# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_w
_database_code_depnum_ccdc_archive 'CCDC 1446577'
_audit_update_record             
;
2016-01-11 deposited with the CCDC.
2016-03-14 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            'C54 H40 N2'
_chemical_formula_weight         716.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0573(12)
_cell_length_b                   25.485(3)
_cell_length_c                   28.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8120.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59997
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         27.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8577
_reflns_number_gt                4606
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0674P)²+0.5081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8577
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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 0.33600(13) 0.30730(5) 0.64423(5) 0.0440(4) Uani 1 1 d . . . . .
N2 N 0.17624(17) 0.37034(8) 0.73414(7) 0.0813(6) Uani 1 1 d . . . . .
C1 C 0.25289(18) 0.32200(7) 0.67121(7) 0.0540(5) Uani 1 1 d . . . . .
H1 H 0.1732 0.3156 0.6626 0.065 Uiso 1 1 calc R U . . .
C2 C 0.27496(19) 0.34867(7) 0.71552(6) 0.0541(5) Uani 1 1 d . . . . .
C3 C 0.1896(3) 0.39799(10) 0.77313(9) 0.0875(8) Uani 1 1 d . . . . .
H3 H 0.1217 0.4138 0.7861 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2962(2) 0.40408(9) 0.79453(8) 0.0756(7) Uani 1 1 d . . . . .
H4 H 0.3013 0.4237 0.8216 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3964(2) 0.38148(9) 0.77647(7) 0.0757(7) Uani 1 1 d . . . . .
H5 H 0.4709 0.3849 0.7911 0.091 Uiso 1 1 calc R U . . .
C6 C 0.3853(2) 0.35303(8) 0.73547(7) 0.0630(5) Uani 1 1 d . . . . .
H6 H 0.4525 0.3373 0.7220 0.076 Uiso 1 1 calc R U . . .
C7 C 0.30107(16) 0.28338(6) 0.60179(5) 0.0419(4) Uani 1 1 d . . . . .
C8 C 0.32559(16) 0.23042(6) 0.59692(6) 0.0426(4) Uani 1 1 d . . . . .
C9 C 0.28524(16) 0.20428(7) 0.55689(6) 0.0472(4) Uani 1 1 d . . . . .
H9 H 0.3062 0.1692 0.5530 0.057 Uiso 1 1 calc R U . . .
C10 C 0.21689(17) 0.22776(7) 0.52353(6) 0.0480(5) Uani 1 1 d . . . . .
C11 C 0.19016(16) 0.28256(7) 0.52796(6) 0.0483(5) Uani 1 1 d . . . . .
C12 C 0.23966(16) 0.31187(7) 0.56590(6) 0.0444(4) Uani 1 1 d . . . . .
C13 C 0.22056(17) 0.36783(7) 0.56682(6) 0.0509(5) Uani 1 1 d . . . . .
C14 C 0.1417(2) 0.38948(8) 0.53542(7) 0.0638(6) Uani 1 1 d . . . . .
H14 H 0.1249 0.4252 0.5374 0.077 Uiso 1 1 calc R U . . .
C15 C 0.0862(2) 0.36027(8) 0.50088(7) 0.0667(6) Uani 1 1 d . . . . .
H15 H 0.0303 0.3760 0.4812 0.080 Uiso 1 1 calc R U . . .
C16 C 0.11391(18) 0.30865(8) 0.49590(6) 0.0595(5) Uani 1 1 d . . . . .
H16 H 0.0822 0.2901 0.4709 0.071 Uiso 1 1 calc R U . . .
C17 C 0.29011(18) 0.40419(7) 0.59721(6) 0.0492(5) Uani 1 1 d . . . . .
C18 C 0.41518(19) 0.40621(7) 0.59446(6) 0.0536(5) Uani 1 1 d . . . . .
H18 H 0.4554 0.3845 0.5736 0.064 Uiso 1 1 calc R U . . .
C19 C 0.48068(18) 0.43980(7) 0.62208(7) 0.0550(5) Uani 1 1 d . . . . .
H19 H 0.5645 0.4402 0.6196 0.066 Uiso 1 1 calc R U . . .
C20 C 0.42476(18) 0.47315(7) 0.65358(6) 0.0505(5) Uani 1 1 d . . . . .
C21 C 0.29946(19) 0.47217(7) 0.65498(7) 0.0594(5) Uani 1 1 d . . . . .
H21 H 0.2589 0.4948 0.6750 0.071 Uiso 1 1 calc R U . . .
C22 C 0.23341(18) 0.43843(7) 0.62732(7) 0.0565(5) Uani 1 1 d . . . . .
H22 H 0.1494 0.4388 0.6290 0.068 Uiso 1 1 calc R U . . .
C23 C 0.49586(18) 0.50576(7) 0.68641(7) 0.0527(5) Uani 1 1 d . . . . .
C24 C 0.60607(19) 0.52807(7) 0.67395(7) 0.0627(6) Uani 1 1 d . . . . .
H24 H 0.6341 0.5246 0.6437 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6742(2) 0.55534(8) 0.70606(8) 0.0711(6) Uani 1 1 d . . . . .
H25 H 0.7475 0.5701 0.6971 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6351(2) 0.56088(8) 0.75097(8) 0.0698(6) Uani 1 1 d . . . . .
H26 H 0.6821 0.5789 0.7725 0.084 Uiso 1 1 calc R U . . .
C27 C 0.5272(2) 0.53984(8) 0.76363(7) 0.0689(6) Uani 1 1 d . . . . .
H27 H 0.4998 0.5438 0.7939 0.083 Uiso 1 1 calc R U . . .
C28 C 0.4578(2) 0.51262(8) 0.73195(7) 0.0616(5) Uani 1 1 d . . . . .
H28 H 0.3841 0.4986 0.7413 0.074 Uiso 1 1 calc R U . . .
C29 C 0.16845(19) 0.19675(7) 0.48200(6) 0.0556(5) Uani 1 1 d . . . . .
H29 H 0.0841 0.2076 0.4778 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2339(2) 0.21017(7) 0.43711(6) 0.0546(5) Uani 1 1 d . . . . .
C31 C 0.1773(2) 0.20256(8) 0.39470(7) 0.0683(6) Uani 1 1 d . . . . .
H31 H 0.0982 0.1902 0.3937 0.082 Uiso 1 1 calc R U . . .
C32 C 0.2381(3) 0.21331(9) 0.35377(8) 0.0863(8) Uani 1 1 d . . . . .
H32 H 0.1991 0.2083 0.3255 0.104 Uiso 1 1 calc R U . . .
C33 C 0.3543(3) 0.23114(11) 0.35424(9) 0.0921(8) Uani 1 1 d . . . . .
H33 H 0.3945 0.2379 0.3265 0.111 Uiso 1 1 calc R U . . .
C34 C 0.4112(3) 0.23892(11) 0.39556(9) 0.0923(8) Uani 1 1 d . . . . .
H34 H 0.4903 0.2513 0.3962 0.111 Uiso 1 1 calc R U . . .
C35 C 0.3509(2) 0.22838(9) 0.43660(7) 0.0752(6) Uani 1 1 d . . . . .
H35 H 0.3907 0.2338 0.4646 0.090 Uiso 1 1 calc R U . . .
C36 C 0.1663(2) 0.13762(9) 0.49213(7) 0.0734(7) Uani 1 1 d . . . . .
C37 C 0.2531(3) 0.10392(9) 0.47572(9) 0.0982(9) Uani 1 1 d . . . . .
H37 H 0.3138 0.1163 0.4562 0.118 Uiso 1 1 calc R U . . .
C38 C 0.2501(4) 0.05110(12) 0.48837(13) 0.1396(15) Uani 1 1 d . . . . .
H38 H 0.3094 0.0283 0.4774 0.167 Uiso 1 1 calc R U . . .
C39 C 0.1611(6) 0.03265(16) 0.51656(18) 0.173(3) Uani 1 1 d . . . . .
H39 H 0.1600 -0.0026 0.5248 0.208 Uiso 1 1 calc R U . . .
C40 C 0.0743(5) 0.06521(16) 0.53264(14) 0.1487(17) Uani 1 1 d . . . . .
H40 H 0.0136 0.0523 0.5518 0.178 Uiso 1 1 calc R U . . .
C41 C 0.0753(3) 0.11822(11) 0.52051(9) 0.1065(10) Uani 1 1 d . . . . .
H41 H 0.0151 0.1405 0.5314 0.128 Uiso 1 1 calc R U . . .
C42 C 0.38035(16) 0.20099(6) 0.63801(6) 0.0443(4) Uani 1 1 d . . . . .
H42 H 0.4376 0.2253 0.6526 0.053 Uiso 1 1 calc R U . . .
C43 C 0.45284(18) 0.15225(7) 0.62514(6) 0.0472(5) Uani 1 1 d . . . . .
C44 C 0.5786(2) 0.15559(8) 0.62323(6) 0.0589(5) Uani 1 1 d . . . . .
H44 H 0.6158 0.1876 0.6292 0.071 Uiso 1 1 calc R U . . .
C45 C 0.6490(2) 0.11263(10) 0.61272(8) 0.0792(7) Uani 1 1 d . . . . .
H45 H 0.7327 0.1158 0.6119 0.095 Uiso 1 1 calc R U . . .
C46 C 0.5960(3) 0.06519(10) 0.60343(8) 0.0827(7) Uani 1 1 d . . . . .
H46 H 0.6435 0.0362 0.5963 0.099 Uiso 1 1 calc R U . . .
C47 C 0.4731(3) 0.06087(8) 0.60467(7) 0.0767(7) Uani 1 1 d . . . . .
H47 H 0.4369 0.0288 0.5979 0.092 Uiso 1 1 calc R U . . .
C48 C 0.4016(2) 0.10372(7) 0.61591(7) 0.0608(5) Uani 1 1 d . . . . .
H48 H 0.3180 0.0998 0.6173 0.073 Uiso 1 1 calc R U . . .
C49 C 0.28389(17) 0.18939(7) 0.67444(6) 0.0474(4) Uani 1 1 d . . . . .
C50 C 0.3072(2) 0.19963(8) 0.72077(6) 0.0580(5) Uani 1 1 d . . . . .
H50 H 0.3801 0.2151 0.7292 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2240(3) 0.18720(9) 0.75456(8) 0.0752(7) Uani 1 1 d . . . . .
H51 H 0.2417 0.1940 0.7855 0.090 Uiso 1 1 calc R U . . .
C52 C 0.1159(3) 0.16501(9) 0.74310(9) 0.0806(7) Uani 1 1 d . . . . .
H52 H 0.0606 0.1561 0.7661 0.097 Uiso 1 1 calc R U . . .
C53 C 0.0896(2) 0.15590(9) 0.69756(9) 0.0792(7) Uani 1 1 d . . . . .
H53 H 0.0154 0.1413 0.6895 0.095 Uiso 1 1 calc R U . . .
C54 C 0.17243(19) 0.16828(8) 0.66312(8) 0.0655(6) Uani 1 1 d . . . . .
H54 H 0.1529 0.1623 0.6322 0.079 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 1.261(2) . ?
N1 C7 1.420(2) . ?
N2 C3 1.335(3) . ?
N2 C2 1.336(2) . ?
C1 C2 1.467(3) . ?
C1 H1 0.9300 . ?
C2 C6 1.353(3) . ?
C3 C4 1.339(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(2) . ?
C7 C12 1.434(2) . ?
C8 C9 1.405(2) . ?
C8 C42 1.527(2) . ?
C9 C10 1.361(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.433(3) . ?
C10 C29 1.531(2) . ?
C11 C16 1.417(2) . ?
C11 C12 1.433(2) . ?
C12 C13 1.442(2) . ?
C13 C14 1.372(2) . ?
C13 C17 1.489(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.381(2) . ?
C17 C18 1.386(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C20 C23 1.485(3) . ?
C21 C22 1.381(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.389(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.521(3) . ?
C29 C36 1.535(3) . ?
C29 H29 0.9800 . ?
C30 C35 1.374(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.372(4) . ?
C36 C41 1.387(3) . ?
C37 C38 1.395(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.351(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.524(2) . ?
C42 C49 1.525(2) . ?
C42 H42 0.9800 . ?
C43 C48 1.386(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.377(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.364(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.384(3) . ?
C49 C50 1.384(2) . ?
C50 C51 1.377(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.364(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.387(3) . ?
C53 H53 0.9300 . ?
C54 H54 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 C7 117.41(15) . . ?
C3 N2 C2 117.8(2) . . ?
N1 C1 C2 123.59(18) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C2 C6 122.15(18) . . ?
N2 C2 C1 113.90(18) . . ?
C6 C2 C1 123.91(19) . . ?
N2 C3 C4 123.1(2) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C2 C6 C5 118.9(2) . . ?
C2 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 N1 116.92(14) . . ?
C8 C7 C12 120.88(15) . . ?
N1 C7 C12 122.17(15) . . ?
C7 C8 C9 118.92(15) . . ?
C7 C8 C42 118.57(14) . . ?
C9 C8 C42 121.99(15) . . ?
C10 C9 C8 123.21(16) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 118.67(16) . . ?
C9 C10 C29 121.29(16) . . ?
C11 C10 C29 120.04(16) . . ?
C16 C11 C12 118.71(17) . . ?
C16 C11 C10 121.47(16) . . ?
C12 C11 C10 119.82(15) . . ?
C11 C12 C7 117.85(15) . . ?
C11 C12 C13 118.27(15) . . ?
C7 C12 C13 123.82(15) . . ?
C14 C13 C12 118.60(17) . . ?
C14 C13 C17 117.75(16) . . ?
C12 C13 C17 123.41(16) . . ?
C13 C14 C15 122.60(18) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 119.75(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.32(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 117.73(18) . . ?
C22 C17 C13 121.89(18) . . ?
C18 C17 C13 120.32(17) . . ?
C19 C18 C17 121.04(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.65(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 116.94(18) . . ?
C21 C20 C23 121.39(17) . . ?
C19 C20 C23 121.56(18) . . ?
C22 C21 C20 121.52(18) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C17 C22 C21 121.06(19) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 C23 C24 117.23(18) . . ?
C28 C23 C20 120.80(18) . . ?
C24 C23 C20 121.87(18) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C30 C29 C10 112.47(15) . . ?
C30 C29 C36 112.93(17) . . ?
C10 C29 C36 111.33(15) . . ?
C30 C29 H29 106.5 . . ?
C10 C29 H29 106.5 . . ?
C36 C29 H29 106.5 . . ?
C35 C30 C31 117.6(2) . . ?
C35 C30 C29 122.20(17) . . ?
C31 C30 C29 120.2(2) . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.9(2) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C41 119.2(2) . . ?
C37 C36 C29 122.5(2) . . ?
C41 C36 C29 118.2(3) . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.9(4) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C49 112.17(14) . . ?
C43 C42 C8 114.84(13) . . ?
C49 C42 C8 110.58(14) . . ?
C43 C42 H42 106.2 . . ?
C49 C42 H42 106.2 . . ?
C8 C42 H42 106.2 . . ?
C48 C43 C44 117.06(18) . . ?
C48 C43 C42 123.97(18) . . ?
C44 C43 C42 118.97(17) . . ?
C45 C44 C43 121.6(2) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.5(2) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.9(2) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C54 C49 C50 117.80(18) . . ?
C54 C49 C42 122.40(17) . . ?
C50 C49 C42 119.80(17) . . ?
C51 C50 C49 120.9(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 120.7(2) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.4(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.6(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 120.5(2) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 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
C7 N1 C1 C2 -178.11(16) . . . . ?
C3 N2 C2 C6 1.5(3) . . . . ?
C3 N2 C2 C1 -176.2(2) . . . . ?
N1 C1 C2 N2 167.00(19) . . . . ?
N1 C1 C2 C6 -10.7(3) . . . . ?
C2 N2 C3 C4 -1.2(4) . . . . ?
N2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
N2 C2 C6 C5 -0.7(3) . . . . ?
C1 C2 C6 C5 176.85(19) . . . . ?
C4 C5 C6 C2 -0.6(3) . . . . ?
C1 N1 C7 C8 -111.23(19) . . . . ?
C1 N1 C7 C12 66.8(2) . . . . ?
N1 C7 C8 C9 175.66(15) . . . . ?
C12 C7 C8 C9 -2.4(3) . . . . ?
N1 C7 C8 C42 3.8(2) . . . . ?
C12 C7 C8 C42 -174.30(16) . . . . ?
C7 C8 C9 C10 -3.8(3) . . . . ?
C42 C8 C9 C10 167.78(17) . . . . ?
C8 C9 C10 C11 3.6(3) . . . . ?
C8 C9 C10 C29 -176.14(17) . . . . ?
C9 C10 C11 C16 -176.35(18) . . . . ?
C29 C10 C11 C16 3.4(3) . . . . ?
C9 C10 C11 C12 2.7(3) . . . . ?
C29 C10 C11 C12 -177.54(16) . . . . ?
C16 C11 C12 C7 170.63(17) . . . . ?
C10 C11 C12 C7 -8.5(2) . . . . ?
C16 C11 C12 C13 -6.8(3) . . . . ?
C10 C11 C12 C13 174.11(17) . . . . ?
C8 C7 C12 C11 8.4(3) . . . . ?
N1 C7 C12 C11 -169.62(16) . . . . ?
C8 C7 C12 C13 -174.37(17) . . . . ?
N1 C7 C12 C13 7.7(3) . . . . ?
C11 C12 C13 C14 9.4(3) . . . . ?
C7 C12 C13 C14 -167.89(18) . . . . ?
C11 C12 C13 C17 -164.89(17) . . . . ?
C7 C12 C13 C17 17.8(3) . . . . ?
C12 C13 C14 C15 -4.6(3) . . . . ?
C17 C13 C14 C15 170.05(19) . . . . ?
C13 C14 C15 C16 -3.2(3) . . . . ?
C14 C15 C16 C11 5.9(3) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
C10 C11 C16 C15 178.27(19) . . . . ?
C14 C13 C17 C22 60.1(2) . . . . ?
C12 C13 C17 C22 -125.6(2) . . . . ?
C14 C13 C17 C18 -116.9(2) . . . . ?
C12 C13 C17 C18 57.4(3) . . . . ?
C22 C17 C18 C19 2.4(3) . . . . ?
C13 C17 C18 C19 179.59(16) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -1.9(3) . . . . ?
C18 C19 C20 C23 174.22(17) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C23 C20 C21 C22 -174.17(17) . . . . ?
C18 C17 C22 C21 -2.3(3) . . . . ?
C13 C17 C22 C21 -179.48(17) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C21 C20 C23 C28 35.8(3) . . . . ?
C19 C20 C23 C28 -140.09(19) . . . . ?
C21 C20 C23 C24 -148.01(19) . . . . ?
C19 C20 C23 C24 36.1(3) . . . . ?
C28 C23 C24 C25 0.6(3) . . . . ?
C20 C23 C24 C25 -175.69(18) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C24 C23 C28 C27 -0.8(3) . . . . ?
C20 C23 C28 C27 175.51(18) . . . . ?
C9 C10 C29 C30 -107.4(2) . . . . ?
C11 C10 C29 C30 72.8(2) . . . . ?
C9 C10 C29 C36 20.5(3) . . . . ?
C11 C10 C29 C36 -159.29(19) . . . . ?
C10 C29 C30 C35 26.6(3) . . . . ?
C36 C29 C30 C35 -100.4(2) . . . . ?
C10 C29 C30 C31 -155.50(18) . . . . ?
C36 C29 C30 C31 77.5(2) . . . . ?
C35 C30 C31 C32 -0.1(3) . . . . ?
C29 C30 C31 C32 -178.11(19) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C29 C30 C35 C34 177.9(2) . . . . ?
C33 C34 C35 C30 -0.1(4) . . . . ?
C30 C29 C36 C37 26.5(3) . . . . ?
C10 C29 C36 C37 -101.2(2) . . . . ?
C30 C29 C36 C41 -156.13(19) . . . . ?
C10 C29 C36 C41 76.2(2) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
C29 C36 C37 C38 176.2(2) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C37 C36 C41 C40 1.1(4) . . . . ?
C29 C36 C41 C40 -176.4(2) . . . . ?
C39 C40 C41 C36 -0.5(5) . . . . ?
C7 C8 C42 C43 -154.90(16) . . . . ?
C9 C8 C42 C43 33.5(2) . . . . ?
C7 C8 C42 C49 76.93(19) . . . . ?
C9 C8 C42 C49 -94.69(19) . . . . ?
C49 C42 C43 C48 45.6(2) . . . . ?
C8 C42 C43 C48 -81.8(2) . . . . ?
C49 C42 C43 C44 -133.10(17) . . . . ?
C8 C42 C43 C44 99.53(19) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
C42 C43 C44 C45 178.67(17) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
C42 C43 C48 C47 -179.58(17) . . . . ?
C46 C47 C48 C43 1.4(3) . . . . ?
C43 C42 C49 C54 -82.1(2) . . . . ?
C8 C42 C49 C54 47.6(2) . . . . ?
C43 C42 C49 C50 97.37(19) . . . . ?
C8 C42 C49 C50 -133.02(17) . . . . ?
C54 C49 C50 C51 2.6(3) . . . . ?
C42 C49 C50 C51 -176.87(17) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C50 C51 C52 C53 -1.1(3) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C50 C49 C54 C53 -2.7(3) . . . . ?
C42 C49 C54 C53 176.77(18) . . . . ?
C52 C53 C54 C49 0.9(3) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.033

