# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

 
data_shelx

_publ_section_acknowledgements
;
The Advanced Light Source is supported by the Director,
 Office of Science, Office of Basic Energy Sciences, of the 
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
; 
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C80 H72 N2 O2'
_chemical_formula_sum
 'C80 H72 N2 O2' 
_chemical_formula_weight          1093.39

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0034   0.0017
 'Calculated using XDISP in WinGX (Farrugia, 1999)'
 'H'  'H'   0.0000   0.0000
 'Calculated using XDISP in WinGX (Farrugia, 1999)'
 'N'  'N'   0.0065   0.0035
 'Calculated using XDISP in WinGX (Farrugia, 1999)'
 'O'  'O'   0.0115   0.0064
 'Calculated using XDISP in WinGX (Farrugia, 1999)'
 
_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                    9.9509(9)
_cell_length_b                    12.5238(11)
_cell_length_c                    13.0711(12)
_cell_angle_alpha                 83.788(4)
_cell_angle_beta                  81.296(3)
_cell_angle_gamma                 68.485(3)
_cell_volume                      1495.5(2)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     18200
_cell_measurement_theta_min       2.341
_cell_measurement_theta_max       26.080
 
_exptl_crystal_description        plate
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.214          
_exptl_crystal_F_000              582
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.065
_exptl_crystal_size_mid           0.025
_exptl_crystal_size_min           0.005
_exptl_absorpt_coefficient_mu     0.074
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6047
_exptl_absorpt_correction_T_max   0.7453
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.7288
_diffrn_radiation_type            synchrotron
_diffrn_source                    'Advanced Light Source, station 12.2.1'                       
_diffrn_radiation_monochromator	  'silicon 111'
_diffrn_measurement_device_type   'Bruker D8 with PHOTON 100 detector' 
_diffrn_measurement_method        'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean  10.42
_diffrn_reflns_number             18319
_diffrn_reflns_av_unetI/netI      0.0734
_diffrn_reflns_av_R_equivalents   0.0659
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.273
_diffrn_reflns_theta_max          26.080
_diffrn_reflns_theta_full         25.930
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              5476
_reflns_number_gt                 3691
_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        'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement        'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction         'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution     SHELXT
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ORTEP-32
_computing_publication_material   WinGX
_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)+(0.1367P)²+0.1210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    diffmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5476
_refine_ls_number_parameters      380
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1020
_refine_ls_R_factor_gt            0.0689
_refine_ls_wR_factor_ref          0.2171
_refine_ls_wR_factor_gt           0.1897
_refine_ls_goodness_of_fit_ref    1.042
_refine_ls_restrained_S_all       1.042
_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
C1 C 0.2087(3) 0.4437(2) 0.4535(2) 0.0378(6) Uani 1 1 d . . . . .
C2 C 0.3737(3) 0.2421(2) 0.4964(2) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.3486(3) 0.1481(2) 0.5474(2) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.4200 0.0735 0.5552 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2006(3) 0.1798(2) 0.5863(2) 0.0417(7) Uani 1 1 d . . . . .
H4 H 0.1550 0.1308 0.6247 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1336(3) 0.2944(2) 0.5588(2) 0.0372(6) Uani 1 1 d . . . . .
C6 C 0.0154(3) 0.6311(2) 0.4240(2) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.0546(2) 0.5202(2) 0.4683(2) 0.0367(6) Uani 1 1 d . . . . .
C8 C 0.5151(3) 0.2438(2) 0.4456(2) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.5799(3) 0.3170(2) 0.4723(2) 0.0380(6) Uani 1 1 d . . . . .
H9 H 0.5304 0.3708 0.5238 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7149(3) 0.3118(2) 0.4246(2) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.7578 0.3620 0.4436 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7900(3) 0.2337(2) 0.3485(2) 0.0363(6) Uani 1 1 d . . . . .
C12 C 0.7281(3) 0.1579(2) 0.3252(2) 0.0379(6) Uani 1 1 d . . . . .
H12 H 0.7797 0.1015 0.2763 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5908(3) 0.1639(2) 0.3729(2) 0.0380(6) Uani 1 1 d . . . . .
H13 H 0.5488 0.1124 0.3553 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9305(3) 0.2354(2) 0.2900(2) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.9366(3) 0.3333(2) 0.2368(2) 0.0353(6) Uani 1 1 d . . . . .
C16 C 1.0593(3) 0.1279(2) 0.2959(2) 0.0374(6) Uani 1 1 d . . . . .
C17 C 1.1592(3) 0.0852(2) 0.2099(2) 0.0416(7) Uani 1 1 d . . . . .
H17 H 1.1421 0.1224 0.1434 0.050 Uiso 1 1 calc R U . . .
C18 C 1.2829(3) -0.0109(2) 0.2204(2) 0.0455(7) Uani 1 1 d . . . . .
H18 H 1.3506 -0.0387 0.1612 0.055 Uiso 1 1 calc R U . . .
C19 C 1.3086(3) -0.0667(2) 0.3163(2) 0.0449(7) Uani 1 1 d . . . . .
H19 H 1.3951 -0.1313 0.3235 0.054 Uiso 1 1 calc R U . . .
C20 C 1.2086(3) -0.0283(2) 0.4014(2) 0.0439(7) Uani 1 1 d . . . . .
H20 H 1.2246 -0.0679 0.4672 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0843(3) 0.0681(2) 0.3913(2) 0.0406(7) Uani 1 1 d . . . . .
H21 H 1.0153 0.0935 0.4504 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0758(3) 0.3450(2) 0.1870(2) 0.0366(6) Uani 1 1 d . . . . .
C23 C 1.0890(3) 0.3828(2) 0.0833(2) 0.0423(7) Uani 1 1 d . . . . .
H23 H 1.0100 0.3985 0.0443 0.051 Uiso 1 1 calc R U . . .
C24 C 1.2153(3) 0.3979(2) 0.0360(2) 0.0460(7) Uani 1 1 d . . . . .
H24 H 1.2231 0.4221 -0.0354 0.055 Uiso 1 1 calc R U . . .
C25 C 1.3300(3) 0.3780(2) 0.0918(2) 0.0452(7) Uani 1 1 d . . . . .
H25 H 1.4160 0.3898 0.0595 0.054 Uiso 1 1 calc R U . . .
C26 C 1.3187(3) 0.3407(2) 0.1954(2) 0.0439(7) Uani 1 1 d . . . . .
H26 H 1.3976 0.3264 0.2342 0.053 Uiso 1 1 calc R U . . .
C27 C 1.1930(3) 0.3241(2) 0.2425(2) 0.0394(6) Uani 1 1 d . . . . .
H27 H 1.1865 0.2981 0.3135 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8050(3) 0.4386(2) 0.2286(2) 0.0369(6) Uani 1 1 d . . . . .
C29 C 0.8074(3) 0.5430(2) 0.2538(2) 0.0404(6) Uani 1 1 d . . . . .
H29 H 0.8939 0.5460 0.2736 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6865(3) 0.6422(2) 0.2506(2) 0.0438(7) Uani 1 1 d . . . . .
H30 H 0.6897 0.7125 0.2690 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5599(3) 0.6393(2) 0.2204(2) 0.0434(7) Uani 1 1 d . . . . .
H31 H 0.4763 0.7075 0.2183 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5562(3) 0.5374(2) 0.1937(2) 0.0426(7) Uani 1 1 d . . . . .
H32 H 0.4700 0.5355 0.1725 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6772(3) 0.4373(2) 0.1975(2) 0.0386(6) Uani 1 1 d . . . . .
H33 H 0.6734 0.3674 0.1787 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1094(3) 0.6853(2) 0.3522(2) 0.0401(6) Uani 1 1 d . . . . .
H34A H 0.2126 0.6435 0.3626 0.048 Uiso 1 1 calc R U . . .
H34B H 0.0834 0.7659 0.3700 0.048 Uiso 1 1 calc R U . . .
C35 C 0.0920(3) 0.6837(2) 0.2380(2) 0.0462(7) Uani 1 1 d . . . . .
H35A H 0.1448 0.6050 0.2145 0.055 Uiso 1 1 calc R U . . .
H35B H -0.0123 0.7038 0.2313 0.055 Uiso 1 1 calc R U . . .
C36 C 0.1491(3) 0.7670(3) 0.1681(2) 0.0496(7) Uani 1 1 d . . . . .
H36A H 0.2554 0.7421 0.1699 0.059 Uiso 1 1 calc R U . . .
H36B H 0.1037 0.8442 0.1963 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1203(4) 0.7767(3) 0.0554(3) 0.0641(9) Uani 1 1 d . U . . .
H37A H 0.0152 0.7941 0.0536 0.077 Uiso 1 1 calc R U . . .
H37B H 0.1742 0.7017 0.0246 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1657(4) 0.8707(3) -0.0112(3) 0.0671(9) Uani 1 1 d . U . . .
H38A H 0.1223 0.8859 -0.0771 0.081 Uiso 1 1 calc R U . . .
H38B H 0.1253 0.9426 0.0260 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3236(4) 0.8400(3) -0.0350(3) 0.0687(10) Uani 1 1 d . . . . .
H39A H 0.3623 0.7763 -0.0825 0.082 Uiso 1 1 calc R U . . .
H39B H 0.3693 0.8127 0.0297 0.082 Uiso 1 1 calc R U . . .
C40 C 0.3656(5) 0.9450(4) -0.0868(3) 0.0845(12) Uani 1 1 d . . . . .
H40A H 0.3306 1.0073 -0.0389 0.127 Uiso 1 1 calc R U . . .
H40B H 0.3206 0.9723 -0.1510 0.127 Uiso 1 1 calc R U . . .
H40C H 0.4716 0.9208 -0.1026 0.127 Uiso 1 1 calc R U . . .
N1 N 0.2401(2) 0.33307(17) 0.50349(17) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.30701(18) 0.46805(15) 0.40269(16) 0.0469(5) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O1 1.212(3) . ?
C1 N1 1.412(3) . ?
C1 C7 1.476(3) . ?
C2 C3 1.374(4) . ?
C2 N1 1.396(3) . ?
C2 C8 1.469(3) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.397(3) . ?
C5 C6 1.431(3) 2_566 ?
C6 C7 1.382(3) . ?
C6 C5 1.431(3) 2_566 ?
C6 C34 1.510(3) . ?
C7 C7 1.471(5) 2_566 ?
C8 C13 1.382(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C14 1.495(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.359(3) . ?
C14 C16 1.484(3) . ?
C15 C28 1.487(3) . ?
C15 C22 1.489(3) . ?
C16 C21 1.391(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 C33 1.399(4) . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.531(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.548(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.466(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.577(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
 
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
O1 C1 N1 118.9(2) . . ?
O1 C1 C7 125.7(2) . . ?
N1 C1 C7 115.4(2) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 C8 125.6(2) . . ?
N1 C2 C8 127.9(2) . . ?
C2 C3 C4 109.2(2) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
C4 C5 N1 107.3(2) . . ?
C4 C5 C6 131.2(2) . 2_566 ?
N1 C5 C6 121.5(2) . 2_566 ?
C7 C6 C5 118.6(2) . 2_566 ?
C7 C6 C34 128.2(2) . . ?
C5 C6 C34 113.1(2) 2_566 . ?
C6 C7 C7 120.7(3) . 2_566 ?
C6 C7 C1 119.0(2) . . ?
C7 C7 C1 120.3(3) 2_566 . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 C2 117.9(2) . . ?
C9 C8 C2 123.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C14 120.6(2) . . ?
C10 C11 C14 120.8(2) . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.7(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C16 123.1(2) . . ?
C15 C14 C11 119.9(2) . . ?
C16 C14 C11 116.9(2) . . ?
C14 C15 C28 122.2(2) . . ?
C14 C15 C22 122.7(2) . . ?
C28 C15 C22 115.1(2) . . ?
C21 C16 C17 118.1(2) . . ?
C21 C16 C14 119.2(2) . . ?
C17 C16 C14 122.8(2) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 118.1(2) . . ?
C23 C22 C15 119.8(2) . . ?
C27 C22 C15 122.0(2) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 118.2(2) . . ?
C29 C28 C15 119.2(2) . . ?
C33 C28 C15 122.7(2) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C6 C34 C35 112.4(2) . . ?
C6 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C6 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 112.8(2) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 114.4(3) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.2(3) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 113.7(3) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 112.0(3) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 N1 C5 109.22(19) . . ?
C2 N1 C1 127.1(2) . . ?
C5 N1 C1 123.3(2) . . ?
 
_refine_diff_density_max    0.610
_refine_diff_density_min   -0.462
_refine_diff_density_rms    0.064



