# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_3
_audit_block_doi                 10.5517/ccdc.csd.cc1nrqsx
_database_code_depnum_ccdc_archive 'CCDC 1542150'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-02-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H23 N5'
_chemical_formula_sum            'C30 H23 N5'
_chemical_formula_weight         453.53
_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'

_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                   7.6238(15)
_cell_length_b                   11.162(2)
_cell_length_c                   14.418(3)
_cell_angle_alpha                70.743(3)
_cell_angle_beta                 82.690(3)
_cell_angle_gamma                78.468(3)
_cell_volume                     1132.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7258
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3166
_reflns_number_total             3881
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.105
_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)+(0.0372P)²+0.4601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N4 N 0.8187(2) 0.38413(14) 0.06385(10) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.4843(2) 0.65321(15) 0.16089(10) 0.0381(4) Uani 1 1 d . . . . .
N1 N 0.6346(2) 0.43784(15) 0.18942(10) 0.0379(4) Uani 1 1 d . . . . .
N2 N 0.6615(2) 0.59156(14) 0.03161(10) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.7004(2) 0.47556(17) 0.09642(12) 0.0329(4) Uani 1 1 d . . . . .
C6 C 0.5537(2) 0.67672(17) 0.06825(12) 0.0351(4) Uani 1 1 d . . . . .
N5 N 0.4473(2) 0.49856(15) 0.31181(10) 0.0386(4) Uani 1 1 d . . . . .
C8 C 0.8760(2) 0.39439(17) -0.03607(12) 0.0333(4) Uani 1 1 d . . . . .
C9 C 0.4090(2) 0.37500(19) 0.36779(13) 0.0402(5) Uani 1 1 d . . . . .
C10 C 0.8536(2) 0.49834(19) -0.12142(13) 0.0385(4) Uani 1 1 d . . . . .
H10 H 0.7894 0.5779 -0.1199 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8912(2) 0.25869(17) 0.12288(13) 0.0367(4) Uani 1 1 d . . . . .
C12 C 0.5024(3) 0.81056(18) 0.00020(13) 0.0424(5) Uani 1 1 d . . . . .
H12A H 0.5692 0.8666 0.0152 0.051 Uiso 1 1 calc R . . . .
H12B H 0.3761 0.8396 0.0140 0.051 Uiso 1 1 calc R . . . .
C13 C 0.5259(2) 0.53195(18) 0.21637(12) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.9806(2) 0.18964(18) 0.06086(14) 0.0381(4) Uani 1 1 d . . . . .
C15 C 0.5337(3) 0.82685(18) -0.10818(13) 0.0408(5) Uani 1 1 d . . . . .
H15A H 0.4763 0.7660 -0.1233 0.049 Uiso 1 1 calc R . . . .
H15B H 0.6614 0.8078 -0.1245 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2881(3) 0.5168(2) 0.45287(13) 0.0443(5) Uani 1 1 d . . . . .
C17 C 0.3711(2) 0.58527(19) 0.36460(13) 0.0399(4) Uani 1 1 d . . . . .
C18 C 0.9725(2) 0.27528(18) -0.03897(14) 0.0371(4) Uani 1 1 d . . . . .
C19 C 0.4604(3) 0.9622(2) -0.17047(15) 0.0557(6) Uani 1 1 d . . . . .
H19A H 0.3331 0.9801 -0.1563 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.4848 0.9694 -0.2389 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.5167 1.0227 -0.1556 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.3101(3) 0.3855(2) 0.45439(13) 0.0457(5) Uani 1 1 d . . . . .
C21 C 0.8920(3) 0.2051(2) 0.22429(15) 0.0484(5) Uani 1 1 d . . . . .
H21 H 0.8375 0.2520 0.2660 0.058 Uiso 1 1 calc R . . . .
C22 C 0.3779(3) 0.7142(2) 0.34343(15) 0.0497(5) Uani 1 1 d . . . . .
H22 H 0.4346 0.7595 0.2851 0.060 Uiso 1 1 calc R . . . .
C23 C 1.0626(3) 0.0627(2) 0.10008(17) 0.0494(5) Uani 1 1 d . . . . .
H23 H 1.1197 0.0156 0.0590 0.059 Uiso 1 1 calc R . . . .
C24 C 0.9773(3) 0.0790(2) 0.26104(16) 0.0558(6) Uani 1 1 d . . . . .
H24 H 0.9801 0.0410 0.3289 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4463(3) 0.2604(2) 0.34680(15) 0.0518(5) Uani 1 1 d . . . . .
H25 H 0.5101 0.2540 0.2887 0.062 Uiso 1 1 calc R . . . .
C26 C 1.0459(3) 0.2588(2) -0.12791(15) 0.0497(5) Uani 1 1 d . . . . .
H26 H 1.1088 0.1793 -0.1303 0.060 Uiso 1 1 calc R . . . .
C27 C 0.9300(3) 0.4795(2) -0.20867(14) 0.0485(5) Uani 1 1 d . . . . .
H27 H 0.9177 0.5481 -0.2667 0.058 Uiso 1 1 calc R . . . .
C28 C 1.0243(3) 0.3616(2) -0.21217(16) 0.0567(6) Uani 1 1 d . . . . .
H28 H 1.0734 0.3519 -0.2722 0.068 Uiso 1 1 calc R . . . .
C29 C 0.2513(3) 0.2775(2) 0.52137(16) 0.0639(7) Uani 1 1 d . . . . .
H29 H 0.1855 0.2829 0.5792 0.077 Uiso 1 1 calc R . . . .
C30 C 0.2080(3) 0.5803(3) 0.51994(16) 0.0605(6) Uani 1 1 d . . . . .
H30 H 0.1513 0.5360 0.5787 0.073 Uiso 1 1 calc R . . . .
C31 C 0.3856(4) 0.1554(2) 0.41530(17) 0.0652(7) Uani 1 1 d . . . . .
H31 H 0.4093 0.0769 0.4029 0.078 Uiso 1 1 calc R . . . .
C32 C 0.2134(3) 0.7081(3) 0.49865(17) 0.0645(7) Uani 1 1 d . . . . .
H32 H 0.1597 0.7511 0.5431 0.077 Uiso 1 1 calc R . . . .
C33 C 1.0582(3) 0.0079(2) 0.20025(17) 0.0552(6) Uani 1 1 d . . . . .
H33 H 1.1101 -0.0777 0.2275 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2975(3) 0.7737(2) 0.41209(16) 0.0574(6) Uani 1 1 d . . . . .
H34 H 0.3005 0.8606 0.3993 0.069 Uiso 1 1 calc R . . . .
C35 C 0.2907(4) 0.1633(3) 0.50177(18) 0.0724(8) Uani 1 1 d . . . . .
H35 H 0.2534 0.0903 0.5470 0.087 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
N4 C5 1.384(2) . ?
N4 C8 1.425(2) . ?
N4 C11 1.419(2) . ?
N3 C6 1.333(2) . ?
N3 C13 1.323(2) . ?
N1 C5 1.329(2) . ?
N1 C13 1.334(2) . ?
N2 C5 1.325(2) . ?
N2 C6 1.329(2) . ?
C6 C12 1.498(3) . ?
N5 C9 1.416(2) . ?
N5 C13 1.390(2) . ?
N5 C17 1.415(2) . ?
C8 C10 1.386(2) . ?
C8 C18 1.396(3) . ?
C9 C20 1.401(3) . ?
C9 C25 1.378(3) . ?
C10 C27 1.380(3) . ?
C11 C14 1.396(3) . ?
C11 C21 1.385(3) . ?
C12 C15 1.506(3) . ?
C14 C18 1.443(3) . ?
C14 C23 1.388(3) . ?
C15 C19 1.515(3) . ?
C16 C17 1.397(3) . ?
C16 C20 1.435(3) . ?
C16 C30 1.392(3) . ?
C17 C22 1.379(3) . ?
C18 C26 1.387(3) . ?
C20 C29 1.388(3) . ?
C21 C24 1.384(3) . ?
C22 C34 1.383(3) . ?
C23 C33 1.369(3) . ?
C24 C33 1.380(3) . ?
C25 C31 1.379(3) . ?
C26 C28 1.369(3) . ?
C27 C28 1.381(3) . ?
C29 C35 1.362(3) . ?
C30 C32 1.365(3) . ?
C31 C35 1.380(3) . ?
C32 C34 1.373(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N4 C8 126.05(15) . . ?
C5 N4 C11 126.10(14) . . ?
C11 N4 C8 107.60(15) . . ?
C13 N3 C6 113.96(16) . . ?
C5 N1 C13 113.35(15) . . ?
C5 N2 C6 114.19(15) . . ?
N1 C5 N4 116.74(16) . . ?
N2 C5 N4 116.95(15) . . ?
N2 C5 N1 126.30(17) . . ?
N3 C6 C12 116.47(16) . . ?
N2 C6 N3 125.61(17) . . ?
N2 C6 C12 117.92(15) . . ?
C13 N5 C9 125.70(16) . . ?
C13 N5 C17 125.70(16) . . ?
C17 N5 C9 108.14(14) . . ?
C10 C8 N4 130.90(17) . . ?
C10 C8 C18 120.82(16) . . ?
C18 C8 N4 108.25(15) . . ?
C20 C9 N5 107.81(17) . . ?
C25 C9 N5 130.66(17) . . ?
C25 C9 C20 121.46(18) . . ?
C27 C10 C8 117.60(18) . . ?
C14 C11 N4 108.43(16) . . ?
C21 C11 N4 130.53(18) . . ?
C21 C11 C14 120.94(18) . . ?
C6 C12 C15 115.97(16) . . ?
N3 C13 N1 126.41(16) . . ?
N3 C13 N5 117.00(17) . . ?
N1 C13 N5 116.59(16) . . ?
C11 C14 C18 107.76(16) . . ?
C23 C14 C11 120.25(18) . . ?
C23 C14 C18 131.94(19) . . ?
C12 C15 C19 111.82(17) . . ?
C17 C16 C20 107.62(17) . . ?
C30 C16 C17 119.4(2) . . ?
C30 C16 C20 132.92(19) . . ?
C16 C17 N5 108.33(17) . . ?
C22 C17 N5 130.39(17) . . ?
C22 C17 C16 121.17(19) . . ?
C8 C18 C14 107.80(16) . . ?
C26 C18 C8 120.27(18) . . ?
C26 C18 C14 131.87(19) . . ?
C9 C20 C16 108.08(16) . . ?
C29 C20 C9 119.3(2) . . ?
C29 C20 C16 132.6(2) . . ?
C24 C21 C11 117.3(2) . . ?
C17 C22 C34 117.6(2) . . ?
C33 C23 C14 118.9(2) . . ?
C33 C24 C21 122.1(2) . . ?
C9 C25 C31 117.4(2) . . ?
C28 C26 C18 118.9(2) . . ?
C10 C27 C28 121.86(19) . . ?
C26 C28 C27 120.53(19) . . ?
C35 C29 C20 119.5(2) . . ?
C32 C30 C16 119.4(2) . . ?
C25 C31 C35 121.9(2) . . ?
C30 C32 C34 120.4(2) . . ?
C23 C33 C24 120.4(2) . . ?
C32 C34 C22 121.9(2) . . ?
C29 C35 C31 120.4(2) . . ?


_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_dczc2h57_0m
_database_code_depnum_ccdc_archive 'CCDC 1542236'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N5 O'
_chemical_formula_weight         455.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.661(3)
_cell_length_b                   10.946(5)
_cell_length_c                   14.260(6)
_cell_angle_alpha                72.721(5)
_cell_angle_beta                 84.178(6)
_cell_angle_gamma                77.936(5)
_cell_volume                     1115.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      0.990
_cell_measurement_theta_max      0.991

_exptl_crystal_description       needle-shape
_exptl_crystal_colour            colourness
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9898
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5451
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3791
_reflns_number_gt                2459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.22(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3791
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3365
_refine_ls_wR_factor_gt          0.2999
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6268(5) 0.6013(4) 1.0366(3) 0.0432(10) Uani 1 1 d . . .
C2 C 0.6450(6) 0.4953(4) 1.1198(3) 0.0490(11) Uani 1 1 d . . .
H2 H 0.7133 0.4153 1.1174 0.059 Uiso 1 1 calc R . .
C3 C 0.5596(6) 0.5116(5) 1.2059(4) 0.0589(13) Uani 1 1 d . . .
H3 H 0.5700 0.4410 1.2620 0.071 Uiso 1 1 calc R . .
C4 C 0.4586(7) 0.6299(5) 1.2115(4) 0.0633(14) Uani 1 1 d . . .
H4 H 0.4033 0.6380 1.2710 0.076 Uiso 1 1 calc R . .
C5 C 0.4394(7) 0.7358(5) 1.1292(4) 0.0622(14) Uani 1 1 d . . .
H5 H 0.3716 0.8155 1.1326 0.075 Uiso 1 1 calc R . .
C6 C 0.5232(6) 0.7213(4) 1.0409(3) 0.0506(12) Uani 1 1 d . . .
C7 C 0.5182(5) 0.8113(4) 0.9432(3) 0.0479(11) Uani 1 1 d . . .
C8 C 0.4318(6) 0.9384(4) 0.9061(4) 0.0607(14) Uani 1 1 d . . .
H8 H 0.3680 0.9842 0.9480 0.073 Uiso 1 1 calc R . .
C9 C 0.4408(7) 0.9971(5) 0.8055(4) 0.0674(15) Uani 1 1 d . . .
H9 H 0.3848 1.0832 0.7797 0.081 Uiso 1 1 calc R . .
C10 C 0.5327(7) 0.9276(5) 0.7443(4) 0.0694(15) Uani 1 1 d . . .
H10 H 0.5354 0.9676 0.6769 0.083 Uiso 1 1 calc R . .
C11 C 0.6227(7) 0.7983(5) 0.7797(4) 0.0594(13) Uani 1 1 d . . .
H11 H 0.6826 0.7518 0.7373 0.071 Uiso 1 1 calc R . .
C12 C 0.6185(6) 0.7429(4) 0.8811(3) 0.0479(11) Uani 1 1 d . . .
C13 C 0.8150(5) 0.5227(4) 0.9042(3) 0.0430(10) Uani 1 1 d . . .
C14 C 0.9888(6) 0.4640(4) 0.7839(3) 0.0460(11) Uani 1 1 d . . .
C15 C 1.0981(6) 0.6210(4) 0.6351(3) 0.0533(12) Uani 1 1 d . . .
C16 C 1.0593(7) 0.7383(5) 0.6595(4) 0.0651(14) Uani 1 1 d . . .
H16 H 0.9973 0.7450 0.7178 0.078 Uiso 1 1 calc R . .
C17 C 1.1169(8) 0.8441(6) 0.5932(4) 0.0797(18) Uani 1 1 d . . .
H17 H 1.0949 0.9233 0.6080 0.096 Uiso 1 1 calc R . .
C18 C 1.2060(9) 0.8357(6) 0.5059(5) 0.088(2) Uani 1 1 d . . .
H18 H 1.2380 0.9099 0.4618 0.105 Uiso 1 1 calc R . .
C19 C 1.2479(8) 0.7203(6) 0.4832(4) 0.0769(17) Uani 1 1 d . . .
H19 H 1.3130 0.7147 0.4254 0.092 Uiso 1 1 calc R . .
C20 C 1.1918(6) 0.6106(5) 0.5477(4) 0.0583(13) Uani 1 1 d . . .
C21 C 1.2168(6) 0.4771(5) 0.5463(3) 0.0577(13) Uani 1 1 d . . .
C22 C 1.2946(7) 0.4127(6) 0.4780(4) 0.0735(16) Uani 1 1 d . . .
H22 H 1.3479 0.4573 0.4199 0.088 Uiso 1 1 calc R . .
C23 C 1.2926(8) 0.2818(6) 0.4967(4) 0.0762(17) Uani 1 1 d . . .
H23 H 1.3444 0.2382 0.4509 0.091 Uiso 1 1 calc R . .
C24 C 1.2145(7) 0.2156(5) 0.5824(4) 0.0702(15) Uani 1 1 d . . .
H24 H 1.2142 0.1275 0.5937 0.084 Uiso 1 1 calc R . .
C25 C 1.1359(7) 0.2770(5) 0.6527(4) 0.0589(13) Uani 1 1 d . . .
H25 H 1.0837 0.2315 0.7107 0.071 Uiso 1 1 calc R . .
C26 C 1.1379(6) 0.4076(4) 0.6336(3) 0.0516(12) Uani 1 1 d . . .
C27 C 0.9692(6) 0.3208(4) 0.9294(3) 0.0468(11) Uani 1 1 d . . .
C28 C 0.9675(6) 0.1744(4) 1.0902(3) 0.0507(12) Uani 1 1 d . . .
H28A H 0.8383 0.1867 1.0978 0.061 Uiso 1 1 calc R . .
H28B H 1.0076 0.2332 1.1189 0.061 Uiso 1 1 calc R . .
C29 C 1.0499(7) 0.0358(4) 1.1400(4) 0.0626(14) Uani 1 1 d . . .
H29A H 1.0100 -0.0213 1.1106 0.094 Uiso 1 1 calc R . .
H29B H 1.0147 0.0150 1.2086 0.094 Uiso 1 1 calc R . .
H29C H 1.1777 0.0252 1.1326 0.094 Uiso 1 1 calc R . .
N1 N 0.6923(5) 0.6146(3) 0.9378(3) 0.0453(9) Uani 1 1 d . . .
N2 N 1.0627(5) 0.4965(3) 0.6885(3) 0.0497(10) Uani 1 1 d . . .
N3 N 0.8784(5) 0.5596(3) 0.8118(3) 0.0491(10) Uani 1 1 d . . .
N4 N 0.8587(5) 0.4049(3) 0.9685(3) 0.0473(10) Uani 1 1 d . . .
N5 N 1.0354(5) 0.3413(3) 0.8374(3) 0.0502(10) Uani 1 1 d . . .
O1 O 1.0231(4) 0.2003(3) 0.9872(2) 0.0536(9) 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 C2 1.386(6) . ?
C1 C6 1.401(6) . ?
C1 N1 1.422(5) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(6) . ?
C7 C8 1.379(6) . ?
C7 C12 1.397(6) . ?
C8 C9 1.388(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.425(5) . ?
C13 N3 1.331(5) . ?
C13 N4 1.339(5) . ?
C13 N1 1.387(5) . ?
C14 N5 1.327(5) . ?
C14 N3 1.333(6) . ?
C14 N2 1.391(5) . ?
C15 C16 1.393(7) . ?
C15 C20 1.397(7) . ?
C15 N2 1.417(6) . ?
C16 C17 1.382(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.439(7) . ?
C21 C22 1.385(7) . ?
C21 C26 1.403(6) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9300 . ?
C26 N2 1.421(6) . ?
C27 N4 1.326(6) . ?
C27 N5 1.328(5) . ?
C27 O1 1.336(5) . ?
C28 O1 1.447(5) . ?
C28 C29 1.502(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C2 C1 C6 120.4(4) . . ?
C2 C1 N1 131.7(4) . . ?
C6 C1 N1 107.9(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 131.0(4) . . ?
C1 C6 C7 108.7(4) . . ?
C8 C7 C12 120.7(4) . . ?
C8 C7 C6 132.6(4) . . ?
C12 C7 C6 106.6(4) . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 122.4(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 117.1(5) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 N1 129.9(4) . . ?
C7 C12 N1 109.3(4) . . ?
N3 C13 N4 126.2(4) . . ?
N3 C13 N1 117.3(4) . . ?
N4 C13 N1 116.5(4) . . ?
N5 C14 N3 126.8(4) . . ?
N5 C14 N2 116.7(4) . . ?
N3 C14 N2 116.5(4) . . ?
C16 C15 C20 121.5(4) . . ?
C16 C15 N2 130.3(4) . . ?
C20 C15 N2 108.2(4) . . ?
C17 C16 C15 117.1(5) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 119.2(5) . . ?
C15 C20 C21 108.0(4) . . ?
C19 C20 C21 132.7(5) . . ?
C22 C21 C26 119.2(5) . . ?
C22 C21 C20 133.0(5) . . ?
C26 C21 C20 107.7(4) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.7(5) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C21 121.5(5) . . ?
C25 C26 N2 130.5(4) . . ?
C21 C26 N2 107.9(4) . . ?
N4 C27 N5 127.7(4) . . ?
N4 C27 O1 118.0(4) . . ?
N5 C27 O1 114.4(4) . . ?
O1 C28 C29 107.2(4) . . ?
O1 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O1 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
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 . . ?
C13 N1 C1 126.2(3) . . ?
C13 N1 C12 126.2(4) . . ?
C1 N1 C12 107.5(3) . . ?
C14 N2 C15 125.4(4) . . ?
C14 N2 C26 125.9(4) . . ?
C15 N2 C26 108.2(4) . . ?
C13 N3 C14 113.5(4) . . ?
C27 N4 C13 112.8(4) . . ?
C14 N5 C27 112.7(4) . . ?
C27 O1 C28 117.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.216
####################################################################### 
# 
# 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_y
_database_code_depnum_ccdc_archive 'CCDC 1542224'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-14
_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         'C29 H22 N6'
_chemical_formula_sum            'C29 H22 N6'
_chemical_formula_weight         454.52
_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'

_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                   7.9989(16)
_cell_length_b                   11.385(2)
_cell_length_c                   25.451(5)
_cell_angle_alpha                84.99(3)
_cell_angle_beta                 89.04(3)
_cell_angle_gamma                77.47(3)
_cell_volume                     2254.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13331
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5318
_reflns_number_total             7453
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1029
_refine_ls_restrained_S_all      1.167
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.3085
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.791(3) 0.209(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 N11(H11), N12(H12), C12(H12A), C18(H18), C19(H19), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C54(H54), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N11 N 0.6708(6) -0.2600(4) 1.02709(17) 0.0394(11) Uani 1 1 d . . . . .
H11 H 0.7143 -0.2563 1.0574 0.047 Uiso 1 1 calc R . . . .
N9 N 0.6976(6) -0.1003(4) 0.48241(16) 0.0329(10) Uani 1 1 d . . . . .
N3 N 0.7691(6) 0.0730(4) 0.50781(16) 0.0339(10) Uani 1 1 d . . . . .
C3 C 0.7695(6) -0.0015(5) 0.47054(19) 0.0317(12) Uani 1 1 d . . . . .
N1 N 0.8332(6) 0.0106(4) 0.42172(15) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.8982(6) 0.1934(4) 0.44530(15) 0.0346(10) Uani 1 1 d . . . . .
N10 N 0.9646(6) 0.1258(4) 0.36261(15) 0.0364(10) Uani 1 1 d . . . . .
C7 C 0.8348(6) 0.1676(5) 0.4932(2) 0.0319(11) Uani 1 1 d . . . . .
N12 N 0.8374(6) 0.2468(4) 0.52907(16) 0.0394(11) Uani 1 1 d . . . . .
H12 H 0.8005 0.2300 0.5602 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8951(6) 0.1080(5) 0.41243(18) 0.0332(12) Uani 1 1 d . . . . .
C10 C 0.6535(6) -0.1448(5) 0.53326(18) 0.0322(12) Uani 1 1 d . . . . .
C11 C 0.6043(6) -0.2515(5) 0.52913(19) 0.0340(12) Uani 1 1 d . . . . .
C12 C 0.6496(7) -0.0953(5) 0.58163(19) 0.0380(12) Uani 1 1 d . . . . .
H12A H 0.6830 -0.0228 0.5846 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6109(7) -0.2750(5) 0.4738(2) 0.0352(12) Uani 1 1 d . . . . .
C14 C 1.0472(7) 0.0329(5) 0.33165(19) 0.0360(12) Uani 1 1 d . . . . .
C15 C 0.6655(6) -0.1804(5) 0.44583(19) 0.0327(12) Uani 1 1 d . . . . .
C16 C 1.0729(8) 0.2136(6) 0.2899(2) 0.0477(15) Uani 1 1 d . . . . .
C17 C 0.8962(9) 0.3570(5) 0.5200(2) 0.0464(14) Uani 1 1 d . . . . .
H17A H 0.8154 0.4143 0.4974 0.056 Uiso 1 1 calc R . . . .
H17B H 1.0057 0.3413 0.5021 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6673(8) -0.1701(6) 0.3913(2) 0.0430(14) Uani 1 1 d . . . . .
H18 H 0.7001 -0.1051 0.3724 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5491(8) -0.3137(6) 0.5733(2) 0.0478(15) Uani 1 1 d . . . . .
H19 H 0.5149 -0.3860 0.5704 0.057 Uiso 1 1 calc R . . . .
C20 C 1.1137(8) 0.0857(6) 0.2867(2) 0.0444(14) Uani 1 1 d . . . . .
C21 C 0.5461(8) -0.2667(6) 0.6208(2) 0.0511(16) Uani 1 1 d . . . . .
H21 H 0.5115 -0.3076 0.6509 0.061 Uiso 1 1 calc R . . . .
C22 C 0.9808(7) 0.2371(6) 0.3369(2) 0.0404(13) Uani 1 1 d . . . . .
C23 C 0.5676(8) -0.3660(5) 0.4474(2) 0.0451(14) Uani 1 1 d . . . . .
H23 H 0.5362 -0.4318 0.4661 0.054 Uiso 1 1 calc R . . . .
C24 C 0.5947(8) -0.1577(6) 0.6244(2) 0.0442(14) Uani 1 1 d . . . . .
H24 H 0.5898 -0.1261 0.6571 0.053 Uiso 1 1 calc R . . . .
C25 C 1.2086(8) 0.0108(7) 0.2511(2) 0.0561(18) Uani 1 1 d . . . . .
H25 H 1.2526 0.0446 0.2207 0.067 Uiso 1 1 calc R . . . .
C26 C 1.0761(7) -0.0911(6) 0.3415(2) 0.0436(14) Uani 1 1 d . . . . .
H26 H 1.0318 -0.1255 0.3716 0.052 Uiso 1 1 calc R . . . .
C27 C 1.1048(10) 0.3085(7) 0.2574(2) 0.062(2) Uani 1 1 d . . . . .
H27 H 1.1671 0.2949 0.2265 0.074 Uiso 1 1 calc R . . . .
C28 C 0.6186(9) -0.2597(6) 0.3658(2) 0.0519(16) Uani 1 1 d . . . . .
H28 H 0.6175 -0.2538 0.3291 0.062 Uiso 1 1 calc R . . . .
C29 C 0.9156(10) 0.4108(6) 0.5709(3) 0.0604(18) Uani 1 1 d . . . . .
H29A H 0.8046 0.4389 0.5859 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.9712 0.4773 0.5642 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.9833 0.3505 0.5952 0.091 Uiso 1 1 calc GR . . . .
C30 C 1.1715(9) -0.1632(7) 0.3060(2) 0.0569(17) Uani 1 1 d . . . . .
H30 H 1.1925 -0.2468 0.3122 0.068 Uiso 1 1 calc R . . . .
C31 C 0.9174(9) 0.3553(6) 0.3500(2) 0.0520(16) Uani 1 1 d . . . . .
H31 H 0.8531 0.3712 0.3804 0.062 Uiso 1 1 calc R . . . .
C32 C 1.2366(9) -0.1101(7) 0.2606(2) 0.0631(19) Uani 1 1 d . . . . .
H32 H 1.3000 -0.1592 0.2367 0.076 Uiso 1 1 calc R . . . .
C33 C 1.0426(12) 0.4254(8) 0.2711(3) 0.073(2) Uani 1 1 d . . . . .
H33 H 1.0620 0.4906 0.2491 0.088 Uiso 1 1 calc R . . . .
C34 C 0.5718(9) -0.3570(6) 0.3929(3) 0.0577(17) Uani 1 1 d . . . . .
H34 H 0.5429 -0.4170 0.3746 0.069 Uiso 1 1 calc R . . . .
C35 C 0.9534(12) 0.4453(7) 0.3168(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.9157 0.5244 0.3254 0.086 Uiso 1 1 calc R . . . .
N6 N 0.6525(6) 0.0200(4) 0.92076(16) 0.0342(10) Uani 1 1 d . . . . .
N7 N 0.7966(6) 0.1080(4) 0.97895(15) 0.0324(10) Uani 1 1 d . . . . .
N5 N 0.7315(5) -0.0754(4) 1.00517(16) 0.0332(10) Uani 1 1 d . . . . .
C40 C 0.7241(6) 0.0123(5) 0.96806(18) 0.0293(11) Uani 1 1 d . . . . .
N4 N 0.5919(6) -0.1719(4) 0.94483(15) 0.0336(10) Uani 1 1 d . . . . .
C42 C 0.6648(6) -0.1673(5) 0.99142(19) 0.0305(11) Uani 1 1 d . . . . .
C43 C 0.5890(6) -0.0754(5) 0.91228(18) 0.0310(11) Uani 1 1 d . . . . .
N8 N 0.5115(6) -0.0713(4) 0.86370(16) 0.0363(10) Uani 1 1 d . . . . .
C45 C 0.8501(6) 0.1316(5) 1.02851(19) 0.0335(12) Uani 1 1 d . . . . .
C46 C 0.8789(7) 0.2874(5) 0.9687(2) 0.0388(13) Uani 1 1 d . . . . .
C47 C 0.4863(7) -0.1728(6) 0.83818(19) 0.0398(13) Uani 1 1 d . . . . .
C48 C 0.4269(7) 0.0344(5) 0.83413(18) 0.0370(13) Uani 1 1 d . . . . .
C49 C 0.8984(7) 0.2416(5) 1.0237(2) 0.0390(13) Uani 1 1 d . . . . .
C50 C 0.8229(7) 0.2013(5) 0.9418(2) 0.0352(12) Uani 1 1 d . . . . .
C51 C 0.3931(7) -0.1280(6) 0.7924(2) 0.0444(15) Uani 1 1 d . . . . .
C52 C 0.6087(8) -0.3674(5) 1.0183(2) 0.0431(14) Uani 1 1 d . . . . .
H52A H 0.6863 -0.4161 0.9950 0.052 Uiso 1 1 calc R . . . .
H52B H 0.4969 -0.3444 1.0016 0.052 Uiso 1 1 calc R . . . .
C53 C 0.3512(7) 0.0017(6) 0.79026(19) 0.0420(14) Uani 1 1 d . . . . .
C54 C 0.8629(7) 0.0639(6) 1.0769(2) 0.0398(13) Uani 1 1 d . . . . .
H54 H 0.8317 -0.0105 1.0808 0.048 Uiso 1 1 calc R . . . .
C55 C 0.5463(9) -0.2949(6) 0.8510(2) 0.0462(14) Uani 1 1 d . . . . .
H55 H 0.6120 -0.3234 0.8811 0.055 Uiso 1 1 calc R . . . .
C56 C 0.9239(8) 0.1115(6) 1.1190(2) 0.0497(15) Uani 1 1 d . . . . .
H56 H 0.9332 0.0674 1.1518 0.060 Uiso 1 1 calc R . . . .
C57 C 0.5968(10) -0.4386(6) 1.0695(2) 0.0564(17) Uani 1 1 d . . . . .
H57A H 0.5194 -0.3902 1.0923 0.085 Uiso 1 1 calc GR . . . .
H57B H 0.7080 -0.4621 1.0856 0.085 Uiso 1 1 calc GR . . . .
H57C H 0.5553 -0.5094 1.0636 0.085 Uiso 1 1 calc GR . . . .
C58 C 0.3523(9) -0.2107(8) 0.7601(2) 0.061(2) Uani 1 1 d . . . . .
H58 H 0.2866 -0.1834 0.7299 0.074 Uiso 1 1 calc R . . . .
C59 C 0.4062(8) 0.1558(6) 0.8443(2) 0.0470(15) Uani 1 1 d . . . . .
H59 H 0.4588 0.1787 0.8729 0.056 Uiso 1 1 calc R . . . .
C60 C 0.9047(9) 0.4025(6) 0.8875(3) 0.0586(17) Uani 1 1 d . . . . .
H60 H 0.9299 0.4705 0.8689 0.070 Uiso 1 1 calc R . . . .
C61 C 0.8519(10) 0.3145(6) 0.8608(3) 0.0581(17) Uani 1 1 d . . . . .
H61 H 0.8441 0.3242 0.8242 0.070 Uiso 1 1 calc R . . . .
C62 C 0.8110(8) 0.2139(6) 0.8874(2) 0.0480(15) Uani 1 1 d . . . . .
H62 H 0.7763 0.1559 0.8692 0.058 Uiso 1 1 calc R . . . .
C63 C 0.9587(8) 0.2881(6) 1.0663(3) 0.0546(17) Uani 1 1 d . . . . .
H63 H 0.9901 0.3624 1.0627 0.065 Uiso 1 1 calc R . . . .
C64 C 0.5044(10) -0.3734(7) 0.8172(2) 0.0618(19) Uani 1 1 d . . . . .
H64 H 0.5422 -0.4562 0.8248 0.074 Uiso 1 1 calc R . . . .
C65 C 0.4082(10) -0.3310(8) 0.7726(3) 0.064(2) Uani 1 1 d . . . . .
H65 H 0.3811 -0.3855 0.7507 0.077 Uiso 1 1 calc R . . . .
C66 C 0.2491(9) 0.0876(8) 0.7569(2) 0.063(2) Uani 1 1 d . . . . .
H66 H 0.1961 0.0660 0.7281 0.075 Uiso 1 1 calc R . . . .
C67 C 0.9706(9) 0.2195(6) 1.1147(3) 0.0566(17) Uani 1 1 d . . . . .
H67 H 1.0108 0.2479 1.1442 0.068 Uiso 1 1 calc R . . . .
C68 C 0.2271(10) 0.2065(8) 0.7672(3) 0.070(2) Uani 1 1 d . . . . .
H68 H 0.1586 0.2660 0.7449 0.084 Uiso 1 1 calc R . . . .
C69 C 0.3038(9) 0.2391(7) 0.8097(3) 0.0622(19) Uani 1 1 d . . . . .
H69 H 0.2860 0.3205 0.8153 0.075 Uiso 1 1 calc R . . . .
C70 C 0.9189(9) 0.3874(6) 0.9409(3) 0.0542(16) Uani 1 1 d . . . . .
H70 H 0.9557 0.4449 0.9589 0.065 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
N11 H11 0.8600 . ?
N11 C42 1.324(6) . ?
N11 C52 1.452(7) . ?
N9 C3 1.380(7) . ?
N9 C10 1.415(6) . ?
N9 C15 1.422(7) . ?
N3 C3 1.326(7) . ?
N3 C7 1.321(7) . ?
C3 N1 1.342(6) . ?
N1 C9 1.311(7) . ?
N2 C7 1.346(7) . ?
N2 C9 1.341(7) . ?
N10 C9 1.392(6) . ?
N10 C14 1.414(7) . ?
N10 C22 1.406(7) . ?
C7 N12 1.341(7) . ?
N12 H12 0.8600 . ?
N12 C17 1.431(7) . ?
C10 C11 1.368(8) . ?
C10 C12 1.395(7) . ?
C11 C13 1.454(7) . ?
C11 C19 1.393(7) . ?
C12 H12A 0.9300 . ?
C12 C24 1.367(8) . ?
C13 C15 1.385(8) . ?
C13 C23 1.388(8) . ?
C14 C20 1.397(8) . ?
C14 C26 1.381(8) . ?
C15 C18 1.383(7) . ?
C16 C20 1.431(9) . ?
C16 C22 1.409(8) . ?
C16 C27 1.370(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C29 1.505(8) . ?
C18 H18 0.9300 . ?
C18 C28 1.382(8) . ?
C19 H19 0.9300 . ?
C19 C21 1.363(9) . ?
C20 C25 1.399(9) . ?
C21 H21 0.9300 . ?
C21 C24 1.390(8) . ?
C22 C31 1.399(9) . ?
C23 H23 0.9300 . ?
C23 C34 1.383(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C32 1.347(10) . ?
C26 H26 0.9300 . ?
C26 C30 1.380(9) . ?
C27 H27 0.9300 . ?
C27 C33 1.389(11) . ?
C28 H28 0.9300 . ?
C28 C34 1.372(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C32 1.403(10) . ?
C31 H31 0.9300 . ?
C31 C35 1.346(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.364(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N6 C40 1.330(6) . ?
N6 C43 1.330(7) . ?
N7 C40 1.390(7) . ?
N7 C45 1.405(6) . ?
N7 C50 1.408(7) . ?
N5 C40 1.306(7) . ?
N5 C42 1.347(7) . ?
N4 C42 1.340(6) . ?
N4 C43 1.313(6) . ?
C43 N8 1.385(6) . ?
N8 C47 1.426(7) . ?
N8 C48 1.406(7) . ?
C45 C49 1.384(7) . ?
C45 C54 1.388(8) . ?
C46 C49 1.449(8) . ?
C46 C50 1.395(8) . ?
C46 C70 1.382(9) . ?
C47 C51 1.391(8) . ?
C47 C55 1.381(9) . ?
C48 C53 1.395(7) . ?
C48 C59 1.403(8) . ?
C49 C63 1.384(8) . ?
C50 C62 1.382(8) . ?
C51 C53 1.438(9) . ?
C51 C58 1.395(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C57 1.486(8) . ?
C53 C66 1.370(9) . ?
C54 H54 0.9300 . ?
C54 C56 1.384(8) . ?
C55 H55 0.9300 . ?
C55 C64 1.387(8) . ?
C56 H56 0.9300 . ?
C56 C67 1.356(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C65 1.356(11) . ?
C59 H59 0.9300 . ?
C59 C69 1.374(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.398(9) . ?
C60 C70 1.359(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(8) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C67 1.394(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.372(10) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C68 1.375(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.368(10) . ?
C69 H69 0.9300 . ?
C70 H70 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
C42 N11 H11 117.9 . . ?
C42 N11 C52 124.2(4) . . ?
C52 N11 H11 117.9 . . ?
C3 N9 C10 126.4(4) . . ?
C3 N9 C15 125.6(4) . . ?
C10 N9 C15 107.8(4) . . ?
C7 N3 C3 114.5(4) . . ?
N3 C3 N9 117.7(4) . . ?
N3 C3 N1 125.8(5) . . ?
N1 C3 N9 116.4(5) . . ?
C9 N1 C3 113.5(5) . . ?
C9 N2 C7 112.4(4) . . ?
C9 N10 C14 125.2(5) . . ?
C9 N10 C22 126.2(5) . . ?
C22 N10 C14 108.3(4) . . ?
N3 C7 N2 126.2(5) . . ?
N3 C7 N12 117.4(5) . . ?
N12 C7 N2 116.4(5) . . ?
C7 N12 H12 117.2 . . ?
C7 N12 C17 125.6(5) . . ?
C17 N12 H12 117.2 . . ?
N1 C9 N2 127.5(4) . . ?
N1 C9 N10 116.5(5) . . ?
N2 C9 N10 115.9(5) . . ?
C11 C10 N9 108.5(4) . . ?
C11 C10 C12 121.1(5) . . ?
C12 C10 N9 130.4(5) . . ?
C10 C11 C13 108.3(5) . . ?
C10 C11 C19 120.7(5) . . ?
C19 C11 C13 130.9(5) . . ?
C10 C12 H12A 121.4 . . ?
C24 C12 C10 117.3(5) . . ?
C24 C12 H12A 121.4 . . ?
C15 C13 C11 107.2(5) . . ?
C15 C13 C23 120.2(5) . . ?
C23 C13 C11 132.5(5) . . ?
C20 C14 N10 108.5(5) . . ?
C26 C14 N10 130.4(5) . . ?
C26 C14 C20 120.9(5) . . ?
C13 C15 N9 108.1(4) . . ?
C18 C15 N9 130.6(5) . . ?
C18 C15 C13 121.0(5) . . ?
C22 C16 C20 108.0(5) . . ?
C27 C16 C20 132.8(6) . . ?
C27 C16 C22 119.1(6) . . ?
N12 C17 H17A 109.3 . . ?
N12 C17 H17B 109.3 . . ?
N12 C17 C29 111.4(5) . . ?
H17A C17 H17B 108.0 . . ?
C29 C17 H17A 109.3 . . ?
C29 C17 H17B 109.3 . . ?
C15 C18 H18 121.1 . . ?
C28 C18 C15 117.8(6) . . ?
C28 C18 H18 121.1 . . ?
C11 C19 H19 120.7 . . ?
C21 C19 C11 118.7(6) . . ?
C21 C19 H19 120.7 . . ?
C14 C20 C16 107.4(5) . . ?
C14 C20 C25 118.9(6) . . ?
C25 C20 C16 133.6(6) . . ?
C19 C21 H21 120.0 . . ?
C19 C21 C24 120.1(5) . . ?
C24 C21 H21 120.0 . . ?
N10 C22 C16 107.8(5) . . ?
C31 C22 N10 130.9(5) . . ?
C31 C22 C16 121.2(5) . . ?
C13 C23 H23 120.6 . . ?
C34 C23 C13 118.8(6) . . ?
C34 C23 H23 120.6 . . ?
C12 C24 C21 122.1(5) . . ?
C12 C24 H24 118.9 . . ?
C21 C24 H24 118.9 . . ?
C20 C25 H25 119.9 . . ?
C32 C25 C20 120.1(6) . . ?
C32 C25 H25 119.9 . . ?
C14 C26 H26 120.4 . . ?
C30 C26 C14 119.2(6) . . ?
C30 C26 H26 120.4 . . ?
C16 C27 H27 120.5 . . ?
C16 C27 C33 119.0(6) . . ?
C33 C27 H27 120.5 . . ?
C18 C28 H28 119.0 . . ?
C34 C28 C18 121.9(5) . . ?
C34 C28 H28 119.0 . . ?
C17 C29 H29A 109.5 . . ?
C17 C29 H29B 109.5 . . ?
C17 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 120.1 . . ?
C26 C30 C32 119.8(7) . . ?
C32 C30 H30 120.1 . . ?
C22 C31 H31 121.4 . . ?
C35 C31 C22 117.2(6) . . ?
C35 C31 H31 121.4 . . ?
C25 C32 C30 121.0(6) . . ?
C25 C32 H32 119.5 . . ?
C30 C32 H32 119.5 . . ?
C27 C33 H33 119.8 . . ?
C35 C33 C27 120.5(7) . . ?
C35 C33 H33 119.8 . . ?
C23 C34 H34 119.9 . . ?
C28 C34 C23 120.1(6) . . ?
C28 C34 H34 119.9 . . ?
C31 C35 C33 122.9(8) . . ?
C31 C35 H35 118.6 . . ?
C33 C35 H35 118.6 . . ?
C40 N6 C43 113.5(4) . . ?
C40 N7 C45 126.7(4) . . ?
C40 N7 C50 125.2(4) . . ?
C45 N7 C50 108.1(4) . . ?
C40 N5 C42 114.2(4) . . ?
N6 C40 N7 116.4(4) . . ?
N5 C40 N6 126.4(5) . . ?
N5 C40 N7 117.1(4) . . ?
C43 N4 C42 113.4(4) . . ?
N11 C42 N5 117.1(4) . . ?
N11 C42 N4 117.6(5) . . ?
N4 C42 N5 125.3(5) . . ?
N6 C43 N8 115.7(4) . . ?
N4 C43 N6 127.1(4) . . ?
N4 C43 N8 117.2(5) . . ?
C43 N8 C47 126.0(5) . . ?
C43 N8 C48 125.4(5) . . ?
C48 N8 C47 108.3(4) . . ?
C49 C45 N7 108.9(5) . . ?
C49 C45 C54 120.1(5) . . ?
C54 C45 N7 131.0(5) . . ?
C50 C46 C49 107.3(5) . . ?
C70 C46 C49 132.6(6) . . ?
C70 C46 C50 119.9(5) . . ?
C51 C47 N8 107.1(5) . . ?
C55 C47 N8 130.4(5) . . ?
C55 C47 C51 122.3(5) . . ?
C53 C48 N8 108.6(5) . . ?
C53 C48 C59 121.2(5) . . ?
C59 C48 N8 130.1(5) . . ?
C45 C49 C46 107.3(5) . . ?
C63 C49 C45 121.9(6) . . ?
C63 C49 C46 130.8(6) . . ?
C46 C50 N7 108.2(4) . . ?
C62 C50 N7 131.2(5) . . ?
C62 C50 C46 120.4(5) . . ?
C47 C51 C53 108.8(5) . . ?
C47 C51 C58 118.1(6) . . ?
C58 C51 C53 133.1(6) . . ?
N11 C52 H52A 109.7 . . ?
N11 C52 H52B 109.7 . . ?
N11 C52 C57 109.6(5) . . ?
H52A C52 H52B 108.2 . . ?
C57 C52 H52A 109.7 . . ?
C57 C52 H52B 109.7 . . ?
C48 C53 C51 107.1(5) . . ?
C66 C53 C48 120.6(6) . . ?
C66 C53 C51 132.2(6) . . ?
C45 C54 H54 121.4 . . ?
C56 C54 C45 117.3(6) . . ?
C56 C54 H54 121.4 . . ?
C47 C55 H55 121.4 . . ?
C47 C55 C64 117.3(6) . . ?
C64 C55 H55 121.4 . . ?
C54 C56 H56 118.5 . . ?
C67 C56 C54 123.0(6) . . ?
C67 C56 H56 118.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C58 H58 119.9 . . ?
C65 C58 C51 120.2(6) . . ?
C65 C58 H58 119.9 . . ?
C48 C59 H59 121.9 . . ?
C69 C59 C48 116.2(6) . . ?
C69 C59 H59 121.9 . . ?
C61 C60 H60 120.4 . . ?
C70 C60 H60 120.4 . . ?
C70 C60 C61 119.2(6) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.6(6) . . ?
C62 C61 H61 119.2 . . ?
C50 C62 H62 120.8 . . ?
C61 C62 C50 118.4(6) . . ?
C61 C62 H62 120.8 . . ?
C49 C63 H63 121.2 . . ?
C49 C63 C67 117.6(6) . . ?
C67 C63 H63 121.2 . . ?
C55 C64 H64 119.4 . . ?
C65 C64 C55 121.2(7) . . ?
C65 C64 H64 119.4 . . ?
C58 C65 C64 120.9(6) . . ?
C58 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C53 C66 H66 120.9 . . ?
C53 C66 C68 118.1(6) . . ?
C68 C66 H66 120.9 . . ?
C56 C67 C63 120.2(6) . . ?
C56 C67 H67 119.9 . . ?
C63 C67 H67 119.9 . . ?
C66 C68 H68 119.3 . . ?
C69 C68 C66 121.4(6) . . ?
C69 C68 H68 119.3 . . ?
C59 C69 H69 118.8 . . ?
C68 C69 C59 122.3(7) . . ?
C68 C69 H69 118.8 . . ?
C46 C70 H70 119.7 . . ?
C60 C70 C46 120.5(6) . . ?
C60 C70 H70 119.7 . . ?

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
N9 C3 N1 C9 178.1(4) . . . . ?
N9 C10 C11 C13 -2.0(6) . . . . ?
N9 C10 C11 C19 -178.1(5) . . . . ?
N9 C10 C12 C24 177.5(5) . . . . ?
N9 C15 C18 C28 -175.5(6) . . . . ?
N3 C3 N1 C9 -1.6(7) . . . . ?
N3 C7 N12 C17 -177.1(5) . . . . ?
C3 N9 C10 C11 -173.1(5) . . . . ?
C3 N9 C10 C12 9.1(9) . . . . ?
C3 N9 C15 C13 173.3(5) . . . . ?
C3 N9 C15 C18 -12.8(9) . . . . ?
C3 N3 C7 N2 0.5(7) . . . . ?
C3 N3 C7 N12 179.7(4) . . . . ?
C3 N1 C9 N2 -1.0(8) . . . . ?
C3 N1 C9 N10 179.5(4) . . . . ?
N2 C7 N12 C17 2.1(8) . . . . ?
N10 C14 C20 C16 0.5(6) . . . . ?
N10 C14 C20 C25 177.1(5) . . . . ?
N10 C14 C26 C30 -175.5(5) . . . . ?
N10 C22 C31 C35 -179.3(6) . . . . ?
C7 N3 C3 N9 -177.9(4) . . . . ?
C7 N3 C3 N1 1.8(7) . . . . ?
C7 N2 C9 N1 2.8(7) . . . . ?
C7 N2 C9 N10 -177.7(4) . . . . ?
C7 N12 C17 C29 -168.2(5) . . . . ?
C9 N2 C7 N3 -2.5(7) . . . . ?
C9 N2 C7 N12 178.3(4) . . . . ?
C9 N10 C14 C20 -174.4(5) . . . . ?
C9 N10 C14 C26 1.3(9) . . . . ?
C9 N10 C22 C16 174.1(5) . . . . ?
C9 N10 C22 C31 -8.6(9) . . . . ?
C10 N9 C3 N3 -13.6(7) . . . . ?
C10 N9 C3 N1 166.7(4) . . . . ?
C10 N9 C15 C13 -2.8(6) . . . . ?
C10 N9 C15 C18 171.1(6) . . . . ?
C10 C11 C13 C15 0.2(6) . . . . ?
C10 C11 C13 C23 -176.6(6) . . . . ?
C10 C11 C19 C21 -0.4(9) . . . . ?
C10 C12 C24 C21 0.7(9) . . . . ?
C11 C10 C12 C24 0.0(8) . . . . ?
C11 C13 C15 N9 1.6(6) . . . . ?
C11 C13 C15 C18 -173.0(5) . . . . ?
C11 C13 C23 C34 173.3(6) . . . . ?
C11 C19 C21 C24 1.1(9) . . . . ?
C12 C10 C11 C13 176.1(5) . . . . ?
C12 C10 C11 C19 -0.1(8) . . . . ?
C13 C11 C19 C21 -175.6(6) . . . . ?
C13 C15 C18 C28 -2.3(9) . . . . ?
C13 C23 C34 C28 0.1(10) . . . . ?
C14 N10 C9 N1 -31.5(7) . . . . ?
C14 N10 C9 N2 148.9(5) . . . . ?
C14 N10 C22 C16 0.2(6) . . . . ?
C14 N10 C22 C31 177.5(6) . . . . ?
C14 C20 C25 C32 -0.8(9) . . . . ?
C14 C26 C30 C32 -0.4(9) . . . . ?
C15 N9 C3 N3 171.0(4) . . . . ?
C15 N9 C3 N1 -8.7(7) . . . . ?
C15 N9 C10 C11 2.9(5) . . . . ?
C15 N9 C10 C12 -174.8(5) . . . . ?
C15 C13 C23 C34 -3.2(9) . . . . ?
C15 C18 C28 C34 -0.8(10) . . . . ?
C16 C20 C25 C32 174.7(7) . . . . ?
C16 C22 C31 C35 -2.3(9) . . . . ?
C16 C27 C33 C35 0.9(12) . . . . ?
C18 C28 C34 C23 1.9(11) . . . . ?
C19 C11 C13 C15 175.9(6) . . . . ?
C19 C11 C13 C23 -0.9(11) . . . . ?
C19 C21 C24 C12 -1.2(10) . . . . ?
C20 C14 C26 C30 -0.3(8) . . . . ?
C20 C16 C22 N10 0.1(6) . . . . ?
C20 C16 C22 C31 -177.5(5) . . . . ?
C20 C16 C27 C33 178.1(7) . . . . ?
C20 C25 C32 C30 0.1(10) . . . . ?
C22 N10 C9 N1 155.5(5) . . . . ?
C22 N10 C9 N2 -24.1(7) . . . . ?
C22 N10 C14 C20 -0.4(6) . . . . ?
C22 N10 C14 C26 175.3(5) . . . . ?
C22 C16 C20 C14 -0.4(7) . . . . ?
C22 C16 C20 C25 -176.2(6) . . . . ?
C22 C16 C27 C33 -1.1(10) . . . . ?
C22 C31 C35 C33 2.2(12) . . . . ?
C23 C13 C15 N9 178.9(5) . . . . ?
C23 C13 C15 C18 4.3(8) . . . . ?
C26 C14 C20 C16 -175.7(5) . . . . ?
C26 C14 C20 C25 0.9(8) . . . . ?
C26 C30 C32 C25 0.5(10) . . . . ?
C27 C16 C20 C14 -179.7(6) . . . . ?
C27 C16 C20 C25 4.5(12) . . . . ?
C27 C16 C22 N10 179.5(5) . . . . ?
C27 C16 C22 C31 1.9(9) . . . . ?
C27 C33 C35 C31 -1.5(13) . . . . ?
N6 C43 N8 C47 157.6(5) . . . . ?
N6 C43 N8 C48 -30.3(7) . . . . ?
N7 C45 C49 C46 -1.6(6) . . . . ?
N7 C45 C49 C63 -179.4(5) . . . . ?
N7 C45 C54 C56 178.9(5) . . . . ?
N7 C50 C62 C61 -177.2(6) . . . . ?
C40 N6 C43 N4 -0.5(8) . . . . ?
C40 N6 C43 N8 179.4(4) . . . . ?
C40 N7 C45 C49 -173.8(5) . . . . ?
C40 N7 C45 C54 7.6(9) . . . . ?
C40 N7 C50 C46 173.0(5) . . . . ?
C40 N7 C50 C62 -11.0(9) . . . . ?
C40 N5 C42 N11 179.0(5) . . . . ?
C40 N5 C42 N4 -1.5(8) . . . . ?
N4 C43 N8 C47 -22.5(7) . . . . ?
N4 C43 N8 C48 149.6(5) . . . . ?
C42 N11 C52 C57 -166.6(5) . . . . ?
C42 N5 C40 N6 3.0(8) . . . . ?
C42 N5 C40 N7 -177.6(4) . . . . ?
C42 N4 C43 N6 1.7(8) . . . . ?
C42 N4 C43 N8 -178.3(5) . . . . ?
C43 N6 C40 N7 178.5(4) . . . . ?
C43 N6 C40 N5 -2.1(8) . . . . ?
C43 N4 C42 N11 178.9(5) . . . . ?
C43 N4 C42 N5 -0.6(8) . . . . ?
C43 N8 C47 C51 175.7(5) . . . . ?
C43 N8 C47 C55 -8.4(9) . . . . ?
C43 N8 C48 C53 -174.1(5) . . . . ?
C43 N8 C48 C59 2.9(9) . . . . ?
N8 C47 C51 C53 -3.1(6) . . . . ?
N8 C47 C51 C58 179.7(5) . . . . ?
N8 C47 C55 C64 -177.9(6) . . . . ?
N8 C48 C53 C51 -1.0(6) . . . . ?
N8 C48 C53 C66 174.9(5) . . . . ?
N8 C48 C59 C69 -174.8(6) . . . . ?
C45 N7 C40 N6 167.2(5) . . . . ?
C45 N7 C40 N5 -12.2(8) . . . . ?
C45 N7 C50 C46 -4.8(6) . . . . ?
C45 N7 C50 C62 171.3(6) . . . . ?
C45 C49 C63 C67 0.4(9) . . . . ?
C45 C54 C56 C67 -0.1(9) . . . . ?
C46 C49 C63 C67 -176.8(6) . . . . ?
C46 C50 C62 C61 -1.5(9) . . . . ?
C47 N8 C48 C53 -0.8(6) . . . . ?
C47 N8 C48 C59 176.1(6) . . . . ?
C47 C51 C53 C48 2.6(6) . . . . ?
C47 C51 C53 C66 -172.7(6) . . . . ?
C47 C51 C58 C65 -2.3(10) . . . . ?
C47 C55 C64 C65 0.4(10) . . . . ?
C48 N8 C47 C51 2.5(6) . . . . ?
C48 N8 C47 C55 178.4(6) . . . . ?
C48 C53 C66 C68 1.5(9) . . . . ?
C48 C59 C69 C68 -0.6(10) . . . . ?
C49 C45 C54 C56 0.4(8) . . . . ?
C49 C46 C50 N7 3.8(6) . . . . ?
C49 C46 C50 C62 -172.8(5) . . . . ?
C49 C46 C70 C60 172.5(7) . . . . ?
C49 C63 C67 C56 -0.1(10) . . . . ?
C50 N7 C40 N6 -10.1(7) . . . . ?
C50 N7 C40 N5 170.4(5) . . . . ?
C50 N7 C45 C49 3.9(6) . . . . ?
C50 N7 C45 C54 -174.7(6) . . . . ?
C50 C46 C49 C45 -1.3(6) . . . . ?
C50 C46 C49 C63 176.1(6) . . . . ?
C50 C46 C70 C60 -0.3(10) . . . . ?
C51 C47 C55 C64 -2.4(9) . . . . ?
C51 C53 C66 C68 176.3(7) . . . . ?
C51 C58 C65 C64 0.4(11) . . . . ?
C52 N11 C42 N5 -178.4(5) . . . . ?
C52 N11 C42 N4 2.1(8) . . . . ?
C53 C48 C59 C69 1.9(9) . . . . ?
C53 C51 C58 C65 -178.6(7) . . . . ?
C53 C66 C68 C69 -0.3(11) . . . . ?
C54 C45 C49 C46 177.2(5) . . . . ?
C54 C45 C49 C63 -0.6(8) . . . . ?
C54 C56 C67 C63 -0.1(10) . . . . ?
C55 C47 C51 C53 -179.5(5) . . . . ?
C55 C47 C51 C58 3.4(9) . . . . ?
C55 C64 C65 C58 0.6(12) . . . . ?
C58 C51 C53 C48 179.2(6) . . . . ?
C58 C51 C53 C66 3.9(11) . . . . ?
C59 C48 C53 C51 -178.3(5) . . . . ?
C59 C48 C53 C66 -2.4(8) . . . . ?
C60 C61 C62 C50 0.2(10) . . . . ?
C61 C60 C70 C46 -1.0(11) . . . . ?
C66 C68 C69 C59 -0.2(12) . . . . ?
C70 C46 C49 C45 -174.8(6) . . . . ?
C70 C46 C49 C63 2.7(11) . . . . ?
C70 C46 C50 N7 178.2(5) . . . . ?
C70 C46 C50 C62 1.6(9) . . . . ?
C70 C60 C61 C62 1.1(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.791(3)
2 0.209(3)

