# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_dp1
_database_code_depnum_ccdc_archive 'CCDC 1426948'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2015-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 N4 O6'
_chemical_formula_sum            'C26 H38 N4 O6'
_chemical_formula_weight         502.60
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5276(8)
_cell_length_b                   11.0184(8)
_cell_length_c                   12.8075(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.792(7)
_cell_angle_gamma                90
_cell_volume                     1459.36(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             540.0
_exptl_crystal_size_max          0.4856
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.2584
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6459
_diffrn_reflns_point_group_measured_fraction_full 0.683
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.018
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.272
_reflns_Friedel_fraction_full    0.330
_reflns_Friedel_fraction_max     0.259
_reflns_number_gt                2155
_reflns_number_total             4468
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(1)
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2206
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O4 O 0.4696(4) 0.8407(4) 0.2364(3) 0.0727(13) Uani 1 1 d . . . . .
O5 O 0.2683(4) 0.6203(5) 0.2870(3) 0.0751(13) Uani 1 1 d . . . . .
N2 N 0.5305(4) 0.7535(4) 0.3995(3) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.5473 0.6854 0.4318 0.064 Uiso 1 1 calc R . . . .
O3 O 0.3923(4) 1.0233(4) 0.4956(3) 0.0815(14) Uani 1 1 d . . . . .
O6 O 0.2147(4) 0.5002(5) 0.1403(3) 0.0808(14) Uani 1 1 d . . . . .
C13 C 0.6347(6) 0.6340(6) 0.1822(5) 0.0665(17) Uani 1 1 d . . . . .
H13a H 0.6188 0.7018 0.1332 0.080 Uiso 1 1 calc R . . . .
H13b H 0.7158 0.6487 0.2305 0.080 Uiso 1 1 calc R . . . .
C11 C 0.5034(5) 0.7515(6) 0.2912(4) 0.0573(14) Uani 1 1 d . . . . .
N1 N 0.2972(5) 0.8618(5) 0.4093(4) 0.0683(14) Uani 1 1 d . . . . .
H1 H 0.3061 0.7881 0.3900 0.082 Uiso 1 1 calc R . . . .
N3 N 0.4084(4) 0.5859(5) 0.1733(3) 0.0661(14) Uani 1 1 d . . . . .
H3 H 0.4126 0.5693 0.1085 0.079 Uiso 1 1 calc R . . . .
C16 C 0.6746(5) 0.4016(7) 0.1632(4) 0.0651(17) Uani 1 1 d . . . . .
N4 N 0.6324(6) 0.3852(7) -0.0111(4) 0.0856(19) Uani 1 1 d . . . . .
H4 H 0.6217 0.3564 -0.0746 0.103 Uiso 1 1 calc R . . . .
C7 C 0.4003(6) 0.9229(6) 0.4562(5) 0.0638(16) Uani 1 1 d . . . . .
C8 C 0.5330(6) 0.8624(6) 0.4647(5) 0.0609(15) Uani 1 1 d . . . . .
C12 C 0.5234(5) 0.6259(6) 0.2465(4) 0.0580(15) Uani 1 1 d . . . . .
H12 H 0.5458 0.5674 0.3046 0.070 Uiso 1 1 calc R . . . .
C14 C 0.6453(5) 0.5213(7) 0.1220(4) 0.0644(17) Uani 1 1 d . . . . .
C15 C 0.6187(6) 0.5059(8) 0.0144(5) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.5947 0.5677 -0.0348 0.098 Uiso 1 1 calc R . . . .
C17 C 0.6653(7) 0.3194(8) 0.0790(5) 0.074(2) Uani 1 1 d . . . . .
C9 C 0.5746(8) 0.8207(7) 0.5788(5) 0.084(2) Uani 1 1 d . . . . .
H9a H 0.5090 0.7693 0.5980 0.125 Uiso 1 1 calc GR . . . .
H9b H 0.5870 0.8901 0.6250 0.125 Uiso 1 1 calc GR . . . .
H9c H 0.6542 0.7763 0.5858 0.125 Uiso 1 1 calc GR . . . .
C22 C 0.2940(6) 0.5746(6) 0.2072(5) 0.0630(16) Uani 1 1 d . . . . .
C20 C 0.7253(8) 0.2331(8) 0.2824(7) 0.098(2) Uani 1 1 d . . . . .
H20 H 0.7459 0.2019 0.3510 0.118 Uiso 1 1 calc R . . . .
C21 C 0.7078(7) 0.3550(8) 0.2672(5) 0.0753(18) Uani 1 1 d . . . . .
H21 H 0.7177 0.4072 0.3252 0.090 Uiso 1 1 calc R . . . .
C18 C 0.6846(8) 0.1962(9) 0.0955(7) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.6783 0.1432 0.0382 0.110 Uiso 1 1 calc R . . . .
C3 C 0.1696(7) 0.9160(8) 0.3898(6) 0.086(2) Uani 1 1 d . . . . .
H3a H 0.1757 0.9952 0.4252 0.103 Uiso 1 1 calc R . . . .
O2 O 0.0842(9) 0.7306(10) 0.4318(8) 0.172(4) Uani 1 1 d . . . . .
C19 C 0.7121(8) 0.1547(10) 0.1945(8) 0.109(3) Uani 1 1 d . . . . .
H19 H 0.7230 0.0717 0.2060 0.130 Uiso 1 1 calc R . . . .
C23 C 0.0820(6) 0.4769(8) 0.1517(6) 0.081(2) Uani 1 1 d . . . . .
C10 C 0.6314(8) 0.9560(7) 0.4375(7) 0.096(2) Uani 1 1 d . . . . .
H10a H 0.7166 0.9213 0.4516 0.144 Uiso 1 1 calc GR . . . .
H10b H 0.6300 1.0273 0.4804 0.144 Uiso 1 1 calc GR . . . .
H10c H 0.6088 0.9776 0.3637 0.144 Uiso 1 1 calc GR . . . .
C5 C 0.1208(9) 0.9368(13) 0.2710(7) 0.118(4) Uani 1 1 d . . . . .
C6 C 0.2077(13) 1.0318(12) 0.2328(8) 0.152(5) Uani 1 1 d . . . . .
H6a H 0.2021 1.1067 0.2701 0.229 Uiso 1 1 calc GR . . . .
H6b H 0.1801 1.0448 0.1579 0.229 Uiso 1 1 calc GR . . . .
H6c H 0.2956 1.0037 0.2466 0.229 Uiso 1 1 calc GR . . . .
O1 O 0.0079(13) 0.8789(12) 0.4927(11) 0.232(5) Uani 1 1 d . . . . .
C2 C 0.0771(9) 0.8392(13) 0.4367(9) 0.118(4) Uani 1 1 d . . . . .
C24 C 0.0806(9) 0.4147(11) 0.2575(7) 0.126(3) Uani 1 1 d . . . . .
H24a H 0.1332 0.3430 0.2630 0.189 Uiso 1 1 calc GR . . . .
H24b H -0.0065 0.3928 0.2619 0.189 Uiso 1 1 calc GR . . . .
H24c H 0.1142 0.4692 0.3146 0.189 Uiso 1 1 calc GR . . . .
C26 C 0.0372(10) 0.3885(12) 0.0619(8) 0.146(4) Uani 1 1 d . . . . .
H26a H 0.0309 0.4296 -0.0050 0.219 Uiso 1 1 calc GR . . . .
H26b H -0.0459 0.3565 0.0680 0.219 Uiso 1 1 calc GR . . . .
H26c H 0.0983 0.3232 0.0657 0.219 Uiso 1 1 calc GR . . . .
C4 C -0.0194(11) 0.972(2) 0.2537(9) 0.246(11) Uani 1 1 d . . . A 2
H4a H -0.0665 0.9121 0.2857 0.369 Uiso 1 1 calc GR . . A 2
H4b H -0.0536 0.9760 0.1788 0.369 Uiso 1 1 calc GR . . A 2
H4c H -0.0279 1.0495 0.2855 0.369 Uiso 1 1 calc GR . . A 2
C25 C 0.0054(8) 0.5894(11) 0.1367(11) 0.156(5) Uani 1 1 d . . . . .
H25a H 0.0184 0.6341 0.2022 0.234 Uiso 1 1 calc GR . . . .
H25b H -0.0845 0.5697 0.1156 0.234 Uiso 1 1 calc GR . . . .
H25c H 0.0325 0.6379 0.0825 0.234 Uiso 1 1 calc GR . . . .
C1 C -0.0175(15) 0.6589(16) 0.4710(14) 0.212(8) Uani 1 1 d . . . . .
H1a H -0.0807 0.6318 0.4116 0.318 Uiso 1 1 calc GR . . . .
H1b H -0.0587 0.7089 0.5163 0.318 Uiso 1 1 calc GR . . . .
H1c H 0.0214 0.5900 0.5104 0.318 Uiso 1 1 calc GR . . . .
H5 H 0.101(6) 0.877(7) 0.200(5) 0.08(2) Uiso 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
O4 C11 1.221(7) . ?
O5 C22 1.214(7) . ?
N2 H2 0.8600 . ?
N2 C11 1.363(6) . ?
N2 C8 1.459(7) . ?
O3 C7 1.226(7) . ?
O6 C22 1.354(7) . ?
O6 C23 1.454(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C12 1.556(7) . ?
C13 C14 1.477(9) . ?
C11 C12 1.527(9) . ?
N1 H1 0.8600 . ?
N1 C7 1.322(8) . ?
N1 C3 1.448(8) . ?
N3 H3 0.8600 . ?
N3 C12 1.454(7) . ?
N3 C22 1.360(7) . ?
C16 C14 1.433(10) . ?
C16 C17 1.398(9) . ?
C16 C21 1.408(9) . ?
N4 H4 0.8600 . ?
N4 C15 1.383(10) . ?
N4 C17 1.352(9) . ?
C7 C8 1.533(9) . ?
C8 C9 1.517(8) . ?
C8 C10 1.547(9) . ?
C12 H12 0.9800 . ?
C14 C15 1.365(8) . ?
C15 H15 0.9300 . ?
C17 C18 1.384(11) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.365(11) . ?
C20 C19 1.405(11) . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.328(12) . ?
C3 H3a 0.9800 . ?
C3 C5 1.529(11) . ?
C3 C2 1.498(14) . ?
O2 C2 1.202(13) . ?
O2 C1 1.490(13) . ?
C19 H19 0.9300 . ?
C23 C24 1.521(11) . ?
C23 C26 1.513(11) . ?
C23 C25 1.472(13) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C5 C6 1.529(16) . ?
C5 C4 1.502(13) . ?
C5 H5 1.11(7) . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
O1 C2 1.197(12) . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 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
C11 N2 H2 117.5 . . ?
C11 N2 C8 125.0(5) . . ?
C8 N2 H2 117.5 . . ?
C22 O6 C23 122.3(5) . . ?
H13a C13 H13b 108.0 . . ?
C12 C13 H13a 109.3 . . ?
C12 C13 H13b 109.3 . . ?
C14 C13 H13a 109.3 . . ?
C14 C13 H13b 109.3 . . ?
C14 C13 C12 111.5(5) . . ?
O4 C11 N2 123.7(6) . . ?
O4 C11 C12 124.1(5) . . ?
N2 C11 C12 112.3(5) . . ?
C7 N1 H1 119.2 . . ?
C7 N1 C3 121.7(6) . . ?
C3 N1 H1 119.2 . . ?
C12 N3 H3 119.9 . . ?
C22 N3 H3 119.9 . . ?
C22 N3 C12 120.2(4) . . ?
C17 C16 C14 109.4(6) . . ?
C17 C16 C21 117.6(7) . . ?
C21 C16 C14 133.0(6) . . ?
C15 N4 H4 125.2 . . ?
C17 N4 H4 125.2 . . ?
C17 N4 C15 109.6(6) . . ?
O3 C7 N1 122.1(6) . . ?
O3 C7 C8 119.7(6) . . ?
N1 C7 C8 118.1(6) . . ?
N2 C8 C7 113.4(5) . . ?
N2 C8 C9 105.9(5) . . ?
N2 C8 C10 111.2(5) . . ?
C7 C8 C10 109.5(6) . . ?
C9 C8 C7 107.1(5) . . ?
C9 C8 C10 109.5(6) . . ?
C13 C12 H12 110.0 . . ?
C11 C12 C13 108.5(5) . . ?
C11 C12 H12 110.0 . . ?
N3 C12 C13 107.2(4) . . ?
N3 C12 C11 111.1(5) . . ?
N3 C12 H12 110.0 . . ?
C16 C14 C13 127.9(5) . . ?
C15 C14 C13 127.6(7) . . ?
C15 C14 C16 104.3(6) . . ?
N4 C15 H15 124.8 . . ?
C14 C15 N4 110.3(7) . . ?
C14 C15 H15 124.8 . . ?
N4 C17 C16 106.4(7) . . ?
N4 C17 C18 131.6(7) . . ?
C18 C17 C16 122.0(7) . . ?
C8 C9 H9a 109.5 . . ?
C8 C9 H9b 109.5 . . ?
C8 C9 H9c 109.5 . . ?
H9a C9 H9b 109.5 . . ?
H9a C9 H9c 109.5 . . ?
H9b C9 H9c 109.5 . . ?
O5 C22 O6 125.1(5) . . ?
O5 C22 N3 125.5(6) . . ?
O6 C22 N3 109.3(5) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(8) . . ?
C19 C20 H20 120.0 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(8) . . ?
C19 C18 H18 120.5 . . ?
N1 C3 H3a 108.0 . . ?
N1 C3 C5 111.2(6) . . ?
N1 C3 C2 110.4(7) . . ?
C5 C3 H3a 108.0 . . ?
C2 C3 H3a 108.0 . . ?
C2 C3 C5 111.2(8) . . ?
C2 O2 C1 117.0(11) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(10) . . ?
C18 C19 H19 119.2 . . ?
O6 C23 C24 109.8(6) . . ?
O6 C23 C26 101.9(6) . . ?
O6 C23 C25 110.5(7) . . ?
C26 C23 C24 109.5(8) . . ?
C25 C23 C24 113.5(9) . . ?
C25 C23 C26 111.0(8) . . ?
C8 C10 H10a 109.5 . . ?
C8 C10 H10b 109.5 . . ?
C8 C10 H10c 109.5 . . ?
H10a C10 H10b 109.5 . . ?
H10a C10 H10c 109.5 . . ?
H10b C10 H10c 109.5 . . ?
C3 C5 C6 108.1(9) . . ?
C3 C5 H5 134(4) . . ?
C6 C5 H5 100(3) . . ?
C4 C5 C3 108.8(8) . . ?
C4 C5 C6 114.1(13) . . ?
C4 C5 H5 90(3) . . ?
C5 C6 H6a 109.5 . . ?
C5 C6 H6b 109.5 . . ?
C5 C6 H6c 109.5 . . ?
H6a C6 H6b 109.5 . . ?
H6a C6 H6c 109.5 . . ?
H6b C6 H6c 109.5 . . ?
O2 C2 C3 119.4(9) . . ?
O1 C2 C3 123.2(12) . . ?
O1 C2 O2 116.5(13) . . ?
C23 C24 H24a 109.5 . . ?
C23 C24 H24b 109.5 . . ?
C23 C24 H24c 109.5 . . ?
H24a C24 H24b 109.5 . . ?
H24a C24 H24c 109.5 . . ?
H24b C24 H24c 109.5 . . ?
C23 C26 H26a 109.5 . . ?
C23 C26 H26b 109.5 . . ?
C23 C26 H26c 109.5 . . ?
H26a C26 H26b 109.5 . . ?
H26a C26 H26c 109.5 . . ?
H26b C26 H26c 109.5 . . ?
C5 C4 H4a 109.5 . . ?
C5 C4 H4b 109.5 . . ?
C5 C4 H4c 109.5 . . ?
H4a C4 H4b 109.5 . . ?
H4a C4 H4c 109.5 . . ?
H4b C4 H4c 109.5 . . ?
C23 C25 H25a 109.5 . . ?
C23 C25 H25b 109.5 . . ?
C23 C25 H25c 109.5 . . ?
H25a C25 H25b 109.5 . . ?
H25a C25 H25c 109.5 . . ?
H25b C25 H25c 109.5 . . ?
O2 C1 H1a 109.5 . . ?
O2 C1 H1b 109.5 . . ?
O2 C1 H1c 109.5 . . ?
H1a C1 H1b 109.5 . . ?
H1a C1 H1c 109.5 . . ?
H1b C1 H1c 109.5 . . ?

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
O4 C11 C12 C13 62.7(7) . . . . ?
O4 C11 C12 N3 -54.8(7) . . . . ?
N2 C11 C12 C13 -115.9(5) . . . . ?
N2 C11 C12 N3 126.6(5) . . . . ?
O3 C7 C8 N2 -170.3(5) . . . . ?
O3 C7 C8 C9 73.2(7) . . . . ?
O3 C7 C8 C10 -45.5(8) . . . . ?
C13 C14 C15 N4 -176.1(6) . . . . ?
C11 N2 C8 C7 65.9(7) . . . . ?
C11 N2 C8 C9 -176.9(5) . . . . ?
C11 N2 C8 C10 -58.1(7) . . . . ?
N1 C7 C8 N2 12.1(8) . . . . ?
N1 C7 C8 C9 -104.4(7) . . . . ?
N1 C7 C8 C10 136.9(6) . . . . ?
N1 C3 C5 C6 -65.6(11) . . . . ?
N1 C3 C5 C4 170.0(12) . . . . ?
N1 C3 C2 O2 -38.7(14) . . . . ?
N1 C3 C2 O1 130.1(13) . . . . ?
C16 C14 C15 N4 -1.0(7) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
N4 C17 C18 C19 -177.5(7) . . . . ?
C7 N1 C3 C5 110.7(9) . . . . ?
C7 N1 C3 C2 -125.4(7) . . . . ?
C8 N2 C11 O4 -5.1(8) . . . . ?
C8 N2 C11 C12 173.5(5) . . . . ?
C12 C13 C14 C16 -62.4(8) . . . . ?
C12 C13 C14 C15 111.6(7) . . . . ?
C12 N3 C22 O5 17.8(10) . . . . ?
C12 N3 C22 O6 -159.7(6) . . . . ?
C14 C13 C12 C11 -170.6(5) . . . . ?
C14 C13 C12 N3 -50.6(7) . . . . ?
C14 C16 C17 N4 0.4(7) . . . . ?
C14 C16 C17 C18 -177.9(7) . . . . ?
C14 C16 C21 C20 177.1(7) . . . . ?
C15 N4 C17 C16 -1.0(7) . . . . ?
C15 N4 C17 C18 177.0(8) . . . . ?
C17 C16 C14 C13 175.5(6) . . . . ?
C17 C16 C14 C15 0.4(6) . . . . ?
C17 C16 C21 C20 -2.1(9) . . . . ?
C17 N4 C15 C14 1.3(8) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C22 O6 C23 C24 -62.7(9) . . . . ?
C22 O6 C23 C26 -178.8(7) . . . . ?
C22 O6 C23 C25 63.2(9) . . . . ?
C22 N3 C12 C13 -177.8(6) . . . . ?
C22 N3 C12 C11 -59.4(7) . . . . ?
C21 C16 C14 C13 -3.8(10) . . . . ?
C21 C16 C14 C15 -178.9(6) . . . . ?
C21 C16 C17 N4 179.8(6) . . . . ?
C21 C16 C17 C18 1.5(9) . . . . ?
C21 C20 C19 C18 1.0(13) . . . . ?
C3 N1 C7 O3 7.9(10) . . . . ?
C3 N1 C7 C8 -174.6(6) . . . . ?
C19 C20 C21 C16 1.0(12) . . . . ?
C23 O6 C22 O5 6.7(10) . . . . ?
C23 O6 C22 N3 -175.8(6) . . . . ?
C5 C3 C2 O2 85.2(14) . . . . ?
C5 C3 C2 O1 -106.0(14) . . . . ?
C2 C3 C5 C6 170.9(8) . . . . ?
C2 C3 C5 C4 46.5(15) . . . . ?
C1 O2 C2 C3 -174.7(10) . . . . ?
C1 O2 C2 O1 16(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.336 0.308 0.050 62.1 1.1 ?
2 0.664 0.808 0.950 62.1 1.1 ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H014), C21(H023)
2.b Secondary CH2 refined with riding coordinates:
 C7(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H003), N4(H008), N1(H009), N2(H011), C9(H016), C14(H020), C15(H021),
 C12(H022), C13(H025)
2.d Idealised Me refined as rotating group:
 C19(H01A,H01B,H01C), C18(H02C,H02A,H02B), C22(H02D,H02E,H02F), C2(H03A,H03B,
 H03C), C1(H03D,H03E,H03F), C24(H0BA,H0BB,H0BC), C3(H03G,H03H,H03I), C26(H1A,
 H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;
####################################################################### 
# 
# 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_dh_dp_tal
_database_code_depnum_ccdc_archive 'CCDC 1427093'
_audit_update_record             
;
2015-11-10 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_audit_creation_date             2014-07-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H40 N4 O6, H2 O'
_chemical_formula_sum            'C27 H42 N4 O7'
_chemical_formula_weight         534.65
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N4O5
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.9295(2)
_cell_length_b                   15.8650(4)
_cell_length_c                   21.5604(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3054.40(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      24.9880
_cell_measurement_theta_min      2.4440
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.199
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7235
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega   54.00   80.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -99.0000 -120.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0108038000
_diffrn_orient_matrix_UB_12      -0.0160514000
_diffrn_orient_matrix_UB_13      0.0304092000
_diffrn_orient_matrix_UB_21      -0.0785174000
_diffrn_orient_matrix_UB_22      0.0050549000
_diffrn_orient_matrix_UB_23      -0.0032897000
_diffrn_orient_matrix_UB_31      -0.0053819000
_diffrn_orient_matrix_UB_32      -0.0413792000
_diffrn_orient_matrix_UB_33      -0.0121830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4490
_reflns_number_total             4805
_reflns_odcompleteness_completeness 87.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.9584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1062
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40271(17) 0.58753(9) 0.37020(7) 0.0195(3) Uani 1 1 d . . .
O2 O 0.56279(16) 0.47569(10) 0.37414(7) 0.0202(4) Uani 1 1 d . . .
O3 O 0.19404(19) 0.65111(11) 0.22480(9) 0.0318(4) Uani 1 1 d . . .
O4 O 0.38780(19) 0.85600(9) 0.24155(8) 0.0238(4) Uani 1 1 d . . .
O5 O 0.5931(2) 0.87582(13) 0.35794(10) 0.0426(5) Uani 1 1 d . . .
O6 O 0.4147(3) 0.94792(10) 0.40746(8) 0.0405(5) Uani 1 1 d . . .
O7 O 0.7875(2) 0.47680(12) 0.73673(11) 0.0424(5) Uani 1 1 d G . .
H7A H 0.8034 0.5288 0.7434 0.064 Uiso 1 1 d G . .
H7B H 0.7162 0.4715 0.7109 0.064 Uiso 1 1 d G . .
N1 N -0.0213(2) 0.29454(12) 0.31189(10) 0.0292(5) Uani 1 1 d . . .
H1 H -0.0707 0.2518 0.2983 0.035 Uiso 1 1 calc R . .
N2 N 0.40299(19) 0.48416(11) 0.29687(8) 0.0159(4) Uani 1 1 d . . .
H2 H 0.4478 0.4395 0.2840 0.019 Uiso 1 1 calc R . .
N3 N 0.4438(2) 0.63266(11) 0.23233(9) 0.0198(4) Uani 1 1 d . . .
H3 H 0.5147 0.5972 0.2394 0.024 Uiso 1 1 calc R . .
N4 N 0.3862(2) 0.75890(11) 0.31722(9) 0.0212(4) Uani 1 1 d . . .
H4 H 0.3972 0.7068 0.3274 0.025 Uiso 1 1 calc R . .
C1 C 0.0488(3) 0.29907(15) 0.36773(12) 0.0264(5) Uani 1 1 d . . .
C2 C 0.0557(3) 0.24135(17) 0.41670(14) 0.0408(7) Uani 1 1 d . . .
H2A H 0.0087 0.1892 0.4140 0.049 Uiso 1 1 calc R . .
C3 C 0.1337(4) 0.2642(2) 0.46859(15) 0.0496(8) Uani 1 1 d . . .
H3A H 0.1401 0.2266 0.5016 0.059 Uiso 1 1 calc R . .
C4 C 0.2044(4) 0.34285(19) 0.47324(14) 0.0414(7) Uani 1 1 d . . .
H4A H 0.2565 0.3565 0.5092 0.050 Uiso 1 1 calc R . .
C5 C 0.1978(3) 0.40002(16) 0.42555(12) 0.0278(6) Uani 1 1 d . . .
H5 H 0.2450 0.4521 0.4291 0.033 Uiso 1 1 calc R . .
C6 C 0.1194(2) 0.37912(14) 0.37166(11) 0.0216(5) Uani 1 1 d . . .
C7 C 0.0850(2) 0.42246(14) 0.31488(11) 0.0200(5) Uani 1 1 d . . .
C8 C -0.0008(3) 0.36862(15) 0.28085(12) 0.0262(5) Uani 1 1 d . . .
H8 H -0.0400 0.3807 0.2419 0.031 Uiso 1 1 calc R . .
C9 C 0.1277(2) 0.51087(14) 0.29759(11) 0.0206(5) Uani 1 1 d . . .
H9A H 0.1360 0.5443 0.3351 0.025 Uiso 1 1 calc R . .
H9B H 0.0485 0.5351 0.2725 0.025 Uiso 1 1 calc R . .
C10 C 0.2769(2) 0.51666(14) 0.26140(11) 0.0174(5) Uani 1 1 d . . .
H10 H 0.2665 0.4806 0.2247 0.021 Uiso 1 1 calc R . .
C11 C 0.4520(2) 0.52157(14) 0.34926(10) 0.0177(5) Uani 1 1 d . . .
C12 C 0.6552(3) 0.50855(16) 0.42517(12) 0.0259(6) Uani 1 1 d . . .
C13 C 0.5630(3) 0.50956(19) 0.48480(12) 0.0356(7) Uani 1 1 d . . .
H13A H 0.4871 0.5522 0.4819 0.053 Uiso 1 1 calc R . .
H13B H 0.6273 0.5216 0.5194 0.053 Uiso 1 1 calc R . .
H13C H 0.5167 0.4555 0.4906 0.053 Uiso 1 1 calc R . .
C14 C 0.7780(3) 0.44300(19) 0.42862(13) 0.0355(7) Uani 1 1 d . . .
H14A H 0.7351 0.3892 0.4385 0.053 Uiso 1 1 calc R . .
H14B H 0.8485 0.4586 0.4602 0.053 Uiso 1 1 calc R . .
H14C H 0.8283 0.4397 0.3893 0.053 Uiso 1 1 calc R . .
C15 C 0.7183(3) 0.59370(18) 0.40927(15) 0.0421(7) Uani 1 1 d . . .
H15A H 0.7635 0.5916 0.3689 0.063 Uiso 1 1 calc R . .
H15B H 0.7925 0.6091 0.4394 0.063 Uiso 1 1 calc R . .
H15C H 0.6393 0.6347 0.4093 0.063 Uiso 1 1 calc R . .
C16 C 0.3024(3) 0.60659(14) 0.23788(11) 0.0200(5) Uani 1 1 d . . .
C17 C 0.4839(3) 0.71947(14) 0.21465(11) 0.0224(5) Uani 1 1 d . . .
C18 C 0.4430(3) 0.73854(16) 0.14712(11) 0.0309(6) Uani 1 1 d . . .
H18A H 0.4958 0.7006 0.1202 0.046 Uiso 1 1 calc R . .
H18B H 0.4704 0.7955 0.1374 0.046 Uiso 1 1 calc R . .
H18C H 0.3371 0.7315 0.1414 0.046 Uiso 1 1 calc R . .
C19 C 0.6537(3) 0.72848(16) 0.22418(14) 0.0316(6) Uani 1 1 d . . .
H19A H 0.6785 0.7147 0.2663 0.047 Uiso 1 1 calc R . .
H19B H 0.6832 0.7855 0.2156 0.047 Uiso 1 1 calc R . .
H19C H 0.7053 0.6909 0.1966 0.047 Uiso 1 1 calc R . .
C20 C 0.4115(2) 0.78304(14) 0.25876(11) 0.0198(5) Uani 1 1 d . . .
C21 C 0.3404(3) 0.81978(14) 0.36364(11) 0.0218(5) Uani 1 1 d . . .
H21 H 0.2534 0.8506 0.3478 0.026 Uiso 1 1 calc R . .
C22 C 0.4666(3) 0.88250(16) 0.37488(12) 0.0300(6) Uani 1 1 d . . .
C23 C 0.5249(5) 1.01333(19) 0.42034(14) 0.0572(10) Uani 1 1 d . . .
H23A H 0.5683 1.0324 0.3821 0.086 Uiso 1 1 calc R . .
H23B H 0.6020 0.9909 0.4466 0.086 Uiso 1 1 calc R . .
H23C H 0.4768 1.0598 0.4408 0.086 Uiso 1 1 calc R . .
C24 C 0.2949(3) 0.77477(15) 0.42336(11) 0.0225(5) Uani 1 1 d . . .
H24A H 0.2823 0.8164 0.4559 0.027 Uiso 1 1 calc R . .
H24B H 0.3754 0.7374 0.4358 0.027 Uiso 1 1 calc R . .
C25 C 0.1503(3) 0.72342(15) 0.41790(12) 0.0236(5) Uani 1 1 d . . .
H25 H 0.1568 0.6886 0.3805 0.028 Uiso 1 1 calc R . .
C26 C 0.1378(3) 0.66528(16) 0.47352(13) 0.0331(6) Uani 1 1 d . . .
H26A H 0.2210 0.6270 0.4738 0.050 Uiso 1 1 calc R . .
H26B H 0.0460 0.6339 0.4710 0.050 Uiso 1 1 calc R . .
H26C H 0.1384 0.6981 0.5109 0.050 Uiso 1 1 calc R . .
C27 C 0.0125(3) 0.77998(17) 0.41221(14) 0.0342(6) Uani 1 1 d . . .
H27A H 0.0036 0.8142 0.4488 0.051 Uiso 1 1 calc R . .
H27B H -0.0754 0.7457 0.4078 0.051 Uiso 1 1 calc R . .
H27C H 0.0229 0.8156 0.3765 0.051 Uiso 1 1 calc 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
O1 C11 1.222(3) . ?
O2 C11 1.340(3) . ?
O2 C12 1.471(3) . ?
O3 C16 1.230(3) . ?
O4 C20 1.234(3) . ?
O5 C22 1.192(3) . ?
O6 C22 1.336(3) . ?
O6 C23 1.456(3) . ?
N1 C1 1.359(3) . ?
N1 C8 1.365(3) . ?
N2 C10 1.456(3) . ?
N2 C11 1.349(3) . ?
N3 C16 1.335(3) . ?
N3 C17 1.473(3) . ?
N4 C20 1.337(3) . ?
N4 C21 1.450(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.420(3) . ?
C2 C3 1.367(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.372(4) . ?
C5 C6 1.397(4) . ?
C6 C7 1.437(3) . ?
C7 C8 1.362(3) . ?
C7 C9 1.501(3) . ?
C9 C10 1.546(3) . ?
C10 C16 1.531(3) . ?
C12 C13 1.527(4) . ?
C12 C14 1.513(3) . ?
C12 C15 1.503(4) . ?
C17 C18 1.531(3) . ?
C17 C19 1.536(3) . ?
C17 C20 1.529(3) . ?
C21 C22 1.523(4) . ?
C21 C24 1.527(3) . ?
C24 C25 1.531(3) . ?
C25 C26 1.517(4) . ?
C25 C27 1.527(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
C11 O2 C12 121.41(17) . . ?
C22 O6 C23 114.8(2) . . ?
C1 N1 C8 109.1(2) . . ?
C11 N2 C10 122.35(18) . . ?
C16 N3 C17 122.88(19) . . ?
C20 N4 C21 120.52(18) . . ?
N1 C1 C2 130.9(2) . . ?
N1 C1 C6 107.7(2) . . ?
C2 C1 C6 121.4(3) . . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C4 121.6(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 119.2(2) . . ?
C1 C6 C7 106.4(2) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 134.6(2) . . ?
C6 C7 C9 127.2(2) . . ?
C8 C7 C6 106.2(2) . . ?
C8 C7 C9 126.5(2) . . ?
C7 C8 N1 110.6(2) . . ?
C7 C9 C10 113.57(18) . . ?
N2 C10 C9 112.34(18) . . ?
N2 C10 C16 112.90(18) . . ?
C16 C10 C9 110.51(18) . . ?
O1 C11 O2 125.7(2) . . ?
O1 C11 N2 124.7(2) . . ?
O2 C11 N2 109.61(18) . . ?
O2 C12 C13 109.31(18) . . ?
O2 C12 C14 101.53(19) . . ?
O2 C12 C15 111.0(2) . . ?
C14 C12 C13 110.9(2) . . ?
C15 C12 C13 112.6(2) . . ?
C15 C12 C14 110.9(2) . . ?
O3 C16 N3 123.1(2) . . ?
O3 C16 C10 119.6(2) . . ?
N3 C16 C10 117.3(2) . . ?
N3 C17 C18 111.9(2) . . ?
N3 C17 C19 106.98(19) . . ?
N3 C17 C20 110.66(18) . . ?
C18 C17 C19 110.1(2) . . ?
C20 C17 C18 111.11(19) . . ?
C20 C17 C19 105.8(2) . . ?
O4 C20 N4 121.6(2) . . ?
O4 C20 C17 120.3(2) . . ?
N4 C20 C17 117.96(19) . . ?
N4 C21 C22 109.7(2) . . ?
N4 C21 C24 110.22(18) . . ?
C22 C21 C24 111.6(2) . . ?
O5 C22 O6 124.0(2) . . ?
O5 C22 C21 126.5(2) . . ?
O6 C22 C21 109.6(2) . . ?
C21 C24 C25 114.1(2) . . ?
C26 C25 C24 109.0(2) . . ?
C26 C25 C27 111.2(2) . . ?
C27 C25 C24 111.88(19) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.016 0.019 0.380 53.0 6.2 ?
2 0.072 0.172 0.203 10.9 0.0 ?
3 0.016 0.519 0.120 53.0 6.2 ?
4 -0.072 0.672 0.297 10.9 0.0 ?
5 0.516 0.981 0.880 53.0 6.2 ?
6 0.484 0.481 0.620 53.0 6.2 ?
7 0.428 0.828 0.703 10.9 0.0 ?
8 0.572 0.328 0.797 10.9 0.0 ?

