# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_do3adien
_database_code_depnum_ccdc_archive 'CCDC 1430249'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H34 N6 O7, 2(H2 O)'
_chemical_formula_sum            'C19 H38 N6 O9'
_chemical_formula_weight         494.55
_chemical_compound_source        'synthesized by the authors'

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   7.7686(3)
_cell_length_b                   15.4411(5)
_cell_length_c                   19.4703(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.165(2)
_cell_angle_gamma                90.00
_cell_volume                     2332.01(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5225
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(1)
_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 8.3333
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14491
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4582
_reflns_number_gt                3599
_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    ?
_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)+(0.0922P)²+2.3686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4582
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.7521(3) 0.18290(14) 0.85636(12) 0.0402(6) Uani 1 1 d . . .
C2 C 0.5803(4) 0.17787(17) 0.88276(15) 0.0446(8) Uani 1 1 d . A .
H21 H 0.5650 0.1199 0.9033 0.054 Uiso 1 1 calc R . .
H22 H 0.4936 0.1841 0.8439 0.054 Uiso 1 1 calc R . .
C3 C 0.5467(4) 0.24618(18) 0.93631(14) 0.0409(7) Uani 1 1 d . . .
H31 H 0.4247 0.2425 0.9483 0.049 Uiso 1 1 calc R A .
H32 H 0.6198 0.2341 0.9785 0.049 Uiso 1 1 calc R . .
N4 N 0.5831(2) 0.33627(12) 0.91198(10) 0.0218(4) Uani 1 1 d . A .
H41 H 0.680(4) 0.3416(17) 0.8940(14) 0.025(7) Uiso 1 1 d . . .
C5 C 0.4540(3) 0.36376(17) 0.85576(12) 0.0291(6) Uani 1 1 d . . .
H51 H 0.3471 0.3834 0.8764 0.035 Uiso 1 1 calc R A .
H52 H 0.4247 0.3136 0.8257 0.035 Uiso 1 1 calc R . .
C6 C 0.5233(3) 0.43584(16) 0.81316(13) 0.0292(6) Uani 1 1 d . A .
H61 H 0.4306 0.4572 0.7806 0.035 Uiso 1 1 calc R . .
H62 H 0.5603 0.4844 0.8437 0.035 Uiso 1 1 calc R . .
N7 N 0.6700(2) 0.40693(12) 0.77449(9) 0.0219(4) Uani 1 1 d . . .
C8 C 0.6108(3) 0.37678(16) 0.70562(12) 0.0275(5) Uani 1 1 d . A .
H81 H 0.5809 0.4275 0.6762 0.033 Uiso 1 1 calc R . .
H82 H 0.5054 0.3414 0.7092 0.033 Uiso 1 1 calc R . .
C9 C 0.7469(3) 0.32347(18) 0.67231(13) 0.0350(6) Uani 1 1 d . . .
H91 H 0.6950 0.2956 0.6303 0.042 Uiso 1 1 calc R A .
H92 H 0.8402 0.3622 0.6583 0.042 Uiso 1 1 calc R . .
N10 N 0.8222(2) 0.25507(15) 0.71962(12) 0.0311(5) Uani 1 1 d . A .
H101 H 0.841(3) 0.2774(18) 0.7555(15) 0.025(7) Uiso 1 1 d . . .
C11 C 0.7007(3) 0.18146(16) 0.73076(14) 0.0302(6) Uani 1 1 d . . .
H111 H 0.6955 0.1431 0.6899 0.036 Uiso 1 1 calc R A .
H112 H 0.5835 0.2045 0.7366 0.036 Uiso 1 1 calc R . .
C12 C 0.7595(4) 0.13032(18) 0.79347(16) 0.0470(8) Uani 1 1 d . A .
H121 H 0.6851 0.0786 0.7973 0.056 Uiso 1 1 calc R . .
H122 H 0.8792 0.1102 0.7886 0.056 Uiso 1 1 calc R . .
C20A C 0.8515(7) 0.1406(3) 0.9173(3) 0.0356(15) Uani 0.559(8) 1 d P A 1
H201 H 0.8148 0.1650 0.9612 0.043 Uiso 0.559(8) 1 calc PR A 1
H202 H 0.8310 0.0773 0.9174 0.043 Uiso 0.559(8) 1 calc PR A 1
C21A C 1.0401(8) 0.1597(5) 0.9085(3) 0.055(2) Uani 0.559(8) 1 d P A 1
H211 H 1.0616 0.2229 0.9085 0.066 Uiso 0.559(8) 1 calc PR A 1
H212 H 1.0780 0.1348 0.8650 0.066 Uiso 0.559(8) 1 calc PR A 1
C20B C 0.9297(7) 0.1857(3) 0.8958(3) 0.0211(16) Uani 0.441(8) 1 d P A 2
H203 H 1.0175 0.2065 0.8647 0.025 Uiso 0.441(8) 1 calc PR A 2
H204 H 0.9257 0.2269 0.9346 0.025 Uiso 0.441(8) 1 calc PR A 2
C21B C 0.9813(7) 0.0968(4) 0.9232(3) 0.0279(16) Uani 0.441(8) 1 d P A 2
H213 H 0.8869 0.0700 0.9479 0.033 Uiso 0.441(8) 1 calc PR A 2
H214 H 1.0129 0.0578 0.8855 0.033 Uiso 0.441(8) 1 calc PR A 2
N22 N 1.1348(4) 0.1160(2) 0.97140(14) 0.0597(8) Uani 1 1 d . . .
C23 C 1.2672(4) 0.0578(2) 0.97590(17) 0.0439(7) Uani 1 1 d . A .
O23 O 1.3095(3) 0.01009(17) 0.92923(13) 0.0602(7) Uani 1 1 d . . .
N24 N 1.3460(3) 0.06540(17) 1.03982(13) 0.0445(6) Uani 1 1 d . . .
H241 H 1.460(6) 0.050(3) 1.052(2) 0.076(12) Uiso 1 1 d . . .
C25 C 1.2733(4) 0.1309(2) 1.07995(17) 0.0516(8) Uani 1 1 d . A .
H251 H 1.3496 0.1822 1.0844 0.062 Uiso 1 1 calc R . .
H252 H 1.2497 0.1094 1.1264 0.062 Uiso 1 1 calc R . .
C26 C 1.1100(6) 0.1513(3) 1.03895(19) 0.0724(12) Uani 1 1 d . A .
H261 H 1.0099 0.1238 1.0596 0.087 Uiso 1 1 calc R . .
H262 H 1.0908 0.2146 1.0365 0.087 Uiso 1 1 calc R . .
C30 C 0.5845(3) 0.40013(16) 0.97021(12) 0.0264(5) Uani 1 1 d . . .
H301 H 0.4780 0.3920 0.9951 0.032 Uiso 1 1 calc R A .
H302 H 0.5810 0.4593 0.9506 0.032 Uiso 1 1 calc R . .
C31 C 0.7383(3) 0.39405(14) 1.02178(11) 0.0212(5) Uani 1 1 d . A .
O311 O 0.8272(2) 0.32770(10) 1.02681(9) 0.0290(4) Uani 1 1 d . . .
O312 O 0.7578(2) 0.46266(11) 1.05725(8) 0.0275(4) Uani 1 1 d . . .
C40 C 0.8070(3) 0.47193(15) 0.77317(12) 0.0280(5) Uani 1 1 d . A .
H401 H 0.7550 0.5299 0.7656 0.034 Uiso 1 1 calc R . .
H402 H 0.8804 0.4596 0.7343 0.034 Uiso 1 1 calc R . .
C41 C 0.9174(3) 0.47226(14) 0.83965(12) 0.0230(5) Uani 1 1 d . . .
O411 O 1.0441(2) 0.52786(11) 0.83688(10) 0.0329(4) Uani 1 1 d . A .
H41O H 1.103(5) 0.529(2) 0.874(2) 0.055(10) Uiso 1 1 d . . .
O412 O 0.8905(2) 0.42764(11) 0.88897(8) 0.0258(4) Uani 1 1 d . A .
C50 C 0.9932(3) 0.2236(2) 0.69747(18) 0.0525(9) Uani 1 1 d . . .
H501 H 0.9988 0.2320 0.6472 0.063 Uiso 1 1 calc R A .
H502 H 1.0041 0.1609 0.7071 0.063 Uiso 1 1 calc R . .
C51 C 1.1421(3) 0.27122(18) 0.73429(14) 0.0338(6) Uani 1 1 d . A .
O511 O 1.1052(2) 0.33446(16) 0.76874(13) 0.0591(7) Uani 1 1 d . . .
O512 O 1.2874(2) 0.23908(15) 0.72619(11) 0.0457(5) Uani 1 1 d . . .
O1W O 0.1706(2) 0.37433(13) 0.00473(10) 0.0384(5) Uani 1 1 d . . .
H11W H 0.0615 0.3617 0.0075 0.046 Uiso 1 1 d R . .
H12W H 0.1682 0.4241 -0.0158 0.046 Uiso 1 1 d R . .
O2W O 0.3912(3) 0.35900(17) 0.11927(11) 0.0592(7) Uani 1 1 d . . .
H21W H 0.3423 0.3242 0.1526 0.071 Uiso 1 1 d R . .
H22W H 0.3053 0.3597 0.0843 0.071 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
N1 C2 1.458(4) . ?
N1 C12 1.473(3) . ?
N1 C20A 1.527(5) . ?
N1 C20B 1.542(6) . ?
C2 C3 1.516(4) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 N4 1.501(3) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C30 1.502(3) . ?
N4 C5 1.504(3) . ?
N4 H41 0.85(3) . ?
C5 C6 1.505(4) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.470(3) . ?
C6 H61 0.9900 . ?
C6 H62 0.9900 . ?
N7 C40 1.464(3) . ?
N7 C8 1.469(3) . ?
C8 C9 1.514(4) . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C9 N10 1.499(4) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
N10 C50 1.500(3) . ?
N10 C11 1.501(3) . ?
N10 H101 0.79(3) . ?
C11 C12 1.504(4) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 H121 0.9900 . ?
C12 H122 0.9900 . ?
C20A C21A 1.514(8) . ?
C20A H201 0.9900 . ?
C20A H202 0.9900 . ?
C21A N22 1.548(7) . ?
C21A H211 0.9900 . ?
C21A H212 0.9900 . ?
C20B C21B 1.518(8) . ?
C20B H203 0.9900 . ?
C20B H204 0.9900 . ?
C21B N22 1.506(6) . ?
C21B H213 0.9900 . ?
C21B H214 0.9900 . ?
N22 C23 1.366(4) . ?
N22 C26 1.446(4) . ?
C23 O23 1.228(4) . ?
C23 N24 1.361(4) . ?
N24 C25 1.415(4) . ?
N24 H241 0.94(4) . ?
C25 C26 1.495(5) . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 H261 0.9900 . ?
C26 H262 0.9900 . ?
C30 C31 1.520(3) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 O311 1.236(3) . ?
C31 O312 1.269(3) . ?
C40 C41 1.513(3) . ?
C40 H401 0.9900 . ?
C40 H402 0.9900 . ?
C41 O412 1.209(3) . ?
C41 O411 1.310(3) . ?
O411 H41O 0.84(4) . ?
C50 C51 1.517(3) . ?
C50 H501 0.9900 . ?
C50 H502 0.9900 . ?
C51 O511 1.228(3) . ?
C51 O512 1.251(3) . ?
O1W H11W 0.8747 . ?
O1W H12W 0.8650 . ?
O2W H21W 0.9394 . ?
O2W H22W 0.9267 . ?

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 N1 C12 110.0(2) . . ?
C2 N1 C20A 97.8(3) . . ?
C12 N1 C20A 111.7(3) . . ?
C2 N1 C20B 129.6(3) . . ?
C12 N1 C20B 110.7(3) . . ?
N1 C2 C3 113.7(2) . . ?
N1 C2 H21 108.8 . . ?
C3 C2 H21 108.8 . . ?
N1 C2 H22 108.8 . . ?
C3 C2 H22 108.8 . . ?
H21 C2 H22 107.7 . . ?
N4 C3 C2 112.6(2) . . ?
N4 C3 H31 109.1 . . ?
C2 C3 H31 109.1 . . ?
N4 C3 H32 109.1 . . ?
C2 C3 H32 109.1 . . ?
H31 C3 H32 107.8 . . ?
C3 N4 C30 111.33(19) . . ?
C3 N4 C5 111.2(2) . . ?
C30 N4 C5 109.92(18) . . ?
C3 N4 H41 113.8(18) . . ?
C30 N4 H41 106.1(18) . . ?
C5 N4 H41 104.1(18) . . ?
N4 C5 C6 111.43(19) . . ?
N4 C5 H51 109.3 . . ?
C6 C5 H51 109.3 . . ?
N4 C5 H52 109.3 . . ?
C6 C5 H52 109.3 . . ?
H51 C5 H52 108.0 . . ?
N7 C6 C5 111.64(19) . . ?
N7 C6 H61 109.3 . . ?
C5 C6 H61 109.3 . . ?
N7 C6 H62 109.3 . . ?
C5 C6 H62 109.3 . . ?
H61 C6 H62 108.0 . . ?
C40 N7 C8 113.11(18) . . ?
C40 N7 C6 112.70(19) . . ?
C8 N7 C6 110.58(18) . . ?
N7 C8 C9 111.9(2) . . ?
N7 C8 H81 109.2 . . ?
C9 C8 H81 109.2 . . ?
N7 C8 H82 109.2 . . ?
C9 C8 H82 109.2 . . ?
H81 C8 H82 107.9 . . ?
N10 C9 C8 112.2(2) . . ?
N10 C9 H91 109.2 . . ?
C8 C9 H91 109.2 . . ?
N10 C9 H92 109.2 . . ?
C8 C9 H92 109.2 . . ?
H91 C9 H92 107.9 . . ?
C9 N10 C50 111.9(2) . . ?
C9 N10 C11 113.24(19) . . ?
C50 N10 C11 111.8(2) . . ?
C9 N10 H101 106(2) . . ?
C50 N10 H101 106(2) . . ?
C11 N10 H101 107(2) . . ?
N10 C11 C12 110.5(2) . . ?
N10 C11 H111 109.6 . . ?
C12 C11 H111 109.6 . . ?
N10 C11 H112 109.6 . . ?
C12 C11 H112 109.6 . . ?
H111 C11 H112 108.1 . . ?
N1 C12 C11 111.2(2) . . ?
N1 C12 H121 109.4 . . ?
C11 C12 H121 109.4 . . ?
N1 C12 H122 109.4 . . ?
C11 C12 H122 109.4 . . ?
H121 C12 H122 108.0 . . ?
C21A C20A N1 106.2(4) . . ?
C21A C20A H201 110.5 . . ?
N1 C20A H201 110.5 . . ?
C21A C20A H202 110.5 . . ?
N1 C20A H202 110.5 . . ?
H201 C20A H202 108.7 . . ?
C20A C21A N22 104.2(5) . . ?
C20A C21A H211 110.9 . . ?
N22 C21A H211 110.9 . . ?
C20A C21A H212 110.9 . . ?
N22 C21A H212 110.9 . . ?
H211 C21A H212 108.9 . . ?
C21B C20B N1 111.2(4) . . ?
C21B C20B H203 109.4 . . ?
N1 C20B H203 109.4 . . ?
C21B C20B H204 109.4 . . ?
N1 C20B H204 109.4 . . ?
H203 C20B H204 108.0 . . ?
N22 C21B C20B 103.0(4) . . ?
N22 C21B H213 111.2 . . ?
C20B C21B H213 111.2 . . ?
N22 C21B H214 111.2 . . ?
C20B C21B H214 111.2 . . ?
H213 C21B H214 109.1 . . ?
C23 N22 C26 109.1(3) . . ?
C23 N22 C21B 118.5(3) . . ?
C26 N22 C21B 120.0(3) . . ?
C23 N22 C21A 131.4(3) . . ?
C26 N22 C21A 118.3(3) . . ?
O23 C23 N24 127.1(3) . . ?
O23 C23 N22 125.3(3) . . ?
N24 C23 N22 107.5(3) . . ?
C23 N24 C25 113.2(2) . . ?
C23 N24 H241 125(3) . . ?
C25 N24 H241 116(3) . . ?
N24 C25 C26 102.1(3) . . ?
N24 C25 H251 111.4 . . ?
C26 C25 H251 111.4 . . ?
N24 C25 H252 111.4 . . ?
C26 C25 H252 111.4 . . ?
H251 C25 H252 109.2 . . ?
N22 C26 C25 104.8(3) . . ?
N22 C26 H261 110.8 . . ?
C25 C26 H261 110.8 . . ?
N22 C26 H262 110.8 . . ?
C25 C26 H262 110.8 . . ?
H261 C26 H262 108.9 . . ?
N4 C30 C31 115.51(18) . . ?
N4 C30 H301 108.4 . . ?
C31 C30 H301 108.4 . . ?
N4 C30 H302 108.4 . . ?
C31 C30 H302 108.4 . . ?
H301 C30 H302 107.5 . . ?
O311 C31 O312 126.8(2) . . ?
O311 C31 C30 121.2(2) . . ?
O312 C31 C30 111.94(19) . . ?
N7 C40 C41 111.44(19) . . ?
N7 C40 H401 109.3 . . ?
C41 C40 H401 109.3 . . ?
N7 C40 H402 109.3 . . ?
C41 C40 H402 109.3 . . ?
H401 C40 H402 108.0 . . ?
O412 C41 O411 124.7(2) . . ?
O412 C41 C40 124.3(2) . . ?
O411 C41 C40 111.02(19) . . ?
C41 O411 H41O 111(2) . . ?
N10 C50 C51 111.8(2) . . ?
N10 C50 H501 109.2 . . ?
C51 C50 H501 109.2 . . ?
N10 C50 H502 109.2 . . ?
C51 C50 H502 109.2 . . ?
H501 C50 H502 107.9 . . ?
O511 C51 O512 128.6(2) . . ?
O511 C51 C50 116.6(2) . . ?
O512 C51 C50 114.7(2) . . ?
H11W O1W H12W 103.4 . . ?
H21W O2W H22W 102.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
