# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2018

####################################################################### 
# 
# 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_P10
_database_code_depnum_ccdc_archive 'CCDC 1538700'
_audit_update_record             
;
2017-03-17 deposited with the CCDC.
2018-03-04 downloaded from the CCDC.
;
_audit_creation_method           maXus
_chemical_compound_source        'Local laboratory'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_diffrn_ambient_temperature      183(2)
_cell_measurement_temperature    183
_refine_ls_hydrogen_treatment    constr


# Submission details
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all


_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.07689
_diffrn_orient_matrix_UB_12      0.00143
_diffrn_orient_matrix_UB_13      -0.08304
_diffrn_orient_matrix_UB_21      0.04240
_diffrn_orient_matrix_UB_22      -0.10425
_diffrn_orient_matrix_UB_23      -0.03125
_diffrn_orient_matrix_UB_31      -0.04284
_diffrn_orient_matrix_UB_32      -0.03504
_diffrn_orient_matrix_UB_33      -0.07788

_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
?
;
_chemical_formula_weight         390.486
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z

_symmetry_space_group_name_H-M   'P -1          '
_symmetry_cell_setting           Triclinic
_chemical_formula_moiety         'C27 H22 N2 O '
_chemical_formula_sum            'C27 H22 N2 O '
_chemical_name_systematic        
3-(N'-phenyl)piperazino-7H-benzo[de]anthracen-7-one
_cell_length_a                   9.9040(3)
_cell_length_b                   9.9455(4)
_cell_length_c                   11.4559(5)
_cell_angle_alpha                107.381(2)
_cell_angle_beta                 98.533(2)
_cell_angle_gamma                111.288(2)
_cell_volume                     960.64(6)
_diffrn_reflns_number            7401
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_full        29.0
_cell_measurement_reflns_used    13479
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      27.5
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_diffrn_reflns_av_R_equivalents  0.050
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_F_000             412

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 'Waasmaier & Kirfel, 1995'
'H ' 'H ' 0.0000 0.0000 'Waasmaier & Kirfel, 1995'
'N ' 'N ' 0.0061 0.0033 'Waasmaier & Kirfel, 1995'
'O ' 'O ' 0.0106 0.0060 'Waasmaier & Kirfel, 1995'

# Refinement statistics
_reflns_d_resolution_low         2.10
_reflns_d_resolution_high        0.62
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_refine_ls_matrix_type           full
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.005
_reflns_number_total             4915
_refine_ls_R_factor_all          0.109
_refine_ls_wR_factor_all         0.291
_refine_ls_goodness_of_fit_all   1.126
_reflns_number_gt                2882
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_gt          0.283
_refine_ls_goodness_of_fit_gt    1.199
_refine_ls_number_reflns         2866
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_number_constraints    22
_refine_ls_wR_factor_ref         0.283
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_structure_factor_coef F^2^
_refine_special_details          
;
 Refinement on F².
;
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
; w = 1 / ( s²(Fo²) + 0.10000 * Fo²)
;
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_atom_sites_solution_hydrogens   'geom, diff'
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.60
_refine_diff_density_rms         0.19
#==================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
C15 0.3270(2) 0.5036(2) 0.42595(19) 0.0236(10) 1.00 Uij
N18 0.16358(19) 0.4590(2) 0.69452(16) 0.0290(9) 1.00 Uij
C12 0.5151(2) 0.7346(3) 0.4015(2) 0.0265(11) 1.00 Uij
N21 -0.03293(19) 0.35381(19) 0.83977(16) 0.0255(9) 1.00 Uij
C1 0.4413(3) 0.7507(2) 0.6035(2) 0.0334(11) 1.00 Uij
C16 0.4273(2) 0.6654(2) 0.4794(2) 0.0250(11) 1.00 Uij
C3 0.2536(2) 0.5303(2) 0.6266(2) 0.0249(10) 1.00 Uij
C6 0.2222(3) 0.2476(3) 0.2546(2) 0.0317(12) 1.00 Uij
C17 0.2419(2) 0.4337(2) 0.50007(19) 0.0238(10) 1.00 Uij
C7 0.3957(2) 0.4724(3) 0.2195(2) 0.0301(12) 1.00 Uij
O30 0.37885(19) 0.39072(19) 0.10914(14) 0.0420(10) 1.00 Uij
C10 0.6976(3) 0.9568(3) 0.3746(2) 0.0372(13) 1.00 Uij
C24 -0.1166(2) 0.2480(2) 0.89034(19) 0.0249(11) 1.00 Uij
C29 -0.2757(2) 0.1828(3) 0.8504(2) 0.0300(11) 1.00 Uij
C13 0.4992(2) 0.6409(3) 0.2761(2) 0.0276(12) 1.00 Uij
C4 0.1545(2) 0.2709(3) 0.4499(2) 0.0330(11) 1.00 Uij
C19 0.2140(2) 0.5330(2) 0.8341(2) 0.0305(11) 1.00 Uij
C14 0.3116(2) 0.4055(3) 0.3004(2) 0.0264(11) 1.00 Uij
C8 0.5829(3) 0.7065(3) 0.2027(2) 0.0349(13) 1.00 Uij
C11 0.6149(3) 0.8939(3) 0.4487(2) 0.0328(12) 1.00 Uij
C20 0.1321(2) 0.4156(2) 0.8877(2) 0.0261(10) 1.00 Uij
C2 0.3559(3) 0.6853(3) 0.6761(2) 0.0335(11) 1.00 Uij
C22 -0.0862(2) 0.2979(3) 0.6996(2) 0.0316(11) 1.00 Uij
C5 0.1444(3) 0.1789(3) 0.3297(2) 0.0365(12) 1.00 Uij
C25 -0.0486(2) 0.2063(3) 0.9806(2) 0.0292(11) 1.00 Uij
C23 0.0014(3) 0.4176(3) 0.6507(2) 0.0309(11) 1.00 Uij
C27 -0.2922(3) 0.0350(3) 0.9850(2) 0.0320(12) 1.00 Uij
C28 -0.3607(2) 0.0781(2) 0.8977(2) 0.0301(11) 1.00 Uij
C26 -0.1355(3) 0.1017(3) 1.0270(2) 0.0326(12) 1.00 Uij
C9 0.6815(3) 0.8622(3) 0.2516(3) 0.0388(14) 1.00 Uij
H23A -0.031223 0.366472 0.549906 0.037782 1.00 Uiso
H23B -0.025067 0.507659 0.674443 0.037782 1.00 Uiso
H2 0.369551 0.756698 0.768650 0.033599 1.00 Uiso
H1 0.500849 0.865807 0.637050 0.033985 1.00 Uiso
H10 0.765734 1.076247 0.423303 0.046112 1.00 Uiso
H27 -0.352424 -0.038855 1.015981 0.037641 1.00 Uiso
H4 0.090712 0.230137 0.500764 0.033781 1.00 Uiso
H6 0.201069 0.173939 0.164874 0.036143 1.00 Uiso
H9 0.740812 0.906216 0.201914 0.050408 1.00 Uiso
H22A -0.075808 0.198465 0.663977 0.036121 1.00 Uiso
H22B -0.196874 0.259881 0.673267 0.036121 1.00 Uiso
H5 0.084605 0.067940 0.296891 0.035313 1.00 Uiso
H8 0.562468 0.643125 0.113206 0.044539 1.00 Uiso
H20A 0.175591 0.333888 0.865073 0.031374 1.00 Uiso
H20B 0.167363 0.470248 0.986477 0.031374 1.00 Uiso
H25 0.059708 0.248629 1.010648 0.033253 1.00 Uiso
H11 0.630702 0.963494 0.539110 0.039668 1.00 Uiso
H29 -0.339338 0.207573 0.784051 0.035517 1.00 Uiso
H26 -0.086571 0.075380 1.092082 0.038115 1.00 Uiso
H19A 0.198501 0.631109 0.865262 0.032086 1.00 Uiso
H19B 0.328264 0.567646 0.860353 0.032086 1.00 Uiso
H28 -0.472145 0.034450 0.869326 0.034783 1.00 Uiso



loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C15 C16 C12 179.4(3) . . . . ?
C17 C15 C16 C1 0.9(2) . . . . ?
C16 C15 C17 C3 2.9(2) . . . . ?
C16 C15 C17 C4 -174.0(3) . . . . ?
C14 C15 C16 C12 1.5(2) . . . . ?
C14 C15 C16 C1 -176.9(3) . . . . ?
C16 C15 C14 C6 175.3(3) . . . . ?
C16 C15 C14 C7 -2.8(2) . . . . ?
C14 C15 C17 C3 -179.1(3) . . . . ?
C17 C15 C14 C6 -2.6(2) . . . . ?
C17 C15 C14 C7 179.3(3) . . . . ?
C14 C15 C17 C4 3.9(2) . . . . ?
C19 N18 C3 C17 156.0(3) . . . . ?
C3 N18 C19 C20 -162.5(2) . . . . ?
C19 N18 C3 C2 -21.4(2) . . . . ?
C23 N18 C3 C17 -73.4(2) . . . . ?
C23 N18 C3 C2 109.2(3) . . . . ?
C3 N18 C23 C22 161.2(3) . . . . ?
C23 N18 C19 C20 63.7(2) . . . . ?
C19 N18 C23 C22 -63.7(2) . . . . ?
C13 C12 C16 C15 0.0(2) . . . . ?
C13 C12 C16 C1 178.4(3) . . . . ?
C16 C12 C13 C7 -0.2(2) . . . . ?
C16 C12 C13 C8 -179.8(3) . . . . ?
C11 C12 C16 C15 179.4(3) . . . . ?
C11 C12 C16 C1 -2.2(2) . . . . ?
C16 C12 C11 C10 179.4(4) . . . . ?
C11 C12 C13 C7 -179.6(3) . . . . ?
C13 C12 C11 C10 -1.1(2) . . . . ?
C11 C12 C13 C8 0.8(2) . . . . ?
C20 N21 C24 C29 179.8(3) . . . . ?
C24 N21 C20 C19 -177.5(2) . . . . ?
C20 N21 C24 C25 0.9(2) . . . . ?
C22 N21 C24 C29 -48.6(2) . . . . ?
C22 N21 C24 C25 132.4(3) . . . . ?
C24 N21 C22 C23 177.3(3) . . . . ?
C22 N21 C20 C19 50.3(2) . . . . ?
C20 N21 C22 C23 -49.8(2) . . . . ?
C2 C1 C16 C15 -2.8(2) . . . . ?
C2 C1 C16 C12 178.9(3) . . . . ?
C16 C1 C2 C3 0.6(2) . . . . ?
C12 C16 C15 C17 179.4(3) . . . . ?
C15 C16 C12 C13 0.0(2) . . . . ?
C12 C16 C15 C14 1.5(2) . . . . ?
C15 C16 C12 C11 179.4(3) . . . . ?
C1 C16 C15 C17 0.9(2) . . . . ?
C1 C16 C15 C14 -176.9(3) . . . . ?
C15 C16 C1 C2 -2.8(2) . . . . ?
C1 C16 C12 C13 178.4(3) . . . . ?
C1 C16 C12 C11 -2.2(2) . . . . ?
C12 C16 C1 C2 178.9(3) . . . . ?
N18 C3 C17 C15 177.3(3) . . . . ?
N18 C3 C17 C4 -5.8(2) . . . . ?
C17 C3 N18 C19 156.0(3) . . . . ?
C17 C3 N18 C23 -73.4(2) . . . . ?
N18 C3 C2 C1 -179.2(3) . . . . ?
C2 C3 N18 C19 -21.4(2) . . . . ?
C2 C3 N18 C23 109.2(3) . . . . ?
C2 C3 C17 C15 -5.1(2) . . . . ?
C17 C3 C2 C1 3.4(2) . . . . ?
C2 C3 C17 C4 171.8(3) . . . . ?
C5 C6 C14 C15 -0.1(2) . . . . ?
C5 C6 C14 C7 178.0(3) . . . . ?
C14 C6 C5 C4 1.6(2) . . . . ?
C15 C17 C3 N18 177.3(3) . . . . ?
C3 C17 C15 C16 2.9(2) . . . . ?
C3 C17 C15 C14 -179.1(3) . . . . ?
C15 C17 C3 C2 -5.1(2) . . . . ?
C4 C17 C15 C16 -174.0(3) . . . . ?
C4 C17 C15 C14 3.9(2) . . . . ?
C15 C17 C4 C5 -2.6(2) . . . . ?
C4 C17 C3 N18 -5.8(2) . . . . ?
C4 C17 C3 C2 171.8(3) . . . . ?
C3 C17 C4 C5 -179.5(3) . . . . ?
O30 C7 C13 C12 178.4(3) . . . . ?
O30 C7 C13 C8 -2.0(2) . . . . ?
O30 C7 C14 C15 -177.0(3) . . . . ?
O30 C7 C14 C6 4.9(2) . . . . ?
C13 C7 C14 C15 2.6(2) . . . . ?
C14 C7 C13 C12 -1.1(2) . . . . ?
C13 C7 C14 C6 -175.6(3) . . . . ?
C14 C7 C13 C8 178.5(3) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C11 C10 C9 C8 0.4(2) . . . . ?
C29 C24 N21 C20 179.8(3) . . . . ?
C29 C24 N21 C22 -48.6(2) . . . . ?
N21 C24 C29 C28 179.6(3) . . . . ?
C25 C24 N21 C20 0.9(2) . . . . ?
C25 C24 N21 C22 132.4(3) . . . . ?
N21 C24 C25 C26 -179.8(3) . . . . ?
C25 C24 C29 C28 -1.4(2) . . . . ?
C29 C24 C25 C26 1.2(2) . . . . ?
C28 C29 C24 N21 179.6(3) . . . . ?
C28 C29 C24 C25 -1.4(2) . . . . ?
C24 C29 C28 C27 0.0(2) . . . . ?
C7 C13 C12 C16 -0.2(2) . . . . ?
C12 C13 C7 O30 178.4(3) . . . . ?
C12 C13 C7 C14 -1.1(2) . . . . ?
C7 C13 C12 C11 -179.6(3) . . . . ?
C8 C13 C12 C16 -179.8(3) . . . . ?
C8 C13 C12 C11 0.8(2) . . . . ?
C12 C13 C8 C9 0.2(2) . . . . ?
C8 C13 C7 O30 -2.0(2) . . . . ?
C8 C13 C7 C14 178.5(3) . . . . ?
C7 C13 C8 C9 -179.5(4) . . . . ?
C5 C4 C17 C15 -2.6(2) . . . . ?
C5 C4 C17 C3 -179.5(3) . . . . ?
C17 C4 C5 C6 -0.1(2) . . . . ?
N18 C19 C20 N21 -57.3(2) . . . . ?
C20 C19 N18 C3 -162.5(2) . . . . ?
C20 C19 N18 C23 63.7(2) . . . . ?
C6 C14 C15 C16 175.3(3) . . . . ?
C6 C14 C15 C17 -2.6(2) . . . . ?
C15 C14 C6 C5 -0.1(2) . . . . ?
C7 C14 C15 C16 -2.8(2) . . . . ?
C7 C14 C15 C17 179.3(3) . . . . ?
C15 C14 C7 O30 -177.0(3) . . . . ?
C15 C14 C7 C13 2.6(2) . . . . ?
C6 C14 C7 O30 4.9(2) . . . . ?
C6 C14 C7 C13 -175.6(3) . . . . ?
C7 C14 C6 C5 178.0(3) . . . . ?
C9 C8 C13 C12 0.2(2) . . . . ?
C9 C8 C13 C7 -179.5(4) . . . . ?
C13 C8 C9 C10 -0.7(2) . . . . ?
C10 C11 C12 C16 179.4(4) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C12 C11 C10 C9 0.6(2) . . . . ?
N21 C20 C19 N18 -57.3(2) . . . . ?
C19 C20 N21 C24 -177.5(2) . . . . ?
C19 C20 N21 C22 50.3(2) . . . . ?
C1 C2 C3 N18 -179.2(3) . . . . ?
C3 C2 C1 C16 0.6(2) . . . . ?
C1 C2 C3 C17 3.4(2) . . . . ?
N21 C22 C23 N18 56.6(2) . . . . ?
C23 C22 N21 C24 177.3(3) . . . . ?
C23 C22 N21 C20 -49.8(2) . . . . ?
C6 C5 C4 C17 -0.1(2) . . . . ?
C4 C5 C6 C14 1.6(2) . . . . ?
C26 C25 C24 N21 -179.8(3) . . . . ?
C26 C25 C24 C29 1.2(2) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
N18 C23 C22 N21 56.6(2) . . . . ?
C22 C23 N18 C3 161.2(3) . . . . ?
C22 C23 N18 C19 -63.7(2) . . . . ?
C26 C27 C28 C29 1.5(2) . . . . ?
C28 C27 C26 C25 -1.6(2) . . . . ?
C27 C28 C29 C24 0.0(2) . . . . ?
C29 C28 C27 C26 1.5(2) . . . . ?
C27 C26 C25 C24 0.3(2) . . . . ?
C25 C26 C27 C28 -1.6(2) . . . . ?
C10 C9 C8 C13 -0.7(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?

_geom_special_details            
;
All standard uncertainties (except dihedral angles between
l.s. planes) are estimated using the full covariance matrix.
The standard uncertainties in cell dimensions are are used in
calculating the standard uncertainties of bond distances,
angles and torsion angles. Angles between l.s. planes have
standard uncertainties calculated from atomic positional
standard uncertainties; the errors in cell dimensions are
not used in this case.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 C16 1.422(3) . . ?
C15 C17 1.433(3) . . ?
C15 C14 1.425(3) . . ?
N18 C3 1.407(3) . . ?
N18 C19 1.463(3) . . ?
N18 C23 1.469(3) . . ?
C12 C16 1.479(3) . . ?
C12 C13 1.409(3) . . ?
C12 C11 1.405(3) . . ?
N21 C24 1.415(3) . . ?
N21 C20 1.467(3) . . ?
N21 C22 1.472(3) . . ?
C1 C16 1.377(3) . . ?
C1 C2 1.401(3) . . ?
C3 C17 1.440(3) . . ?
C3 C2 1.378(3) . . ?
C6 C14 1.374(3) . . ?
C6 C5 1.402(3) . . ?
C17 C4 1.407(3) . . ?
C7 O30 1.229(3) . . ?
C7 C13 1.478(3) . . ?
C7 C14 1.481(3) . . ?
C10 C11 1.391(3) . . ?
C10 C9 1.389(4) . . ?
C24 C29 1.407(3) . . ?
C24 C25 1.396(3) . . ?
C29 C28 1.387(3) . . ?
C13 C8 1.401(3) . . ?
C4 C5 1.372(3) . . ?
C19 C20 1.513(3) . . ?
C8 C9 1.374(4) . . ?
C22 C23 1.509(3) . . ?
C25 C26 1.386(3) . . ?
C27 C28 1.382(4) . . ?
C27 C26 1.386(3) . . ?
C1 H1 0.993 . . ?
C6 H6 1.006 . . ?
C10 H10 1.043 . . ?
C29 H29 1.057 . . ?
C4 H4 0.984 . . ?
C19 H19A 1.010 . . ?
C19 H19B 1.022 . . ?
C8 H8 0.974 . . ?
C20 H20A 1.037 . . ?
C20 H20B 1.037 . . ?
C2 H2 1.041 . . ?
C22 H22A 1.001 . . ?
C22 H22B 0.984 . . ?
C5 H5 0.960 . . ?
C25 H25 0.962 . . ?
C23 H23A 1.057 . . ?
C23 H23B 0.996 . . ?
C27 H27 0.961 . . ?
C28 H28 0.987 . . ?
C26 H26 0.980 . . ?
C9 H9 0.958 . . ?


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C15 C17 120.1(2) . . . ?
C16 C15 C14 121.7(2) . . . ?
C17 C15 C14 118.1(2) . . . ?
C3 N18 C19 118.0(2) . . . ?
C3 N18 C23 115.7(2) . . . ?
C19 N18 C23 108.4(2) . . . ?
C16 C12 C13 120.2(2) . . . ?
C16 C12 C11 121.7(2) . . . ?
C13 C12 C11 118.0(2) . . . ?
C24 N21 C20 115.0(2) . . . ?
C24 N21 C22 113.7(2) . . . ?
C20 N21 C22 112.3(2) . . . ?
C16 C1 C2 122.4(2) . . . ?
C15 C16 C12 119.1(2) . . . ?
C15 C16 C1 118.2(2) . . . ?
C12 C16 C1 122.6(2) . . . ?
N18 C3 C17 117.9(2) . . . ?
N18 C3 C2 123.7(2) . . . ?
C17 C3 C2 118.4(2) . . . ?
C14 C6 C5 121.1(2) . . . ?
C15 C17 C3 119.4(2) . . . ?
C15 C17 C4 119.1(2) . . . ?
C3 C17 C4 121.4(2) . . . ?
O30 C7 C13 121.5(2) . . . ?
O30 C7 C14 121.0(2) . . . ?
C13 C7 C14 117.5(2) . . . ?
C11 C10 C9 120.1(2) . . . ?
N21 C24 C29 119.2(2) . . . ?
N21 C24 C25 123.0(2) . . . ?
C29 C24 C25 117.7(2) . . . ?
C24 C29 C28 120.6(2) . . . ?
C12 C13 C7 121.2(2) . . . ?
C12 C13 C8 120.2(2) . . . ?
C7 C13 C8 118.7(2) . . . ?
C17 C4 C5 121.4(2) . . . ?
N18 C19 C20 108.9(2) . . . ?
C15 C14 C6 120.5(2) . . . ?
C15 C14 C7 120.2(2) . . . ?
C6 C14 C7 119.3(2) . . . ?
C13 C8 C9 120.8(2) . . . ?
C12 C11 C10 121.0(2) . . . ?
N21 C20 C19 112.1(2) . . . ?
C1 C2 C3 121.2(2) . . . ?
N21 C22 C23 111.7(2) . . . ?
C6 C5 C4 119.7(2) . . . ?
C24 C25 C26 120.8(2) . . . ?
N18 C23 C22 109.5(2) . . . ?
C28 C27 C26 118.4(2) . . . ?
C29 C28 C27 121.2(2) . . . ?
C25 C26 C27 121.2(2) . . . ?
C10 C9 C8 119.9(2) . . . ?
C16 C1 H1 118.1 . . . ?
C2 C1 H1 118.7 . . . ?
C14 C6 H6 124.0 . . . ?
C5 C6 H6 114.8 . . . ?
C11 C10 H10 111.4 . . . ?
C9 C10 H10 128.4 . . . ?
C24 C29 H29 124.4 . . . ?
C28 C29 H29 115.0 . . . ?
C17 C4 H4 115.8 . . . ?
C5 C4 H4 122.3 . . . ?
N18 C19 H19A 111.5 . . . ?
N18 C19 H19B 106.0 . . . ?
C20 C19 H19A 112.0 . . . ?
C20 C19 H19B 112.0 . . . ?
H19A C19 H19B 106.3 . . . ?
C13 C8 H8 119.1 . . . ?
C9 C8 H8 119.9 . . . ?
N21 C20 H20A 115.6 . . . ?
N21 C20 H20B 110.2 . . . ?
C19 C20 H20A 103.7 . . . ?
C19 C20 H20B 108.0 . . . ?
H20A C20 H20B 106.7 . . . ?
C1 C2 H2 118.7 . . . ?
C3 C2 H2 120.0 . . . ?
N21 C22 H22A 107.1 . . . ?
N21 C22 H22B 108.7 . . . ?
C23 C22 H22A 111.4 . . . ?
C23 C22 H22B 115.9 . . . ?
H22A C22 H22B 101.3 . . . ?
C6 C5 H5 119.9 . . . ?
C4 C5 H5 120.4 . . . ?
C24 C25 H25 120.3 . . . ?
C26 C25 H25 118.9 . . . ?
N18 C23 H23A 106.7 . . . ?
N18 C23 H23B 114.8 . . . ?
C22 C23 H23A 108.6 . . . ?
C22 C23 H23B 110.0 . . . ?
H23A C23 H23B 107.1 . . . ?
C28 C27 H27 120.4 . . . ?
C26 C27 H27 121.2 . . . ?
C29 C28 H28 119.5 . . . ?
C27 C28 H28 119.3 . . . ?
C25 C26 H26 120.2 . . . ?
C27 C26 H26 118.7 . . . ?
C10 C9 H9 119.5 . . . ?
C8 C9 H9 120.6 . . . ?


loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O30 C20 3.382(3) 1_555 1_554 ?
H8 H29 3.2534 1_555 2_566 ?
H8 H19B 3.1268 1_555 1_554 ?
H20B H29 3.1234 1_555 2_567 ?
H25 H26 3.2079 1_555 2_557 ?
H26 H26 3.2697 1_555 2_557 ?
H28 H28 3.3436 1_555 2_457 ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
