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N1 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
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 . . ?
O4 C19 O5 124.2(6) . . ?
O4 C19 C20 117.3(7) . . ?
O5 C19 C20 118.5(7) . . ?
C25 C20 C21 119.3(5) . . ?
C25 C20 C19 121.9(6) . . ?
C21 C20 C19 118.8(6) . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C26 120.6(5) . . ?
C24 C23 C26 119.9(6) . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 121.6(6) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C23 175.9(6) . . ?
C26 C27 C28 177.9(5) . . ?
C29 C28 C30 119.2(4) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C28 C27 119.1(4) . . ?
C30 C29 O6 124.0(4) 5_667 . ?
C30 C29 C28 120.7(4) 5_667 . ?
O6 C29 C28 115.3(4) . . ?
C29 C30 C28 120.1(4) 5_667 . ?
C29 C30 H30 119.9 5_667 . ?
C28 C30 H30 119.9 . . ?
O6 C31 C32 108.0(5) . . ?
O6 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
O6 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
N2 C32 C31 115.1(6) . . ?
N2 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
N2 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C35 C33 N2 111.0(7) . . ?
C35 C33 H33A 109.4 . . ?
N2 C33 H33A 109.4 . . ?
C35 C33 H33B 109.4 . . ?
N2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C36 C34 N2 114.1(9) . . ?
C36 C34 H34A 108.7 . . ?
N2 C34 H34A 108.7 . . ?
C36 C34 H34B 108.7 . . ?
N2 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C33 C35 H35D 111.4 . . ?
C33 C35 H35E 109.9 . . ?
H35D C35 H35E 105.2 . . ?
C33 C35 H35F 113.9 . . ?
H35D C35 H35F 106.9 . . ?
H35E C35 H35F 109.1 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 N1 C17 113.0(4) . . ?
C14 N1 C15 114.7(4) . . ?
C17 N1 C15 111.2(4) . . ?
C14 N1 H1A 105.6 . . ?
C17 N1 H1A 105.6 . . ?
C15 N1 H1A 105.9 . . ?
C32 N2 C34 112.2(7) . . ?
C32 N2 C33 112.7(5) . . ?
C34 N2 C33 114.9(6) . . ?
C32 N2 H2B 105.3 . . ?
C34 N2 H2B 105.2 . . ?
C33 N2 H2B 105.5 . . ?
C12 O3 C13 119.2(4) . . ?
C29 O6 C31 115.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -13.6(13) . . . . ?
O1 C1 C2 C7 161.9(8) . . . . ?
O2 C1 C2 C3 162.7(9) . . . . ?
O1 C1 C2 C3 -21.8(12) . . . . ?
C7 C2 C3 C4 -1.1(11) . . . . ?
C1 C2 C3 C4 -177.4(7) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C3 C4 C5 C8 -179.6(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C8 C5 C6 C7 -179.5(5) . . . . ?
C3 C2 C7 C6 2.0(10) . . . . ?
C1 C2 C7 C6 178.3(6) . . . . ?
C5 C6 C7 C2 -1.4(10) . . . . ?
C6 C5 C8 C9 23(12) . . . . ?
C4 C5 C8 C9 -156(11) . . . . ?
C5 C8 C9 C10 71(56) . . . . ?
C8 C9 C10 C12 -131(50) . . . . ?
C8 C9 C10 C11 47(50) . . . . ?
C12 C10 C11 C12 -1.4(8) . . . 5_766 ?
C9 C10 C11 C12 -179.3(4) . . . 5_766 ?
C11 C10 C12 O3 -178.5(4) . . . . ?
C9 C10 C12 O3 -0.5(6) . . . . ?
C11 C10 C12 C11 1.4(7) . . . 5_766 ?
C9 C10 C12 C11 179.3(4) . . . 5_766 ?
O3 C13 C14 N1 -82.0(5) . . . . ?
O4 C19 C20 C25 1.1(11) . . . . ?
O5 C19 C20 C25 179.7(6) . . . . ?
O4 C19 C20 C21 -175.9(7) . . . . ?
O5 C19 C20 C21 2.7(10) . . . . ?
C25 C20 C21 C22 0.1(10) . . . . ?
C19 C20 C21 C22 177.1(6) . . . . ?
C20 C21 C22 C23 1.9(10) . . . . ?
C21 C22 C23 C24 -3.0(9) . . . . ?
C21 C22 C23 C26 178.5(6) . . . . ?
C22 C23 C24 C25 2.2(9) . . . . ?
C26 C23 C24 C25 -179.2(5) . . . . ?
C21 C20 C25 C24 -0.8(10) . . . . ?
C19 C20 C25 C24 -177.8(6) . . . . ?
C23 C24 C25 C20 -0.4(9) . . . . ?
C22 C23 C26 C27 -19(8) . . . . ?
C24 C23 C26 C27 163(7) . . . . ?
C23 C26 C27 C28 -148(12) . . . . ?
C26 C27 C28 C29 138(15) . . . . ?
C26 C27 C28 C30 -40(15) . . . . ?
C30 C28 C29 C30 -1.0(7) . . . 5_667 ?
C27 C28 C29 C30 -179.6(4) . . . 5_667 ?
C30 C28 C29 O6 179.8(4) . . . . ?
C27 C28 C29 O6 1.2(6) . . . . ?
C29 C28 C30 C29 1.0(7) . . . 5_667 ?
C27 C28 C30 C29 179.6(4) . . . 5_667 ?
O6 C31 C32 N2 79.8(6) . . . . ?
C13 C14 N1 C17 -168.2(4) . . . . ?
C13 C14 N1 C15 62.9(6) . . . . ?
C18 C17 N1 C14 68.1(7) . . . . ?
C18 C17 N1 C15 -161.3(6) . . . . ?
C16 C15 N1 C14 69.0(7) . . . . ?
C16 C15 N1 C17 -60.7(7) . . . . ?
C31 C32 N2 C34 159.4(6) . . . . ?
C31 C32 N2 C33 -68.9(8) . . . . ?
C36 C34 N2 C32 60.9(12) . . . . ?
C36 C34 N2 C33 -69.6(14) . . . . ?
C35 C33 N2 C32 169.5(10) . . . . ?
C35 C33 N2 C34 -60.3(12) . . . . ?
C10 C12 O3 C13 179.5(4) . . . . ?
C11 C12 O3 C13 -0.3(7) 5_766 . . . ?
C14 C13 O3 C12 -168.5(4) . . . . ?
C30 C29 O6 C31 5.8(6) 5_667 . . . ?
C28 C29 O6 C31 -175.0(4) . . . . ?
C32 C31 O6 C29 171.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        64.99
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.066
