# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1
#data_c60wbq
_nottingham_internal_coll_name   C60WBQ
_nottingham_internal_coll_number 10919
_nottingham_internal_coll_client WA/ANK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '10, 45'
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   ?
_nottingham_internal_coll_date   07/11/2013
_nottingham_internal_coll_location SOTON
_nottingham_internal_NCS_number  2011ncs0496
_nottingham_internal_process_date 09/01/2014
_nottingham_internal_process_user WA
_nottingham_internal_solution_date 9/1/2014
_nottingham_internal_solution_user WA/WL
_nottingham_internal_refinement_date 19/8/2014
_nottingham_internal_refinement_user WA/WL
_nottingham_internal_validation_date 19/8/2014
_nottingham_internal_validation_user WL
_nottingham_internal_archive_date 19/8/2014
_refine_special_details          ?
_vrf_PLAT089_1                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........ 5.44
RESPONSE: This structure has a higher number of parameters than 
expected due to its high density (1.6 gmm^-3^) and the low number of 
riding atoms (only 19 hydrogens per molecule). This means that there 
is a larger number of parameters than would be expected for an 
organic molecule. Collected of additional data to a higher angle 
would solve this problem, however the data was collected with Cu 
radiation by the UK National Crystallography Service and additional 
data collections are unfeasible.
;
_audit_creation_date             2014-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H19 N'
_chemical_formula_sum            'C81 H19 N'
_chemical_formula_weight         1005.97
_chemical_absolute_configuration .
_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 0.0181 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'

_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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.499(2)
_cell_length_b                   27.568(4)
_cell_length_c                   9.7851(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4181.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.6
_cell_measurement_theta_min      21.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18720
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.572
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -130.0000 - 50.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 180.0000
	             XTD: 41.0648
	          2theta: -39.7919
scan:
	Number of images: 120
	           Slice: -130.0000 - -10.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 0.0000
	             XTD: 41.0648
	          2theta: -39.7919
scan:
	Number of images: 30
	           Slice: -60.0000 - -30.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 50.0000
	             Phi: 135.0000
	             XTD: 41.0648
	          2theta: -39.7919
scan:
	Number of images: 180
	           Slice: -180.0000 - 0.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 50.0000
	             Phi: 135.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 180
	           Slice: -180.0000 - 0.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 180.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 180
	           Slice: -180.0000 - 0.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 315.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 180
	           Slice: -180.0000 - 0.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 20.0000
	             Phi: 135.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 180
	           Slice: -180.0000 - 0.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 225.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 150
	           Slice: -180.0000 - -30.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 30.0000
	             Phi: 225.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 105
	           Slice: -153.0000 - -48.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 0.0000
	             XTD: 41.0648
	          2theta: -89.7919
scan:
	Number of images: 39
	           Slice: -170.0000 - -131.0000
	     Image width: 1.0000
	        Exp time: 45.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 60.0000
	             Phi: 45.0000
	             XTD: 41.0648
	          2theta: -89.7919
;
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn944+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.064338
_diffrn_orient_matrix_UB_12      0.004441
_diffrn_orient_matrix_UB_13      -0.001886
_diffrn_orient_matrix_UB_21      -0.001018
_diffrn_orient_matrix_UB_22      -0.025638
_diffrn_orient_matrix_UB_23      -0.025640
_diffrn_orient_matrix_UB_31      -0.007083
_diffrn_orient_matrix_UB_32      -0.071952
_diffrn_orient_matrix_UB_33      0.072227
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                3755
_reflns_number_total             3786
_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       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.030
_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)+(0.0775P)²+1.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1055
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.14766(10) 0.6304(3) 0.0243(6) Uani 1 2 d S T P . .
C1 C 0.05190(16) 0.22522(9) 0.6741(2) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.09213(17) 0.22408(9) 0.8160(3) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.16615(16) 0.25526(9) 0.8206(3) 0.0311(6) Uani 1 1 d . . . . .
C4 C 0.16631(18) 0.28453(10) 0.6977(3) 0.0320(6) Uani 1 1 d . . . . .
C5 C 0.09281(17) 0.27126(9) 0.6172(2) 0.0272(5) Uani 1 1 d . . . . .
C6 C 0.04765(18) 0.21444(9) 0.9344(3) 0.0284(6) Uani 1 1 d . . . . .
C7 C 0.0762(2) 0.23482(10) 1.0625(3) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.1494(2) 0.26431(10) 1.0677(3) 0.0395(7) Uani 1 1 d . . . . .
C9 C 0.19515(18) 0.27473(10) 0.9443(3) 0.0372(7) Uani 1 1 d . . . . .
C10 C 0.22413(18) 0.32480(11) 0.9487(4) 0.0398(7) Uani 1 1 d . . . . .
C11 C 0.22378(16) 0.35268(10) 0.8316(4) 0.0387(7) Uani 1 1 d . . . . .
C12 C 0.19531(19) 0.33251(10) 0.7028(3) 0.0365(7) Uani 1 1 d . . . . .
C13 C 0.14911(19) 0.36943(10) 0.6300(3) 0.0363(7) Uani 1 1 d . . . . .
C14 C 0.0758(2) 0.35654(10) 0.5558(3) 0.0354(7) Uani 1 1 d . . . . .
C15 C 0.0477(2) 0.30678(10) 0.5498(2) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.0000 0.24711(14) 1.1406(4) 0.0396(10) Uani 1 2 d S T P . .
C17 C 0.0000 0.28926(15) 1.2219(4) 0.0440(11) Uani 1 2 d S T P . .
C18 C 0.0757(3) 0.31978(11) 1.2261(3) 0.0436(8) Uani 1 1 d . . . . .
C19 C 0.1487(2) 0.30767(10) 1.1510(3) 0.0424(7) Uani 1 1 d . . . . .
C20 C 0.1949(2) 0.34521(11) 1.0783(3) 0.0411(7) Uani 1 1 d . . . . .
C21 C 0.16716(19) 0.39309(11) 1.0834(3) 0.0383(7) Uani 1 1 d . . . . .
C22 C 0.16730(19) 0.42243(10) 0.9604(3) 0.0363(6) Uani 1 1 d . . . . .
C23 C 0.19495(17) 0.40277(10) 0.8371(3) 0.0368(7) Uani 1 1 d . . . . .
C24 C 0.1489(2) 0.41321(10) 0.7125(3) 0.0366(7) Uani 1 1 d . . . . .
C25 C 0.0758(2) 0.44269(9) 0.7156(3) 0.0337(6) Uani 1 1 d . . . . .
C26 C 0.0000 0.42981(13) 0.6371(4) 0.0349(9) Uani 1 2 d S T P . .
C27 C 0.0000 0.38748(14) 0.5599(4) 0.0358(9) Uani 1 2 d S T P . .
C28 C 0.0470(2) 0.36963(10) 1.2316(3) 0.0408(7) Uani 1 1 d . . . . .
C29 C 0.0918(2) 0.40557(10) 1.1623(3) 0.0364(6) Uani 1 1 d . . . . .
C30 C 0.04520(19) 0.44296(9) 1.0889(3) 0.0308(6) Uani 1 1 d . . . . .
C31 C 0.09133(18) 0.45328(10) 0.9644(3) 0.0313(6) Uani 1 1 d . . . . .
C32 C 0.04704(18) 0.46325(9) 0.8443(3) 0.0298(6) Uani 1 1 d . . . . .
C33 C 0.07294(16) 0.17821(9) 0.5936(3) 0.0264(5) Uani 1 1 d . . . . .
H33A H 0.0750 0.1841 0.4959 0.032 Uiso 1 1 calc R . . . .
H33B H 0.1271 0.1641 0.6230 0.032 Uiso 1 1 calc R . . . .
C34 C 0.0000 0.09616(13) 0.5879(4) 0.0252(7) Uani 1 2 d S T P . .
C35 C 0.07917(16) 0.07131(9) 0.6528(3) 0.0258(5) Uani 1 1 d . . . . .
C36 C 0.11548(17) 0.02942(9) 0.5966(3) 0.0302(6) Uani 1 1 d . . . . .
H36 H 0.0926 0.0163 0.5169 0.036 Uiso 1 1 calc R . . . .
C37 C 0.18562(17) 0.00729(10) 0.6592(3) 0.0338(6) Uani 1 1 d . . . . .
H37 H 0.2095 -0.0205 0.6206 0.041 Uiso 1 1 calc R . . . .
C38 C 0.22039(18) 0.02587(10) 0.7778(3) 0.0322(6) Uani 1 1 d . . . . .
H38 H 0.2681 0.0112 0.8181 0.039 Uiso 1 1 calc R . . . .
C39 C 0.18345(18) 0.06668(10) 0.8364(3) 0.0312(6) Uani 1 1 d . . . . .
H39 H 0.2058 0.0792 0.9172 0.037 Uiso 1 1 calc R . . . .
C40 C 0.11324(17) 0.08896(9) 0.7749(3) 0.0285(5) Uani 1 1 d . . . . .
H40 H 0.0885 0.1161 0.8157 0.034 Uiso 1 1 calc R . . . .
C41 C 0.0000 0.09475(12) 0.4292(4) 0.0257(7) Uani 1 2 d S T P . .
C42 C 0.07687(17) 0.09804(9) 0.3564(3) 0.0298(6) Uani 1 1 d . . . . .
H42 H 0.1291 0.0963 0.4030 0.036 Uiso 1 1 calc R . . . .
C43 C 0.07698(19) 0.10383(10) 0.2153(3) 0.0324(6) Uani 1 1 d . . . . .
H43 H 0.1291 0.1061 0.1686 0.039 Uiso 1 1 calc R . . . .
C44 C 0.0000 0.10628(13) 0.1436(4) 0.0315(8) Uani 1 2 d S T P . .
H44 H 0.0000 0.1095 0.0490 0.038 Uiso 1 2 calc RS T P . .


_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 C33 1.455(3) 3 ?
N1 C33 1.455(3) . ?
N1 C34 1.479(4) . ?
C1 C1 1.609(5) 3 ?
C1 C2 1.523(3) . ?
C1 C5 1.524(3) . ?
C1 C33 1.551(3) . ?
C2 C3 1.434(4) . ?
C2 C6 1.374(4) . ?
C3 C4 1.449(4) . ?
C3 C9 1.398(4) . ?
C4 C5 1.432(4) . ?
C4 C12 1.398(4) . ?
C5 C15 1.372(4) . ?
C6 C6 1.477(6) 3 ?
C6 C7 1.443(4) . ?
C7 C8 1.397(5) . ?
C7 C16 1.446(4) . ?
C8 C9 1.430(5) . ?
C8 C19 1.447(4) . ?
C9 C10 1.452(4) . ?
C10 C11 1.379(5) . ?
C10 C20 1.460(5) . ?
C11 C12 1.447(4) . ?
C11 C23 1.452(4) . ?
C12 C13 1.434(5) . ?
C13 C14 1.395(4) . ?
C13 C24 1.452(4) . ?
C14 C15 1.440(4) . ?
C14 C27 1.452(4) . ?
C15 C15 1.479(6) 3 ?
C16 C7 1.446(4) 3 ?
C16 C17 1.409(6) . ?
C17 C18 1.445(4) 3 ?
C17 C18 1.445(4) . ?
C18 C19 1.389(5) . ?
C18 C28 1.446(4) . ?
C19 C20 1.446(5) . ?
C20 C21 1.389(4) . ?
C21 C22 1.451(5) . ?
C21 C29 1.442(5) . ?
C22 C23 1.390(4) . ?
C22 C31 1.453(4) . ?
C23 C24 1.442(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.448(4) . ?
C25 C32 1.452(4) . ?
C26 C25 1.448(4) 3 ?
C26 C27 1.390(6) . ?
C27 C14 1.452(4) 3 ?
C28 C28 1.458(7) 3 ?
C28 C29 1.386(4) . ?
C29 C30 1.449(4) . ?
C30 C30 1.401(6) 3 ?
C30 C31 1.441(4) . ?
C31 C32 1.389(4) . ?
C32 C32 1.458(6) 3 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.542(3) 3 ?
C34 C35 1.542(3) . ?
C34 C41 1.553(5) . ?
C35 C36 1.397(4) . ?
C35 C40 1.394(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(3) 3 ?
C41 C42 1.391(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(4) . ?
C44 C43 1.385(4) 3 ?
C44 H44 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
C33 N1 C33 102.0(3) 3 . ?
C33 N1 C34 119.08(17) . . ?
C33 N1 C34 119.07(17) 3 . ?
C2 C1 C1 114.16(13) . 3 ?
C2 C1 C5 100.4(2) . . ?
C2 C1 C33 111.1(2) . . ?
C5 C1 C1 114.58(14) . 3 ?
C5 C1 C33 115.0(2) . . ?
C33 C1 C1 102.13(13) . 3 ?
C3 C2 C1 110.1(2) . . ?
C6 C2 C1 124.6(2) . . ?
C6 C2 C3 119.4(2) . . ?
C2 C3 C4 108.0(2) . . ?
C9 C3 C2 121.0(3) . . ?
C9 C3 C4 120.3(2) . . ?
C5 C4 C3 108.2(2) . . ?
C12 C4 C3 119.8(3) . . ?
C12 C4 C5 121.1(3) . . ?
C4 C5 C1 110.0(2) . . ?
C15 C5 C1 123.9(2) . . ?
C15 C5 C4 119.2(2) . . ?
C2 C6 C6 120.12(15) . 3 ?
C2 C6 C7 120.2(2) . . ?
C7 C6 C6 107.82(17) . 3 ?
C6 C7 C16 107.5(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 C16 120.5(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 C19 119.7(3) . . ?
C9 C8 C19 108.3(3) . . ?
C3 C9 C8 119.6(3) . . ?
C3 C9 C10 119.4(3) . . ?
C8 C9 C10 108.6(3) . . ?
C9 C10 C20 107.2(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 C20 120.4(3) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 C23 120.0(3) . . ?
C12 C11 C23 107.7(3) . . ?
C4 C12 C11 119.6(3) . . ?
C4 C12 C13 119.6(3) . . ?
C13 C12 C11 108.2(2) . . ?
C12 C13 C24 108.4(3) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 C24 120.0(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 C27 119.7(3) . . ?
C15 C14 C27 108.5(3) . . ?
C5 C15 C14 120.4(3) . . ?
C5 C15 C15 120.63(16) . 3 ?
C14 C15 C15 107.57(18) . 3 ?
C7 C16 C7 109.4(3) . 3 ?
C17 C16 C7 119.45(19) . . ?
C17 C16 C7 119.45(19) . 3 ?
C16 C17 C18 119.8(2) . 3 ?
C16 C17 C18 119.8(2) . . ?
C18 C17 C18 108.7(4) 3 . ?
C17 C18 C28 107.7(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 C28 119.9(3) . . ?
C18 C19 C8 120.2(3) . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 C8 108.1(3) . . ?
C19 C20 C10 107.8(3) . . ?
C21 C20 C10 119.6(3) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 C29 119.8(3) . . ?
C29 C21 C22 108.2(2) . . ?
C21 C22 C31 107.6(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C31 120.1(3) . . ?
C22 C23 C11 119.9(3) . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 C11 108.1(3) . . ?
C23 C24 C13 107.7(3) . . ?
C25 C24 C13 119.9(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 C32 119.7(3) . . ?
C26 C25 C32 107.8(3) . . ?
C25 C26 C25 108.5(3) 3 . ?
C27 C26 C25 119.59(19) . . ?
C27 C26 C25 119.59(19) . 3 ?
C14 C27 C14 107.9(3) . 3 ?
C26 C27 C14 120.55(19) . . ?
C26 C27 C14 120.55(19) . 3 ?
C18 C28 C28 107.9(2) . 3 ?
C29 C28 C18 120.5(3) . . ?
C29 C28 C28 120.03(19) . 3 ?
C21 C29 C30 107.9(3) . . ?
C28 C29 C21 119.8(3) . . ?
C28 C29 C30 120.1(3) . . ?
C30 C30 C29 119.89(18) 3 . ?
C30 C30 C31 119.76(16) 3 . ?
C31 C30 C29 108.2(3) . . ?
C30 C31 C22 108.0(2) . . ?
C32 C31 C22 119.5(3) . . ?
C32 C31 C30 120.6(3) . . ?
C25 C32 C32 107.91(17) . 3 ?
C31 C32 C25 120.3(2) . . ?
C31 C32 C32 119.63(16) . 3 ?
N1 C33 C1 101.2(2) . . ?
N1 C33 H33A 111.5 . . ?
N1 C33 H33B 111.5 . . ?
C1 C33 H33A 111.5 . . ?
C1 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
N1 C34 C35 108.09(19) . . ?
N1 C34 C35 108.08(19) . 3 ?
N1 C34 C41 107.8(3) . . ?
C35 C34 C35 105.4(3) 3 . ?
C35 C34 C41 113.61(19) 3 . ?
C35 C34 C41 113.61(19) . . ?
C36 C35 C34 121.7(3) . . ?
C40 C35 C34 119.9(2) . . ?
C40 C35 C36 118.3(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C34 120.67(18) . . ?
C42 C41 C34 120.67(18) 3 . ?
C42 C41 C42 117.9(4) . 3 ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C43 118.9(4) . 3 ?
C43 C44 H44 120.6 . . ?
C43 C44 H44 120.6 3 . ?

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
N1 C34 C35 C36 -156.3(2) . . . . ?
N1 C34 C35 C40 27.4(3) . . . . ?
N1 C34 C41 C42 84.8(3) . . . . ?
N1 C34 C41 C42 -84.8(3) . . . 3 ?
C1 C1 C2 C3 -140.29(15) 3 . . . ?
C1 C1 C2 C6 12.2(3) 3 . . . ?
C1 C1 C5 C4 139.83(16) 3 . . . ?
C1 C1 C5 C15 -10.7(3) 3 . . . ?
C1 C1 C33 N1 -31.47(18) 3 . . . ?
C1 C2 C3 C4 11.7(3) . . . . ?
C1 C2 C3 C9 156.1(2) . . . . ?
C1 C2 C6 C6 -12.9(3) . . . 3 ?
C1 C2 C6 C7 -151.3(2) . . . . ?
C1 C5 C15 C14 150.3(2) . . . . ?
C1 C5 C15 C15 11.3(3) . . . 3 ?
C2 C1 C5 C4 17.1(3) . . . . ?
C2 C1 C5 C15 -133.4(2) . . . . ?
C2 C1 C33 N1 90.6(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 C12 144.5(2) . . . . ?
C2 C3 C9 C8 -1.4(4) . . . . ?
C2 C3 C9 C10 -139.2(3) . . . . ?
C2 C6 C7 C8 -0.3(4) . . . . ?
C2 C6 C7 C16 143.0(3) . . . . ?
C3 C2 C6 C6 137.26(18) . . . 3 ?
C3 C2 C6 C7 -1.1(4) . . . . ?
C3 C4 C5 C1 -11.2(3) . . . . ?
C3 C4 C5 C15 140.9(2) . . . . ?
C3 C4 C12 C11 -0.9(4) . . . . ?
C3 C4 C12 C13 -138.1(3) . . . . ?
C3 C9 C10 C11 -0.6(4) . . . . ?
C3 C9 C10 C20 141.9(3) . . . . ?
C4 C3 C9 C8 138.8(3) . . . . ?
C4 C3 C9 C10 1.0(4) . . . . ?
C4 C5 C15 C14 2.2(4) . . . . ?
C4 C5 C15 C15 -136.73(19) . . . 3 ?
C4 C12 C13 C14 0.2(4) . . . . ?
C4 C12 C13 C24 142.0(3) . . . . ?
C5 C1 C2 C3 -17.2(2) . . . . ?
C5 C1 C2 C6 135.3(2) . . . . ?
C5 C1 C33 N1 -156.2(2) . . . . ?
C5 C4 C12 C11 139.3(3) . . . . ?
C5 C4 C12 C13 2.1(4) . . . . ?
C6 C2 C3 C4 -142.5(2) . . . . ?
C6 C2 C3 C9 2.0(4) . . . . ?
C6 C6 C7 C8 -143.2(2) 3 . . . ?
C6 C6 C7 C16 0.1(2) 3 . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C6 C7 C8 C19 138.2(3) . . . . ?
C6 C7 C16 C7 -0.2(4) . . . 3 ?
C6 C7 C16 C17 -143.1(3) . . . . ?
C7 C8 C9 C3 -0.1(4) . . . . ?
C7 C8 C9 C10 141.8(3) . . . . ?
C7 C8 C19 C18 0.3(4) . . . . ?
C7 C8 C19 C20 -141.7(3) . . . . ?
C7 C16 C17 C18 0.2(5) . . . . ?
C7 C16 C17 C18 -0.2(5) 3 . . 3 ?
C7 C16 C17 C18 -139.0(3) 3 . . . ?
C7 C16 C17 C18 139.0(3) . . . 3 ?
C8 C7 C16 C7 143.1(2) . . . 3 ?
C8 C7 C16 C17 0.2(4) . . . . ?
C8 C9 C10 C11 -142.6(3) . . . . ?
C8 C9 C10 C20 -0.1(3) . . . . ?
C8 C19 C20 C10 0.2(3) . . . . ?
C8 C19 C20 C21 142.5(3) . . . . ?
C9 C3 C4 C5 -145.0(2) . . . . ?
C9 C3 C4 C12 -0.2(4) . . . . ?
C9 C8 C19 C18 141.8(3) . . . . ?
C9 C8 C19 C20 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C9 C10 C11 C23 138.2(3) . . . . ?
C9 C10 C20 C19 -0.1(3) . . . . ?
C9 C10 C20 C21 -142.9(3) . . . . ?
C10 C11 C12 C4 1.2(4) . . . . ?
C10 C11 C12 C13 142.8(3) . . . . ?
C10 C11 C23 C22 -0.3(4) . . . . ?
C10 C11 C23 C24 -143.3(3) . . . . ?
C10 C20 C21 C22 0.0(4) . . . . ?
C10 C20 C21 C29 138.3(3) . . . . ?
C11 C10 C20 C19 142.4(3) . . . . ?
C11 C10 C20 C21 -0.4(4) . . . . ?
C11 C12 C13 C14 -141.3(3) . . . . ?
C11 C12 C13 C24 0.4(3) . . . . ?
C11 C23 C24 C13 0.2(3) . . . . ?
C11 C23 C24 C25 142.1(3) . . . . ?
C12 C4 C5 C1 -155.5(2) . . . . ?
C12 C4 C5 C15 -3.4(4) . . . . ?
C12 C11 C23 C22 143.1(3) . . . . ?
C12 C11 C23 C24 0.1(3) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C12 C13 C14 C27 138.3(3) . . . . ?
C12 C13 C24 C23 -0.4(3) . . . . ?
C12 C13 C24 C25 -142.4(3) . . . . ?
C13 C14 C15 C5 0.0(4) . . . . ?
C13 C14 C15 C15 143.7(2) . . . 3 ?
C13 C14 C27 C14 -144.2(2) . . . 3 ?
C13 C14 C27 C26 0.0(4) . . . . ?
C13 C24 C25 C26 0.1(4) . . . . ?
C13 C24 C25 C32 138.1(3) . . . . ?
C14 C13 C24 C23 141.0(3) . . . . ?
C14 C13 C24 C25 -1.1(4) . . . . ?
C15 C14 C27 C14 -0.2(4) . . . 3 ?
C15 C14 C27 C26 144.0(3) . . . . ?
C16 C7 C8 C9 -137.7(3) . . . . ?
C16 C7 C8 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C16 C17 C18 C28 142.3(3) . . . . ?
C17 C18 C19 C8 0.1(4) . . . . ?
C17 C18 C19 C20 137.8(3) . . . . ?
C17 C18 C28 C28 0.4(2) . . . 3 ?
C17 C18 C28 C29 -142.8(3) . . . . ?
C18 C17 C18 C19 -143.2(2) 3 . . . ?
C18 C17 C18 C28 -0.6(4) 3 . . . ?
C18 C19 C20 C10 -142.1(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C28 C29 C21 0.4(4) . . . . ?
C18 C28 C29 C30 138.3(3) . . . . ?
C19 C8 C9 C3 -141.7(3) . . . . ?
C19 C8 C9 C10 0.2(3) . . . . ?
C19 C18 C28 C28 143.2(2) . . . 3 ?
C19 C18 C28 C29 0.0(4) . . . . ?
C19 C20 C21 C22 -138.0(3) . . . . ?
C19 C20 C21 C29 0.2(4) . . . . ?
C20 C10 C11 C12 -138.2(3) . . . . ?
C20 C10 C11 C23 0.5(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C20 C21 C22 C31 142.7(3) . . . . ?
C20 C21 C29 C28 -0.6(4) . . . . ?
C20 C21 C29 C30 -143.0(3) . . . . ?
C21 C22 C23 C11 0.0(4) . . . . ?
C21 C22 C23 C24 138.5(3) . . . . ?
C21 C22 C31 C30 0.1(3) . . . . ?
C21 C22 C31 C32 -143.1(3) . . . . ?
C21 C29 C30 C30 142.77(16) . . . 3 ?
C21 C29 C30 C31 0.4(3) . . . . ?
C22 C21 C29 C28 142.0(3) . . . . ?
C22 C21 C29 C30 -0.4(3) . . . . ?
C22 C23 C24 C13 -142.6(3) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C22 C31 C32 C25 0.5(4) . . . . ?
C22 C31 C32 C32 138.51(19) . . . 3 ?
C23 C11 C12 C4 -141.9(3) . . . . ?
C23 C11 C12 C13 -0.3(3) . . . . ?
C23 C22 C31 C30 142.7(3) . . . . ?
C23 C22 C31 C32 -0.5(4) . . . . ?
C23 C24 C25 C26 -137.2(3) . . . . ?
C23 C24 C25 C32 0.7(4) . . . . ?
C24 C13 C14 C15 -138.6(3) . . . . ?
C24 C13 C14 C27 1.0(4) . . . . ?
C24 C25 C26 C25 142.9(2) . . . 3 ?
C24 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C32 C31 -0.7(4) . . . . ?
C24 C25 C32 C32 -143.0(2) . . . 3 ?
C25 C26 C27 C14 138.9(3) . . . 3 ?
C25 C26 C27 C14 -0.9(5) . . . . ?
C25 C26 C27 C14 -138.9(3) 3 . . . ?
C25 C26 C27 C14 0.9(5) 3 . . 3 ?
C26 C25 C32 C31 141.9(3) . . . . ?
C26 C25 C32 C32 -0.4(2) . . . 3 ?
C27 C14 C15 C5 -143.5(3) . . . . ?
C27 C14 C15 C15 0.1(2) . . . 3 ?
C28 C18 C19 C8 -138.1(3) . . . . ?
C28 C18 C19 C20 -0.3(4) . . . . ?
C28 C28 C29 C21 -138.4(2) 3 . . . ?
C28 C28 C29 C30 -0.5(3) 3 . . . ?
C28 C29 C30 C30 0.5(3) . . . 3 ?
C28 C29 C30 C31 -141.8(2) . . . . ?
C29 C21 C22 C23 -142.4(3) . . . . ?
C29 C21 C22 C31 0.2(3) . . . . ?
C29 C30 C31 C22 -0.3(3) . . . . ?
C29 C30 C31 C32 142.4(3) . . . . ?
C30 C30 C31 C22 -142.70(15) 3 . . . ?
C30 C30 C31 C32 0.0(3) 3 . . . ?
C30 C31 C32 C25 -138.0(3) . . . . ?
C30 C31 C32 C32 0.0(3) . . . 3 ?
C31 C22 C23 C11 -138.0(3) . . . . ?
C31 C22 C23 C24 0.5(4) . . . . ?
C32 C25 C26 C25 0.6(4) . . . 3 ?
C32 C25 C26 C27 -141.5(3) . . . . ?
C33 N1 C33 C1 54.2(3) 3 . . . ?
C33 N1 C34 C35 174.1(2) . . . 3 ?
C33 N1 C34 C35 -174.1(2) 3 . . . ?
C33 N1 C34 C35 -60.4(3) 3 . . 3 ?
C33 N1 C34 C35 60.4(3) . . . . ?
C33 N1 C34 C41 62.7(2) 3 . . . ?
C33 N1 C34 C41 -62.7(2) . . . . ?
C33 C1 C2 C3 104.9(2) . . . . ?
C33 C1 C2 C6 -102.6(3) . . . . ?
C33 C1 C5 C4 -102.2(2) . . . . ?
C33 C1 C5 C15 107.3(3) . . . . ?
C34 N1 C33 C1 -172.5(2) . . . . ?
C34 C35 C36 C37 -178.6(2) . . . . ?
C34 C35 C40 C39 178.8(2) . . . . ?
C34 C41 C42 C43 -170.7(3) . . . . ?
C35 C34 C35 C36 88.3(3) 3 . . . ?
C35 C34 C35 C40 -88.0(3) 3 . . . ?
C35 C34 C41 C42 34.9(4) 3 . . 3 ?
C35 C34 C41 C42 155.5(3) . . . 3 ?
C35 C34 C41 C42 -155.5(3) 3 . . . ?
C35 C34 C41 C42 -34.9(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C35 C40 C39 2.4(4) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C35 -0.8(4) . . . . ?
C40 C35 C36 C37 -2.2(4) . . . . ?
C41 C34 C35 C36 -36.8(4) . . . . ?
C41 C34 C35 C40 147.0(3) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C41 C42 C43 -0.8(5) 3 . . . ?
C42 C43 C44 C43 1.3(5) . . . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1028630'
