# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_pblr120220
_database_code_depnum_ccdc_archive 'CCDC 1437115'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C22 H34 N2 O2), H2 O '
_chemical_formula_sum            'C66 H104 N6 O7'
_chemical_formula_weight         1093.55
_chemical_absolute_configuration unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2 '
_symmetry_space_group_name_Hall  'P 4nw 2abw '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.8773(7)
_cell_length_b                   11.8773(7)
_cell_length_c                   44.580(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6288.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69336
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4563
_reflns_number_gt                3797
_reflns_threshold_expression     I>2σ(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 > 2σ(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)+(0.0405P)²+3.3759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         4563
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8655(2) 0.7937(2) 0.84253(5) 0.0271(5) Uani 1 1 d . . .
H1 H 0.8146 0.7321 0.8419 0.033 Uiso 1 1 calc R . .
C2 C 0.9418(2) 0.8109(2) 0.81950(5) 0.0248(5) Uani 1 1 d . . .
C3 C 1.0229(2) 0.9111(2) 0.81953(5) 0.0284(5) Uani 1 1 d . . .
C4 C 1.0162(2) 0.9856(2) 0.84358(5) 0.0300(5) Uani 1 1 d . . .
H4 H 1.0657 1.0485 0.8439 0.036 Uiso 1 1 calc R . .
C5 C 0.9407(2) 0.9724(2) 0.86707(5) 0.0293(5) Uani 1 1 d . . .
C6 C 0.8646(2) 0.8682(2) 0.86658(5) 0.0274(5) Uani 1 1 d . . .
C7 C 0.8932(2) 0.6459(2) 0.78623(5) 0.0299(6) Uani 1 1 d . . .
H7 H 0.8376 0.6262 0.8023 0.036 Uiso 1 1 calc R . .
C8 C 0.9760(3) 0.5487(3) 0.78293(6) 0.0448(7) Uani 1 1 d . . .
H8A H 1.0351 0.5696 0.7686 0.067 Uiso 1 1 calc R . .
H8B H 0.9361 0.4820 0.7756 0.067 Uiso 1 1 calc R . .
H8C H 1.0101 0.5321 0.8025 0.067 Uiso 1 1 calc R . .
C9 C 0.8281(2) 0.6704(2) 0.75693(5) 0.0313(6) Uani 1 1 d . . .
H9 H 0.7926 0.5982 0.7504 0.038 Uiso 1 1 calc R . .
C10 C 0.7338(3) 0.7541(3) 0.76220(7) 0.0468(8) Uani 1 1 d . . .
H10A H 0.7658 0.8258 0.7696 0.056 Uiso 1 1 calc R . .
H10B H 0.6823 0.7244 0.7778 0.056 Uiso 1 1 calc R . .
C11 C 0.6680(3) 0.7760(3) 0.73343(9) 0.0660(11) Uani 1 1 d . . .
H11A H 0.6297 0.7058 0.7271 0.079 Uiso 1 1 calc R . .
H11B H 0.6095 0.8335 0.7373 0.079 Uiso 1 1 calc R . .
C12 C 0.7443(4) 0.8161(4) 0.70841(9) 0.0770(14) Uani 1 1 d . . .
H12A H 0.7775 0.8898 0.7139 0.092 Uiso 1 1 calc R . .
H12B H 0.6999 0.8262 0.6898 0.092 Uiso 1 1 calc R . .
C13 C 0.8376(3) 0.7312(4) 0.70296(7) 0.0649(12) Uani 1 1 d . . .
H13A H 0.8886 0.7599 0.6871 0.078 Uiso 1 1 calc R . .
H13B H 0.8045 0.6596 0.6958 0.078 Uiso 1 1 calc R . .
C14 C 0.9046(3) 0.7099(3) 0.73150(5) 0.0435(7) Uani 1 1 d . . .
H14A H 0.9434 0.7800 0.7376 0.052 Uiso 1 1 calc R . .
H14B H 0.9626 0.6519 0.7276 0.052 Uiso 1 1 calc R . .
C15 C 0.7123(3) 0.7766(3) 0.89656(7) 0.0470(8) Uani 1 1 d . . .
H15 H 0.6969 0.7428 0.8764 0.056 Uiso 1 1 calc R A 1
C16 C 0.6040(3) 0.8390(3) 0.90420(9) 0.0605(10) Uani 1 1 d . B .
H16A H 0.6155 0.8841 0.9224 0.091 Uiso 1 1 calc R . .
H16B H 0.5435 0.7845 0.9076 0.091 Uiso 1 1 calc R . .
H16C H 0.5835 0.8886 0.8875 0.091 Uiso 1 1 calc R . .
C17 C 0.7338(4) 0.6777(4) 0.91614(10) 0.0285(7) Uani 0.55 1 d P B 1
H17 H 0.6664 0.6273 0.9154 0.034 Uiso 0.55 1 calc PR B 1
C18 C 0.7519(7) 0.7155(6) 0.94867(13) 0.0599(14) Uani 0.55 1 d P B 1
H18A H 0.6827 0.7522 0.9563 0.072 Uiso 0.55 1 calc PR B 1
H18B H 0.8139 0.7711 0.9495 0.072 Uiso 0.55 1 calc PR B 1
C19 C 0.7812(11) 0.6131(9) 0.9687(3) 0.068(3) Uani 0.55 1 d P B 1
H19A H 0.7958 0.6394 0.9894 0.082 Uiso 0.55 1 calc PR B 1
H19B H 0.7160 0.5612 0.9693 0.082 Uiso 0.55 1 calc PR B 1
C20 C 0.8807(8) 0.5518(7) 0.95756(19) 0.0600(16) Uani 0.55 1 d P B 1
H20A H 0.8944 0.4852 0.9704 0.072 Uiso 0.55 1 calc PR B 1
H20B H 0.9476 0.6013 0.9588 0.072 Uiso 0.55 1 calc PR B 1
C21 C 0.8641(5) 0.5144(6) 0.92555(14) 0.0542(13) Uani 0.55 1 d P B 1
H21A H 0.8026 0.4582 0.9248 0.065 Uiso 0.55 1 calc PR B 1
H21B H 0.9338 0.4776 0.9183 0.065 Uiso 0.55 1 calc PR B 1
C22 C 0.8355(5) 0.6118(5) 0.90506(13) 0.0436(11) Uani 0.55 1 d P B 1
H22A H 0.8199 0.5826 0.8847 0.052 Uiso 0.55 1 calc PR B 1
H22B H 0.9011 0.6629 0.9037 0.052 Uiso 0.55 1 calc PR B 1
C17B C 0.7703(5) 0.7208(5) 0.92791(13) 0.0285(7) Uani 0.45 1 d P B 2
H17B H 0.7898 0.7832 0.9420 0.034 Uiso 0.45 1 calc PR B 2
C18B C 0.6871(9) 0.6452(7) 0.94265(16) 0.0599(14) Uani 0.45 1 d P B 2
H18C H 0.6597 0.5901 0.9277 0.072 Uiso 0.45 1 calc PR B 2
H18D H 0.6217 0.6909 0.9492 0.072 Uiso 0.45 1 calc PR B 2
C19B C 0.7316(15) 0.5825(13) 0.9691(4) 0.068(3) Uani 0.45 1 d P B 2
H19C H 0.6740 0.5285 0.9762 0.082 Uiso 0.45 1 calc PR B 2
H19D H 0.7469 0.6362 0.9856 0.082 Uiso 0.45 1 calc PR B 2
C20B C 0.8421(9) 0.5173(9) 0.9614(3) 0.0600(16) Uani 0.45 1 d P B 2
H20C H 0.8748 0.4856 0.9799 0.072 Uiso 0.45 1 calc PR B 2
H20D H 0.8241 0.4539 0.9477 0.072 Uiso 0.45 1 calc PR B 2
C21B C 0.9250(7) 0.5918(8) 0.94687(19) 0.0542(13) Uani 0.45 1 d P B 2
H21C H 0.9897 0.5460 0.9400 0.065 Uiso 0.45 1 calc PR B 2
H21D H 0.9533 0.6463 0.9619 0.065 Uiso 0.45 1 calc PR B 2
C22B C 0.8771(6) 0.6574(6) 0.91985(16) 0.0436(11) Uani 0.45 1 d P B 2
H22C H 0.9343 0.7115 0.9126 0.052 Uiso 0.45 1 calc PR B 2
H22D H 0.8607 0.6041 0.9033 0.052 Uiso 0.45 1 calc PR B 2
C23 C 0.0714(2) 0.0714(2) 1.0000 0.0285(8) Uani 1 2 d S . .
H23 H 0.1279 0.1279 1.0000 0.034 Uiso 1 2 calc SR . .
C24 C 0.0088(2) 0.0499(2) 0.97429(5) 0.0272(5) Uani 1 1 d . . .
C25 C -0.0908(2) -0.0306(2) 0.97495(5) 0.0310(6) Uani 1 1 d . . .
C26 C -0.1009(2) -0.1009(2) 1.0000 0.0356(9) Uani 1 2 d S . .
H26 H -0.1574 -0.1574 1.0000 0.043 Uiso 1 2 calc SR . .
C27 C 0.1154(2) 0.1782(2) 0.94084(6) 0.0334(6) Uani 1 1 d . . .
H27 H 0.1709 0.1779 0.9577 0.040 Uiso 1 1 calc R . .
C28 C 0.0625(4) 0.2945(3) 0.93946(9) 0.0655(11) Uani 1 1 d . . .
H28A H 0.0097 0.2979 0.9226 0.098 Uiso 1 1 calc R . .
H28B H 0.1216 0.3511 0.9367 0.098 Uiso 1 1 calc R . .
H28C H 0.0220 0.3095 0.9582 0.098 Uiso 1 1 calc R . .
C29 C 0.1776(2) 0.1437(2) 0.91225(5) 0.0261(5) Uani 1 1 d . . .
H29 H 0.1239 0.1471 0.8950 0.031 Uiso 1 1 calc R . .
C30 C 0.2247(2) 0.0241(2) 0.91449(6) 0.0346(6) Uani 1 1 d . . .
H30A H 0.2734 0.0186 0.9325 0.042 Uiso 1 1 calc R . .
H30B H 0.1616 -0.0295 0.9170 0.042 Uiso 1 1 calc R . .
C31 C 0.2925(3) -0.0087(2) 0.88687(7) 0.0403(7) Uani 1 1 d . . .
H31A H 0.3270 -0.0835 0.8902 0.048 Uiso 1 1 calc R . .
H31B H 0.2411 -0.0149 0.8695 0.048 Uiso 1 1 calc R . .
C32 C 0.3847(2) 0.0758(3) 0.87963(7) 0.0427(7) Uani 1 1 d . . .
H32A H 0.4436 0.0724 0.8953 0.051 Uiso 1 1 calc R . .
H32B H 0.4200 0.0558 0.8602 0.051 Uiso 1 1 calc R . .
C33 C 0.3385(3) 0.1936(3) 0.87787(6) 0.0393(7) Uani 1 1 d . . .
H33A H 0.2874 0.1995 0.8604 0.047 Uiso 1 1 calc R . .
H33B H 0.4013 0.2472 0.8748 0.047 Uiso 1 1 calc R . .
C34 C 0.2749(2) 0.2250(2) 0.90620(5) 0.0323(6) Uani 1 1 d . . .
H34A H 0.2449 0.3024 0.9042 0.039 Uiso 1 1 calc R . .
H34B H 0.3273 0.2241 0.9235 0.039 Uiso 1 1 calc R . .
N1 N 0.95526(19) 0.74699(19) 0.79563(5) 0.0293(5) Uani 1 1 d . . .
N2 N 0.8000(2) 0.8604(2) 0.89063(5) 0.0336(5) Uani 1 1 d . B .
N3 N 0.0271(2) 0.0959(2) 0.94790(5) 0.0298(5) Uani 1 1 d . . .
O1 O 1.08870(17) 0.91882(17) 0.79774(4) 0.0379(5) Uani 1 1 d . . .
O2 O 0.92642(18) 1.03926(17) 0.88849(4) 0.0405(5) Uani 1 1 d . . .
O3 O -0.15522(17) -0.02837(19) 0.95256(4) 0.0410(5) Uani 1 1 d . . .
O4 O 0.2010(2) 0.7990(2) 0.7500 0.0570(10) Uani 1 2 d S . .
H1N H 1.016(3) 0.770(3) 0.7837(6) 0.041(8) Uiso 1 1 d . . .
H3N H -0.018(3) 0.076(3) 0.9343(7) 0.041(9) Uiso 1 1 d . . .
H2N H 0.812(3) 0.911(3) 0.9045(7) 0.058(11) Uiso 1 1 d . . .
H1W H 0.178(3) 0.837(3) 0.7638(7) 0.050(10) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
C2 N1 1.317(3) . ?
C2 C3 1.530(4) . ?
C3 O1 1.251(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 O2 1.254(3) . ?
C5 C6 1.533(4) . ?
C6 N2 1.322(3) . ?
C7 N1 1.470(3) . ?
C7 C8 1.523(4) . ?
C7 C9 1.545(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(4) . ?
C9 C14 1.526(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.465(4) . ?
C15 C17 1.486(5) . ?
C15 C16 1.523(4) . ?
C15 C17B 1.693(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.521(7) . ?
C17 C18 1.534(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.549(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.474(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.508(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17B C18B 1.488(10) . ?
C17B C22B 1.518(9) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.493(18) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.56(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.473(11) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.544(10) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23 C24 1.389(3) . ?
C23 C24 1.389(3) 7_557 ?
C23 H23 0.9500 . ?
C24 N3 1.315(3) . ?
C24 C25 1.521(3) . ?
C25 O3 1.258(3) . ?
C25 C26 1.399(3) . ?
C26 C25 1.399(3) 7_557 ?
C26 H26 0.9500 . ?
C27 N3 1.468(3) . ?
C27 C28 1.518(4) . ?
C27 C29 1.529(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.530(3) . ?
C29 C30 1.530(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.504(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N1 H1N 0.94(3) . ?
N2 H2N 0.87(4) . ?
N3 H3N 0.84(3) . ?
O4 H1W 0.81(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
C2 C1 C6 118.9(2) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
N1 C2 C1 126.4(2) . . ?
N1 C2 C3 111.9(2) . . ?
C1 C2 C3 121.7(2) . . ?
O1 C3 C4 125.9(3) . . ?
O1 C3 C2 116.8(2) . . ?
C4 C3 C2 117.3(2) . . ?
C5 C4 C3 123.0(2) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
O2 C5 C4 126.2(3) . . ?
O2 C5 C6 116.3(2) . . ?
C4 C5 C6 117.5(2) . . ?
N2 C6 C1 125.9(3) . . ?
N2 C6 C5 112.8(2) . . ?
C1 C6 C5 121.4(2) . . ?
N1 C7 C8 108.8(2) . . ?
N1 C7 C9 109.7(2) . . ?
C8 C7 C9 112.6(2) . . ?
N1 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C9 C7 H7 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 110.7(2) . . ?
C10 C9 C7 111.2(2) . . ?
C14 C9 C7 112.9(2) . . ?
C10 C9 H9 107.3 . . ?
C14 C9 H9 107.3 . . ?
C7 C9 H9 107.3 . . ?
C9 C10 C11 111.1(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.5(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.2(3) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.0(3) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 111.2(3) . . ?
C13 C14 H14A 109.4 . . ?
C9 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C9 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C17 121.4(3) . . ?
N2 C15 C16 108.1(3) . . ?
C17 C15 C16 113.5(3) . . ?
N2 C15 C17B 97.2(3) . . ?
C16 C15 C17B 110.5(3) . . ?
N2 C15 H15 103.9 . . ?
C17 C15 H15 103.9 . . ?
C16 C15 H15 103.9 . . ?
C17B C15 H15 131.1 . . ?
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 . . ?
C15 C17 C22 110.7(4) . . ?
C15 C17 C18 110.4(4) . . ?
C22 C17 C18 110.3(5) . . ?
C15 C17 H17 108.5 . . ?
C22 C17 H17 108.5 . . ?
C18 C17 H17 108.5 . . ?
C17 C18 C19 110.3(6) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.9(8) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 111.1(8) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 112.0(6) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C17 112.1(4) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C18B C17B C22B 111.1(6) . . ?
C18B C17B C15 109.3(5) . . ?
C22B C17B C15 109.8(4) . . ?
C18B C17B H17B 108.9 . . ?
C22B C17B H17B 108.9 . . ?
C15 C17B H17B 108.9 . . ?
C17B C18B C19B 114.5(9) . . ?
C17B C18B H18C 108.6 . . ?
C19B C18B H18C 108.6 . . ?
C17B C18B H18D 108.6 . . ?
C19B C18B H18D 108.6 . . ?
H18C C18B H18D 107.6 . . ?
C18B C19B C20B 111.7(11) . . ?
C18B C19B H19C 109.3 . . ?
C20B C19B H19C 109.3 . . ?
C18B C19B H19D 109.3 . . ?
C20B C19B H19D 109.3 . . ?
H19C C19B H19D 107.9 . . ?
C21B C20B C19B 111.2(9) . . ?
C21B C20B H20C 109.4 . . ?
C19B C20B H20C 109.4 . . ?
C21B C20B H20D 109.4 . . ?
C19B C20B H20D 109.4 . . ?
H20C C20B H20D 108.0 . . ?
C20B C21B C22B 113.5(8) . . ?
C20B C21B H21C 108.9 . . ?
C22B C21B H21C 108.9 . . ?
C20B C21B H21D 108.9 . . ?
C22B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C17B C22B C21B 111.9(6) . . ?
C17B C22B H22C 109.2 . . ?
C21B C22B H22C 109.2 . . ?
C17B C22B H22D 109.2 . . ?
C21B C22B H22D 109.2 . . ?
H22C C22B H22D 107.9 . . ?
C24 C23 C24 119.0(3) . 7_557 ?
C24 C23 H23 120.5 . . ?
C24 C23 H23 120.5 7_557 . ?
N3 C24 C23 125.0(2) . . ?
N3 C24 C25 114.0(2) . . ?
C23 C24 C25 121.0(2) . . ?
O3 C25 C26 126.4(3) . . ?
O3 C25 C24 116.4(2) . . ?
C26 C25 C24 117.2(2) . . ?
C25 C26 C25 122.3(3) 7_557 . ?
C25 C26 H26 118.8 7_557 . ?
C25 C26 H26 118.8 . . ?
N3 C27 C28 108.6(3) . . ?
N3 C27 C29 110.2(2) . . ?
C28 C27 C29 114.2(2) . . ?
N3 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C34 110.1(2) . . ?
C27 C29 C30 111.8(2) . . ?
C34 C29 C30 108.7(2) . . ?
C27 C29 H29 108.7 . . ?
C34 C29 H29 108.7 . . ?
C30 C29 H29 108.7 . . ?
C31 C30 C29 112.2(2) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 112.6(2) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.3(2) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.5(2) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 111.5(2) . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C2 N1 C7 129.8(2) . . ?
C2 N1 H1N 112.4(19) . . ?
C7 N1 H1N 117.7(18) . . ?
C6 N2 C15 127.3(3) . . ?
C6 N2 H2N 115(2) . . ?
C15 N2 H2N 117(2) . . ?
C24 N3 C27 125.9(2) . . ?
C24 N3 H3N 115(2) . . ?
C27 N3 H3N 119(2) . . ?

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
C6 C1 C2 N1 178.2(2) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
N1 C2 C3 O1 0.0(3) . . . . ?
C1 C2 C3 O1 179.8(2) . . . . ?
N1 C2 C3 C4 179.5(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
O1 C3 C4 C5 179.7(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 O2 -176.0(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C2 C1 C6 N2 -177.3(2) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
O2 C5 C6 N2 -5.0(3) . . . . ?
C4 C5 C6 N2 176.8(2) . . . . ?
O2 C5 C6 C1 173.9(2) . . . . ?
C4 C5 C6 C1 -4.4(4) . . . . ?
N1 C7 C9 C10 -67.8(3) . . . . ?
C8 C7 C9 C10 170.9(2) . . . . ?
N1 C7 C9 C14 57.3(3) . . . . ?
C8 C7 C9 C14 -64.0(3) . . . . ?
C14 C9 C10 C11 55.1(3) . . . . ?
C7 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 C12 -56.3(4) . . . . ?
C10 C11 C12 C13 56.7(4) . . . . ?
C11 C12 C13 C14 -56.8(4) . . . . ?
C12 C13 C14 C9 56.6(4) . . . . ?
C10 C9 C14 C13 -55.5(4) . . . . ?
C7 C9 C14 C13 179.1(3) . . . . ?
N2 C15 C17 C22 -55.1(5) . . . . ?
C16 C15 C17 C22 173.5(4) . . . . ?
C17B C15 C17 C22 -95.9(7) . . . . ?
N2 C15 C17 C18 67.3(5) . . . . ?
C16 C15 C17 C18 -64.2(6) . . . . ?
C17B C15 C17 C18 26.4(5) . . . . ?
C15 C17 C18 C19 -176.7(6) . . . . ?
C22 C17 C18 C19 -54.1(8) . . . . ?
C17 C18 C19 C20 56.5(10) . . . . ?
C18 C19 C20 C21 -56.5(9) . . . . ?
C19 C20 C21 C22 55.6(8) . . . . ?
C20 C21 C22 C17 -54.7(8) . . . . ?
C15 C17 C22 C21 176.6(5) . . . . ?
C18 C17 C22 C21 54.2(7) . . . . ?
N2 C15 C17B C18B 169.4(5) . . . . ?
C17 C15 C17B C18B -44.9(6) . . . . ?
C16 C15 C17B C18B 57.0(6) . . . . ?
N2 C15 C17B C22B -68.5(5) . . . . ?
C17 C15 C17B C22B 77.3(6) . . . . ?
C16 C15 C17B C22B 179.1(5) . . . . ?
C22B C17B C18B C19B 53.4(11) . . . . ?
C15 C17B C18B C19B 174.8(9) . . . . ?
C17B C18B C19B C20B -52.9(11) . . . . ?
C18B C19B C20B C21B 51.2(13) . . . . ?
C19B C20B C21B C22B -51.7(13) . . . . ?
C18B C17B C22B C21B -51.5(9) . . . . ?
C15 C17B C22B C21B -172.5(6) . . . . ?
C20B C21B C22B C17B 52.9(11) . . . . ?
C24 C23 C24 N3 -173.9(3) 7_557 . . . ?
C24 C23 C24 C25 7.16(17) 7_557 . . . ?
N3 C24 C25 O3 -12.5(4) . . . . ?
C23 C24 C25 O3 166.6(2) . . . . ?
N3 C24 C25 C26 166.5(2) . . . . ?
C23 C24 C25 C26 -14.5(3) . . . . ?
O3 C25 C26 C25 -174.4(3) . . . 7_557 ?
C24 C25 C26 C25 6.74(15) . . . 7_557 ?
N3 C27 C29 C34 -176.0(2) . . . . ?
C28 C27 C29 C34 61.4(3) . . . . ?
N3 C27 C29 C30 -55.0(3) . . . . ?
C28 C27 C29 C30 -177.6(3) . . . . ?
C27 C29 C30 C31 -176.8(2) . . . . ?
C34 C29 C30 C31 -55.1(3) . . . . ?
C29 C30 C31 C32 53.5(3) . . . . ?
C30 C31 C32 C33 -52.2(3) . . . . ?
C31 C32 C33 C34 54.3(3) . . . . ?
C32 C33 C34 C29 -58.2(3) . . . . ?
C27 C29 C34 C33 -179.8(2) . . . . ?
C30 C29 C34 C33 57.4(3) . . . . ?
C1 C2 N1 C7 2.6(4) . . . . ?
C3 C2 N1 C7 -177.6(2) . . . . ?
C8 C7 N1 C2 -122.1(3) . . . . ?
C9 C7 N1 C2 114.3(3) . . . . ?
C1 C6 N2 C15 -3.4(4) . . . . ?
C5 C6 N2 C15 175.4(3) . . . . ?
C17 C15 N2 C6 99.8(4) . . . . ?
C16 C15 N2 C6 -126.5(3) . . . . ?
C17B C15 N2 C6 119.2(3) . . . . ?
C23 C24 N3 C27 -0.4(4) . . . . ?
C25 C24 N3 C27 178.6(2) . . . . ?
C28 C27 N3 C24 -102.0(3) . . . . ?
C29 C27 N3 C24 132.2(3) . . . . ?

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
N1 H1N O1 0.94(3) 2.06(3) 2.586(3) 114(2) .
N2 H2N O2 0.87(4) 2.16(4) 2.603(3) 111(3) .
N2 H2N O3 0.87(4) 2.29(3) 3.106(3) 155(3) 1_665
N3 H3N O2 0.84(3) 2.19(3) 2.983(3) 157(3) 1_445
N3 H3N O3 0.84(3) 2.20(3) 2.629(3) 111(2) .
O4 H1W O1 0.81(3) 2.09(3) 2.887(3) 168(4) 1_455

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.318
####################################################################### 
# 
# 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_pblr120511
_database_code_depnum_ccdc_archive 'CCDC 1437116'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 N2 O2'
_chemical_formula_sum            'C18 H26 N2 O2'
_chemical_formula_weight         302.41

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   11.7927(2)
_cell_length_b                   11.7927(2)
_cell_length_c                   25.0037(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3477.21(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    22783
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      32.032

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27890
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         32.03
_reflns_number_total             3515
_reflns_number_gt                2733
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 > 2σ(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)+(0.0933P)²+0.0345P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         3515
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.51712(17) 0.05167(17) 0.20019(7) 0.0256(4) Uani 1 1 d . . .
H1 H 0.4938 0.0685 0.1647 0.031 Uiso 1 1 calc R . .
C2 C 0.62628(17) 0.07817(16) 0.21754(7) 0.0243(4) Uani 1 1 d . . .
C3 C 0.66468(18) 0.05379(17) 0.27481(7) 0.0270(4) Uani 1 1 d . . .
C4 C 0.58543(19) 0.00726(18) 0.31006(8) 0.0296(4) Uani 1 1 d . . .
H4 H 0.6068 -0.0044 0.3463 0.035 Uiso 1 1 calc R . .
C5 C 0.47654(18) -0.02266(17) 0.29420(7) 0.0275(4) Uani 1 1 d . . .
C6 C 0.44331(17) 0.00010(17) 0.23593(7) 0.0261(4) Uani 1 1 d . . .
C7 C 0.69773(18) 0.15774(18) 0.13150(7) 0.0271(4) Uani 1 1 d . . .
H7 H 0.6281 0.1228 0.1157 0.033 Uiso 1 1 calc R . .
C8 C 0.6887(2) 0.28624(19) 0.12716(8) 0.0348(5) Uani 1 1 d . . .
H8A H 0.7551 0.3218 0.1447 0.042 Uiso 1 1 calc R . .
H8B H 0.6195 0.3125 0.1458 0.042 Uiso 1 1 calc R . .
C9 C 0.6841(2) 0.3222(2) 0.06851(8) 0.0399(5) Uani 1 1 d . . .
H9A H 0.6802 0.4059 0.0662 0.048 Uiso 1 1 calc R . .
H9B H 0.6150 0.2907 0.0516 0.048 Uiso 1 1 calc R . .
C10 C 0.7890(2) 0.2798(2) 0.03870(9) 0.0412(6) Uani 1 1 d . . .
H10A H 0.7839 0.3019 0.0006 0.049 Uiso 1 1 calc R . .
H10B H 0.8577 0.3156 0.0540 0.049 Uiso 1 1 calc R . .
C11 C 0.7989(2) 0.1516(2) 0.04299(9) 0.0403(5) Uani 1 1 d . . .
H11A H 0.8691 0.1262 0.0249 0.048 Uiso 1 1 calc R . .
H11B H 0.7336 0.1158 0.0247 0.048 Uiso 1 1 calc R . .
C12 C 0.8014(2) 0.1142(2) 0.10137(8) 0.0332(5) Uani 1 1 d . . .
H12A H 0.8033 0.0304 0.1031 0.040 Uiso 1 1 calc R . .
H12B H 0.8710 0.1435 0.1186 0.040 Uiso 1 1 calc R . .
C13 C 0.27981(18) -0.02906(19) 0.17376(8) 0.0305(4) Uani 1 1 d . . .
H13 H 0.3372 -0.0285 0.1443 0.037 Uiso 1 1 calc R . .
C14 C 0.2085(2) 0.07820(19) 0.16942(10) 0.0405(5) Uani 1 1 d . . .
H14A H 0.2582 0.1456 0.1725 0.049 Uiso 1 1 calc R . .
H14B H 0.1531 0.0806 0.1991 0.049 Uiso 1 1 calc R . .
C15 C 0.1458(2) 0.0814(2) 0.11609(11) 0.0469(6) Uani 1 1 d . . .
H15A H 0.0962 0.1491 0.1149 0.056 Uiso 1 1 calc R . .
H15B H 0.2014 0.0877 0.0866 0.056 Uiso 1 1 calc R . .
C16 C 0.0742(2) -0.0248(2) 0.10816(11) 0.0436(6) Uani 1 1 d . . .
H16A H 0.0127 -0.0261 0.1351 0.052 Uiso 1 1 calc R . .
H16B H 0.0389 -0.0227 0.0722 0.052 Uiso 1 1 calc R . .
C17 C 0.1450(2) -0.1316(2) 0.11344(11) 0.0469(6) Uani 1 1 d . . .
H17A H 0.2016 -0.1344 0.0842 0.056 Uiso 1 1 calc R . .
H17B H 0.0953 -0.1990 0.1101 0.056 Uiso 1 1 calc R . .
C18 C 0.2058(2) -0.1346(2) 0.16745(10) 0.0402(5) Uani 1 1 d . . .
H18A H 0.1493 -0.1376 0.1967 0.048 Uiso 1 1 calc R . .
H18B H 0.2537 -0.2035 0.1697 0.048 Uiso 1 1 calc R . .
N1 N 0.70631(15) 0.12447(15) 0.18803(6) 0.0277(4) Uani 1 1 d . . .
H1A H 0.7719 0.1368 0.2038 0.033 Uiso 1 1 calc R . .
N2 N 0.33988(15) -0.03444(17) 0.22500(7) 0.0322(4) Uani 1 1 d . . .
H2 H 0.3020 -0.0645 0.2518 0.039 Uiso 1 1 calc R . .
O1 O 0.76555(13) 0.07749(14) 0.28612(6) 0.0356(4) Uani 1 1 d . . .
O2 O 0.40120(14) -0.06638(15) 0.32277(6) 0.0359(4) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.388(3) . ?
C1 C2 1.394(3) . ?
C1 H1 0.9500 . ?
C2 N1 1.316(3) . ?
C2 C3 1.529(3) . ?
C3 O1 1.254(2) . ?
C3 C4 1.397(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 O2 1.251(2) . ?
C5 C6 1.532(3) . ?
C6 N2 1.315(3) . ?
C7 N1 1.471(2) . ?
C7 C8 1.523(3) . ?
C7 C12 1.525(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N2 1.465(3) . ?
C13 C14 1.523(3) . ?
C13 C18 1.528(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N1 H1A 0.8800 . ?
N2 H2 0.8800 . ?

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
C6 C1 C2 118.50(17) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
N1 C2 C1 125.50(17) . . ?
N1 C2 C3 112.98(17) . . ?
C1 C2 C3 121.51(17) . . ?
O1 C3 C4 125.44(19) . . ?
O1 C3 C2 116.75(18) . . ?
C4 C3 C2 117.81(19) . . ?
C5 C4 C3 122.55(18) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
O2 C5 C4 126.72(18) . . ?
O2 C5 C6 115.69(18) . . ?
C4 C5 C6 117.59(17) . . ?
N2 C6 C1 125.71(18) . . ?
N2 C6 C5 112.38(17) . . ?
C1 C6 C5 121.91(18) . . ?
N1 C7 C8 109.80(16) . . ?
N1 C7 C12 109.27(17) . . ?
C8 C7 C12 110.84(18) . . ?
N1 C7 H7 109.0 . . ?
C8 C7 H7 109.0 . . ?
C12 C7 H7 109.0 . . ?
C7 C8 C9 110.32(18) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 110.39(19) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.91(19) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 111.09(19) . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 111.42(18) . . ?
N2 C13 C18 109.33(18) . . ?
C14 C13 C18 110.76(18) . . ?
N2 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C18 C13 H13 108.4 . . ?
C13 C14 C15 110.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.2(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.5(2) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 109.9(2) . . ?
C13 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C2 N1 C7 126.87(17) . . ?
C2 N1 H1A 116.6 . . ?
C7 N1 H1A 116.6 . . ?
C6 N2 C13 128.09(17) . . ?
C6 N2 H2 116.0 . . ?
C13 N2 H2 116.0 . . ?

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
C6 C1 C2 N1 178.27(19) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N1 C2 C3 O1 -1.7(3) . . . . ?
C1 C2 C3 O1 177.9(2) . . . . ?
N1 C2 C3 C4 178.38(18) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
O1 C3 C4 C5 -176.5(2) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C3 C4 C5 O2 178.7(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C2 C1 C6 N2 -176.86(19) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
O2 C5 C6 N2 -2.2(3) . . . . ?
C4 C5 C6 N2 178.15(19) . . . . ?
O2 C5 C6 C1 177.84(19) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
N1 C7 C8 C9 177.95(18) . . . . ?
C12 C7 C8 C9 57.1(2) . . . . ?
C7 C8 C9 C10 -57.8(3) . . . . ?
C8 C9 C10 C11 57.6(3) . . . . ?
C9 C10 C11 C12 -56.5(3) . . . . ?
N1 C7 C12 C11 -177.30(18) . . . . ?
C8 C7 C12 C11 -56.2(2) . . . . ?
C10 C11 C12 C7 55.8(3) . . . . ?
N2 C13 C14 C15 -179.37(19) . . . . ?
C18 C13 C14 C15 -57.4(3) . . . . ?
C13 C14 C15 C16 55.5(3) . . . . ?
C14 C15 C16 C17 -55.1(3) . . . . ?
C15 C16 C17 C18 56.0(3) . . . . ?
N2 C13 C18 C17 -178.53(19) . . . . ?
C14 C13 C18 C17 58.3(3) . . . . ?
C16 C17 C18 C13 -57.3(3) . . . . ?
C1 C2 N1 C7 0.1(3) . . . . ?
C3 C2 N1 C7 179.63(18) . . . . ?
C8 C7 N1 C2 105.4(2) . . . . ?
C12 C7 N1 C2 -132.9(2) . . . . ?
C1 C6 N2 C13 1.2(4) . . . . ?
C5 C6 N2 C13 -178.8(2) . . . . ?
C14 C13 N2 C6 -93.5(3) . . . . ?
C18 C13 N2 C6 143.8(2) . . . . ?

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
N1 H1A O1 0.88 2.13 2.933(2) 151.0 5_665
N2 H2 O2 0.88 2.13 2.577(2) 111.1 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.103

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
1 -0.004 0.004 0.250 11.7 1.8
2 0.004 0.996 0.750 11.7 1.8
3 0.147 0.148 0.000 36.5 6.5
4 0.131 0.131 0.500 26.9 4.8
5 0.352 0.647 0.250 36.5 4.6
6 0.368 0.631 0.750 26.9 6.6
7 0.496 0.496 0.500 11.7 1.9
8 0.504 0.504 1.000 11.7 1.9
9 0.647 0.352 0.750 36.5 4.6
10 0.631 0.369 0.250 26.9 6.6
11 0.852 0.853 0.500 36.5 6.5
12 0.868 0.869 0.000 26.9 4.8
_platon_squeeze_details          
;
;

_ms                              0.038
####################################################################### 
# 
# 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_pbmy140925
_database_code_depnum_ccdc_archive 'CCDC 1437117'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N2 O2'
_chemical_formula_sum            'C26 H26 N2 O2'
_chemical_formula_weight         398.49

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'

_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'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.3180(3)
_cell_length_b                   14.3938(5)
_cell_length_c                   18.1616(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2174.45(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8559
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      66.32

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11458
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.919
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             3631
_reflns_number_gt                3483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    0.886

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1564P)²+2.8616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1408 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3631
_refine_ls_number_parameters     241
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2608
_refine_ls_wR_factor_gt          0.2579
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.109
_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
C1 C 0.0960(7) 0.5113(4) 0.1473(3) 0.0345(12) Uani 1 1 d . . . . .
H1 H 0.1498 0.5121 0.1012 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0267(6) 0.4301(4) 0.1736(3) 0.0320(11) Uani 1 1 d . . . . .
C3 C -0.0706(6) 0.4285(3) 0.2449(3) 0.0317(11) Uani 1 1 d . . . . .
C4 C -0.0806(7) 0.5107(4) 0.2846(3) 0.0375(12) Uani 1 1 d . . . . .
H4 H -0.1408 0.5107 0.3290 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0073(8) 0.5928(4) 0.2628(3) 0.0407(13) Uani 1 1 d . . . . .
C6 C 0.0852(8) 0.5922(4) 0.1902(3) 0.0399(13) Uani 1 1 d . . . . .
C7 C 0.1256(7) 0.3236(3) 0.0742(3) 0.0362(12) Uani 1 1 d . . . . .
H7 H 0.1283 0.2542 0.0715 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2985(7) 0.3565(4) 0.0775(3) 0.0397(13) Uani 1 1 d . . . . .
C9 C 0.3863(8) 0.3483(5) 0.1416(4) 0.0563(17) Uani 1 1 d . . . . .
H9 H 0.3381 0.3188 0.1829 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5415(10) 0.3814(7) 0.1482(6) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.5978 0.3751 0.1935 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6124(10) 0.4224(7) 0.0904(7) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.7180 0.4469 0.0950 0.102 Uiso 1 1 calc R U . . .
C12 C 0.5320(10) 0.4289(5) 0.0242(6) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.5851 0.4557 -0.0170 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3731(8) 0.3969(4) 0.0163(4) 0.0487(15) Uani 1 1 d . . . . .
C14 C 0.2867(12) 0.4069(6) -0.0556(4) 0.071(2) Uani 1 1 d . . . . .
H14A H 0.3615 0.3908 -0.0960 0.085 Uiso 1 1 calc R U . . .
H14B H 0.2550 0.4727 -0.0620 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1376(11) 0.3463(6) -0.0618(4) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.0754 0.3642 -0.1060 0.079 Uiso 1 1 calc R U . . .
H15B H 0.1698 0.2804 -0.0670 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0345(8) 0.3578(4) 0.0061(3) 0.0470(15) Uani 1 1 d . . . . .
H16A H -0.0662 0.3218 0.0002 0.056 Uiso 1 1 calc R U . . .
H16B H 0.0058 0.4240 0.0123 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2204(16) 0.7048(10) 0.1046(8) 0.0457(11) Uani 0.5 1 d . . P A 1
H17 H 0.2208 0.6518 0.0690 0.055 Uiso 0.5 1 calc R U P A 1
C17B C 0.2828(16) 0.6770(10) 0.1119(7) 0.0457(11) Uani 0.5 1 d D . P A 2
H17B H 0.3258 0.6134 0.1017 0.055 Uiso 0.5 1 calc R U P A 2
C18 C 0.3973(8) 0.7234(6) 0.1289(6) 0.0462(9) Uani 0.5 1 d G . P A 1
C19 C 0.4739(9) 0.6536(5) 0.1685(5) 0.0462(9) Uani 0.5 1 d G . P A 1
H19 H 0.4177 0.5983 0.1806 0.055 Uiso 0.5 1 calc R U P A 1
C20 C 0.6329(9) 0.6649(5) 0.1903(5) 0.0462(9) Uani 0.5 1 d G . P A 1
H20 H 0.6853 0.6172 0.2174 0.055 Uiso 0.5 1 calc R U P A 1
C21 C 0.7152(7) 0.7459(6) 0.1726(5) 0.0462(9) Uani 0.5 1 d G . P A 1
H21 H 0.8238 0.7536 0.1876 0.055 Uiso 0.5 1 calc R U P A 1
C22 C 0.6385(9) 0.8157(5) 0.1330(5) 0.0462(9) Uani 0.5 1 d G . P A 1
H22 H 0.6948 0.8710 0.1209 0.055 Uiso 0.5 1 calc R U P A 1
C23 C 0.4796(9) 0.8044(5) 0.1112(5) 0.0462(9) Uani 0.5 1 d G . P A 1
C18B C 0.4174(15) 0.7412(10) 0.1272(8) 0.0462(9) Uani 0.5 1 d D . P A 2
C19B C 0.5545(15) 0.7118(10) 0.1682(7) 0.0462(9) Uani 0.5 1 d . . P A 2
H19B H 0.5601 0.6503 0.1871 0.055 Uiso 0.5 1 calc R U P A 2
C20B C 0.6828(16) 0.7750(10) 0.1807(7) 0.0462(9) Uani 0.5 1 d . . P A 2
H20B H 0.7744 0.7540 0.2071 0.055 Uiso 0.5 1 calc R U P A 2
C21B C 0.6802(15) 0.8631(10) 0.1567(7) 0.0462(9) Uani 0.5 1 d . . P A 2
H21B H 0.7676 0.9041 0.1656 0.055 Uiso 0.5 1 calc R U P A 2
C22B C 0.5440(15) 0.8923(10) 0.1183(7) 0.0462(9) Uani 0.5 1 d . . P A 2
H22B H 0.5345 0.9556 0.1042 0.055 Uiso 0.5 1 calc R U P A 2
C23B C 0.4230(15) 0.8308(10) 0.1004(7) 0.0462(9) Uani 0.5 1 d D . P A 2
C24 C 0.3991(16) 0.8764(9) 0.0648(8) 0.0457(11) Uani 0.5 1 d . . P A 1
H24A H 0.3706 0.9296 0.0968 0.055 Uiso 0.5 1 calc R U P A 1
H24B H 0.4777 0.8991 0.0281 0.055 Uiso 0.5 1 calc R U P A 1
C25 C 0.2749(17) 0.8510(11) 0.0314(9) 0.0457(11) Uani 0.5 1 d . . P A 1
H25A H 0.3131 0.8153 -0.0119 0.055 Uiso 0.5 1 calc R U P A 1
H25B H 0.2257 0.9084 0.0117 0.055 Uiso 0.5 1 calc R U P A 1
C26 C 0.1399(15) 0.7959(9) 0.0630(7) 0.0457(11) Uani 0.5 1 d . . P A 1
H26A H 0.0658 0.7755 0.0236 0.055 Uiso 0.5 1 calc R U P A 1
H26B H 0.0786 0.8339 0.0988 0.055 Uiso 0.5 1 calc R U P A 1
C24B C 0.2971(17) 0.8777(10) 0.0564(8) 0.0457(11) Uani 0.5 1 d D . P A 2
H24C H 0.2127 0.9025 0.0894 0.055 Uiso 0.5 1 calc R U P A 2
H24D H 0.3446 0.9303 0.0288 0.055 Uiso 0.5 1 calc R U P A 2
C25B C 0.2347(16) 0.8188(9) 0.0109(8) 0.0457(11) Uani 0.5 1 d D . P A 2
H25C H 0.3121 0.8090 -0.0297 0.055 Uiso 0.5 1 calc R U P A 2
H25D H 0.1372 0.8474 -0.0106 0.055 Uiso 0.5 1 calc R U P A 2
C26B C 0.1817(15) 0.7103(8) 0.0460(7) 0.0457(11) Uani 0.5 1 d D . P A 2
H26C H 0.0675 0.7125 0.0613 0.055 Uiso 0.5 1 calc R U P A 2
H26D H 0.1909 0.6639 0.0060 0.055 Uiso 0.5 1 calc R U P A 2
N1 N 0.0391(5) 0.3482(3) 0.1421(2) 0.0329(10) Uani 1 1 d . . . . .
N2 N 0.1532(10) 0.6718(4) 0.1740(3) 0.068(2) Uani 1 1 d . . . . .
O1 O -0.1346(5) 0.3533(2) 0.2613(2) 0.0388(9) Uani 1 1 d . . . . .
O2 O -0.0111(7) 0.6679(3) 0.2973(2) 0.0549(13) Uani 1 1 d . . . . .
H1N H -0.0092 0.3046 0.1667 0.050 Uiso 1 1 d . . . . .
H2N H 0.1427 0.7179 0.2122 0.050 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
C1 C2 1.387(7) . ?
C1 C6 1.403(7) . ?
C1 H1 0.9500 . ?
C2 N1 1.316(7) . ?
C2 C3 1.527(7) . ?
C3 O1 1.243(6) . ?
C3 C4 1.388(7) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 O2 1.249(7) . ?
C5 C6 1.526(8) . ?
C6 N2 1.312(8) . ?
C7 N1 1.470(7) . ?
C7 C8 1.516(8) . ?
C7 C16 1.532(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.379(10) . ?
C8 C13 1.400(9) . ?
C9 C10 1.381(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.342(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.497(12) . ?
C14 C15 1.521(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.458(15) . ?
C17 C18 1.559(14) . ?
C17 C26 1.655(19) . ?
C17 H17 1.0000 . ?
C17B C18B 1.478(15) . ?
C17B C26B 1.540(15) . ?
C17B N2 1.561(15) . ?
C17B H17B 1.0000 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.493(15) . ?
C18B C23B 1.379(19) . ?
C18B C19B 1.427(19) . ?
C19B C20B 1.420(19) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.34(2) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.395(18) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.380(18) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.480(16) . ?
C24 C25 1.25(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.490(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24B C25B 1.291(15) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.743(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N1 H1N 0.8689 . ?
N2 H2N 0.9645 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.8(5) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
N1 C2 C1 125.0(5) . . ?
N1 C2 C3 113.3(4) . . ?
C1 C2 C3 121.7(4) . . ?
O1 C3 C4 126.3(5) . . ?
O1 C3 C2 116.4(4) . . ?
C4 C3 C2 117.3(4) . . ?
C5 C4 C3 123.5(5) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
O2 C5 C4 125.6(5) . . ?
O2 C5 C6 116.8(5) . . ?
C4 C5 C6 117.5(5) . . ?
N2 C6 C1 124.9(5) . . ?
N2 C6 C5 114.0(5) . . ?
C1 C6 C5 121.1(5) . . ?
N1 C7 C8 110.8(4) . . ?
N1 C7 C16 110.9(5) . . ?
C8 C7 C16 113.6(5) . . ?
N1 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C16 C7 H7 107.0 . . ?
C9 C8 C13 118.1(6) . . ?
C9 C8 C7 120.6(5) . . ?
C13 C8 C7 121.2(6) . . ?
C8 C9 C10 122.6(8) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 119.6(9) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.0(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 118.1(7) . . ?
C8 C13 C14 121.3(6) . . ?
C12 C13 C14 120.5(7) . . ?
C13 C14 C15 113.6(6) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 109.9(6) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C7 110.0(6) . . ?
C15 C16 H16A 109.7 . . ?
C7 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C7 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C18 100.0(10) . . ?
N2 C17 C26 119.8(11) . . ?
C18 C17 C26 112.0(9) . . ?
N2 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C26 C17 H17 108.1 . . ?
C18B C17B C26B 111.4(11) . . ?
C18B C17B N2 114.7(10) . . ?
C26B C17B N2 101.4(10) . . ?
C18B C17B H17B 109.7 . . ?
C26B C17B H17B 109.7 . . ?
N2 C17B H17B 109.7 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 117.1(7) . . ?
C23 C18 C17 122.9(7) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C24 120.4(7) . . ?
C18 C23 C24 119.5(7) . . ?
C23B C18B C19B 115.7(11) . . ?
C23B C18B C17B 123.0(12) . . ?
C19B C18B C17B 121.2(12) . . ?
C20B C19B C18B 119.6(12) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C21B C20B C19B 122.8(13) . . ?
C21B C20B H20B 118.6 . . ?
C19B C20B H20B 118.6 . . ?
C20B C21B C22B 117.4(13) . . ?
C20B C21B H21B 121.3 . . ?
C22B C21B H21B 121.3 . . ?
C23B C22B C21B 121.1(12) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C18B C23B C22B 122.8(12) . . ?
C18B C23B C24B 126.4(12) . . ?
C22B C23B C24B 110.5(12) . . ?
C25 C24 C23 116.1(12) . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 126.1(14) . . ?
C24 C25 H25A 105.8 . . ?
C26 C25 H25A 105.8 . . ?
C24 C25 H25B 105.8 . . ?
C26 C25 H25B 105.8 . . ?
H25A C25 H25B 106.2 . . ?
C25 C26 C17 107.0(10) . . ?
C25 C26 H26A 110.3 . . ?
C17 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C17 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C25B C24B C23B 109.3(13) . . ?
C25B C24B H24C 109.8 . . ?
C23B C24B H24C 109.8 . . ?
C25B C24B H24D 109.8 . . ?
C23B C24B H24D 109.8 . . ?
H24C C24B H24D 108.3 . . ?
C24B C25B C26B 117.1(12) . . ?
C24B C25B H25C 108.0 . . ?
C26B C25B H25C 108.0 . . ?
C24B C25B H25D 108.0 . . ?
C26B C25B H25D 108.0 . . ?
H25C C25B H25D 107.3 . . ?
C17B C26B C25B 115.2(9) . . ?
C17B C26B H26C 108.5 . . ?
C25B C26B H26C 108.5 . . ?
C17B C26B H26D 108.5 . . ?
C25B C26B H26D 108.5 . . ?
H26C C26B H26D 107.5 . . ?
C2 N1 C7 128.2(4) . . ?
C2 N1 H1N 112.8 . . ?
C7 N1 H1N 119.0 . . ?
C6 N2 C17 130.1(7) . . ?
C6 N2 C17B 120.1(7) . . ?
C6 N2 H2N 113.6 . . ?
C17 N2 H2N 115.7 . . ?
C17B N2 H2N 123.3 . . ?

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
C6 C1 C2 N1 -174.2(5) . . . . ?
C6 C1 C2 C3 4.4(8) . . . . ?
N1 C2 C3 O1 -5.0(7) . . . . ?
C1 C2 C3 O1 176.3(5) . . . . ?
N1 C2 C3 C4 175.7(5) . . . . ?
C1 C2 C3 C4 -3.1(8) . . . . ?
O1 C3 C4 C5 -179.3(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 O2 -178.8(6) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C2 C1 C6 N2 175.8(7) . . . . ?
C2 C1 C6 C5 -2.8(9) . . . . ?
O2 C5 C6 N2 1.5(9) . . . . ?
C4 C5 C6 N2 -178.9(7) . . . . ?
O2 C5 C6 C1 -179.8(6) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
N1 C7 C8 C9 40.7(7) . . . . ?
C16 C7 C8 C9 166.5(5) . . . . ?
N1 C7 C8 C13 -138.5(5) . . . . ?
C16 C7 C8 C13 -12.7(7) . . . . ?
C13 C8 C9 C10 2.4(10) . . . . ?
C7 C8 C9 C10 -176.8(6) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C10 C11 C12 C13 2.7(13) . . . . ?
C9 C8 C13 C12 -1.5(8) . . . . ?
C7 C8 C13 C12 177.7(5) . . . . ?
C9 C8 C13 C14 179.1(6) . . . . ?
C7 C8 C13 C14 -1.7(9) . . . . ?
C11 C12 C13 C8 -1.0(10) . . . . ?
C11 C12 C13 C14 178.4(8) . . . . ?
C8 C13 C14 C15 -16.8(10) . . . . ?
C12 C13 C14 C15 163.9(7) . . . . ?
C13 C14 C15 C16 49.1(9) . . . . ?
C14 C15 C16 C7 -63.4(8) . . . . ?
N1 C7 C16 C15 170.6(5) . . . . ?
C8 C7 C16 C15 44.9(6) . . . . ?
N2 C17 C18 C19 48.1(11) . . . . ?
C26 C17 C18 C19 176.1(8) . . . . ?
N2 C17 C18 C23 -133.4(8) . . . . ?
C26 C17 C18 C23 -5.4(14) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C20 178.5(10) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C22 C23 C24 -176.4(10) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C17 C18 C23 C22 -178.4(11) . . . . ?
C19 C18 C23 C24 176.4(10) . . . . ?
C17 C18 C23 C24 -2.0(11) . . . . ?
C26B C17B C18B C23B 17.3(19) . . . . ?
N2 C17B C18B C23B -97.2(15) . . . . ?
C26B C17B C18B C19B -159.6(13) . . . . ?
N2 C17B C18B C19B 85.9(16) . . . . ?
C23B C18B C19B C20B 1.8(19) . . . . ?
C17B C18B C19B C20B 178.9(13) . . . . ?
C18B C19B C20B C21B 1(2) . . . . ?
C19B C20B C21B C22B 0(2) . . . . ?
C20B C21B C22B C23B -5.2(19) . . . . ?
C19B C18B C23B C22B -7(2) . . . . ?
C17B C18B C23B C22B 176.1(13) . . . . ?
C19B C18B C23B C24B 179.9(14) . . . . ?
C17B C18B C23B C24B 3(2) . . . . ?
C21B C22B C23B C18B 9(2) . . . . ?
C21B C22B C23B C24B -176.9(12) . . . . ?
C22 C23 C24 C25 161.4(11) . . . . ?
C18 C23 C24 C25 -15.0(16) . . . . ?
C23 C24 C25 C26 46(2) . . . . ?
C24 C25 C26 C17 -50(2) . . . . ?
N2 C17 C26 C25 141.6(12) . . . . ?
C18 C17 C26 C25 25.1(15) . . . . ?
C18B C23B C24B C25B -38(2) . . . . ?
C22B C23B C24B C25B 147.9(13) . . . . ?
C23B C24B C25B C26B 46.6(17) . . . . ?
C18B C17B C26B C25B -5.9(16) . . . . ?
N2 C17B C26B C25B 116.6(10) . . . . ?
C24B C25B C26B C17B -28.9(17) . . . . ?
C1 C2 N1 C7 -0.1(9) . . . . ?
C3 C2 N1 C7 -178.8(5) . . . . ?
C8 C7 N1 C2 52.8(7) . . . . ?
C16 C7 N1 C2 -74.4(7) . . . . ?
C1 C6 N2 C17 16.1(15) . . . . ?
C5 C6 N2 C17 -165.3(10) . . . . ?
C1 C6 N2 C17B -12.6(12) . . . . ?
C5 C6 N2 C17B 166.1(7) . . . . ?
C18 C17 N2 C6 -120.5(11) . . . . ?
C26 C17 N2 C6 116.9(12) . . . . ?
C18 C17 N2 C17B -44.8(15) . . . . ?
C26 C17 N2 C17B -167(2) . . . . ?
C18B C17B N2 C6 -142.3(10) . . . . ?
C26B C17B N2 C6 97.6(10) . . . . ?
C18B C17B N2 C17 97(2) . . . . ?
C26B C17B N2 C17 -23.5(15) . . . . ?

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
N1 H1N O2 0.87 2.08 2.829(6) 143.8 3_545
N2 H2N O1 0.96 2.01 2.869(6) 147.5 3

_refine_diff_density_max         1.527
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

