# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_skar_payel_vc_0m
_database_code_depnum_ccdc_archive 'CCDC 1573628'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_audit_creation_date             2017-08-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 N6 O3'
_chemical_formula_sum            'C46 H28 N6 O3'
_chemical_formula_weight         712.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2077(11)
_cell_length_b                   17.214(3)
_cell_length_c                   18.628(3)
_cell_angle_alpha                116.909(8)
_cell_angle_beta                 91.456(9)
_cell_angle_gamma                101.060(9)
_cell_volume                     2006.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3002
_reflns_number_total             7371
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C7(H7), C8(H8), C34(H34), C13(H13), C18(H18), C17(H17),
 C3(H3), C28(H28), C40(H40), C29(H29), C25(H25), C24(H24), C21(H21), C22(H22),
 C44(H44), C2(H2A), C43(H43), C41(H41), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.7822(3) 0.17546(14) 0.72400(14) 0.0590(7) Uiso 1 1 d . . . . .
N3 N 0.4752(4) 0.14943(17) 0.76383(16) 0.0512(7) Uiso 1 1 d . . . . .
N1 N 0.9569(4) 0.2981(2) 0.86959(18) 0.0611(8) Uani 1 1 d . . . . .
O1 O -0.0317(4) 0.26475(19) 0.46338(16) 0.0897(9) Uani 1 1 d . . . . .
O2 O 0.6255(5) 0.06330(19) 0.43075(17) 0.0921(9) Uani 1 1 d . . . . .
N2 N 0.7258(4) 0.34246(18) 0.80439(17) 0.0602(8) Uani 1 1 d . . . . .
H2 H 0.7270 0.3082 0.8265 0.072 Uiso 1 1 calc R . . . .
N4 N 0.7355(4) 0.13615(18) 0.83238(17) 0.0590(8) Uiso 1 1 d . . . . .
C10 C 0.4295(5) 0.2549(2) 0.70831(19) 0.0452(9) Uani 1 1 d . . . . .
C27 C 0.3035(5) 0.2581(2) 0.6451(2) 0.0464(9) Uani 1 1 d . . . . .
C9 C 0.5897(5) 0.3271(2) 0.7453(2) 0.0480(9) Uani 1 1 d . . . . .
C11 C 0.3739(5) 0.1803(2) 0.72038(19) 0.0472(9) Uani 1 1 d . . . . .
C14 C 0.3581(5) 0.0771(2) 0.7688(2) 0.0521(9) Uani 1 1 d . . . . .
C35 C 0.3297(5) 0.2112(2) 0.5625(2) 0.0476(9) Uani 1 1 d . . . . .
C1 C 1.0355(5) 0.2422(2) 0.8867(2) 0.0535(9) Uani 1 1 d . . . . .
C5 C 1.0393(5) 0.4394(2) 0.8713(2) 0.0521(9) Uani 1 1 d . . . . .
C20 C 1.1718(5) 0.5251(2) 0.8915(2) 0.0530(9) Uani 1 1 d . . . . .
C6 C 0.8618(5) 0.4192(2) 0.8249(2) 0.0516(9) Uani 1 1 d . . . . .
C12 C 0.1888(5) 0.1235(2) 0.6987(2) 0.0523(9) Uani 1 1 d . . . . .
H12 H 0.0883 0.1266 0.6684 0.063 Uiso 1 1 calc R . . . .
C7 C 0.8013(5) 0.4577(2) 0.7782(2) 0.0586(10) Uani 1 1 d . . . . .
H7 H 0.8624 0.5116 0.7804 0.070 Uiso 1 1 calc R . . . .
C16 C 0.6240(5) 0.0645(2) 0.8392(2) 0.0549(10) Uani 1 1 d . . . . .
C8 C 0.6388(5) 0.4024(2) 0.7297(2) 0.0568(10) Uani 1 1 d . . . . .
H8 H 0.5703 0.4117 0.6925 0.068 Uiso 1 1 calc R . . . .
C23 C 1.4125(6) 0.6869(2) 0.9221(2) 0.0609(10) Uani 1 1 d . . . . .
C4 C 1.0895(5) 0.3756(2) 0.8907(2) 0.0552(10) Uani 1 1 d . . . . .
C34 C 0.4724(5) 0.1603(2) 0.5387(2) 0.0563(10) Uani 1 1 d . . . . .
H34 H 0.5519 0.1590 0.5780 0.068 Uiso 1 1 calc R . . . .
C19 C 0.9187(5) 0.1597(2) 0.8719(2) 0.0547(9) Uani 1 1 d . . . . .
C13 C 0.1790(5) 0.0641(2) 0.7283(2) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.0707 0.0215 0.7226 0.065 Uiso 1 1 calc R . . . .
C36 C 0.2149(5) 0.2144(2) 0.5018(2) 0.0553(9) Uani 1 1 d . . . . .
C39 C 0.3122(5) -0.0450(2) 0.8071(2) 0.0530(9) Uani 1 1 d . . . . .
C15 C 0.4329(5) 0.0335(2) 0.8053(2) 0.0528(9) Uani 1 1 d . . . . .
C18 C 0.9265(6) 0.0978(2) 0.9002(2) 0.0628(10) Uani 1 1 d . . . . .
H18 H 1.0332 0.0956 0.9277 0.075 Uiso 1 1 calc R . . . .
C17 C 0.7489(6) 0.0400(2) 0.8803(2) 0.0624(10) Uani 1 1 d . . . . .
H17 H 0.7173 -0.0074 0.8923 0.075 Uiso 1 1 calc R . . . .
C3 C 1.2590(5) 0.3682(3) 0.9251(2) 0.0631(10) Uani 1 1 d . . . . .
H3 H 1.3723 0.4117 0.9462 0.076 Uiso 1 1 calc R . . . .
C28 C 0.1658(5) 0.3048(2) 0.6643(2) 0.0588(10) Uani 1 1 d . . . . .
H28 H 0.1471 0.3347 0.7185 0.071 Uiso 1 1 calc R . . . .
C40 C 0.2106(5) -0.1165(2) 0.7357(2) 0.0664(11) Uani 1 1 d . . . . .
H40 H 0.2214 -0.1150 0.6867 0.080 Uiso 1 1 calc R . . . .
C30 C 0.0759(6) 0.2656(2) 0.5262(2) 0.0635(11) Uani 1 1 d . . . . .
C29 C 0.0506(5) 0.3101(2) 0.6061(2) 0.0663(11) Uani 1 1 d . . . . .
H29 H -0.0421 0.3434 0.6215 0.080 Uiso 1 1 calc R . . . .
C25 C 1.1145(6) 0.6051(3) 0.9290(2) 0.0698(11) Uani 1 1 d . . . . .
H25 H 0.9925 0.6049 0.9441 0.084 Uiso 1 1 calc R . . . .
C33 C 0.4930(6) 0.1137(3) 0.4588(3) 0.0715(11) Uani 1 1 d . . . . .
C42 C 0.0768(6) -0.1914(3) 0.8091(3) 0.0683(11) Uani 1 1 d . . . . .
C24 C 1.2342(6) 0.6844(2) 0.9442(2) 0.0677(11) Uani 1 1 d . . . . .
H24 H 1.1929 0.7373 0.9700 0.081 Uiso 1 1 calc R . . . .
C21 C 1.3555(6) 0.5287(2) 0.8725(2) 0.0666(11) Uani 1 1 d . . . . .
H21 H 1.3994 0.4763 0.8497 0.080 Uiso 1 1 calc R . . . .
C22 C 1.4775(5) 0.6087(3) 0.8862(2) 0.0738(12) Uani 1 1 d . . . . .
H22 H 1.6000 0.6096 0.8717 0.089 Uiso 1 1 calc R . . . .
C44 C 0.2897(6) -0.0479(2) 0.8790(2) 0.0720(12) Uani 1 1 d . . . . .
H44 H 0.3547 -0.0002 0.9273 0.086 Uiso 1 1 calc R . . . .
C2 C 1.2259(5) 0.2867(3) 0.9218(2) 0.0667(11) Uani 1 1 d . . . . .
H2A H 1.3134 0.2638 0.9395 0.080 Uiso 1 1 calc R . . . .
C43 C 0.1718(6) -0.1206(3) 0.8808(3) 0.0819(13) Uani 1 1 d . . . . .
H43 H 0.1569 -0.1216 0.9299 0.098 Uiso 1 1 calc R . . . .
C41 C 0.0951(6) -0.1890(3) 0.7366(3) 0.0735(12) Uani 1 1 d . . . . .
H41 H 0.0291 -0.2366 0.6885 0.088 Uiso 1 1 calc R . . . .
N5 N 1.6322(6) 0.8377(2) 0.9500(3) 0.1129(15) Uani 1 1 d . . . . .
C46 C 0.6763(6) 0.1538(3) 0.7658(3) 0.0825(13) Uiso 1 1 d . . . . .
C31 C 0.2420(6) 0.1651(3) 0.4201(2) 0.0765(12) Uani 1 1 d . . . . .
H31 H 0.1665 0.1666 0.3797 0.092 Uiso 1 1 calc R . . . .
C38 C 0.7544(6) 0.0620(3) 0.4891(3) 0.0852(13) Uani 1 1 d . . . . .
H38A H 0.8418 0.0259 0.4619 0.128 Uiso 1 1 calc GR . . . .
H38B H 0.6843 0.0373 0.5201 0.128 Uiso 1 1 calc GR . . . .
H38C H 0.8241 0.1219 0.5249 0.128 Uiso 1 1 calc GR . . . .
C32 C 0.3733(7) 0.1163(3) 0.3992(3) 0.0873(14) Uani 1 1 d . . . . .
H32 H 0.3861 0.0837 0.3447 0.105 Uiso 1 1 calc R . . . .
C26 C 1.5357(6) 0.7708(3) 0.9372(3) 0.0795(13) Uani 1 1 d . . . . .
C45 C -0.0427(7) -0.2678(3) 0.8099(3) 0.0913(15) Uani 1 1 d . . . . .
N6 N -0.1391(6) -0.3284(3) 0.8097(3) 0.1379(19) Uani 1 1 d . . . . .
C37 C -0.1719(7) 0.3171(3) 0.4845(3) 0.1075(17) Uani 1 1 d . . . . .
H37A H -0.2417 0.3086 0.4359 0.161 Uiso 1 1 calc GR . . . .
H37B H -0.1104 0.3791 0.5164 0.161 Uiso 1 1 calc GR . . . .
H37C H -0.2580 0.2987 0.5153 0.161 Uiso 1 1 calc GR . . . .


_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
O3 C46 1.230(4) . ?
N3 C11 1.407(4) . ?
N3 C14 1.406(4) . ?
N3 C46 1.436(5) . ?
N1 C1 1.351(4) . ?
N1 C4 1.366(4) . ?
O1 C30 1.380(4) . ?
O1 C37 1.427(4) . ?
O2 C33 1.367(4) . ?
O2 C38 1.423(4) . ?
N2 H2 0.8600 . ?
N2 C9 1.351(4) . ?
N2 C6 1.372(4) . ?
N4 C16 1.397(4) . ?
N4 C19 1.388(4) . ?
N4 C46 1.474(5) . ?
C10 C27 1.495(4) . ?
C10 C9 1.409(4) . ?
C10 C11 1.389(4) . ?
C27 C35 1.416(4) . ?
C27 C28 1.350(4) . ?
C9 C8 1.436(4) . ?
C11 C12 1.419(4) . ?
C14 C13 1.405(4) . ?
C14 C15 1.383(4) . ?
C35 C34 1.428(4) . ?
C35 C36 1.411(4) . ?
C1 C19 1.406(5) . ?
C1 C2 1.413(4) . ?
C5 C20 1.472(4) . ?
C5 C6 1.416(5) . ?
C5 C4 1.405(5) . ?
C20 C25 1.384(5) . ?
C20 C21 1.377(4) . ?
C6 C7 1.414(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(4) . ?
C16 C15 1.396(4) . ?
C16 C17 1.406(5) . ?
C8 H8 0.9300 . ?
C23 C24 1.357(5) . ?
C23 C22 1.386(5) . ?
C23 C26 1.443(5) . ?
C4 C3 1.418(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.363(5) . ?
C19 C18 1.395(5) . ?
C13 H13 0.9300 . ?
C36 C30 1.410(5) . ?
C36 C31 1.409(5) . ?
C39 C15 1.474(4) . ?
C39 C40 1.394(5) . ?
C39 C44 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.349(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(5) . ?
C30 C29 1.369(5) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.370(5) . ?
C33 C32 1.411(5) . ?
C42 C43 1.378(5) . ?
C42 C41 1.378(5) . ?
C42 C45 1.432(5) . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.387(5) . ?
C2 H2A 0.9300 . ?
C43 H43 0.9300 . ?
C41 H41 0.9300 . ?
N5 C26 1.141(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.334(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32 H32 0.9300 . ?
C45 N6 1.137(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N3 C46 124.3(3) . . ?
C14 N3 C11 110.8(3) . . ?
C14 N3 C46 117.7(3) . . ?
C1 N1 C4 109.6(3) . . ?
C30 O1 C37 117.2(3) . . ?
C33 O2 C38 117.7(3) . . ?
C9 N2 H2 124.0 . . ?
C9 N2 C6 112.0(3) . . ?
C6 N2 H2 124.0 . . ?
C16 N4 C46 118.3(3) . . ?
C19 N4 C16 111.0(3) . . ?
C19 N4 C46 126.6(3) . . ?
C9 C10 C27 115.1(3) . . ?
C11 C10 C27 115.2(3) . . ?
C11 C10 C9 129.6(3) . . ?
C35 C27 C10 119.2(3) . . ?
C28 C27 C10 122.1(3) . . ?
C28 C27 C35 118.7(3) . . ?
N2 C9 C10 128.2(3) . . ?
N2 C9 C8 105.1(3) . . ?
C10 C9 C8 126.7(3) . . ?
N3 C11 C12 104.1(3) . . ?
C10 C11 N3 129.4(3) . . ?
C10 C11 C12 126.2(3) . . ?
C13 C14 N3 105.4(3) . . ?
C15 C14 N3 120.2(3) . . ?
C15 C14 C13 134.4(3) . . ?
C27 C35 C34 121.1(3) . . ?
C36 C35 C27 120.3(3) . . ?
C36 C35 C34 118.6(3) . . ?
N1 C1 C19 118.2(3) . . ?
N1 C1 C2 107.4(3) . . ?
C19 C1 C2 134.3(4) . . ?
C6 C5 C20 117.6(3) . . ?
C4 C5 C20 122.3(3) . . ?
C4 C5 C6 120.0(3) . . ?
C25 C20 C5 121.0(3) . . ?
C21 C20 C5 121.5(3) . . ?
C21 C20 C25 117.4(3) . . ?
N2 C6 C5 122.5(3) . . ?
N2 C6 C7 105.9(3) . . ?
C7 C6 C5 130.4(3) . . ?
C11 C12 H12 124.8 . . ?
C13 C12 C11 110.4(3) . . ?
C13 C12 H12 124.8 . . ?
C6 C7 H7 125.9 . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 H7 125.9 . . ?
N4 C16 C17 104.9(3) . . ?
C15 C16 N4 119.0(3) . . ?
C15 C16 C17 136.0(3) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 C9 108.8(3) . . ?
C7 C8 H8 125.6 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 C26 120.3(4) . . ?
C22 C23 C26 119.9(4) . . ?
N1 C4 C5 118.1(3) . . ?
N1 C4 C3 107.1(3) . . ?
C5 C4 C3 134.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
N4 C19 C1 118.0(3) . . ?
N4 C19 C18 106.1(3) . . ?
C18 C19 C1 134.8(3) . . ?
C14 C13 H13 125.3 . . ?
C12 C13 C14 109.3(3) . . ?
C12 C13 H13 125.3 . . ?
C30 C36 C35 118.0(3) . . ?
C31 C36 C35 118.6(4) . . ?
C31 C36 C30 123.3(4) . . ?
C40 C39 C15 120.4(3) . . ?
C44 C39 C15 121.2(3) . . ?
C44 C39 C40 118.3(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C39 120.1(3) . . ?
C16 C15 C39 121.0(3) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 C19 108.7(3) . . ?
C17 C18 H18 125.7 . . ?
C16 C17 H17 125.4 . . ?
C18 C17 C16 109.2(3) . . ?
C18 C17 H17 125.4 . . ?
C4 C3 H3 126.2 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C27 C28 H28 118.7 . . ?
C27 C28 C29 122.6(3) . . ?
C29 C28 H28 118.7 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
O1 C30 C36 114.6(4) . . ?
C29 C30 O1 124.2(4) . . ?
C29 C30 C36 121.2(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.5 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
O2 C33 C32 116.0(4) . . ?
C34 C33 O2 124.4(4) . . ?
C34 C33 C32 119.7(4) . . ?
C43 C42 C45 119.8(4) . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 C45 119.8(4) . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C39 C44 H44 119.4 . . ?
C39 C44 C43 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2A 125.9 . . ?
C42 C43 C44 119.2(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
O3 C46 N3 126.0(4) . . ?
O3 C46 N4 126.2(4) . . ?
N3 C46 N4 107.5(3) . . ?
C36 C31 H31 119.2 . . ?
C32 C31 C36 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
N5 C26 C23 179.2(6) . . ?
N6 C45 C42 179.1(6) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C11 C12 C13 1.1(4) . . . . ?
N3 C14 C13 C12 1.6(4) . . . . ?
N3 C14 C15 C16 2.0(5) . . . . ?
N3 C14 C15 C39 -177.1(3) . . . . ?
N1 C1 C19 N4 7.0(5) . . . . ?
N1 C1 C19 C18 -158.8(4) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C4 C3 C2 1.7(4) . . . . ?
O1 C30 C29 C28 178.8(3) . . . . ?
O2 C33 C32 C31 -178.5(4) . . . . ?
N2 C9 C8 C7 1.2(4) . . . . ?
N2 C6 C7 C8 -2.4(4) . . . . ?
N4 C16 C15 C14 -2.4(5) . . . . ?
N4 C16 C15 C39 176.7(3) . . . . ?
N4 C16 C17 C18 2.4(4) . . . . ?
N4 C19 C18 C17 -2.1(4) . . . . ?
C10 C27 C35 C34 0.8(5) . . . . ?
C10 C27 C35 C36 -178.8(3) . . . . ?
C10 C27 C28 C29 178.3(3) . . . . ?
C10 C9 C8 C7 179.1(3) . . . . ?
C10 C11 C12 C13 -172.4(3) . . . . ?
C27 C10 C9 N2 179.2(3) . . . . ?
C27 C10 C9 C8 1.7(5) . . . . ?
C27 C10 C11 N3 167.9(3) . . . . ?
C27 C10 C11 C12 -20.3(5) . . . . ?
C27 C35 C34 C33 178.3(3) . . . . ?
C27 C35 C36 C30 0.3(5) . . . . ?
C27 C35 C36 C31 -178.4(3) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C9 N2 C6 C5 -165.5(3) . . . . ?
C9 N2 C6 C7 3.3(4) . . . . ?
C9 C10 C27 C35 95.0(4) . . . . ?
C9 C10 C27 C28 -84.4(4) . . . . ?
C9 C10 C11 N3 -10.3(6) . . . . ?
C9 C10 C11 C12 161.5(3) . . . . ?
C11 N3 C14 C13 -0.9(4) . . . . ?
C11 N3 C14 C15 176.5(3) . . . . ?
C11 N3 C46 O3 -8.3(6) . . . . ?
C11 N3 C46 N4 166.3(3) . . . . ?
C11 C10 C27 C35 -83.4(4) . . . . ?
C11 C10 C27 C28 97.1(4) . . . . ?
C11 C10 C9 N2 -2.6(6) . . . . ?
C11 C10 C9 C8 179.9(3) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C14 N3 C11 C10 173.1(3) . . . . ?
C14 N3 C11 C12 -0.1(3) . . . . ?
C14 N3 C46 O3 139.3(4) . . . . ?
C14 N3 C46 N4 -46.1(4) . . . . ?
C35 C27 C28 C29 -1.1(5) . . . . ?
C35 C34 C33 O2 -179.9(3) . . . . ?
C35 C34 C33 C32 0.5(6) . . . . ?
C35 C36 C30 O1 -179.4(3) . . . . ?
C35 C36 C30 C29 -0.8(5) . . . . ?
C35 C36 C31 C32 -0.4(6) . . . . ?
C1 N1 C4 C5 174.7(3) . . . . ?
C1 N1 C4 C3 -1.7(4) . . . . ?
C1 C19 C18 C17 165.0(4) . . . . ?
C5 C20 C25 C24 -176.7(3) . . . . ?
C5 C20 C21 C22 175.5(3) . . . . ?
C5 C6 C7 C8 165.2(4) . . . . ?
C5 C4 C3 C2 -174.0(4) . . . . ?
C20 C5 C6 N2 -178.3(3) . . . . ?
C20 C5 C6 C7 15.9(6) . . . . ?
C20 C5 C4 N1 179.9(3) . . . . ?
C20 C5 C4 C3 -4.8(6) . . . . ?
C20 C25 C24 C23 0.7(6) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C6 N2 C9 C10 179.3(3) . . . . ?
C6 N2 C9 C8 -2.8(4) . . . . ?
C6 C5 C20 C25 53.5(5) . . . . ?
C6 C5 C20 C21 -125.1(4) . . . . ?
C6 C5 C4 N1 -5.4(5) . . . . ?
C6 C5 C4 C3 169.9(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C16 N4 C19 C1 -166.0(3) . . . . ?
C16 N4 C19 C18 3.7(4) . . . . ?
C16 N4 C46 O3 -139.5(4) . . . . ?
C16 N4 C46 N3 45.9(4) . . . . ?
C4 N1 C1 C19 177.7(3) . . . . ?
C4 N1 C1 C2 1.2(4) . . . . ?
C4 C5 C20 C25 -131.7(4) . . . . ?
C4 C5 C20 C21 49.7(5) . . . . ?
C4 C5 C6 N2 6.7(5) . . . . ?
C4 C5 C6 C7 -159.1(4) . . . . ?
C4 C3 C2 C1 -1.0(4) . . . . ?
C34 C35 C36 C30 -179.3(3) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C33 C32 C31 1.1(7) . . . . ?
C19 N4 C16 C15 177.8(3) . . . . ?
C19 N4 C16 C17 -3.8(4) . . . . ?
C19 N4 C46 O3 15.7(6) . . . . ?
C19 N4 C46 N3 -158.9(3) . . . . ?
C19 C1 C2 C3 -175.8(4) . . . . ?
C19 C18 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
C13 C14 C15 C39 -0.6(6) . . . . ?
C36 C35 C34 C33 -2.0(5) . . . . ?
C36 C30 C29 C28 0.4(6) . . . . ?
C36 C31 C32 C33 -1.2(7) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C39 C44 C43 C42 0.5(6) . . . . ?
C15 C14 C13 C12 -175.3(4) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C15 C39 C40 C41 -178.7(3) . . . . ?
C15 C39 C44 C43 178.1(4) . . . . ?
C17 C16 C15 C14 179.8(4) . . . . ?
C17 C16 C15 C39 -1.1(7) . . . . ?
C28 C27 C35 C34 -179.7(3) . . . . ?
C28 C27 C35 C36 0.6(5) . . . . ?
C40 C39 C15 C14 52.1(5) . . . . ?
C40 C39 C15 C16 -127.0(4) . . . . ?
C40 C39 C44 C43 1.1(6) . . . . ?
C30 C36 C31 C32 -179.0(4) . . . . ?
C25 C20 C21 C22 -3.2(6) . . . . ?
C24 C23 C22 C21 1.1(6) . . . . ?
C21 C20 C25 C24 2.0(6) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C44 C39 C15 C14 -124.8(4) . . . . ?
C44 C39 C15 C16 56.1(5) . . . . ?
C44 C39 C40 C41 -1.7(6) . . . . ?
C2 C1 C19 N4 -177.6(4) . . . . ?
C2 C1 C19 C18 16.5(7) . . . . ?
C43 C42 C41 C40 1.1(6) . . . . ?
C41 C42 C43 C44 -1.6(6) . . . . ?
C46 N3 C11 C10 -37.4(5) . . . . ?
C46 N3 C11 C12 149.4(3) . . . . ?
C46 N3 C14 C13 -152.6(3) . . . . ?
C46 N3 C14 C15 24.8(5) . . . . ?
C46 N4 C16 C15 -23.3(5) . . . . ?
C46 N4 C16 C17 155.1(3) . . . . ?
C46 N4 C19 C1 37.4(5) . . . . ?
C46 N4 C19 C18 -153.0(3) . . . . ?
C31 C36 C30 O1 -0.7(5) . . . . ?
C31 C36 C30 C29 177.8(4) . . . . ?
C38 O2 C33 C34 -2.2(6) . . . . ?
C38 O2 C33 C32 177.4(4) . . . . ?
C26 C23 C24 C25 178.9(4) . . . . ?
C26 C23 C22 C21 179.9(4) . . . . ?
C45 C42 C43 C44 178.8(4) . . . . ?
C45 C42 C41 C40 -179.4(4) . . . . ?
C37 O1 C30 C36 -178.6(3) . . . . ?
C37 O1 C30 C29 2.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.973 0.500 0.500 374.5 67.8 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_skar_sk_tcc_d_0m
_database_code_depnum_ccdc_archive 'CCDC 1573629'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H21 N7 O'
_chemical_formula_sum            'C41 H21 N7 O'
_chemical_formula_weight         627.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7014(5)
_cell_length_b                   15.7670(9)
_cell_length_c                   17.5273(10)
_cell_angle_alpha                115.061(4)
_cell_angle_beta                 98.474(4)
_cell_angle_gamma                93.397(4)
_cell_volume                     1889.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    296.15(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.8723.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.844
_diffrn_reflns_theta_min         2.368
_diffrn_ambient_temperature      296.15(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             7236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), C00H(H00H), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C013(H013), C014(H014), C015(H015), C016(H016),
 C018(H018), C01C(H01C), C01D(H01D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.0361(3) 0.29606(16) 0.42291(15) 0.0629(7) Uiso 1 1 d . . . . .
N002 N -0.0212(4) 0.16570(19) 0.28473(18) 0.0569(7) Uiso 1 1 d . . . . .
N003 N 0.2708(4) 0.2364(2) 0.34998(17) 0.0565(8) Uani 1 1 d . . . . .
N004 N 0.1956(4) 0.2097(2) 0.51376(18) 0.0638(8) Uani 1 1 d . . . . .
H004 H 0.1473 0.1829 0.4602 0.077 Uiso 1 1 calc R . . . .
N005 N -0.0925(4) 0.1339(2) 0.41856(19) 0.0627(8) Uani 1 1 d . . . . .
C006 C 0.3448(4) 0.2746(2) 0.5477(2) 0.0522(9) Uani 1 1 d . . . . .
C007 C 0.3060(4) 0.2237(2) 0.2696(2) 0.0555(9) Uani 1 1 d . . . . .
C008 C 0.4169(4) 0.2882(2) 0.4151(2) 0.0509(8) Uani 1 1 d . . . . .
C009 C 0.4447(4) 0.3087(2) 0.5017(2) 0.0510(8) Uani 1 1 d . . . . .
C00A C 0.1739(5) 0.1814(3) 0.1965(2) 0.0558(9) Uani 1 1 d . . . . .
C00B C 0.0075(5) 0.1475(3) 0.2033(2) 0.0556(9) Uani 1 1 d . . . . .
C00C C -0.2240(4) 0.1104(2) 0.3508(2) 0.0550(9) Uani 1 1 d . . . . .
C00D C 0.6074(4) 0.3752(2) 0.5563(2) 0.0537(9) Uani 1 1 d . . . . .
C00E C -0.0964(4) 0.1267(2) 0.6291(2) 0.0552(9) Uani 1 1 d . . . . .
C00F C -0.1847(4) 0.1209(2) 0.2795(2) 0.0535(9) Uani 1 1 d . . . . .
C00G C 0.1326(5) 0.1927(3) 0.5755(2) 0.0559(9) Uani 1 1 d . . . . .
C00H C 0.2562(5) 0.2450(3) 0.6517(2) 0.0627(10) Uani 1 1 d . . . . .
H00H H 0.2517 0.2453 0.7046 0.075 Uiso 1 1 calc R . . . .
C00I C -0.1526(5) 0.1154(2) 0.4804(2) 0.0568(9) Uani 1 1 d . . . . .
C00J C 0.2070(5) 0.1795(3) 0.1142(2) 0.0607(9) Uani 1 1 d . . . . .
C00K C -0.0376(5) 0.1422(2) 0.5595(2) 0.0542(9) Uani 1 1 d . . . . .
C00L C 0.4789(5) 0.2689(3) 0.2858(2) 0.0634(10) Uani 1 1 d . . . . .
H00L H 0.5386 0.2720 0.2445 0.076 Uiso 1 1 calc R . . . .
C00M C -0.2046(5) 0.0971(3) 0.7618(2) 0.0624(10) Uani 1 1 d . . . . .
C00N C 0.3828(5) 0.2949(3) 0.6356(2) 0.0610(10) Uani 1 1 d . . . . .
H00N H 0.4790 0.3359 0.6757 0.073 Uiso 1 1 calc R . . . .
C00O C -0.2631(5) 0.0768(3) 0.1920(2) 0.0616(9) Uani 1 1 d . . . . .
H00O H -0.3756 0.0423 0.1689 0.074 Uiso 1 1 calc R . . . .
N00P N -0.3017(5) 0.0638(3) 0.8828(3) 0.0975(12) Uani 1 1 d . . . . .
C00Q C 0.5457(5) 0.3074(3) 0.3712(2) 0.0610(10) Uani 1 1 d . . . . .
H00Q H 0.6581 0.3412 0.3973 0.073 Uiso 1 1 calc R . . . .
C00R C -0.3328(5) 0.0736(3) 0.4466(3) 0.0675(11) Uani 1 1 d . . . . .
H00R H -0.4069 0.0519 0.4738 0.081 Uiso 1 1 calc R . . . .
C00S C 0.0068(5) 0.0863(3) 0.6733(3) 0.0678(10) Uani 1 1 d . . . . .
H00S H 0.1145 0.0687 0.6582 0.081 Uiso 1 1 calc R . . . .
C00T C -0.3770(5) 0.0710(3) 0.3680(3) 0.0679(11) Uani 1 1 d . . . . .
H00T H -0.4871 0.0478 0.3317 0.082 Uiso 1 1 calc R . . . .
C00U C -0.1447(5) 0.0933(3) 0.1458(2) 0.0633(10) Uani 1 1 d . . . . .
H00U H -0.1640 0.0718 0.0866 0.076 Uiso 1 1 calc R . . . .
C00V C 0.3589(5) 0.1484(3) 0.0835(2) 0.0757(12) Uani 1 1 d . . . . .
H00V H 0.4367 0.1241 0.1125 0.091 Uiso 1 1 calc R . . . .
C00W C 0.0913(5) 0.2127(3) 0.0688(3) 0.0736(11) Uani 1 1 d . . . . .
H00W H -0.0130 0.2319 0.0874 0.088 Uiso 1 1 calc R . . . .
C00X C -0.0463(5) 0.0720(3) 0.7385(3) 0.0710(11) Uani 1 1 d . . . . .
H00X H 0.0254 0.0450 0.7671 0.085 Uiso 1 1 calc R . . . .
C00Y C -0.2576(5) 0.1510(3) 0.6534(3) 0.0749(12) Uani 1 1 d . . . . .
H00Y H -0.3302 0.1772 0.6243 0.090 Uiso 1 1 calc R . . . .
C00Z C 0.2840(5) 0.1899(3) -0.0314(2) 0.0764(12) Uani 1 1 d . . . . .
C010 C -0.2591(5) 0.0789(3) 0.8296(3) 0.0719(11) Uani 1 1 d . . . . .
C011 C 0.9062(5) 0.5044(3) 0.6567(3) 0.0785(12) Uani 1 1 d . . . . .
C012 C 0.0874(5) 0.2393(3) 0.3576(3) 0.0714(11) Uiso 1 1 d . . . . .
C013 C 0.3958(5) 0.1528(3) 0.0114(3) 0.0789(12) Uani 1 1 d . . . . .
H013 H 0.4971 0.1306 -0.0089 0.095 Uiso 1 1 calc R . . . .
C014 C -0.3125(5) 0.1374(3) 0.7188(3) 0.0781(12) Uani 1 1 d . . . . .
H014 H -0.4200 0.1549 0.7342 0.094 Uiso 1 1 calc R . . . .
C015 C 0.1281(6) 0.2177(3) -0.0028(3) 0.0833(13) Uani 1 1 d . . . . .
H015 H 0.0484 0.2399 -0.0330 0.100 Uiso 1 1 calc R . . . .
C016 C 0.7698(6) 0.3509(3) 0.5619(4) 0.1028(17) Uani 1 1 d . . . . .
H016 H 0.7841 0.2882 0.5304 0.123 Uiso 1 1 calc R . . . .
N017 N 0.3617(6) 0.2061(4) -0.1637(3) 0.135(2) Uani 1 1 d . . . . .
C018 C 0.9157(6) 0.4139(4) 0.6116(4) 0.1120(19) Uani 1 1 d . . . . .
H018 H 1.0254 0.3924 0.6138 0.134 Uiso 1 1 calc R . . . .
C019 C 0.3270(6) 0.1981(4) -0.1053(3) 0.0962(15) Uani 1 1 d . . . . .
C01A C 1.0567(7) 0.5729(4) 0.7086(4) 0.1046(16) Uani 1 1 d . . . . .
N01B N 1.1729(7) 0.6289(4) 0.7505(4) 0.153(2) Uani 1 1 d . . . . .
C01C C 0.5942(7) 0.4676(4) 0.6077(5) 0.157(3) Uani 1 1 d . . . . .
H01C H 0.4829 0.4876 0.6077 0.188 Uiso 1 1 calc R . . . .
C01D C 0.7378(8) 0.5310(4) 0.6585(5) 0.179(4) Uani 1 1 d . . . . .
H01D H 0.7234 0.5924 0.6946 0.215 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C012 1.254(4) . ?
N002 C00B 1.387(4) . ?
N002 C00F 1.378(4) . ?
N002 C012 1.412(5) . ?
N003 C007 1.406(4) . ?
N003 C008 1.400(4) . ?
N003 C012 1.440(5) . ?
N004 H004 0.8600 . ?
N004 C006 1.366(4) . ?
N004 C00G 1.364(4) . ?
N005 C00C 1.341(4) . ?
N005 C00I 1.369(4) . ?
C006 C009 1.426(4) . ?
C006 C00N 1.414(5) . ?
C007 C00A 1.391(5) . ?
C007 C00L 1.403(5) . ?
C008 C009 1.390(5) . ?
C008 C00Q 1.434(4) . ?
C009 C00D 1.492(5) . ?
C00A C00B 1.399(5) . ?
C00A C00J 1.491(4) . ?
C00B C00U 1.386(5) . ?
C00C C00F 1.401(4) . ?
C00C C00T 1.429(5) . ?
C00D C016 1.331(5) . ?
C00D C01C 1.370(6) . ?
C00E C00K 1.468(4) . ?
C00E C00S 1.391(5) . ?
C00E C00Y 1.394(5) . ?
C00F C00O 1.405(5) . ?
C00G C00H 1.404(5) . ?
C00G C00K 1.418(5) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.353(5) . ?
C00I C00K 1.407(5) . ?
C00I C00R 1.424(5) . ?
C00J C00V 1.389(5) . ?
C00J C00W 1.378(5) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.355(5) . ?
C00M C00X 1.370(5) . ?
C00M C010 1.447(5) . ?
C00M C014 1.396(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00U 1.387(5) . ?
N00P C010 1.141(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.351(5) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.367(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C013 1.364(5) . ?
C00W H00W 0.9300 . ?
C00W C015 1.359(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.369(5) . ?
C00Z C013 1.374(6) . ?
C00Z C015 1.393(5) . ?
C00Z C019 1.438(6) . ?
C011 C018 1.319(6) . ?
C011 C01A 1.430(6) . ?
C011 C01D 1.387(7) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.362(6) . ?
N017 C019 1.149(5) . ?
C018 H018 0.9300 . ?
C01A N01B 1.133(6) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.357(7) . ?
C01D H01D 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
C00B N002 C012 120.1(3) . . ?
C00F N002 C00B 110.1(3) . . ?
C00F N002 C012 127.8(3) . . ?
C007 N003 C012 115.1(3) . . ?
C008 N003 C007 110.7(3) . . ?
C008 N003 C012 126.1(3) . . ?
C006 N004 H004 124.3 . . ?
C00G N004 H004 124.3 . . ?
C00G N004 C006 111.5(3) . . ?
C00C N005 C00I 110.1(3) . . ?
N004 C006 C009 126.4(3) . . ?
N004 C006 C00N 105.2(3) . . ?
C00N C006 C009 128.3(3) . . ?
C00A C007 N003 120.6(3) . . ?
C00A C007 C00L 133.3(3) . . ?
C00L C007 N003 105.8(3) . . ?
N003 C008 C00Q 104.3(3) . . ?
C009 C008 N003 129.4(3) . . ?
C009 C008 C00Q 125.9(3) . . ?
C006 C009 C00D 113.5(3) . . ?
C008 C009 C006 130.6(3) . . ?
C008 C009 C00D 115.9(3) . . ?
C007 C00A C00B 119.1(3) . . ?
C007 C00A C00J 119.7(3) . . ?
C00B C00A C00J 121.1(3) . . ?
N002 C00B C00A 117.5(3) . . ?
N002 C00B C00U 107.0(3) . . ?
C00U C00B C00A 135.4(3) . . ?
N005 C00C C00F 118.1(3) . . ?
N005 C00C C00T 107.5(3) . . ?
C00F C00C C00T 134.1(3) . . ?
C016 C00D C009 124.6(3) . . ?
C016 C00D C01C 115.5(4) . . ?
C01C C00D C009 119.9(3) . . ?
C00S C00E C00K 121.1(3) . . ?
C00S C00E C00Y 117.1(3) . . ?
C00Y C00E C00K 121.8(3) . . ?
N002 C00F C00C 119.6(3) . . ?
N002 C00F C00O 106.0(3) . . ?
C00C C00F C00O 132.7(3) . . ?
N004 C00G C00H 105.8(3) . . ?
N004 C00G C00K 121.9(3) . . ?
C00H C00G C00K 131.7(3) . . ?
C00G C00H H00H 125.7 . . ?
C00N C00H C00G 108.6(3) . . ?
C00N C00H H00H 125.7 . . ?
N005 C00I C00K 118.7(3) . . ?
N005 C00I C00R 106.7(3) . . ?
C00K C00I C00R 134.5(3) . . ?
C00V C00J C00A 120.8(3) . . ?
C00W C00J C00A 120.6(3) . . ?
C00W C00J C00V 118.5(3) . . ?
C00G C00K C00E 118.9(3) . . ?
C00I C00K C00E 121.1(3) . . ?
C00I C00K C00G 119.8(3) . . ?
C007 C00L H00L 125.3 . . ?
C00Q C00L C007 109.4(3) . . ?
C00Q C00L H00L 125.3 . . ?
C00X C00M C010 119.0(4) . . ?
C00X C00M C014 119.9(3) . . ?
C014 C00M C010 121.1(3) . . ?
C006 C00N H00N 125.6 . . ?
C00H C00N C006 108.8(3) . . ?
C00H C00N H00N 125.6 . . ?
C00F C00O H00O 125.7 . . ?
C00U C00O C00F 108.7(3) . . ?
C00U C00O H00O 125.7 . . ?
C008 C00Q H00Q 125.1 . . ?
C00L C00Q C008 109.8(3) . . ?
C00L C00Q H00Q 125.1 . . ?
C00I C00R H00R 126.0 . . ?
C00T C00R C00I 108.0(3) . . ?
C00T C00R H00R 126.0 . . ?
C00E C00S H00S 119.2 . . ?
C00X C00S C00E 121.6(3) . . ?
C00X C00S H00S 119.2 . . ?
C00C C00T H00T 126.2 . . ?
C00R C00T C00C 107.6(3) . . ?
C00R C00T H00T 126.2 . . ?
C00B C00U C00O 108.1(3) . . ?
C00B C00U H00U 125.9 . . ?
C00O C00U H00U 125.9 . . ?
C00J C00V H00V 119.5 . . ?
C013 C00V C00J 121.0(4) . . ?
C013 C00V H00V 119.5 . . ?
C00J C00W H00W 119.7 . . ?
C015 C00W C00J 120.7(4) . . ?
C015 C00W H00W 119.7 . . ?
C00M C00X H00X 119.8 . . ?
C00S C00X C00M 120.3(4) . . ?
C00S C00X H00X 119.8 . . ?
C00E C00Y H00Y 118.9 . . ?
C014 C00Y C00E 122.1(4) . . ?
C014 C00Y H00Y 118.9 . . ?
C013 C00Z C015 118.9(3) . . ?
C013 C00Z C019 120.1(4) . . ?
C015 C00Z C019 121.0(4) . . ?
N00P C010 C00M 179.5(5) . . ?
C018 C011 C01A 123.7(4) . . ?
C018 C011 C01D 116.7(4) . . ?
C01D C011 C01A 119.4(5) . . ?
O001 C012 N002 125.9(3) . . ?
O001 C012 N003 123.7(4) . . ?
N002 C012 N003 110.2(3) . . ?
C00V C013 C00Z 120.2(4) . . ?
C00V C013 H013 119.9 . . ?
C00Z C013 H013 119.9 . . ?
C00M C014 H014 120.5 . . ?
C00Y C014 C00M 119.0(3) . . ?
C00Y C014 H014 120.5 . . ?
C00W C015 C00Z 120.6(4) . . ?
C00W C015 H015 119.7 . . ?
C00Z C015 H015 119.7 . . ?
C00D C016 H016 118.5 . . ?
C00D C016 C018 123.0(4) . . ?
C018 C016 H016 118.5 . . ?
C011 C018 C016 122.0(4) . . ?
C011 C018 H018 119.0 . . ?
C016 C018 H018 119.0 . . ?
N017 C019 C00Z 179.0(6) . . ?
N01B C01A C011 178.1(6) . . ?
C00D C01C H01C 118.9 . . ?
C01D C01C C00D 122.2(5) . . ?
C01D C01C H01C 118.9 . . ?
C011 C01D H01D 119.9 . . ?
C01C C01D C011 120.1(5) . . ?
C01C C01D H01D 119.9 . . ?

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
N002 C00B C00U C00O -1.4(4) . . . . ?
N002 C00F C00O C00U 1.6(4) . . . . ?
N003 C007 C00A C00B -3.0(5) . . . . ?
N003 C007 C00A C00J 172.3(3) . . . . ?
N003 C007 C00L C00Q -0.2(4) . . . . ?
N003 C008 C009 C006 8.5(6) . . . . ?
N003 C008 C009 C00D -173.4(3) . . . . ?
N003 C008 C00Q C00L -0.2(4) . . . . ?
N004 C006 C009 C008 1.7(6) . . . . ?
N004 C006 C009 C00D -176.6(3) . . . . ?
N004 C006 C00N C00H -1.6(4) . . . . ?
N004 C00G C00H C00N 3.1(4) . . . . ?
N004 C00G C00K C00E 180.0(3) . . . . ?
N004 C00G C00K C00I -5.6(5) . . . . ?
N005 C00C C00F N002 -8.2(5) . . . . ?
N005 C00C C00F C00O 155.0(4) . . . . ?
N005 C00C C00T C00R 1.0(4) . . . . ?
N005 C00I C00K C00E 178.2(3) . . . . ?
N005 C00I C00K C00G 4.0(5) . . . . ?
N005 C00I C00R C00T -2.0(4) . . . . ?
C006 N004 C00G C00H -4.2(4) . . . . ?
C006 N004 C00G C00K 167.9(3) . . . . ?
C006 C009 C00D C016 98.4(5) . . . . ?
C006 C009 C00D C01C -79.1(5) . . . . ?
C007 N003 C008 C009 -173.2(3) . . . . ?
C007 N003 C008 C00Q 0.1(3) . . . . ?
C007 N003 C012 O001 -138.8(4) . . . . ?
C007 N003 C012 N002 45.5(4) . . . . ?
C007 C00A C00B N002 5.5(5) . . . . ?
C007 C00A C00B C00U -170.8(4) . . . . ?
C007 C00A C00J C00V 50.0(5) . . . . ?
C007 C00A C00J C00W -126.9(4) . . . . ?
C007 C00L C00Q C008 0.3(4) . . . . ?
C008 N003 C007 C00A -174.3(3) . . . . ?
C008 N003 C007 C00L 0.1(4) . . . . ?
C008 N003 C012 O001 6.7(6) . . . . ?
C008 N003 C012 N002 -169.1(3) . . . . ?
C008 C009 C00D C016 -80.1(5) . . . . ?
C008 C009 C00D C01C 102.4(5) . . . . ?
C009 C006 C00N C00H -177.9(3) . . . . ?
C009 C008 C00Q C00L 173.4(3) . . . . ?
C009 C00D C016 C018 179.1(4) . . . . ?
C009 C00D C01C C01D -179.9(6) . . . . ?
C00A C007 C00L C00Q 173.1(4) . . . . ?
C00A C00B C00U C00O 175.2(4) . . . . ?
C00A C00J C00V C013 -175.3(4) . . . . ?
C00A C00J C00W C015 175.0(4) . . . . ?
C00B N002 C00F C00C 164.7(3) . . . . ?
C00B N002 C00F C00O -2.5(4) . . . . ?
C00B N002 C012 O001 139.3(4) . . . . ?
C00B N002 C012 N003 -45.1(4) . . . . ?
C00B C00A C00J C00V -134.7(4) . . . . ?
C00B C00A C00J C00W 48.3(5) . . . . ?
C00C N005 C00I C00K -175.1(3) . . . . ?
C00C N005 C00I C00R 2.6(4) . . . . ?
C00C C00F C00O C00U -163.2(4) . . . . ?
C00D C016 C018 C011 -1.4(9) . . . . ?
C00D C01C C01D C011 3.1(12) . . . . ?
C00E C00S C00X C00M 0.2(6) . . . . ?
C00E C00Y C014 C00M -0.7(6) . . . . ?
C00F N002 C00B C00A -174.8(3) . . . . ?
C00F N002 C00B C00U 2.5(4) . . . . ?
C00F N002 C012 O001 -23.1(6) . . . . ?
C00F N002 C012 N003 152.6(3) . . . . ?
C00F C00C C00T C00R 175.1(4) . . . . ?
C00F C00O C00U C00B -0.1(4) . . . . ?
C00G N004 C006 C009 -179.9(3) . . . . ?
C00G N004 C006 C00N 3.7(4) . . . . ?
C00G C00H C00N C006 -0.9(4) . . . . ?
C00H C00G C00K C00E -10.2(6) . . . . ?
C00H C00G C00K C00I 164.2(4) . . . . ?
C00I N005 C00C C00F -177.5(3) . . . . ?
C00I N005 C00C C00T -2.2(4) . . . . ?
C00I C00R C00T C00C 0.6(4) . . . . ?
C00J C00A C00B N002 -169.7(3) . . . . ?
C00J C00A C00B C00U 14.0(6) . . . . ?
C00J C00V C013 C00Z 1.2(7) . . . . ?
C00J C00W C015 C00Z -0.4(7) . . . . ?
C00K C00E C00S C00X 179.7(3) . . . . ?
C00K C00E C00Y C014 -179.4(4) . . . . ?
C00K C00G C00H C00N -167.9(4) . . . . ?
C00K C00I C00R C00T 175.2(4) . . . . ?
C00L C007 C00A C00B -175.5(4) . . . . ?
C00L C007 C00A C00J -0.2(6) . . . . ?
C00N C006 C009 C008 177.2(3) . . . . ?
C00N C006 C009 C00D -1.0(5) . . . . ?
C00Q C008 C009 C006 -163.5(3) . . . . ?
C00Q C008 C009 C00D 14.7(5) . . . . ?
C00R C00I C00K C00E 1.3(6) . . . . ?
C00R C00I C00K C00G -173.0(4) . . . . ?
C00S C00E C00K C00G -53.0(5) . . . . ?
C00S C00E C00K C00I 132.6(4) . . . . ?
C00S C00E C00Y C014 1.0(6) . . . . ?
C00T C00C C00F N002 178.2(4) . . . . ?
C00T C00C C00F C00O -18.7(7) . . . . ?
C00V C00J C00W C015 -2.1(6) . . . . ?
C00W C00J C00V C013 1.7(6) . . . . ?
C00X C00M C014 C00Y 0.1(6) . . . . ?
C00Y C00E C00K C00G 127.3(4) . . . . ?
C00Y C00E C00K C00I -47.0(5) . . . . ?
C00Y C00E C00S C00X -0.7(6) . . . . ?
C010 C00M C00X C00S 178.5(4) . . . . ?
C010 C00M C014 C00Y -178.2(4) . . . . ?
C012 N002 C00B C00A 20.0(5) . . . . ?
C012 N002 C00B C00U -162.7(3) . . . . ?
C012 N002 C00F C00C -31.5(5) . . . . ?
C012 N002 C00F C00O 161.3(3) . . . . ?
C012 N003 C007 C00A -23.7(4) . . . . ?
C012 N003 C007 C00L 150.7(3) . . . . ?
C012 N003 C008 C009 40.2(5) . . . . ?
C012 N003 C008 C00Q -146.6(3) . . . . ?
C013 C00Z C015 C00W 3.3(7) . . . . ?
C014 C00M C00X C00S 0.1(6) . . . . ?
C015 C00Z C013 C00V -3.6(7) . . . . ?
C016 C00D C01C C01D 2.3(10) . . . . ?
C018 C011 C01D C01C -7.4(11) . . . . ?
C019 C00Z C013 C00V 177.4(4) . . . . ?
C019 C00Z C015 C00W -177.8(4) . . . . ?
C01A C011 C018 C016 -179.0(5) . . . . ?
C01A C011 C01D C01C 177.9(6) . . . . ?
C01C C00D C016 C018 -3.2(8) . . . . ?
C01D C011 C018 C016 6.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.140 0.500 1.000 441.3 101.1 ?
2 0.000 0.500 0.500 33.4 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sk_ncd
_database_code_depnum_ccdc_archive 'CCDC 1573630'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_audit_creation_date             2017-08-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H21 N7 O7'
_chemical_formula_sum            'C38 H21 N7 O7'
_chemical_formula_weight         687.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1335(8)
_cell_length_b                   16.7689(8)
_cell_length_c                   13.7048(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.276(2)
_cell_angle_gamma                90
_cell_volume                     3455.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9014.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.090
_diffrn_reflns_theta_min         1.819
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3212
_reflns_number_total             6826
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C21(H21), C8(H8), C7(H7), C27(H27), C22(H22), C3(H3), C36(H36),
 C17(H17), C2(H2A), C18(H18), C25(H25), C31(H31), C12(H12), C33(H33), C34(H34),
 C28(H28), C13(H13), C24(H24), C37(H37), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.30618(15) 0.68007(13) 0.62456(17) 0.0550(6) Uani 1 1 d . . . . .
N2 N 0.25342(17) 0.76322(13) 0.44568(19) 0.0461(7) Uani 1 1 d . . . . .
H2 H 0.2206 0.7368 0.4716 0.055 Uiso 1 1 calc R . . . .
N1 N 0.16242(18) 0.77745(15) 0.5557(2) 0.0498(7) Uani 1 1 d . . . . .
N4 N 0.17087(17) 0.62143(14) 0.6132(2) 0.0481(7) Uani 1 1 d . . . . .
N3 N 0.24530(18) 0.57783(14) 0.5062(2) 0.0483(7) Uani 1 1 d . . . . .
N7 N 0.1093(3) 0.15458(19) 0.6509(2) 0.0669(9) Uani 1 1 d . . . . .
O6 O 0.0342(2) 0.13272(16) 0.6354(2) 0.0914(9) Uani 1 1 d . . . . .
O5 O 0.1749(2) 0.11106(16) 0.6802(2) 0.0939(10) Uani 1 1 d . . . . .
C6 C 0.2529(2) 0.84507(17) 0.4375(2) 0.0441(8) Uani 1 1 d . . . . .
C9 C 0.3119(2) 0.72917(17) 0.4078(2) 0.0422(7) Uani 1 1 d . . . . .
N5 N 0.1823(3) 1.22589(19) 0.3941(3) 0.0776(10) Uani 1 1 d . . . . .
O1 O 0.1096(3) 1.25734(16) 0.3637(2) 0.1020(11) Uani 1 1 d . . . . .
C11 C 0.2941(2) 0.58101(17) 0.4394(2) 0.0457(8) Uani 1 1 d . . . . .
C26 C 0.3900(2) 0.62480(16) 0.3481(2) 0.0441(8) Uani 1 1 d . . . . .
C10 C 0.3289(2) 0.64690(17) 0.4042(2) 0.0427(7) Uani 1 1 d . . . . .
C5 C 0.2061(2) 0.89381(17) 0.4839(2) 0.0430(7) Uani 1 1 d . . . . .
C4 C 0.1647(2) 0.85886(17) 0.5479(2) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.2502(3) 1.26121(16) 0.4022(3) 0.1133(12) Uani 1 1 d . . . . .
N6 N 0.5585(3) 0.5486(2) 0.1910(4) 0.0874(11) Uani 1 1 d . . . . .
C19 C 0.1334(2) 0.67660(18) 0.6600(2) 0.0483(8) Uani 1 1 d . . . . .
C20 C 0.2018(2) 0.98045(16) 0.4668(2) 0.0430(8) Uani 1 1 d . . . . .
C21 C 0.1209(2) 1.02010(18) 0.4378(2) 0.0511(8) Uani 1 1 d . . . . .
H21 H 0.0702 0.9917 0.4337 0.061 Uiso 1 1 calc R . . . .
C16 C 0.1408(2) 0.54523(18) 0.6246(3) 0.0504(8) Uani 1 1 d . . . . .
C8 C 0.3481(2) 0.79357(18) 0.3689(2) 0.0484(8) Uani 1 1 d . . . . .
H8 H 0.3902 0.7887 0.3375 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3123(2) 0.86282(19) 0.3844(2) 0.0521(9) Uani 1 1 d . . . . .
H7 H 0.3241 0.9132 0.3642 0.063 Uiso 1 1 calc R . . . .
C32 C 0.1495(2) 0.39665(19) 0.5929(3) 0.0516(8) Uani 1 1 d . . . . .
C27 C 0.3703(2) 0.6438(2) 0.2443(2) 0.0544(9) Uani 1 1 d . . . . .
H27 H 0.3196 0.6736 0.2091 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2138(2) 0.50000(18) 0.5093(3) 0.0541(9) Uani 1 1 d . . . . .
C1 C 0.1361(2) 0.75912(19) 0.6365(2) 0.0500(8) Uani 1 1 d . . . A 1
C22 C 0.1138(2) 1.10005(19) 0.4150(3) 0.0579(9) Uani 1 1 d . . . . .
H22 H 0.0592 1.1259 0.3957 0.069 Uiso 1 1 calc R . . . .
C15 C 0.1668(2) 0.48205(19) 0.5743(3) 0.0560(9) Uani 1 1 d . . . . .
C3 C 0.1342(2) 0.8923(2) 0.6264(2) 0.0532(9) Uani 1 1 d . . . . .
H3 H 0.1277 0.9462 0.6379 0.064 Uiso 1 1 calc R . . . .
C35 C 0.1231(3) 0.23969(19) 0.6315(2) 0.0530(9) Uani 1 1 d . . . . .
C36 C 0.0519(3) 0.2901(2) 0.5990(3) 0.0612(10) Uani 1 1 d . . . . .
H36 H -0.0048 0.2719 0.5901 0.073 Uiso 1 1 calc R . . . .
C38 C 0.2465(3) 0.6326(2) 0.5870(3) 0.0562(9) Uani 1 1 d . . . . .
O4 O 0.6265(2) 0.5129(2) 0.2414(3) 0.1223(13) Uani 1 1 d . . . . .
C17 C 0.0881(2) 0.5531(2) 0.6845(3) 0.0587(9) Uani 1 1 d . . . . .
H17 H 0.0609 0.5117 0.7068 0.070 Uiso 1 1 calc R . . . .
C23 C 0.1893(3) 1.14082(18) 0.4216(3) 0.0553(9) Uani 1 1 d . . . . .
C29 C 0.5002(2) 0.5769(2) 0.2452(3) 0.0577(9) Uani 1 1 d . . . . .
C2 C 0.1172(2) 0.8310(2) 0.6797(3) 0.0588(9) Uani 1 1 d . . . . .
H2A H 0.0967 0.8349 0.7347 0.071 Uiso 1 1 calc R . . A .
C18 C 0.0830(2) 0.6331(2) 0.7053(3) 0.0589(9) Uani 1 1 d . . . . .
H18 H 0.0510 0.6546 0.7435 0.071 Uiso 1 1 calc R . . . .
C25 C 0.2768(2) 1.02458(18) 0.4756(3) 0.0574(9) Uani 1 1 d . . . . .
H25 H 0.3322 0.9999 0.4989 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4686(2) 0.5836(2) 0.4003(3) 0.0634(10) Uani 1 1 d . . . . .
H31 H 0.4840 0.5722 0.4711 0.076 Uiso 1 1 calc R . . . .
O3 O 0.5348(2) 0.5626(2) 0.0981(3) 0.1310(14) Uani 1 1 d . . . . .
C12 C 0.2902(2) 0.50200(19) 0.4011(3) 0.0600(10) Uani 1 1 d . . . . .
H12 H 0.3161 0.4849 0.3542 0.072 Uiso 1 1 calc R . . . .
C33 C 0.2193(2) 0.3441(2) 0.6257(3) 0.0622(10) Uani 1 1 d . . . . .
H33 H 0.2761 0.3620 0.6344 0.075 Uiso 1 1 calc R . . . .
C34 C 0.2072(3) 0.2645(2) 0.6464(3) 0.0635(10) Uani 1 1 d . . . . .
H34 H 0.2550 0.2294 0.6697 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4247(2) 0.6191(2) 0.1909(3) 0.0639(10) Uani 1 1 d . . . . .
H28 H 0.4102 0.6310 0.1203 0.077 Uiso 1 1 calc R . . . .
C13 C 0.2429(3) 0.4547(2) 0.4433(3) 0.0651(10) Uani 1 1 d . . . . .
H13 H 0.2319 0.4006 0.4299 0.078 Uiso 1 1 calc R . . . .
C24 C 0.2706(3) 1.10472(19) 0.4505(3) 0.0653(10) Uani 1 1 d . . . . .
H24 H 0.3207 1.1335 0.4532 0.078 Uiso 1 1 calc R . . . .
C37 C 0.0663(2) 0.3689(2) 0.5794(3) 0.0636(10) Uani 1 1 d . . . . .
H37 H 0.0183 0.4038 0.5567 0.076 Uiso 1 1 calc R . . . .
C30 C 0.5235(3) 0.5595(2) 0.3503(3) 0.0705(11) Uani 1 1 d . . . . .
H30 H 0.5757 0.5320 0.3863 0.085 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C38 1.210(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.377(3) . ?
N2 C9 1.357(4) . ?
N1 C4 1.371(4) . ?
N1 C1 1.357(4) . ?
N4 C19 1.384(4) . ?
N4 C16 1.395(4) . ?
N4 C38 1.404(4) . ?
N3 C11 1.408(4) . ?
N3 C14 1.407(4) . ?
N3 C38 1.433(4) . ?
N7 O6 1.209(4) . ?
N7 O5 1.227(4) . ?
N7 C35 1.484(4) . ?
C6 C5 1.411(4) . ?
C6 C7 1.429(4) . ?
C9 C10 1.411(4) . ?
C9 C8 1.421(4) . ?
N5 O1 1.213(4) . ?
N5 O2 1.215(4) . ?
N5 C23 1.470(4) . ?
C11 C10 1.402(4) . ?
C11 C12 1.418(4) . ?
C26 C10 1.500(4) . ?
C26 C27 1.378(4) . ?
C26 C31 1.391(4) . ?
C5 C4 1.409(4) . ?
C5 C20 1.469(4) . ?
C4 C3 1.449(4) . ?
N6 O4 1.220(4) . ?
N6 C29 1.473(4) . ?
N6 O3 1.212(5) . ?
C19 C1 1.425(4) . ?
C19 C18 1.395(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(4) . ?
C16 C15 1.408(4) . ?
C16 C17 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.348(4) . ?
C7 H7 0.9300 . ?
C32 C15 1.498(4) . ?
C32 C33 1.371(5) . ?
C32 C37 1.368(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(4) . ?
C14 C15 1.396(4) . ?
C14 C13 1.387(4) . ?
C1 C2 1.424(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.345(4) . ?
C35 C36 1.364(5) . ?
C35 C34 1.361(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C23 C24 1.366(5) . ?
C29 C28 1.372(5) . ?
C29 C30 1.381(5) . ?
C2 H2A 0.9300 . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.363(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(4) . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C24 H24 0.9300 . ?
C37 H37 0.9300 . ?
C30 H30 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
C6 N2 H2 124.1 . . ?
C9 N2 H2 124.1 . . ?
C9 N2 C6 111.9(2) . . ?
C1 N1 C4 108.3(2) . . ?
C19 N4 C16 109.4(2) . . ?
C19 N4 C38 126.5(3) . . ?
C16 N4 C38 121.4(3) . . ?
C11 N3 C38 128.6(3) . . ?
C14 N3 C11 110.3(2) . . ?
C14 N3 C38 118.4(3) . . ?
O6 N7 O5 124.6(3) . . ?
O6 N7 C35 117.8(4) . . ?
O5 N7 C35 117.6(3) . . ?
N2 C6 C5 122.0(3) . . ?
N2 C6 C7 105.3(2) . . ?
C5 C6 C7 132.5(3) . . ?
N2 C9 C10 126.6(3) . . ?
N2 C9 C8 105.2(2) . . ?
C10 C9 C8 128.2(3) . . ?
O1 N5 O2 123.1(4) . . ?
O1 N5 C23 119.0(4) . . ?
O2 N5 C23 117.8(4) . . ?
N3 C11 C12 104.2(3) . . ?
C10 C11 N3 129.9(3) . . ?
C10 C11 C12 125.3(3) . . ?
C27 C26 C10 121.6(3) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 C10 120.3(3) . . ?
C9 C10 C26 115.6(2) . . ?
C11 C10 C9 130.6(3) . . ?
C11 C10 C26 113.7(2) . . ?
C6 C5 C20 120.2(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 C20 120.3(2) . . ?
N1 C4 C5 119.7(3) . . ?
N1 C4 C3 107.5(3) . . ?
C5 C4 C3 131.8(3) . . ?
O4 N6 C29 118.7(4) . . ?
O3 N6 O4 124.4(4) . . ?
O3 N6 C29 116.9(4) . . ?
N4 C19 C1 119.4(3) . . ?
N4 C19 C18 106.3(3) . . ?
C18 C19 C1 132.7(3) . . ?
C21 C20 C5 120.3(3) . . ?
C25 C20 C5 121.7(3) . . ?
C25 C20 C21 118.0(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
N4 C16 C15 117.2(3) . . ?
C17 C16 N4 107.0(3) . . ?
C17 C16 C15 135.8(3) . . ?
C9 C8 H8 125.2 . . ?
C7 C8 C9 109.7(3) . . ?
C7 C8 H8 125.2 . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
C33 C32 C15 119.2(3) . . ?
C37 C32 C15 122.4(3) . . ?
C37 C32 C33 118.3(3) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C15 C14 N3 120.3(3) . . ?
C13 C14 N3 106.1(3) . . ?
C13 C14 C15 133.5(3) . . ?
N1 C1 C19 116.6(3) . . ?
N1 C1 C2 109.0(3) . . ?
C2 C1 C19 134.4(3) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 H22 120.9 . . ?
C16 C15 C32 121.9(3) . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 C32 119.5(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C36 C35 N7 119.4(3) . . ?
C34 C35 N7 118.3(3) . . ?
C34 C35 C36 122.4(3) . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.3(3) . . ?
C37 C36 H36 120.9 . . ?
O7 C38 N4 127.6(3) . . ?
O7 C38 N3 122.4(3) . . ?
N4 C38 N3 110.0(3) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 C16 108.1(3) . . ?
C18 C17 H17 126.0 . . ?
C22 C23 N5 118.9(3) . . ?
C24 C23 N5 118.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
C28 C29 N6 119.8(4) . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 N6 118.4(4) . . ?
C1 C2 H2A 126.1 . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 H2A 126.1 . . ?
C19 C18 H18 125.4 . . ?
C17 C18 C19 109.1(3) . . ?
C17 C18 H18 125.4 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C11 C12 H12 125.0 . . ?
C13 C12 C11 110.0(3) . . ?
C13 C12 H12 125.0 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 H28 120.9 . . ?
C14 C13 H13 125.3 . . ?
C12 C13 C14 109.3(3) . . ?
C12 C13 H13 125.3 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C32 C37 C36 121.6(3) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?

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
N2 C6 C5 C4 5.5(5) . . . . ?
N2 C6 C5 C20 -175.4(3) . . . . ?
N2 C6 C7 C8 -3.2(4) . . . . ?
N2 C9 C10 C11 -2.0(6) . . . . ?
N2 C9 C10 C26 173.9(3) . . . . ?
N2 C9 C8 C7 0.4(4) . . . . ?
N1 C4 C3 C2 1.5(4) . . . . ?
N1 C1 C2 C3 -1.5(4) . . . . ?
N4 C19 C1 N1 10.8(5) . . . . ?
N4 C19 C1 C2 -169.0(3) . . . . ?
N4 C19 C18 C17 -1.3(4) . . . . ?
N4 C16 C15 C32 171.4(3) . . . . ?
N4 C16 C15 C14 -5.5(5) . . . . ?
N4 C16 C17 C18 2.5(4) . . . . ?
N3 C11 C10 C9 -13.8(6) . . . . ?
N3 C11 C10 C26 170.2(3) . . . . ?
N3 C11 C12 C13 -0.5(4) . . . . ?
N3 C14 C15 C16 9.0(5) . . . . ?
N3 C14 C15 C32 -168.0(3) . . . . ?
N3 C14 C13 C12 0.0(4) . . . . ?
N7 C35 C36 C37 -178.8(3) . . . . ?
N7 C35 C34 C33 178.6(3) . . . . ?
O6 N7 C35 C36 1.1(5) . . . . ?
O6 N7 C35 C34 -178.6(3) . . . . ?
O5 N7 C35 C36 -179.9(3) . . . . ?
O5 N7 C35 C34 0.4(5) . . . . ?
C6 N2 C9 C10 -179.9(3) . . . . ?
C6 N2 C9 C8 -2.6(3) . . . . ?
C6 C5 C4 N1 -6.7(5) . . . . ?
C6 C5 C4 C3 160.7(3) . . . . ?
C6 C5 C20 C21 131.7(3) . . . . ?
C6 C5 C20 C25 -46.3(4) . . . . ?
C9 N2 C6 C5 -171.7(3) . . . . ?
C9 N2 C6 C7 3.7(3) . . . . ?
C9 C8 C7 C6 1.8(4) . . . . ?
N5 C23 C24 C25 -179.5(3) . . . . ?
O1 N5 C23 C22 -1.9(5) . . . . ?
O1 N5 C23 C24 176.6(3) . . . . ?
C11 N3 C14 C15 177.2(3) . . . . ?
C11 N3 C14 C13 -0.3(4) . . . . ?
C11 N3 C38 O7 -17.9(5) . . . . ?
C11 N3 C38 N4 162.5(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C26 C31 C30 C29 0.1(6) . . . . ?
C10 C9 C8 C7 177.7(3) . . . . ?
C10 C11 C12 C13 -172.8(3) . . . . ?
C10 C26 C27 C28 -176.3(3) . . . . ?
C10 C26 C31 C30 177.0(3) . . . . ?
C5 C6 C7 C8 171.4(3) . . . . ?
C5 C4 C3 C2 -167.0(3) . . . . ?
C5 C20 C21 C22 -176.0(3) . . . . ?
C5 C20 C25 C24 174.3(3) . . . . ?
C4 N1 C1 C19 -177.4(3) . . . . ?
C4 N1 C1 C2 2.5(4) . . . . ?
C4 C5 C20 C21 -49.3(4) . . . . ?
C4 C5 C20 C25 132.8(3) . . . . ?
C4 C3 C2 C1 0.0(4) . . . . ?
O2 N5 C23 C22 178.8(3) . . . . ?
O2 N5 C23 C24 -2.8(5) . . . . ?
N6 C29 C28 C27 178.9(3) . . . . ?
N6 C29 C30 C31 -178.2(3) . . . . ?
C19 N4 C16 C15 175.1(3) . . . . ?
C19 N4 C16 C17 -3.4(4) . . . . ?
C19 N4 C38 O7 22.9(5) . . . . ?
C19 N4 C38 N3 -157.5(3) . . . . ?
C19 C1 C2 C3 178.3(4) . . . . ?
C20 C5 C4 N1 174.2(3) . . . . ?
C20 C5 C4 C3 -18.4(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C25 C24 C23 3.3(5) . . . . ?
C21 C20 C25 C24 -3.7(5) . . . . ?
C21 C22 C23 N5 177.9(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C16 N4 C19 C1 -164.5(3) . . . . ?
C16 N4 C19 C18 2.9(4) . . . . ?
C16 N4 C38 O7 -136.6(4) . . . . ?
C16 N4 C38 N3 43.0(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C8 C9 C10 C11 -178.7(3) . . . . ?
C8 C9 C10 C26 -2.8(5) . . . . ?
C7 C6 C5 C4 -168.4(3) . . . . ?
C7 C6 C5 C20 10.7(5) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C27 C26 C10 C9 -59.5(4) . . . . ?
C27 C26 C10 C11 117.1(3) . . . . ?
C27 C26 C31 C30 -2.5(5) . . . . ?
C14 N3 C11 C10 172.3(3) . . . . ?
C14 N3 C11 C12 0.5(4) . . . . ?
C14 N3 C38 O7 141.6(3) . . . . ?
C14 N3 C38 N4 -38.0(4) . . . . ?
C1 N1 C4 C5 167.7(3) . . . . ?
C1 N1 C4 C3 -2.5(3) . . . . ?
C1 C19 C18 C17 163.7(4) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C15 C16 C17 C18 -175.6(4) . . . . ?
C15 C32 C33 C34 178.5(3) . . . . ?
C15 C32 C37 C36 -178.7(3) . . . . ?
C15 C14 C13 C12 -177.1(4) . . . . ?
C35 C36 C37 C32 -0.5(5) . . . . ?
C36 C35 C34 C33 -1.1(5) . . . . ?
C38 N4 C19 C1 34.0(5) . . . . ?
C38 N4 C19 C18 -158.6(3) . . . . ?
C38 N4 C16 C15 -22.2(4) . . . . ?
C38 N4 C16 C17 159.3(3) . . . . ?
C38 N3 C11 C10 -26.9(5) . . . . ?
C38 N3 C11 C12 161.4(3) . . . . ?
C38 N3 C14 C15 14.2(5) . . . . ?
C38 N3 C14 C13 -163.4(3) . . . . ?
O4 N6 C29 C28 178.1(4) . . . . ?
O4 N6 C29 C30 -2.1(6) . . . . ?
C17 C16 C15 C32 -10.7(6) . . . . ?
C17 C16 C15 C14 172.4(4) . . . . ?
C18 C19 C1 N1 -152.6(4) . . . . ?
C18 C19 C1 C2 27.5(7) . . . . ?
C25 C20 C21 C22 2.0(5) . . . . ?
C31 C26 C10 C9 121.1(3) . . . . ?
C31 C26 C10 C11 -62.3(4) . . . . ?
C31 C26 C27 C28 3.2(5) . . . . ?
O3 N6 C29 C28 -2.1(6) . . . . ?
O3 N6 C29 C30 177.7(4) . . . . ?
C12 C11 C10 C9 156.3(3) . . . . ?
C12 C11 C10 C26 -19.6(5) . . . . ?
C33 C32 C15 C16 -124.5(4) . . . . ?
C33 C32 C15 C14 52.3(5) . . . . ?
C33 C32 C37 C36 0.5(5) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C13 C14 C15 C16 -174.2(4) . . . . ?
C13 C14 C15 C32 8.8(6) . . . . ?
C37 C32 C15 C16 54.7(5) . . . . ?
C37 C32 C15 C14 -128.4(4) . . . . ?
C37 C32 C33 C34 -0.7(5) . . . . ?
C30 C29 C28 C27 -0.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.075 0.022 0.216 11.6 0.1 ?
2 0.075 -0.022 0.784 11.6 0.1 ?
3 -0.075 0.478 0.716 11.6 0.1 ?
4 0.075 0.522 0.284 11.6 0.1 ?
5 0.439 0.250 -0.605 256.2 71.8 ?
6 0.561 0.750 0.825 256.2 71.8 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
