# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409647'
_audit_update_record             
;
2015-06-30 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H7.20 N0.40'
_chemical_formula_weight         144.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4209(6)
_cell_length_b                   12.0079(11)
_cell_length_c                   21.6114(18)
_cell_angle_alpha                75.523(8)
_cell_angle_beta                 85.392(6)
_cell_angle_gamma                73.484(7)
_cell_volume                     2269.4(3)
_cell_formula_units_Z            10
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2465
_cell_measurement_theta_min      4.2400
_cell_measurement_theta_max      56.6450

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.468
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.85897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            9573
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.953
_diffrn_reflns_theta_max         49.989
_diffrn_reflns_theta_full        49.989
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4648
_reflns_number_gt                2927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4648
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.3349
_refine_ls_wR_factor_gt          0.3147
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4581(5) 0.2870(4) 0.2028(2) 0.0760(13) Uani 1 1 d . . . . .
N2 N 0.3313(5) 0.4726(4) 0.2083(2) 0.0811(14) Uani 1 1 d . . . . .
C1 C 0.3756(6) 0.3974(5) 0.1707(3) 0.0807(17) Uani 1 1 d . . . . .
C2 C 0.4642(6) 0.2931(5) 0.2659(2) 0.0673(14) Uani 1 1 d . . . . .
C3 C 0.3854(6) 0.4073(5) 0.2673(2) 0.0653(14) Uani 1 1 d . . . . .
C4 C 0.3624(6) 0.4496(5) 0.3252(3) 0.0775(16) Uani 1 1 d . . . . .
C5 C 0.2853(7) 0.5668(6) 0.3282(3) 0.0920(19) Uani 1 1 d . . . . .
H5 H 0.2438 0.6228 0.2916 0.110 Uiso 1 1 calc R U . . .
C6 C 0.2717(8) 0.5981(6) 0.3855(4) 0.101(2) Uani 1 1 d . . . . .
H6 H 0.2205 0.6757 0.3876 0.122 Uiso 1 1 calc R U . . .
C7 C 0.3313(9) 0.5180(8) 0.4392(4) 0.107(2) Uani 1 1 d . . . . .
H7 H 0.3213 0.5426 0.4772 0.128 Uiso 1 1 calc R U . . .
C8 C 0.4070(7) 0.4003(7) 0.4395(3) 0.0882(18) Uani 1 1 d . . . . .
C9 C 0.4667(9) 0.3151(8) 0.4969(3) 0.105(2) Uani 1 1 d . . . . .
H9 H 0.4557 0.3378 0.5355 0.126 Uiso 1 1 calc R U . . .
C10 C 0.5383(8) 0.2024(8) 0.4947(3) 0.102(2) Uani 1 1 d . . . . .
H10 H 0.5729 0.1472 0.5327 0.122 Uiso 1 1 calc R U . . .
C11 C 0.5630(7) 0.1650(6) 0.4383(3) 0.0818(17) Uani 1 1 d . . . . .
C12 C 0.6406(7) 0.0463(7) 0.4375(3) 0.099(2) Uani 1 1 d . . . . .
H12 H 0.6756 -0.0081 0.4755 0.118 Uiso 1 1 calc R U . . .
C13 C 0.6654(7) 0.0095(6) 0.3807(3) 0.100(2) Uani 1 1 d . . . . .
H13 H 0.7197 -0.0686 0.3812 0.119 Uiso 1 1 calc R U . . .
C14 C 0.6102(6) 0.0876(5) 0.3228(3) 0.0768(16) Uani 1 1 d . . . . .
H14 H 0.6256 0.0614 0.2851 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5306(6) 0.2074(5) 0.3222(3) 0.0710(15) Uani 1 1 d . . . . .
C16 C 0.5069(6) 0.2451(5) 0.3794(2) 0.0715(16) Uani 1 1 d . . . . .
C17 C 0.4267(6) 0.3658(5) 0.3809(3) 0.0740(16) Uani 1 1 d . . . . .
C18 C 0.5263(7) 0.1858(6) 0.1786(3) 0.0839(18) Uani 1 1 d . . . . .
C19 C 0.6722(8) 0.1675(6) 0.1569(3) 0.099(2) Uani 1 1 d . . . . .
H19 H 0.7240 0.2227 0.1573 0.119 Uiso 1 1 calc R U . . .
C20 C 0.7395(13) 0.0659(10) 0.1347(4) 0.154(4) Uani 1 1 d . . . . .
H20 H 0.8375 0.0511 0.1207 0.185 Uiso 1 1 calc R U . . .
C21 C 0.657(2) -0.0146(11) 0.1338(6) 0.186(6) Uani 1 1 d . . . . .
H21 H 0.6997 -0.0803 0.1166 0.223 Uiso 1 1 calc R U . . .
C22 C 0.5124(19) 0.0011(12) 0.1579(7) 0.195(6) Uani 1 1 d . . . . .
H22 H 0.4609 -0.0555 0.1604 0.234 Uiso 1 1 calc R U . . .
C23 C 0.4505(11) 0.1044(9) 0.1778(4) 0.132(3) Uani 1 1 d . . . . .
H23 H 0.3521 0.1199 0.1913 0.158 Uiso 1 1 calc R U . . .
C24 C 0.3322(7) 0.4320(5) 0.1026(3) 0.0806(17) Uani 1 1 d . . . . .
C25 C 0.3982(10) 0.3737(8) 0.0575(3) 0.151(4) Uani 1 1 d . . . . .
H25 H 0.4781 0.3062 0.0682 0.181 Uiso 1 1 calc R U . . .
C26 C 0.3464(10) 0.4147(8) -0.0056(3) 0.145(4) Uani 1 1 d . . . . .
H26 H 0.3901 0.3693 -0.0347 0.174 Uiso 1 1 calc R U . . .
C27 C 0.2404(7) 0.5128(6) -0.0262(3) 0.0840(17) Uani 1 1 d . . . . .
C28 C 0.1729(9) 0.5681(7) 0.0196(3) 0.125(3) Uani 1 1 d . . . . .
H28 H 0.0926 0.6352 0.0087 0.149 Uiso 1 1 calc R U . . .
C29 C 0.2192(9) 0.5284(7) 0.0823(3) 0.125(3) Uani 1 1 d . . . . .
H29 H 0.1693 0.5708 0.1119 0.150 Uiso 1 1 calc R U . . .
C30 C 0.1929(7) 0.5570(5) -0.0932(3) 0.0851(18) Uani 1 1 d . . . . .
C31 C 0.2861(7) 0.5312(6) -0.1435(3) 0.0860(18) Uani 1 1 d . . . . .
H31 H 0.3831 0.4854 -0.1345 0.103 Uiso 1 1 calc R U . . .
C32 C 0.2420(7) 0.5700(5) -0.2063(3) 0.0827(17) Uani 1 1 d . . . . .
H32 H 0.3087 0.5480 -0.2381 0.099 Uiso 1 1 calc R U . . .
C33 C 0.0983(6) 0.6420(5) -0.2232(3) 0.0769(16) Uani 1 1 d . . . . .
C34 C 0.0024(7) 0.6680(6) -0.1734(3) 0.096(2) Uani 1 1 d . . . . .
H34 H -0.0940 0.7150 -0.1828 0.116 Uiso 1 1 calc R U . . .
C35 C 0.0457(7) 0.6260(6) -0.1091(3) 0.099(2) Uani 1 1 d . . . . .
H35 H -0.0224 0.6435 -0.0769 0.119 Uiso 1 1 calc R U . . .
C36 C 0.0474(6) 0.6904(5) -0.2899(3) 0.0711(15) Uani 1 1 d . . . . .
C37 C 0.0783(6) 0.6250(5) -0.3336(3) 0.0791(17) Uani 1 1 d . . . . .
C38 C -0.0414(6) 0.8181(5) -0.3050(3) 0.0748(16) Uani 1 1 d . . . . .
C42 C -0.2638(8) 0.9705(8) -0.3445(4) 0.123(3) Uani 1 1 d . . . . .
H42 H -0.3551 0.9929 -0.3643 0.148 Uiso 1 1 calc R U . . .
C43 C -0.1802(6) 0.8523(6) -0.3338(3) 0.0841(18) Uani 1 1 d . . . . .
H43 H -0.2158 0.7960 -0.3456 0.101 Uiso 1 1 calc R U . . .
C44 C 0.0460(6) 0.6800(5) -0.4033(3) 0.0792(17) Uani 1 1 d . . . . .
C45 C 0.0880(7) 0.7786(6) -0.4361(3) 0.0887(18) Uani 1 1 d . . . . .
H45 H 0.1386 0.8134 -0.4145 0.106 Uiso 1 1 calc R U . . .
C46 C 0.0580(8) 0.8280(6) -0.4995(3) 0.0923(19) Uani 1 1 d . . . . .
H46 H 0.0877 0.8953 -0.5209 0.111 Uiso 1 1 calc R U . . .
C47 C -0.0181(8) 0.7751(8) -0.5314(3) 0.107(2) Uani 1 1 d . . . . .
H47 H -0.0412 0.8084 -0.5744 0.129 Uiso 1 1 calc R U . . .
C48 C -0.0586(7) 0.6761(7) -0.5006(3) 0.099(2) Uani 1 1 d . . . . .
H48 H -0.1068 0.6401 -0.5225 0.119 Uiso 1 1 calc R U . . .
C49 C -0.0287(7) 0.6294(6) -0.4375(3) 0.0919(19) Uani 1 1 d . . . . .
H49 H -0.0585 0.5620 -0.4165 0.110 Uiso 1 1 calc R U . . .
C50 C 0.1436(7) 0.4919(6) -0.3168(3) 0.0867(18) Uani 1 1 d . . . . .
C51 C 0.2723(9) 0.4396(7) -0.3456(3) 0.109(2) Uani 1 1 d . . . . .
H51 H 0.3184 0.4877 -0.3763 0.131 Uiso 1 1 calc R U . . .
C52 C 0.3346(11) 0.3172(8) -0.3300(4) 0.136(3) Uani 1 1 d . . . . .
H52 H 0.4227 0.2825 -0.3491 0.163 Uiso 1 1 calc R U . . .
C53 C 0.2647(16) 0.2503(8) -0.2868(6) 0.156(4) Uani 1 1 d . . . . .
H53 H 0.3053 0.1678 -0.2758 0.187 Uiso 1 1 calc R U . . .
C54 C 0.1318(13) 0.3004(8) -0.2574(5) 0.139(3) Uani 1 1 d . . . . .
H54 H 0.0827 0.2530 -0.2279 0.166 Uiso 1 1 calc R U . . .
C55 C 0.0806(8) 0.4154(7) -0.2732(3) 0.103(2) Uani 1 1 d . . . . .
H55 H -0.0064 0.4490 -0.2532 0.124 Uiso 1 1 calc R U . . .
C39 C -0.0003(8) 0.9059(6) -0.2871(3) 0.096(2) Uani 1 1 d . . . . .
H39 H 0.0891 0.8845 -0.2659 0.115 Uiso 1 1 calc R U . . .
C40 C -0.0808(10) 1.0213(7) -0.2981(4) 0.113(2) Uani 1 1 d . . . . .
H40 H -0.0448 1.0775 -0.2863 0.136 Uiso 1 1 calc R U . . .
C41 C -0.2157(11) 1.0551(7) -0.3268(4) 0.126(3) Uani 1 1 d . . . . .
H41 H -0.2734 1.1340 -0.3340 0.151 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.373(7) . ?
N1 C2 1.390(7) . ?
N1 C18 1.407(7) . ?
N2 C1 1.323(7) . ?
N2 C3 1.370(6) . ?
C1 C24 1.482(8) . ?
C2 C3 1.367(7) . ?
C2 C15 1.437(7) . ?
C3 C4 1.442(8) . ?
C4 C5 1.404(8) . ?
C4 C17 1.413(8) . ?
C5 C6 1.368(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.350(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(9) . ?
C7 H7 0.9300 . ?
C8 C17 1.411(8) . ?
C8 C9 1.433(9) . ?
C9 C10 1.340(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(9) . ?
C11 C16 1.424(8) . ?
C12 C13 1.385(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(8) . ?
C16 C17 1.439(8) . ?
C18 C23 1.369(11) . ?
C18 C19 1.391(9) . ?
C19 C20 1.388(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.337(8) . ?
C24 C25 1.351(9) . ?
C25 C26 1.405(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.313(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.347(9) . ?
C27 C30 1.469(8) . ?
C28 C29 1.381(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.382(8) . ?
C30 C35 1.417(8) . ?
C31 C32 1.377(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(8) . ?
C33 C36 1.475(8) . ?
C34 C35 1.405(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.339(8) . ?
C36 C38 1.491(8) . ?
C37 C50 1.500(8) . ?
C37 C44 1.503(8) . ?
C38 C39 1.367(8) . ?
C38 C43 1.401(8) . ?
C42 C41 1.367(12) . ?
C42 C43 1.385(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.365(8) . ?
C44 C49 1.401(8) . ?
C45 C46 1.368(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.398(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.350(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.368(9) . ?
C50 C51 1.377(9) . ?
C51 C52 1.384(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.334(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.403(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.291(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C39 C40 1.349(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(11) . ?
C40 H40 0.9300 . ?
C41 H41 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
C1 N1 C2 106.3(5) . . ?
C1 N1 C18 128.5(5) . . ?
C2 N1 C18 125.2(4) . . ?
C1 N2 C3 104.6(4) . . ?
N2 C1 N1 112.2(5) . . ?
N2 C1 C24 121.6(5) . . ?
N1 C1 C24 126.1(6) . . ?
C3 C2 N1 105.1(4) . . ?
C3 C2 C15 121.9(5) . . ?
N1 C2 C15 133.0(5) . . ?
C2 C3 N2 111.7(4) . . ?
C2 C3 C4 122.6(5) . . ?
N2 C3 C4 125.7(5) . . ?
C5 C4 C17 119.8(6) . . ?
C5 C4 C3 124.2(5) . . ?
C17 C4 C3 116.0(5) . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 122.3(6) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C17 118.1(6) . . ?
C7 C8 C9 122.0(7) . . ?
C17 C8 C9 119.8(7) . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.6(6) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 C16 120.7(6) . . ?
C12 C11 C16 118.1(6) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 C2 116.8(5) . . ?
C14 C15 C2 123.4(5) . . ?
C15 C16 C11 120.9(6) . . ?
C15 C16 C17 121.4(5) . . ?
C11 C16 C17 117.7(5) . . ?
C8 C17 C4 119.2(6) . . ?
C8 C17 C16 119.5(5) . . ?
C4 C17 C16 121.3(5) . . ?
C23 C18 C19 120.1(7) . . ?
C23 C18 N1 120.2(7) . . ?
C19 C18 N1 119.7(6) . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 118.8(11) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 122.0(12) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C21 116.4(14) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C22 C23 C18 123.2(10) . . ?
C22 C23 H23 118.4 . . ?
C18 C23 H23 118.4 . . ?
C29 C24 C25 115.3(6) . . ?
C29 C24 C1 119.3(6) . . ?
C25 C24 C1 125.3(6) . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 124.5(7) . . ?
C27 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C26 C27 C28 114.5(6) . . ?
C26 C27 C30 123.5(6) . . ?
C28 C27 C30 122.0(6) . . ?
C27 C28 C29 122.2(6) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 123.1(7) . . ?
C24 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C35 116.4(5) . . ?
C31 C30 C27 122.6(5) . . ?
C35 C30 C27 121.0(6) . . ?
C32 C31 C30 123.1(5) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 116.6(5) . . ?
C34 C33 C36 119.9(5) . . ?
C32 C33 C36 123.5(5) . . ?
C33 C34 C35 122.3(6) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C37 C36 C33 122.8(5) . . ?
C37 C36 C38 122.4(5) . . ?
C33 C36 C38 114.9(5) . . ?
C36 C37 C50 122.8(5) . . ?
C36 C37 C44 122.0(5) . . ?
C50 C37 C44 115.2(5) . . ?
C39 C38 C43 116.2(6) . . ?
C39 C38 C36 123.0(6) . . ?
C43 C38 C36 120.6(5) . . ?
C41 C42 C43 121.7(8) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 119.5(7) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
C45 C44 C49 117.2(5) . . ?
C45 C44 C37 122.6(6) . . ?
C49 C44 C37 120.2(5) . . ?
C44 C45 C46 122.2(6) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C47 118.4(6) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 120.7(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.7(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C44 121.7(6) . . ?
C48 C49 H49 119.1 . . ?
C44 C49 H49 119.1 . . ?
C55 C50 C51 116.0(6) . . ?
C55 C50 C37 123.2(6) . . ?
C51 C50 C37 120.8(6) . . ?
C50 C51 C52 121.4(8) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 118.0(9) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 122.1(9) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 117.0(9) . . ?
C55 C54 H54 121.5 . . ?
C53 C54 H54 121.5 . . ?
C54 C55 C50 125.6(8) . . ?
C54 C55 H55 117.2 . . ?
C50 C55 H55 117.2 . . ?
C40 C39 C38 124.4(7) . . ?
C40 C39 H39 117.8 . . ?
C38 C39 H39 117.8 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.6(8) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?

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
C3 N2 C1 N1 -1.0(6) . . . . ?
C3 N2 C1 C24 176.6(5) . . . . ?
C2 N1 C1 N2 0.9(7) . . . . ?
C18 N1 C1 N2 -178.5(6) . . . . ?
C2 N1 C1 C24 -176.6(6) . . . . ?
C18 N1 C1 C24 4.0(10) . . . . ?
C1 N1 C2 C3 -0.3(6) . . . . ?
C18 N1 C2 C3 179.1(5) . . . . ?
C1 N1 C2 C15 178.6(6) . . . . ?
C18 N1 C2 C15 -2.0(10) . . . . ?
N1 C2 C3 N2 -0.3(6) . . . . ?
C15 C2 C3 N2 -179.4(5) . . . . ?
N1 C2 C3 C4 178.6(5) . . . . ?
C15 C2 C3 C4 -0.4(8) . . . . ?
C1 N2 C3 C2 0.8(6) . . . . ?
C1 N2 C3 C4 -178.1(5) . . . . ?
C2 C3 C4 C5 178.4(5) . . . . ?
N2 C3 C4 C5 -2.7(9) . . . . ?
C2 C3 C4 C17 0.1(8) . . . . ?
N2 C3 C4 C17 178.9(5) . . . . ?
C17 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 -179.1(6) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C5 C6 C7 C8 -1.0(11) . . . . ?
C6 C7 C8 C17 2.7(10) . . . . ?
C6 C7 C8 C9 -178.4(7) . . . . ?
C7 C8 C9 C10 179.8(7) . . . . ?
C17 C8 C9 C10 -1.3(10) . . . . ?
C8 C9 C10 C11 2.7(11) . . . . ?
C9 C10 C11 C12 179.1(6) . . . . ?
C9 C10 C11 C16 -2.6(10) . . . . ?
C10 C11 C12 C13 -179.8(6) . . . . ?
C16 C11 C12 C13 1.9(9) . . . . ?
C11 C12 C13 C14 -2.1(10) . . . . ?
C12 C13 C14 C15 1.5(9) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C15 C2 -177.3(5) . . . . ?
C3 C2 C15 C16 2.0(8) . . . . ?
N1 C2 C15 C16 -176.8(6) . . . . ?
C3 C2 C15 C14 178.6(5) . . . . ?
N1 C2 C15 C14 -0.2(9) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
C2 C15 C16 C11 177.4(5) . . . . ?
C14 C15 C16 C17 180.0(5) . . . . ?
C2 C15 C16 C17 -3.3(8) . . . . ?
C10 C11 C16 C15 -179.5(6) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
C10 C11 C16 C17 1.1(8) . . . . ?
C12 C11 C16 C17 179.5(5) . . . . ?
C7 C8 C17 C4 -3.4(8) . . . . ?
C9 C8 C17 C4 177.7(6) . . . . ?
C7 C8 C17 C16 178.9(5) . . . . ?
C9 C8 C17 C16 -0.1(8) . . . . ?
C5 C4 C17 C8 2.5(8) . . . . ?
C3 C4 C17 C8 -179.1(5) . . . . ?
C5 C4 C17 C16 -179.8(5) . . . . ?
C3 C4 C17 C16 -1.4(8) . . . . ?
C15 C16 C17 C8 -179.2(5) . . . . ?
C11 C16 C17 C8 0.2(8) . . . . ?
C15 C16 C17 C4 3.1(8) . . . . ?
C11 C16 C17 C4 -177.5(5) . . . . ?
C1 N1 C18 C23 -89.5(9) . . . . ?
C2 N1 C18 C23 91.3(7) . . . . ?
C1 N1 C18 C19 91.9(7) . . . . ?
C2 N1 C18 C19 -87.3(8) . . . . ?
C23 C18 C19 C20 -0.3(10) . . . . ?
N1 C18 C19 C20 178.4(6) . . . . ?
C18 C19 C20 C21 1.2(13) . . . . ?
C19 C20 C21 C22 -3.8(19) . . . . ?
C20 C21 C22 C23 5(2) . . . . ?
C21 C22 C23 C18 -4.4(18) . . . . ?
C19 C18 C23 C22 2.0(13) . . . . ?
N1 C18 C23 C22 -176.7(8) . . . . ?
N2 C1 C24 C29 -16.5(10) . . . . ?
N1 C1 C24 C29 160.8(7) . . . . ?
N2 C1 C24 C25 163.5(8) . . . . ?
N1 C1 C24 C25 -19.3(11) . . . . ?
C29 C24 C25 C26 -0.5(14) . . . . ?
C1 C24 C25 C26 179.5(8) . . . . ?
C24 C25 C26 C27 4.3(17) . . . . ?
C25 C26 C27 C28 -5.8(15) . . . . ?
C25 C26 C27 C30 176.9(9) . . . . ?
C26 C27 C28 C29 4.2(13) . . . . ?
C30 C27 C28 C29 -178.5(8) . . . . ?
C25 C24 C29 C28 -1.0(13) . . . . ?
C1 C24 C29 C28 179.0(8) . . . . ?
C27 C28 C29 C24 -0.9(15) . . . . ?
C26 C27 C30 C31 -26.4(12) . . . . ?
C28 C27 C30 C31 156.6(7) . . . . ?
C26 C27 C30 C35 151.5(8) . . . . ?
C28 C27 C30 C35 -25.5(11) . . . . ?
C35 C30 C31 C32 0.6(10) . . . . ?
C27 C30 C31 C32 178.6(6) . . . . ?
C30 C31 C32 C33 1.7(10) . . . . ?
C31 C32 C33 C34 -2.3(10) . . . . ?
C31 C32 C33 C36 177.2(6) . . . . ?
C32 C33 C34 C35 0.6(10) . . . . ?
C36 C33 C34 C35 -178.9(6) . . . . ?
C33 C34 C35 C30 1.7(11) . . . . ?
C31 C30 C35 C34 -2.3(10) . . . . ?
C27 C30 C35 C34 179.7(6) . . . . ?
C34 C33 C36 C37 -136.9(7) . . . . ?
C32 C33 C36 C37 43.6(9) . . . . ?
C34 C33 C36 C38 43.1(8) . . . . ?
C32 C33 C36 C38 -136.4(6) . . . . ?
C33 C36 C37 C50 11.1(9) . . . . ?
C38 C36 C37 C50 -168.9(5) . . . . ?
C33 C36 C37 C44 -170.5(5) . . . . ?
C38 C36 C37 C44 9.5(9) . . . . ?
C37 C36 C38 C39 -133.4(7) . . . . ?
C33 C36 C38 C39 46.6(7) . . . . ?
C37 C36 C38 C43 52.4(8) . . . . ?
C33 C36 C38 C43 -127.6(6) . . . . ?
C41 C42 C43 C38 -1.0(10) . . . . ?
C39 C38 C43 C42 2.3(9) . . . . ?
C36 C38 C43 C42 176.9(5) . . . . ?
C36 C37 C44 C45 49.6(9) . . . . ?
C50 C37 C44 C45 -131.9(6) . . . . ?
C36 C37 C44 C49 -131.1(7) . . . . ?
C50 C37 C44 C49 47.4(8) . . . . ?
C49 C44 C45 C46 0.7(10) . . . . ?
C37 C44 C45 C46 180.0(6) . . . . ?
C44 C45 C46 C47 0.0(10) . . . . ?
C45 C46 C47 C48 -1.3(10) . . . . ?
C46 C47 C48 C49 1.8(11) . . . . ?
C47 C48 C49 C44 -1.1(11) . . . . ?
C45 C44 C49 C48 -0.1(10) . . . . ?
C37 C44 C49 C48 -179.5(6) . . . . ?
C36 C37 C50 C55 55.5(9) . . . . ?
C44 C37 C50 C55 -123.0(7) . . . . ?
C36 C37 C50 C51 -125.1(7) . . . . ?
C44 C37 C50 C51 56.4(8) . . . . ?
C55 C50 C51 C52 -1.3(11) . . . . ?
C37 C50 C51 C52 179.3(7) . . . . ?
C50 C51 C52 C53 1.3(13) . . . . ?
C51 C52 C53 C54 0.0(16) . . . . ?
C52 C53 C54 C55 -1.2(16) . . . . ?
C53 C54 C55 C50 1.2(14) . . . . ?
C51 C50 C55 C54 0.0(12) . . . . ?
C37 C50 C55 C54 179.4(7) . . . . ?
C43 C38 C39 C40 -3.2(10) . . . . ?
C36 C38 C39 C40 -177.6(6) . . . . ?
C38 C39 C40 C41 2.6(12) . . . . ?
C43 C42 C41 C40 0.4(12) . . . . ?
C39 C40 C41 C42 -1.1(13) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.078



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.019 0.000 0.000 465 121 ' '
_platon_squeeze_details          
;
;
