# 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_X
_database_code_depnum_ccdc_archive 'CCDC 1059083'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 N2 O, 0.5(C12 H4 N4), C7 H7 Cl'
_chemical_formula_sum            'C42 H32 Cl N4 O'
_chemical_formula_weight         644.17

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.899(2)
_cell_length_b                   10.339(2)
_cell_length_c                   16.807(3)
_cell_angle_alpha                100.87(3)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                98.93(3)
_cell_volume                     1637.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6382
_cell_measurement_theta_min      1.257
_cell_measurement_theta_max      25.373

_exptl_crystal_description       block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6382
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.257
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6003
_reflns_number_gt                3564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.142(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6004
_refine_ls_number_parameters     450
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1445
_refine_ls_wR_factor_ref         0.3695
_refine_ls_wR_factor_gt          0.3293
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.316
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001

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 0.3183(4) 0.0846(5) 0.8447(3) 0.0342(11) Uani 1 1 d . . . . .
H1 H 0.2422 0.0209 0.8550 0.041 Uiso 1 1 calc DR U . . .
C2 C 0.4017(5) 0.1662(5) 0.9290(3) 0.0415(12) Uani 1 1 d . . . . .
H2A H 0.4153 0.2617 0.9308 0.050 Uiso 1 1 calc R U . . .
H2B H 0.3555 0.1474 0.9735 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5391(5) 0.1173(5) 0.9341(3) 0.0346(11) Uani 1 1 d . . . . .
C4 C 0.3838(5) -0.1021(5) 0.7506(3) 0.0380(12) Uani 1 1 d . . . . .
C5 C 0.4917(6) -0.1820(6) 0.7308(4) 0.0538(15) Uani 1 1 d . . . . .
H5A H 0.4484 -0.2633 0.6912 0.081 Uiso 1 1 calc R U . . .
H5B H 0.5366 -0.2035 0.7803 0.081 Uiso 1 1 calc R U . . .
H5C H 0.5596 -0.1307 0.7083 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2552(4) 0.1623(5) 0.7866(3) 0.0343(11) Uani 1 1 d . . . . .
C7 C 0.1069(4) 0.1465(5) 0.7645(3) 0.0345(11) Uani 1 1 d . . . . .
C8 C 0.0115(5) 0.0552(6) 0.7924(4) 0.0520(15) Uani 1 1 d . . . . .
H8A H 0.0456 0.0013 0.8262 0.062 Uiso 1 1 calc DR U . . .
C9 C -0.1287(5) 0.0454(7) 0.7703(4) 0.0613(17) Uani 1 1 d . . . . .
H9A H -0.1879 -0.0139 0.7906 0.074 Uiso 1 1 calc R U . . .
C10 C -0.1856(6) 0.1201(7) 0.7194(4) 0.0631(17) Uani 1 1 d . . . . .
H10A H -0.2819 0.1100 0.7050 0.076 Uiso 1 1 calc R U . . .
C11 C -0.1020(5) 0.2081(6) 0.6901(4) 0.0571(16) Uani 1 1 d . . . . .
H11A H -0.1410 0.2588 0.6556 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0468(5) 0.2241(5) 0.7117(3) 0.0410(12) Uani 1 1 d . . . . .
C13 C 0.1298(5) 0.3109(6) 0.6792(4) 0.0493(14) Uani 1 1 d . . . . .
H13A H 0.0891 0.3583 0.6433 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2773(6) 0.3296(5) 0.6998(3) 0.0455(13) Uani 1 1 d . . . . .
C15 C 0.3605(6) 0.4199(6) 0.6645(4) 0.0606(16) Uani 1 1 d . . . . .
H15A H 0.3185 0.4661 0.6282 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5021(6) 0.4385(6) 0.6841(4) 0.0620(17) Uani 1 1 d . U . . .
H16A H 0.5569 0.4979 0.6615 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5659(6) 0.3677(6) 0.7389(4) 0.0562(15) Uani 1 1 d . U . . .
H17A H 0.6626 0.3813 0.7522 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4893(5) 0.2816(5) 0.7719(3) 0.0438(13) Uani 1 1 d . . . . .
H18A H 0.5340 0.2364 0.8078 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3383(5) 0.2566(5) 0.7532(3) 0.0369(12) Uani 1 1 d . . . . .
C20 C 0.6580(5) 0.1696(5) 1.0032(3) 0.0388(12) Uani 1 1 d . . . . .
C21 C 0.6408(5) 0.2520(5) 1.0756(3) 0.0464(13) Uani 1 1 d . . . . .
H21A H 0.5534 0.2720 1.0796 0.056 Uiso 1 1 calc R U . . .
C22 C 0.7484(6) 0.3035(6) 1.1402(4) 0.0534(15) Uani 1 1 d . . . . .
H22A H 0.7333 0.3564 1.1880 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8847(6) 0.2771(6) 1.1354(4) 0.0514(14) Uani 1 1 d . . . . .
C24 C 0.9999(7) 0.3298(7) 1.2005(4) 0.0709(19) Uani 1 1 d . . . . .
H24A H 0.9886 0.3844 1.2488 0.085 Uiso 1 1 calc R U . . .
C25 C 1.1296(7) 0.3007(8) 1.1928(5) 0.080(2) Uani 1 1 d . . . . .
H25A H 1.2043 0.3326 1.2369 0.096 Uiso 1 1 calc R U . . .
C26 C 1.1483(6) 0.2258(7) 1.1213(5) 0.0698(19) Uani 1 1 d . . . . .
H26A H 1.2366 0.2087 1.1171 0.084 Uiso 1 1 calc R U . . .
C27 C 1.0406(6) 0.1746(6) 1.0550(4) 0.0586(16) Uani 1 1 d . . . . .
H27A H 1.0568 0.1254 1.0063 0.070 Uiso 1 1 calc R U . . .
C28 C 0.9037(5) 0.1971(5) 1.0614(3) 0.0431(13) Uani 1 1 d . . . . .
C29 C 0.7897(5) 0.1444(5) 0.9971(3) 0.0414(12) Uani 1 1 d . . . . .
H29A H 0.8025 0.0909 0.9488 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8590(9) 0.5046(6) 0.9861(5) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.9441(10) 0.5735(7) 1.0583(5) 0.081(2) Uani 1 1 d . . . . .
H31A H 0.9073 0.6243 1.0983 0.098 Uiso 1 1 calc R U . . .
C32 C 0.9144(10) 0.4313(7) 0.9269(4) 0.081(2) Uani 1 1 d . . . . .
H32A H 0.8577 0.3848 0.8771 0.098 Uiso 1 1 calc R U . . .
C33 C 0.8676(5) 0.4340(6) 0.5006(3) 0.0519(15) Uani 1 1 d D . . . .
C34 C 0.9344(6) 0.5392(6) 0.5637(4) 0.0559(15) Uani 1 1 d . . . . .
H34A H 0.8899 0.5667 0.6070 0.067 Uiso 1 1 calc R U . . .
C35 C 1.0672(6) 0.6053(5) 0.5640(4) 0.0535(15) Uani 1 1 d . . . . .
H35A H 1.1123 0.6760 0.6076 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6895(5) 0.7940(7) 0.5443(4) 0.0573(16) Uani 1 1 d . . . . .
C37 C 0.7235(5) 0.8845(6) 0.4958(3) 0.0483(14) Uani 1 1 d . . . . .
C38 C 0.6101(6) 0.9198(6) 0.4428(4) 0.0538(15) Uani 1 1 d . . . . .
C39 C 0.8605(5) 0.9442(5) 0.4981(3) 0.0403(12) Uani 1 1 d . . . . .
C40 C 0.8942(5) 1.0295(5) 0.4443(3) 0.0462(13) Uani 1 1 d . . . . .
H40A H 0.8234 1.0468 0.4067 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0281(5) 1.0861(5) 0.4469(4) 0.0476(13) Uani 1 1 d . . . . .
H41A H 1.0481 1.1449 0.4129 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7277(16) 0.3514(17) 0.4957(13) 0.033(4) Uiso 0.5 1 d D . P . .
H42A H 0.6570 0.3915 0.4692 0.050 Uiso 0.5 1 calc R U P . .
H42B H 0.7131 0.3470 0.5503 0.050 Uiso 0.5 1 calc R U P . .
H42C H 0.7229 0.2624 0.4643 0.050 Uiso 0.5 1 calc R U P . .
C43 C 0.717(3) 0.509(3) 0.970(3) 0.133(16) Uani 0.5 1 d . . P . .
H43A H 0.7018 0.5923 1.0003 0.200 Uiso 0.5 1 calc R U P . .
H43B H 0.6653 0.4357 0.9869 0.200 Uiso 0.5 1 calc R U P . .
H43C H 0.6865 0.5020 0.9121 0.200 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.6689(9) 0.5119(7) 0.9664(7) 0.095(2) Uani 0.5 1 d . . P . .
Cl2 Cl 0.7037(6) 0.3546(8) 0.5031(5) 0.093(2) Uani 0.5 1 d D . P . .
N1 N 0.4201(4) 0.0065(4) 0.8130(2) 0.0359(10) Uani 1 1 d . . . . .
N2 N 0.5434(4) 0.0291(4) 0.8711(3) 0.0382(10) Uani 1 1 d . . . . .
H2 H 0.6123 -0.0109 0.8651 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6645(6) 0.7183(7) 0.5832(4) 0.0800(18) Uani 1 1 d . . . . .
N4 N 0.5220(5) 0.9491(7) 0.4016(4) 0.0810(18) Uani 1 1 d . . . . .
O O 0.2640(3) -0.1276(4) 0.7088(2) 0.0508(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.486(5) . ?
C1 C6 1.499(7) . ?
C1 C2 1.539(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.271(6) . ?
C3 C20 1.471(7) . ?
C4 O 1.242(6) . ?
C4 N1 1.342(6) . ?
C4 C5 1.488(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C19 1.429(7) . ?
C6 C7 1.433(6) . ?
C7 C8 1.424(7) . ?
C7 C12 1.428(7) . ?
C8 C9 1.362(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.348(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.436(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.369(8) . ?
C13 C14 1.421(7) . ?
C13 H13A 0.9300 . ?
C14 C19 1.403(7) . ?
C14 C15 1.422(8) . ?
C15 C16 1.363(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.413(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.336(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.450(6) . ?
C18 H18A 0.9300 . ?
C20 C29 1.384(7) . ?
C20 C21 1.398(7) . ?
C21 C22 1.357(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.428(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.410(8) . ?
C23 C28 1.415(8) . ?
C24 C25 1.383(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.356(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.427(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.394(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.363(10) . ?
C30 C32 1.371(10) . ?
C30 C43 1.40(3) . ?
C30 Cl1 1.874(11) . ?
C31 C32 1.394(12) 2_767 ?
C31 H31A 0.9300 . ?
C32 C31 1.394(12) 2_767 ?
C32 H32A 0.9300 . ?
C33 C34 1.366(8) . ?
C33 C35 1.376(8) 2_766 ?
C33 C42 1.491(15) . ?
C33 Cl2 1.711(8) . ?
C34 C35 1.384(8) . ?
C34 H34A 0.9300 . ?
C35 C33 1.376(8) 2_766 ?
C35 H35A 0.9300 . ?
C36 N3 1.133(8) . ?
C36 C37 1.391(9) . ?
C37 C39 1.391(7) . ?
C37 C38 1.457(8) . ?
C38 N4 1.142(7) . ?
C39 C40 1.418(8) . ?
C39 C41 1.438(7) 2_776 ?
C40 C41 1.353(7) . ?
C40 H40A 0.9300 . ?
C41 C39 1.438(7) 2_776 ?
C41 H41A 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 N2 1.397(5) . ?
N2 H2 0.8600 . ?

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
N1 C1 C6 114.6(4) . . ?
N1 C1 C2 102.3(3) . . ?
C6 C1 C2 116.7(4) . . ?
N1 C1 H1 107.6 . . ?
C6 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C3 C2 C1 102.7(4) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C20 122.8(4) . . ?
N2 C3 C2 113.3(4) . . ?
C20 C3 C2 123.8(4) . . ?
O C4 N1 118.8(4) . . ?
O C4 C5 122.5(5) . . ?
N1 C4 C5 118.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C19 C6 C7 117.5(4) . . ?
C19 C6 C1 122.3(4) . . ?
C7 C6 C1 120.2(4) . . ?
C8 C7 C12 116.2(4) . . ?
C8 C7 C6 123.6(4) . . ?
C12 C7 C6 120.2(4) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 122.3(6) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C7 120.5(4) . . ?
C13 C12 C11 119.5(5) . . ?
C7 C12 C11 119.9(5) . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C19 C14 C13 119.3(5) . . ?
C19 C14 C15 121.2(5) . . ?
C13 C14 C15 119.5(5) . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C14 C19 C6 121.5(4) . . ?
C14 C19 C18 116.3(5) . . ?
C6 C19 C18 122.3(4) . . ?
C29 C20 C21 118.5(5) . . ?
C29 C20 C3 121.4(5) . . ?
C21 C20 C3 120.0(4) . . ?
C22 C21 C20 121.7(5) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C28 119.4(6) . . ?
C24 C23 C22 122.6(6) . . ?
C28 C23 C22 118.0(5) . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 122.0(7) . . ?
C25 C26 H26A 119.0 . . ?
C27 C26 H26A 119.0 . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C23 119.5(5) . . ?
C29 C28 C27 122.2(6) . . ?
C23 C28 C27 118.3(5) . . ?
C20 C29 C28 121.7(5) . . ?
C20 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C31 C30 C32 119.2(8) . . ?
C31 C30 C43 121.7(19) . . ?
C32 C30 C43 119(2) . . ?
C31 C30 Cl1 120.8(7) . . ?
C32 C30 Cl1 120.0(7) . . ?
C43 C30 Cl1 1(2) . . ?
C30 C31 C32 120.9(7) . 2_767 ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 2_767 . ?
C30 C32 C31 119.8(7) . 2_767 ?
C30 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 2_767 . ?
C34 C33 C35 119.5(5) . 2_766 ?
C34 C33 C42 125.6(9) . . ?
C35 C33 C42 115.0(9) 2_766 . ?
C34 C33 Cl2 119.2(5) . . ?
C35 C33 Cl2 121.3(5) 2_766 . ?
C42 C33 Cl2 6.7(10) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C33 C35 C34 119.7(5) 2_766 . ?
C33 C35 H35A 120.2 2_766 . ?
C34 C35 H35A 120.2 . . ?
N3 C36 C37 178.1(6) . . ?
C36 C37 C39 122.3(5) . . ?
C36 C37 C38 118.0(5) . . ?
C39 C37 C38 119.7(5) . . ?
N4 C38 C37 179.2(7) . . ?
C37 C39 C40 121.6(5) . . ?
C37 C39 C41 119.7(5) . 2_776 ?
C40 C39 C41 118.7(4) . 2_776 ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C39 120.4(5) . 2_776 ?
C40 C41 H41A 119.8 . . ?
C39 C41 H41A 119.8 2_776 . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 N2 121.9(4) . . ?
C4 N1 C1 123.4(4) . . ?
N2 N1 C1 111.4(3) . . ?
C3 N2 N1 110.1(4) . . ?
C3 N2 H2 124.9 . . ?
N1 N2 H2 124.9 . . ?

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
N1 C1 C2 C3 -2.1(5) . . . . ?
C6 C1 C2 C3 -128.0(4) . . . . ?
C1 C2 C3 N2 -0.1(6) . . . . ?
C1 C2 C3 C20 177.8(4) . . . . ?
N1 C1 C6 C19 -55.2(6) . . . . ?
C2 C1 C6 C19 64.3(6) . . . . ?
N1 C1 C6 C7 126.7(4) . . . . ?
C2 C1 C6 C7 -113.8(5) . . . . ?
C19 C6 C7 C8 179.2(4) . . . . ?
C1 C6 C7 C8 -2.6(7) . . . . ?
C19 C6 C7 C12 -0.6(7) . . . . ?
C1 C6 C7 C12 177.7(4) . . . . ?
C12 C7 C8 C9 -1.1(8) . . . . ?
C6 C7 C8 C9 179.2(5) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C8 C7 C12 C13 -177.5(5) . . . . ?
C6 C7 C12 C13 2.2(7) . . . . ?
C8 C7 C12 C11 0.5(7) . . . . ?
C6 C7 C12 C11 -179.8(5) . . . . ?
C10 C11 C12 C13 178.0(6) . . . . ?
C10 C11 C12 C7 0.0(8) . . . . ?
C7 C12 C13 C14 -2.4(8) . . . . ?
C11 C12 C13 C14 179.6(5) . . . . ?
C12 C13 C14 C19 0.8(8) . . . . ?
C12 C13 C14 C15 179.6(5) . . . . ?
C19 C14 C15 C16 -1.5(9) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C13 C14 C19 C6 0.9(8) . . . . ?
C15 C14 C19 C6 -177.8(5) . . . . ?
C13 C14 C19 C18 -179.5(5) . . . . ?
C15 C14 C19 C18 1.8(8) . . . . ?
C7 C6 C19 C14 -1.0(7) . . . . ?
C1 C6 C19 C14 -179.2(4) . . . . ?
C7 C6 C19 C18 179.4(4) . . . . ?
C1 C6 C19 C18 1.2(7) . . . . ?
C17 C18 C19 C14 -1.1(8) . . . . ?
C17 C18 C19 C6 178.5(5) . . . . ?
N2 C3 C20 C29 12.2(8) . . . . ?
C2 C3 C20 C29 -165.4(5) . . . . ?
N2 C3 C20 C21 -171.0(5) . . . . ?
C2 C3 C20 C21 11.4(7) . . . . ?
C29 C20 C21 C22 -2.2(8) . . . . ?
C3 C20 C21 C22 -179.1(5) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C21 C22 C23 C24 179.2(6) . . . . ?
C21 C22 C23 C28 0.5(8) . . . . ?
C28 C23 C24 C25 -1.6(9) . . . . ?
C22 C23 C24 C25 179.7(6) . . . . ?
C23 C24 C25 C26 2.7(11) . . . . ?
C24 C25 C26 C27 -1.1(11) . . . . ?
C25 C26 C27 C28 -1.6(10) . . . . ?
C24 C23 C28 C29 179.7(5) . . . . ?
C22 C23 C28 C29 -1.6(8) . . . . ?
C24 C23 C28 C27 -1.1(8) . . . . ?
C22 C23 C28 C27 177.7(5) . . . . ?
C26 C27 C28 C29 -178.1(5) . . . . ?
C26 C27 C28 C23 2.6(9) . . . . ?
C21 C20 C29 C28 1.1(8) . . . . ?
C3 C20 C29 C28 178.0(4) . . . . ?
C23 C28 C29 C20 0.8(8) . . . . ?
C27 C28 C29 C20 -178.4(5) . . . . ?
C32 C30 C31 C32 -0.9(12) . . . 2_767 ?
C43 C30 C31 C32 -179.6(17) . . . 2_767 ?
Cl1 C30 C31 C32 -179.7(7) . . . 2_767 ?
C31 C30 C32 C31 0.9(12) . . . 2_767 ?
C43 C30 C32 C31 179.6(17) . . . 2_767 ?
Cl1 C30 C32 C31 179.7(7) . . . 2_767 ?
C35 C33 C34 C35 -0.9(10) 2_766 . . . ?
C42 C33 C34 C35 177.0(11) . . . . ?
Cl2 C33 C34 C35 179.7(6) . . . . ?
C33 C34 C35 C33 0.9(10) . . . 2_766 ?
C36 C37 C39 C40 175.8(5) . . . . ?
C38 C37 C39 C40 -6.1(8) . . . . ?
C36 C37 C39 C41 -0.9(8) . . . 2_776 ?
C38 C37 C39 C41 177.2(5) . . . 2_776 ?
C37 C39 C40 C41 -179.5(5) . . . . ?
C41 C39 C40 C41 -2.8(9) 2_776 . . . ?
C39 C40 C41 C39 2.8(9) . . . 2_776 ?
O C4 N1 N2 168.9(4) . . . . ?
C5 C4 N1 N2 -15.1(7) . . . . ?
O C4 N1 C1 11.3(7) . . . . ?
C5 C4 N1 C1 -172.6(5) . . . . ?
C6 C1 N1 C4 -69.4(6) . . . . ?
C2 C1 N1 C4 163.3(4) . . . . ?
C6 C1 N1 N2 131.0(4) . . . . ?
C2 C1 N1 N2 3.7(5) . . . . ?
C20 C3 N2 N1 -175.4(4) . . . . ?
C2 C3 N2 N1 2.4(6) . . . . ?
C4 N1 N2 C3 -164.0(4) . . . . ?
C1 N1 N2 C3 -4.0(5) . . . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_X
_database_code_depnum_ccdc_archive 'CCDC 1059084'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H20 N2 O, 0.5(C12 H4 N4), C8 H10'
_chemical_formula_sum            'C39 H32 N4 O'
_chemical_formula_weight         572.69

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

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

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

_cell_length_a                   9.928(2)
_cell_length_b                   10.632(2)
_cell_length_c                   16.282(3)
_cell_angle_alpha                76.58(3)
_cell_angle_beta                 72.43(3)
_cell_angle_gamma                77.68(3)
_cell_volume                     1574.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5773
_cell_measurement_theta_min      1.334
_cell_measurement_theta_max      25.372

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6138
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5773
_reflns_number_gt                3660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_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)+(0.1000P)²+0.2400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5774
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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
O O 0.5813(2) 0.62661(17) 0.22851(11) 0.0620(5) Uani 1 1 d . . . . .
N1 N 0.7379(2) 0.47413(18) 0.39968(13) 0.0494(5) Uani 1 1 d . . . . .
C1 C 0.6770(3) 0.2448(2) 0.26296(15) 0.0457(6) Uani 1 1 d . . . . .
N2 N 0.6588(2) 0.49625(18) 0.33900(13) 0.0474(5) Uani 1 1 d . . . . .
C2 C 0.8058(3) 0.2260(2) 0.28882(17) 0.0537(6) Uani 1 1 d . . . . .
H2A H 0.8114 0.2756 0.3275 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9210(3) 0.1374(3) 0.2584(2) 0.0692(8) Uani 1 1 d . . . . .
H3A H 1.0031 0.1266 0.2772 0.083 Uiso 1 1 calc R U . . .
N3 N 0.9212(3) 0.2206(3) -0.0940(2) 0.0958(9) Uani 1 1 d . . . . .
C4 C 0.9175(4) 0.0619(3) 0.1988(2) 0.0791(10) Uani 1 1 d . . . . .
H4A H 0.9965 0.0013 0.1787 0.095 Uiso 1 1 calc R U . . .
N4 N 0.9013(3) 0.4534(3) 0.10355(18) 0.0803(8) Uani 1 1 d . . . . .
C5 C 0.8001(4) 0.0775(3) 0.17094(19) 0.0740(9) Uani 1 1 d . . . . .
H5A H 0.7998 0.0286 0.1305 0.089 Uiso 1 1 calc R U . . .
C6 C 0.6756(3) 0.1668(2) 0.20151(16) 0.0575(7) Uani 1 1 d . . . . .
C7 C 0.5533(4) 0.1792(3) 0.17474(17) 0.0662(8) Uani 1 1 d . . . . .
H7A H 0.5531 0.1288 0.1351 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4312(3) 0.2642(3) 0.20508(17) 0.0594(7) Uani 1 1 d . . . . .
C9 C 0.3052(4) 0.2752(3) 0.1770(2) 0.0809(10) Uani 1 1 d . . . . .
H9A H 0.3055 0.2231 0.1382 0.097 Uiso 1 1 calc R U . . .
C10 C 0.1877(4) 0.3580(4) 0.2047(3) 0.0913(12) Uani 1 1 d . . . . .
H10A H 0.1074 0.3638 0.1850 0.110 Uiso 1 1 calc R U . . .
C11 C 0.1848(4) 0.4368(3) 0.2639(2) 0.0845(10) Uani 1 1 d . . . . .
H11A H 0.1021 0.4940 0.2833 0.101 Uiso 1 1 calc R U . . .
C12 C 0.3002(3) 0.4308(3) 0.2930(2) 0.0670(8) Uani 1 1 d . . . . .
H12A H 0.2951 0.4846 0.3318 0.080 Uiso 1 1 calc DR U . . .
C13 C 0.4297(3) 0.3441(2) 0.26606(16) 0.0490(6) Uani 1 1 d . . . . .
C14 C 0.5530(2) 0.3330(2) 0.29475(15) 0.0423(5) Uani 1 1 d . . . . .
C15 C 0.5474(3) 0.4099(2) 0.36353(16) 0.0452(6) Uani 1 1 d . . . . .
H15A H 0.4791(19) 0.465(3) 0.3804(16) 0.054 Uiso 1 1 d D U . . .
C16 C 0.5708(3) 0.3291(2) 0.45110(15) 0.0500(6) Uani 1 1 d . . . . .
H16A H 0.4860 0.3427 0.4989 0.060 Uiso 1 1 calc R U . . .
H16B H 0.5953 0.2364 0.4486 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6930(3) 0.3805(2) 0.46160(15) 0.0456(6) Uani 1 1 d . . . . .
C18 C 0.6638(3) 0.6040(2) 0.27439(16) 0.0496(6) Uani 1 1 d . . . . .
C19 C 0.7726(4) 0.6887(3) 0.2638(2) 0.0793(10) Uani 1 1 d . . . . .
H19A H 0.8257 0.6527 0.3066 0.119 Uiso 1 1 calc R U . . .
H19B H 0.8368 0.6923 0.2062 0.119 Uiso 1 1 calc R U . . .
H19C H 0.7252 0.7753 0.2719 0.119 Uiso 1 1 calc R U . . .
C20 C 0.7627(3) 0.3294(2) 0.53312(16) 0.0527(6) Uani 1 1 d . . . . .
C21 C 0.8962(3) 0.3585(3) 0.5268(2) 0.0713(8) Uani 1 1 d . . . . .
H21A H 0.9423 0.4111 0.4764 0.086 Uiso 1 1 calc R U . . .
C22 C 0.9605(4) 0.3112(4) 0.5933(2) 0.0893(11) Uani 1 1 d . . . . .
H22A H 1.0500 0.3311 0.5876 0.107 Uiso 1 1 calc R U . . .
C23 C 0.8945(5) 0.2350(4) 0.6680(3) 0.1007(13) Uani 1 1 d . . . . .
H23A H 0.9384 0.2042 0.7134 0.121 Uiso 1 1 calc R U . . .
C24 C 0.7637(5) 0.2035(3) 0.6765(2) 0.0963(12) Uani 1 1 d . . . . .
H24A H 0.7194 0.1504 0.7273 0.116 Uiso 1 1 calc R U . . .
C25 C 0.6969(4) 0.2515(3) 0.60870(18) 0.0722(8) Uani 1 1 d . . . . .
H25A H 0.6076 0.2307 0.6146 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7664(6) 0.9153(5) 0.5529(4) 0.1490(19) Uani 1 1 d . . . . .
H26A H 0.8443 0.8938 0.5040 0.223 Uiso 1 1 calc R U . . .
H26B H 0.7853 0.9849 0.5742 0.223 Uiso 1 1 calc R U . . .
H26C H 0.7565 0.8397 0.5986 0.223 Uiso 1 1 calc R U . . .
C27 C 0.6296(5) 0.9585(3) 0.5243(3) 0.1027(13) Uani 1 1 d . . . . .
C28 C 0.5028(6) 0.9944(4) 0.5838(3) 0.1019(14) Uani 1 1 d . . . . .
H28A H 0.5030 0.9908 0.6414 0.122 Uiso 1 1 calc R U . . .
C29 C 0.6226(6) 0.9649(3) 0.4391(3) 0.1001(14) Uani 1 1 d . . . . .
H29A H 0.7055 0.9409 0.3970 0.120 Uiso 1 1 calc R U . . .
C30 C 0.2227(3) 0.1541(3) 0.9907(2) 0.0779(9) Uani 1 1 d . . . . .
H30A H 0.1495 0.1196 1.0393 0.117 Uiso 1 1 calc R U . . .
H30B H 0.2234 0.2434 0.9929 0.117 Uiso 1 1 calc R U . . .
H30C H 0.2040 0.1501 0.9369 0.117 Uiso 1 1 calc R U . . .
C31 C 0.3656(3) 0.0744(2) 0.99533(16) 0.0533(6) Uani 1 1 d . . . . .
C32 C 0.3794(3) -0.0310(3) 1.06236(17) 0.0600(7) Uani 1 1 d . . . . .
H32A H 0.2979 -0.0535 1.1053 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4899(3) 0.1033(2) 0.93285(17) 0.0590(7) Uani 1 1 d . . . . .
H33A H 0.4850 0.1730 0.8867 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8606(3) 0.2965(3) -0.0502(2) 0.0658(8) Uani 1 1 d . . . . .
C35 C 0.7791(3) 0.3895(2) 0.00390(16) 0.0505(6) Uani 1 1 d . . . . .
C36 C 0.8480(3) 0.4230(3) 0.05949(18) 0.0581(7) Uani 1 1 d . . . . .
C37 C 0.6418(2) 0.4438(2) 0.00181(15) 0.0462(6) Uani 1 1 d . . . . .
C38 C 0.5587(3) 0.5344(2) 0.05858(16) 0.0522(6) Uani 1 1 d . . . . .
H38A H 0.5988 0.5563 0.0972 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4249(3) 0.5873(2) 0.05648(16) 0.0523(6) Uani 1 1 d . . . . .
H39A H 0.3735 0.6458 0.0936 0.063 Uiso 1 1 calc R U . . .


_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
O C18 1.220(3) . ?
N1 C17 1.288(3) . ?
N1 N2 1.389(2) . ?
C1 C14 1.418(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.444(3) . ?
N2 C18 1.362(3) . ?
N2 C15 1.491(3) . ?
C2 C3 1.363(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.408(4) . ?
C3 H3A 0.9300 . ?
N3 C34 1.150(4) . ?
C4 C5 1.339(5) . ?
C4 H4A 0.9300 . ?
N4 C36 1.144(3) . ?
C5 C6 1.422(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(4) . ?
C7 C8 1.381(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.431(4) . ?
C8 C13 1.444(3) . ?
C9 C10 1.330(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.408(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.427(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.410(3) . ?
C14 C15 1.515(3) . ?
C15 C16 1.540(3) . ?
C15 H15A 0.82(2) . ?
C16 C17 1.501(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.471(3) . ?
C18 C19 1.496(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.379(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.364(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.368(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.399(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.513(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.379(6) . ?
C27 C29 1.394(6) . ?
C28 C29 1.361(6) 2_676 ?
C28 H28A 0.9300 . ?
C29 C28 1.361(6) 2_676 ?
C29 H29A 0.9300 . ?
C30 C31 1.502(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.382(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.374(4) 2_657 ?
C32 H32A 0.9300 . ?
C33 C32 1.374(4) 2_657 ?
C33 H33A 0.9300 . ?
C34 C35 1.429(4) . ?
C35 C37 1.370(3) . ?
C35 C36 1.429(4) . ?
C37 C39 1.438(3) 2_665 ?
C37 C38 1.441(3) . ?
C38 C39 1.335(3) . ?
C38 H38A 0.9300 . ?
C39 C37 1.438(3) 2_665 ?
C39 H39A 0.9300 . ?

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
C17 N1 N2 108.22(19) . . ?
C14 C1 C2 123.8(2) . . ?
C14 C1 C6 119.6(2) . . ?
C2 C1 C6 116.6(2) . . ?
C18 N2 N1 121.75(19) . . ?
C18 N2 C15 123.44(19) . . ?
N1 N2 C15 113.44(18) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 C1 119.4(3) . . ?
C5 C6 C1 119.1(3) . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 C13 119.9(2) . . ?
C9 C8 C13 118.9(3) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 124.4(2) . . ?
C14 C13 C8 119.3(2) . . ?
C12 C13 C8 116.3(2) . . ?
C13 C14 C1 119.9(2) . . ?
C13 C14 C15 119.0(2) . . ?
C1 C14 C15 121.0(2) . . ?
N2 C15 C14 115.4(2) . . ?
N2 C15 C16 100.74(18) . . ?
C14 C15 C16 116.29(19) . . ?
N2 C15 H15A 96.7(15) . . ?
C14 C15 H15A 122.6(11) . . ?
C16 C15 H15A 101.3(16) . . ?
C17 C16 C15 103.53(19) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
N1 C17 C20 120.8(2) . . ?
N1 C17 C16 114.0(2) . . ?
C20 C17 C16 125.1(2) . . ?
O C18 N2 119.4(2) . . ?
O C18 C19 123.5(2) . . ?
N2 C18 C19 117.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.2(3) . . ?
C25 C20 C17 120.6(3) . . ?
C21 C20 C17 121.2(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 120.3(3) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 116.4(5) . . ?
C28 C27 C26 119.9(5) . . ?
C29 C27 C26 123.6(5) . . ?
C29 C28 C27 122.0(4) 2_676 . ?
C29 C28 H28A 119.0 2_676 . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C27 121.6(4) 2_676 . ?
C28 C29 H29A 119.2 2_676 . ?
C27 C29 H29A 119.2 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 116.8(2) . . ?
C33 C31 C30 121.4(2) . . ?
C32 C31 C30 121.8(3) . . ?
C33 C32 C31 121.9(3) 2_657 . ?
C33 C32 H32A 119.0 2_657 . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C31 121.3(2) 2_657 . ?
C32 C33 H33A 119.4 2_657 . ?
C31 C33 H33A 119.4 . . ?
N3 C34 C35 177.3(3) . . ?
C37 C35 C34 121.2(2) . . ?
C37 C35 C36 122.0(2) . . ?
C34 C35 C36 116.8(2) . . ?
N4 C36 C35 178.0(3) . . ?
C35 C37 C39 121.6(2) . 2_665 ?
C35 C37 C38 120.8(2) . . ?
C39 C37 C38 117.6(2) 2_665 . ?
C39 C38 C37 120.8(2) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C37 121.6(2) . 2_665 ?
C38 C39 H39A 119.2 . . ?
C37 C39 H39A 119.2 2_665 . ?

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
C17 N1 N2 C18 168.1(2) . . . . ?
C17 N1 N2 C15 1.1(3) . . . . ?
C14 C1 C2 C3 178.1(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C14 C1 C6 C7 -0.1(3) . . . . ?
C2 C1 C6 C7 179.2(2) . . . . ?
C14 C1 C6 C5 -179.2(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C1 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C6 C7 C8 C13 0.5(4) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 -179.5(3) . . . . ?
C11 C12 C13 C8 0.7(4) . . . . ?
C7 C8 C13 C14 -0.8(4) . . . . ?
C9 C8 C13 C14 179.4(2) . . . . ?
C7 C8 C13 C12 179.0(2) . . . . ?
C9 C8 C13 C12 -0.8(4) . . . . ?
C12 C13 C14 C1 -179.2(2) . . . . ?
C8 C13 C14 C1 0.6(3) . . . . ?
C12 C13 C14 C15 4.5(4) . . . . ?
C8 C13 C14 C15 -175.7(2) . . . . ?
C2 C1 C14 C13 -179.4(2) . . . . ?
C6 C1 C14 C13 -0.2(3) . . . . ?
C2 C1 C14 C15 -3.1(3) . . . . ?
C6 C1 C14 C15 176.1(2) . . . . ?
C18 N2 C15 C14 67.2(3) . . . . ?
N1 N2 C15 C14 -126.1(2) . . . . ?
C18 N2 C15 C16 -166.8(2) . . . . ?
N1 N2 C15 C16 0.0(2) . . . . ?
C13 C14 C15 N2 -125.0(2) . . . . ?
C1 C14 C15 N2 58.7(3) . . . . ?
C13 C14 C15 C16 117.4(2) . . . . ?
C1 C14 C15 C16 -58.9(3) . . . . ?
N2 C15 C16 C17 -1.0(2) . . . . ?
C14 C15 C16 C17 124.5(2) . . . . ?
N2 N1 C17 C20 176.23(19) . . . . ?
N2 N1 C17 C16 -1.8(3) . . . . ?
C15 C16 C17 N1 1.8(3) . . . . ?
C15 C16 C17 C20 -176.2(2) . . . . ?
N1 N2 C18 O -172.2(2) . . . . ?
C15 N2 C18 O -6.5(4) . . . . ?
N1 N2 C18 C19 8.0(4) . . . . ?
C15 N2 C18 C19 173.7(2) . . . . ?
N1 C17 C20 C25 165.2(2) . . . . ?
C16 C17 C20 C25 -17.0(4) . . . . ?
N1 C17 C20 C21 -14.5(4) . . . . ?
C16 C17 C20 C21 163.3(2) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
C17 C20 C21 C22 179.9(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
C17 C20 C25 C24 -179.8(3) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C29 C27 C28 C29 -0.5(6) . . . 2_676 ?
C26 C27 C28 C29 179.4(3) . . . 2_676 ?
C28 C27 C29 C28 0.5(6) . . . 2_676 ?
C26 C27 C29 C28 -179.4(4) . . . 2_676 ?
C33 C31 C32 C33 0.4(4) . . . 2_657 ?
C30 C31 C32 C33 -179.4(3) . . . 2_657 ?
C32 C31 C33 C32 -0.4(4) . . . 2_657 ?
C30 C31 C33 C32 179.4(3) . . . 2_657 ?
C34 C35 C37 C39 -1.8(4) . . . 2_665 ?
C36 C35 C37 C39 177.9(2) . . . 2_665 ?
C34 C35 C37 C38 178.0(2) . . . . ?
C36 C35 C37 C38 -2.3(4) . . . . ?
C35 C37 C38 C39 180.0(2) . . . . ?
C39 C37 C38 C39 -0.2(4) 2_665 . . . ?
C37 C38 C39 C37 0.2(4) . . . 2_665 ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_X
_database_code_depnum_ccdc_archive 'CCDC 1059085'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H22 N2 O, 0.5(C12 H4 N4), C8 H10'
_chemical_formula_sum            'C43 H34 N4 O'
_chemical_formula_weight         622.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.7190(19)
_cell_length_b                   10.356(2)
_cell_length_c                   17.804(4)
_cell_angle_alpha                74.09(3)
_cell_angle_beta                 86.73(3)
_cell_angle_gamma                85.69(3)
_cell_volume                     1717.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6327
_cell_measurement_theta_min      1.190
_cell_measurement_theta_max      25.371

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6327
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.190
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6327
_reflns_number_gt                3470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_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)+(0.1000P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
O O 0.4976(2) 0.6533(2) 0.22073(12) 0.0655(6) Uani 1 1 d . . . . .
N1 N 0.5908(3) 0.5467(2) 0.33471(14) 0.0503(6) Uani 1 1 d . . . . .
C1 C 0.6804(3) 0.2800(3) 0.28170(16) 0.0484(7) Uani 1 1 d . . . . .
N2 N 0.6620(2) 0.5508(2) 0.39911(14) 0.0501(6) Uani 1 1 d . . . . .
C2 C 0.7952(3) 0.2993(3) 0.32319(19) 0.0586(8) Uani 1 1 d . . . . .
H2B H 0.7840 0.3589 0.3541 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9197(4) 0.2334(4) 0.3189(2) 0.0780(11) Uani 1 1 d . . . . .
H3A H 0.9920 0.2486 0.3468 0.094 Uiso 1 1 calc R U . . .
C4 C 0.9418(4) 0.1419(4) 0.2727(3) 0.0912(13) Uani 1 1 d . . . . .
H4A H 1.0271 0.0953 0.2713 0.109 Uiso 1 1 calc R U . . .
C5 C 0.8385(4) 0.1230(4) 0.2310(2) 0.0780(11) Uani 1 1 d . . . . .
H5A H 0.8542 0.0641 0.1999 0.094 Uiso 1 1 calc R U . . .
C6 C 0.7046(3) 0.1905(3) 0.23268(18) 0.0563(8) Uani 1 1 d . . . . .
C7 C 0.5993(4) 0.1715(3) 0.18886(18) 0.0608(9) Uani 1 1 d . . . . .
H7A H 0.6157 0.1132 0.1574 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4703(3) 0.2365(3) 0.19037(17) 0.0546(8) Uani 1 1 d . . . . .
C9 C 0.3649(4) 0.2188(4) 0.1421(2) 0.0696(10) Uani 1 1 d . . . . .
H9A H 0.3834 0.1621 0.1098 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2398(4) 0.2825(4) 0.1425(2) 0.0802(11) Uani 1 1 d . . . . .
H10A H 0.1714 0.2680 0.1118 0.096 Uiso 1 1 calc R U . . .
C11 C 0.2119(4) 0.3717(4) 0.1896(2) 0.0767(10) Uani 1 1 d . . . . .
H11A H 0.1255 0.4171 0.1887 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3085(3) 0.3924(4) 0.23606(19) 0.0623(9) Uani 1 1 d . . . . .
H12A H 0.2868 0.4519 0.2664 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4425(3) 0.3256(3) 0.23985(16) 0.0473(7) Uani 1 1 d . . . . .
C14 C 0.5477(3) 0.3435(3) 0.28691(15) 0.0433(7) Uani 1 1 d . . . . .
C15 C 0.5144(3) 0.4230(3) 0.34736(16) 0.0460(7) Uani 1 1 d . . . . .
H15A H 0.4153 0.4491 0.3464 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5495(3) 0.3494(3) 0.43187(16) 0.0486(7) Uani 1 1 d . . . . .
H16A H 0.4669 0.3372 0.4657 0.058 Uiso 1 1 calc R U . . .
H16B H 0.5966 0.2622 0.4350 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6429(3) 0.4421(3) 0.45331(17) 0.0463(7) Uani 1 1 d . . . . .
C18 C 0.7160(3) 0.4130(3) 0.52627(17) 0.0466(7) Uani 1 1 d . . . . .
C19 C 0.8137(3) 0.5032(3) 0.53595(18) 0.0578(8) Uani 1 1 d . . . . .
H19A H 0.8269 0.5822 0.4968 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8865(3) 0.4753(4) 0.6009(2) 0.0648(9) Uani 1 1 d . . . . .
H20A H 0.9500 0.5351 0.6056 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8689(3) 0.3563(3) 0.66260(19) 0.0565(8) Uani 1 1 d . . . . .
C22 C 0.9444(4) 0.3256(4) 0.7313(2) 0.0724(10) Uani 1 1 d . . . . .
H22A H 1.0081 0.3844 0.7374 0.087 Uiso 1 1 calc R U . . .
C23 C 0.9243(4) 0.2104(5) 0.7888(2) 0.0822(12) Uani 1 1 d . . . . .
H23A H 0.9744 0.1908 0.8339 0.099 Uiso 1 1 calc R U . . .
C24 C 0.8292(4) 0.1213(4) 0.7805(2) 0.0732(10) Uani 1 1 d . . . . .
H24A H 0.8164 0.0430 0.8203 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7555(4) 0.1475(3) 0.71557(19) 0.0630(9) Uani 1 1 d . . . . .
H25A H 0.6925 0.0869 0.7111 0.076 Uiso 1 1 calc R U . . .
C26 C 0.7728(3) 0.2655(3) 0.65423(17) 0.0509(7) Uani 1 1 d . . . . .
C27 C 0.6973(3) 0.2973(3) 0.58523(17) 0.0509(7) Uani 1 1 d . . . . .
H27A H 0.6334 0.2385 0.5796 0.061 Uiso 1 1 calc R U . . .
C28 C 0.5723(3) 0.6574(3) 0.27281(18) 0.0532(8) Uani 1 1 d . . . . .
C29 C 0.6454(4) 0.7797(3) 0.2738(2) 0.0760(11) Uani 1 1 d . . . . .
H29A H 0.6982 0.7603 0.3200 0.114 Uiso 1 1 calc R U . . .
H29B H 0.7060 0.8040 0.2283 0.114 Uiso 1 1 calc R U . . .
H29C H 0.5786 0.8529 0.2737 0.114 Uiso 1 1 calc R U . . .
C30 C 0.2296(8) 0.0889(7) 0.4419(6) 0.218(4) Uani 1 1 d . . . . .
H30A H 0.1699 0.0971 0.4854 0.327 Uiso 1 1 calc R U . . .
H30B H 0.2324 0.1748 0.4038 0.327 Uiso 1 1 calc R U . . .
H30C H 0.1952 0.0250 0.4186 0.327 Uiso 1 1 calc R U . . .
C31 C 0.3689(6) 0.0431(4) 0.4689(5) 0.1124(18) Uani 1 1 d . . . . .
C32 C 0.4831(7) 0.0197(4) 0.4236(3) 0.0932(13) Uani 1 1 d . . . . .
H32A H 0.4720 0.0335 0.3704 0.112 Uiso 1 1 calc R U . . .
C33 C 0.6085(7) -0.0216(4) 0.4513(4) 0.1047(15) Uani 1 1 d . . . . .
H33A H 0.6810 -0.0361 0.4176 0.126 Uiso 1 1 calc R U . . .
C34 C 0.7995(5) 0.9882(5) 0.0115(3) 0.1115(15) Uani 1 1 d . . . . .
H34A H 0.8379 1.0588 -0.0294 0.167 Uiso 1 1 calc R U . . .
H34B H 0.8211 0.9987 0.0614 0.167 Uiso 1 1 calc R U . . .
H34C H 0.8378 0.9026 0.0066 0.167 Uiso 1 1 calc R U . . .
C35 C 0.6440(4) 0.9954(4) 0.0050(2) 0.0738(10) Uani 1 1 d . . . . .
C36 C 0.5658(5) 0.9037(4) 0.0577(2) 0.0775(11) Uani 1 1 d . . . . .
H36A H 0.6093 0.8377 0.0971 0.093 Uiso 1 1 calc R U . . .
C37 C 0.5756(5) 1.0925(3) -0.0533(2) 0.0758(11) Uani 1 1 d . . . . .
H37A H 0.6260 1.1554 -0.0897 0.091 Uiso 1 1 calc R U . . .
N3 N 0.9554(4) 0.3178(4) 0.0118(2) 0.1078(13) Uani 1 1 d . . . . .
N4 N 0.8286(3) 0.5773(4) 0.1621(2) 0.0998(12) Uani 1 1 d . . . . .
C38 C 0.8704(4) 0.3835(4) 0.0322(2) 0.0741(10) Uani 1 1 d . . . . .
C39 C 0.7625(3) 0.4630(3) 0.05951(18) 0.0573(8) Uani 1 1 d . . . . .
C40 C 0.7984(3) 0.5248(4) 0.1170(2) 0.0695(10) Uani 1 1 d . . . . .
C41 C 0.6329(3) 0.4799(3) 0.03058(17) 0.0520(7) Uani 1 1 d . . . . .
C42 C 0.5244(3) 0.5574(3) 0.06060(18) 0.0576(8) Uani 1 1 d . . . . .
H42A H 0.5423 0.5941 0.1010 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3987(3) 0.5770(3) 0.03119(18) 0.0582(8) Uani 1 1 d . . . . .
H43A H 0.3307 0.6282 0.0509 0.070 Uiso 1 1 calc R U . . .


_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
O C28 1.222(3) . ?
N1 C28 1.364(4) . ?
N1 N2 1.384(3) . ?
N1 C15 1.487(4) . ?
C1 C14 1.414(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.436(4) . ?
N2 C17 1.284(4) . ?
C2 C3 1.353(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.413(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.338(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.433(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(4) . ?
C7 C8 1.381(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.427(4) . ?
C8 C13 1.442(4) . ?
C9 C10 1.340(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.411(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.351(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.425(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.412(4) . ?
C14 C15 1.532(4) . ?
C15 C16 1.534(4) . ?
C15 H15A 0.9800 . ?
C16 C17 1.505(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.463(4) . ?
C18 C27 1.376(4) . ?
C18 C19 1.430(4) . ?
C19 C20 1.342(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.422(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.412(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.361(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.348(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.412(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.414(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.502(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.464(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.380(7) . ?
C31 C33 1.403(7) 2_656 ?
C32 C33 1.336(6) . ?
C32 H32A 0.9300 . ?
C33 C31 1.403(7) 2_656 ?
C33 H33A 0.9300 . ?
C34 C35 1.517(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.378(5) . ?
C35 C37 1.392(5) . ?
C36 C37 1.378(5) 2_675 ?
C36 H36A 0.9300 . ?
C37 C36 1.378(5) 2_675 ?
C37 H37A 0.9300 . ?
N3 C38 1.139(5) . ?
N4 C40 1.147(4) . ?
C38 C39 1.430(5) . ?
C39 C41 1.369(4) . ?
C39 C40 1.419(5) . ?
C41 C43 1.440(4) 2_665 ?
C41 C42 1.444(4) . ?
C42 C43 1.336(4) . ?
C42 H42A 0.9300 . ?
C43 C41 1.440(4) 2_665 ?
C43 H43A 0.9300 . ?

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
C28 N1 N2 121.6(2) . . ?
C28 N1 C15 123.8(2) . . ?
N2 N1 C15 113.4(2) . . ?
C14 C1 C2 123.5(3) . . ?
C14 C1 C6 119.8(3) . . ?
C2 C1 C6 116.7(3) . . ?
C17 N2 N1 108.2(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2B 119.0 . . ?
C1 C2 H2B 119.0 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 C1 119.5(3) . . ?
C5 C6 C1 118.6(3) . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 C13 119.8(3) . . ?
C9 C8 C13 119.6(3) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 124.4(3) . . ?
C14 C13 C8 119.3(3) . . ?
C12 C13 C8 116.4(3) . . ?
C13 C14 C1 119.6(2) . . ?
C13 C14 C15 119.8(2) . . ?
C1 C14 C15 120.5(2) . . ?
N1 C15 C14 115.0(2) . . ?
N1 C15 C16 101.0(2) . . ?
C14 C15 C16 116.0(2) . . ?
N1 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C17 C16 C15 103.2(2) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N2 C17 C18 120.4(3) . . ?
N2 C17 C16 114.1(3) . . ?
C18 C17 C16 125.4(3) . . ?
C27 C18 C19 118.6(3) . . ?
C27 C18 C17 121.5(3) . . ?
C19 C18 C17 119.8(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 C20 122.3(3) . . ?
C26 C21 C20 118.6(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 122.8(3) . . ?
C25 C26 C21 118.5(3) . . ?
C27 C26 C21 118.7(3) . . ?
C18 C27 C26 121.7(3) . . ?
C18 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
O C28 N1 119.5(3) . . ?
O C28 C29 123.6(3) . . ?
N1 C28 C29 116.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 115.6(5) . 2_656 ?
C32 C31 C30 126.6(7) . . ?
C33 C31 C30 117.8(8) 2_656 . ?
C33 C32 C31 124.3(5) . . ?
C33 C32 H32A 117.9 . . ?
C31 C32 H32A 117.9 . . ?
C32 C33 C31 120.2(5) . 2_656 ?
C32 C33 H33A 119.9 . . ?
C31 C33 H33A 119.9 2_656 . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 117.9(4) . . ?
C36 C35 C34 120.1(4) . . ?
C37 C35 C34 122.1(4) . . ?
C37 C36 C35 121.4(4) 2_675 . ?
C37 C36 H36A 119.3 2_675 . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C35 120.7(4) 2_675 . ?
C36 C37 H37A 119.6 2_675 . ?
C35 C37 H37A 119.6 . . ?
N3 C38 C39 178.5(5) . . ?
C41 C39 C40 122.2(3) . . ?
C41 C39 C38 121.6(3) . . ?
C40 C39 C38 116.2(3) . . ?
N4 C40 C39 178.3(4) . . ?
C39 C41 C43 121.2(3) . 2_665 ?
C39 C41 C42 120.7(3) . . ?
C43 C41 C42 118.1(3) 2_665 . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C41 121.0(3) . 2_665 ?
C42 C43 H43A 119.5 . . ?
C41 C43 H43A 119.5 2_665 . ?

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
C28 N1 N2 C17 168.7(3) . . . . ?
C15 N1 N2 C17 0.8(3) . . . . ?
C14 C1 C2 C3 177.8(3) . . . . ?
C6 C1 C2 C3 -2.2(5) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C7 179.3(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C14 C1 C6 C7 2.5(4) . . . . ?
C2 C1 C6 C7 -177.6(3) . . . . ?
C14 C1 C6 C5 -177.4(3) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C1 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C6 C7 C8 C13 -1.0(5) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C7 C8 C13 C14 -0.8(4) . . . . ?
C9 C8 C13 C14 -179.4(3) . . . . ?
C7 C8 C13 C12 177.9(3) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C12 C13 C14 C1 -175.2(3) . . . . ?
C8 C13 C14 C1 3.4(4) . . . . ?
C12 C13 C14 C15 9.3(4) . . . . ?
C8 C13 C14 C15 -172.1(3) . . . . ?
C2 C1 C14 C13 175.8(3) . . . . ?
C6 C1 C14 C13 -4.3(4) . . . . ?
C2 C1 C14 C15 -8.7(4) . . . . ?
C6 C1 C14 C15 171.2(3) . . . . ?
C28 N1 C15 C14 66.9(3) . . . . ?
N2 N1 C15 C14 -125.4(2) . . . . ?
C28 N1 C15 C16 -167.4(3) . . . . ?
N2 N1 C15 C16 0.3(3) . . . . ?
C13 C14 C15 N1 -118.3(3) . . . . ?
C1 C14 C15 N1 66.2(3) . . . . ?
C13 C14 C15 C16 124.2(3) . . . . ?
C1 C14 C15 C16 -51.3(4) . . . . ?
N1 C15 C16 C17 -1.1(3) . . . . ?
C14 C15 C16 C17 124.0(3) . . . . ?
N1 N2 C17 C18 174.6(2) . . . . ?
N1 N2 C17 C16 -1.6(3) . . . . ?
C15 C16 C17 N2 1.7(3) . . . . ?
C15 C16 C17 C18 -174.2(2) . . . . ?
N2 C17 C18 C27 -180.0(3) . . . . ?
C16 C17 C18 C27 -4.2(4) . . . . ?
N2 C17 C18 C19 -2.7(4) . . . . ?
C16 C17 C18 C19 173.0(3) . . . . ?
C27 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C20 -176.9(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C22 -179.8(3) . . . . ?
C19 C20 C21 C26 0.6(5) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C27 -179.7(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C20 C21 C26 C25 180.0(3) . . . . ?
C22 C21 C26 C27 179.8(3) . . . . ?
C20 C21 C26 C27 -0.6(4) . . . . ?
C19 C18 C27 C26 -0.5(4) . . . . ?
C17 C18 C27 C26 176.8(3) . . . . ?
C25 C26 C27 C18 180.0(3) . . . . ?
C21 C26 C27 C18 0.6(4) . . . . ?
N2 N1 C28 O -172.8(3) . . . . ?
C15 N1 C28 O -6.2(4) . . . . ?
N2 N1 C28 C29 6.3(4) . . . . ?
C15 N1 C28 C29 173.0(3) . . . . ?
C33 C31 C32 C33 0.4(7) 2_656 . . . ?
C30 C31 C32 C33 179.7(5) . . . . ?
C31 C32 C33 C31 -0.4(7) . . . 2_656 ?
C37 C35 C36 C37 -0.2(6) . . . 2_675 ?
C34 C35 C36 C37 -179.9(3) . . . 2_675 ?
C36 C35 C37 C36 0.2(6) . . . 2_675 ?
C34 C35 C37 C36 179.9(3) . . . 2_675 ?
C40 C39 C41 C43 176.1(3) . . . 2_665 ?
C38 C39 C41 C43 -2.7(5) . . . 2_665 ?
C40 C39 C41 C42 -3.0(5) . . . . ?
C38 C39 C41 C42 178.1(3) . . . . ?
C39 C41 C42 C43 178.3(3) . . . . ?
C43 C41 C42 C43 -0.8(5) 2_665 . . . ?
C41 C42 C43 C41 0.9(5) . . . 2_665 ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.045

