# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1021612'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H39 N3'
_chemical_formula_sum            'C36 H39 N3'
_chemical_formula_weight         513.70
_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 0.0033 0.0016 '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 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1045(14)
_cell_length_b                   21.445(2)
_cell_length_c                   10.3406(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.654(2)
_cell_angle_gamma                90
_cell_volume                     2905.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.8465.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16156
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2953
_reflns_number_total             5569
_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       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.200
_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)+(0.0765P)²+1.4852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2420
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C34
 1.5 with sigma of 0.01
 C34-C35
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5039(3) 0.06853(16) 0.3815(3) 0.0457(9) Uani 1 1 d . . . . .
N2 N 0.5497(3) 0.15524(16) 0.8071(3) 0.0454(9) Uani 1 1 d . . . . .
N3 N 0.8374(3) 0.07842(17) 0.5700(3) 0.0550(10) Uani 1 1 d . . . . .
C1 C 0.5260(3) 0.12224(19) 0.6004(4) 0.0410(10) Uani 1 1 d . . . . .
C2 C 0.5597(3) 0.09261(18) 0.4849(4) 0.0419(11) Uani 1 1 d . . . . .
C3 C 0.6632(3) 0.07896(19) 0.4666(4) 0.0430(11) Uani 1 1 d . . . . .
C4 C 0.7326(3) 0.09045(19) 0.5684(4) 0.0460(11) Uani 1 1 d . . . . .
C5 C 0.7000(3) 0.10681(19) 0.6919(4) 0.0436(11) Uani 1 1 d . . . . .
C6 C 0.5970(3) 0.12654(18) 0.7038(4) 0.0411(11) Uani 1 1 d . . . . .
C7 C 0.4328(3) 0.15120(19) 0.6436(4) 0.0445(11) Uani 1 1 d . . . . .
C8 C 0.3381(3) 0.1669(2) 0.5884(4) 0.0599(13) Uani 1 1 d . . . . .
H8 H 0.3238 0.1560 0.5030 0.072 Uiso 1 1 calc R . . . .
C9 C 0.2664(4) 0.1981(2) 0.6591(5) 0.0754(16) Uani 1 1 d . . . . .
H9 H 0.2034 0.2077 0.6217 0.090 Uiso 1 1 calc R . . . .
C10 C 0.2871(4) 0.2156(3) 0.7858(5) 0.0756(16) Uani 1 1 d . . . . .
H10 H 0.2371 0.2359 0.8331 0.091 Uiso 1 1 calc R . . . .
C11 C 0.3795(4) 0.2035(2) 0.8423(5) 0.0653(14) Uani 1 1 d . . . . .
H11 H 0.3942 0.2166 0.9262 0.078 Uiso 1 1 calc R . . . .
C12 C 0.4512(3) 0.17093(19) 0.7707(4) 0.0471(11) Uani 1 1 d . . . . .
C13 C 0.6694(3) 0.0425(2) 0.3479(4) 0.0464(11) Uani 1 1 d . . . . .
C14 C 0.7465(4) 0.0085(2) 0.2863(4) 0.0616(14) Uani 1 1 d . . . . .
H14 H 0.8131 0.0093 0.3182 0.074 Uiso 1 1 calc R . . . .
C15 C 0.7220(4) -0.0262(2) 0.1778(5) 0.0711(15) Uani 1 1 d . . . . .
H15 H 0.7731 -0.0481 0.1359 0.085 Uiso 1 1 calc R . . . .
C16 C 0.6235(4) -0.0290(2) 0.1301(4) 0.0647(14) Uani 1 1 d . . . . .
H16 H 0.6096 -0.0524 0.0563 0.078 Uiso 1 1 calc R . . . .
C17 C 0.5455(4) 0.0022(2) 0.1893(4) 0.0541(12) Uani 1 1 d . . . . .
H17 H 0.4790 0.0002 0.1573 0.065 Uiso 1 1 calc R . . . .
C18 C 0.5698(3) 0.0370(2) 0.2994(4) 0.0462(11) Uani 1 1 d . . . . .
C19 C 0.7871(3) 0.0965(2) 0.7781(4) 0.0493(12) Uani 1 1 d . . . . .
C20 C 0.8019(4) 0.0924(2) 0.9117(4) 0.0606(13) Uani 1 1 d . . . . .
H20 H 0.7478 0.0997 0.9672 0.073 Uiso 1 1 calc R . . . .
C21 C 0.8970(4) 0.0774(3) 0.9613(5) 0.0788(17) Uani 1 1 d . . . . .
H21 H 0.9064 0.0745 1.0503 0.095 Uiso 1 1 calc R . . . .
C22 C 0.9782(4) 0.0668(3) 0.8808(6) 0.0860(18) Uani 1 1 d . . . . .
H22 H 1.0422 0.0585 0.9164 0.103 Uiso 1 1 calc R . . . .
C23 C 0.9660(4) 0.0683(3) 0.7487(5) 0.0780(16) Uani 1 1 d . . . . .
H23 H 1.0206 0.0607 0.6942 0.094 Uiso 1 1 calc R . . . .
C24 C 0.8699(3) 0.0815(2) 0.6992(5) 0.0553(12) Uani 1 1 d . . . . .
C25 C 0.3942(3) 0.0586(2) 0.3712(4) 0.0515(12) Uani 1 1 d . . . . .
H25A H 0.3639 0.0670 0.4546 0.062 Uiso 1 1 calc R . . . .
H25B H 0.3816 0.0151 0.3507 0.062 Uiso 1 1 calc R . . . .
C26 C 0.3413(3) 0.0989(2) 0.2698(4) 0.0588(13) Uani 1 1 d . . . . .
H26A H 0.3503 0.1424 0.2925 0.071 Uiso 1 1 calc R . . . .
H26B H 0.3732 0.0920 0.1868 0.071 Uiso 1 1 calc R . . . .
C27 C 0.2284(4) 0.0848(3) 0.2577(6) 0.0902(19) Uani 1 1 d . . . . .
H27A H 0.2197 0.0404 0.2431 0.108 Uiso 1 1 calc R . . . .
H27B H 0.1960 0.0949 0.3389 0.108 Uiso 1 1 calc R . . . .
C28 C 0.1752(5) 0.1196(4) 0.1511(6) 0.119(3) Uani 1 1 d . . . . .
H28A H 0.1787 0.1635 0.1681 0.178 Uiso 1 1 calc GR . . . .
H28B H 0.1051 0.1067 0.1462 0.178 Uiso 1 1 calc GR . . . .
H28C H 0.2079 0.1107 0.0704 0.178 Uiso 1 1 calc GR . . . .
C29 C 0.6003(3) 0.1862(2) 0.9191(4) 0.0538(12) Uani 1 1 d . . . . .
H29A H 0.5816 0.2299 0.9197 0.065 Uiso 1 1 calc R . . . .
H29B H 0.6737 0.1837 0.9090 0.065 Uiso 1 1 calc R . . . .
C30 C 0.5719(4) 0.1573(2) 1.0464(4) 0.0586(13) Uani 1 1 d . . . . .
H30A H 0.6018 0.1160 1.0525 0.070 Uiso 1 1 calc R . . . .
H30B H 0.4983 0.1527 1.0498 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6084(4) 0.1965(2) 1.1621(4) 0.0714(15) Uani 1 1 d . . . . .
H31A H 0.5808 0.2383 1.1531 0.086 Uiso 1 1 calc R . . . .
H31B H 0.5808 0.1787 1.2405 0.086 Uiso 1 1 calc R . . . .
C32 C 0.7219(4) 0.2011(3) 1.1774(5) 0.0947(19) Uani 1 1 d . . . . .
H32A H 0.7501 0.1602 1.1897 0.142 Uiso 1 1 calc GR . . . .
H32B H 0.7383 0.2266 1.2511 0.142 Uiso 1 1 calc GR . . . .
H32C H 0.7502 0.2195 1.1011 0.142 Uiso 1 1 calc GR . . . .
C33 C 0.9035(4) 0.1001(3) 0.4650(5) 0.0775(16) Uani 1 1 d D U . . .
H33A H 0.8704 0.0919 0.3823 0.093 Uiso 1 1 calc R . . . .
H33B H 0.9672 0.0771 0.4677 0.093 Uiso 1 1 calc R . . . .
C34 C 0.9259(5) 0.1716(3) 0.4780(6) 0.120(3) Uani 1 1 d D U . . .
H34A H 0.8614 0.1938 0.4800 0.144 Uiso 1 1 calc R . . . .
H34B H 0.9606 0.1790 0.5600 0.144 Uiso 1 1 calc R . . . .
C35 C 0.9879(6) 0.1976(4) 0.3742(8) 0.150(3) Uani 1 1 d D U . . .
H35A H 0.9560 0.1888 0.2911 0.180 Uiso 1 1 calc R . . . .
H35B H 1.0550 0.1784 0.3757 0.180 Uiso 1 1 calc R . . . .
C36 C 0.9980(7) 0.2662(4) 0.3918(12) 0.212(5) Uani 1 1 d . U . . .
H36A H 0.9350 0.2862 0.3677 0.319 Uiso 1 1 calc GR . . . .
H36B H 1.0519 0.2816 0.3382 0.319 Uiso 1 1 calc GR . . . .
H36C H 1.0137 0.2752 0.4807 0.319 Uiso 1 1 calc GR . . . .


_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 C2 1.388(5) . ?
N1 C18 1.393(5) . ?
N1 C25 1.457(5) . ?
N2 C6 1.384(5) . ?
N2 C12 1.382(5) . ?
N2 C29 1.484(5) . ?
N3 C4 1.398(5) . ?
N3 C24 1.399(5) . ?
N3 C33 1.471(6) . ?
C1 C2 1.427(5) . ?
C1 C6 1.412(5) . ?
C1 C7 1.445(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.404(6) . ?
C3 C13 1.458(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.422(5) . ?
C5 C19 1.457(6) . ?
C7 C8 1.401(6) . ?
C7 C12 1.400(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.398(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(6) . ?
C19 C20 1.395(6) . ?
C19 C24 1.402(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.518(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.514(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.497(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.506(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.535(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.497(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.567(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.465(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.489(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
C2 N1 C18 109.0(3) . . ?
C2 N1 C25 128.4(4) . . ?
C18 N1 C25 120.2(3) . . ?
C6 N2 C29 126.9(3) . . ?
C12 N2 C6 108.8(3) . . ?
C12 N2 C29 120.7(3) . . ?
C4 N3 C24 106.9(4) . . ?
C4 N3 C33 121.3(4) . . ?
C24 N3 C33 120.9(4) . . ?
C2 C1 C7 136.1(4) . . ?
C6 C1 C2 117.1(4) . . ?
C6 C1 C7 106.8(3) . . ?
N1 C2 C1 130.2(4) . . ?
N1 C2 C3 108.7(3) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 C13 106.8(3) . . ?
C4 C3 C13 133.1(4) . . ?
N3 C4 C3 127.2(4) . . ?
C5 C4 N3 110.2(4) . . ?
C5 C4 C3 121.8(4) . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C19 106.0(4) . . ?
C6 C5 C19 136.9(4) . . ?
N2 C6 C1 108.5(3) . . ?
N2 C6 C5 129.2(4) . . ?
C1 C6 C5 122.2(4) . . ?
C8 C7 C1 136.5(4) . . ?
C12 C7 C1 106.4(4) . . ?
C12 C7 C8 116.9(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(5) . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C7 109.4(4) . . ?
N2 C12 C11 127.8(4) . . ?
C11 C12 C7 122.8(4) . . ?
C14 C13 C3 135.0(4) . . ?
C18 C13 C3 106.7(4) . . ?
C18 C13 C14 117.8(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.5(4) . . ?
C18 C17 H17 121.3 . . ?
N1 C18 C13 108.8(4) . . ?
N1 C18 C17 128.3(4) . . ?
C17 C18 C13 122.8(4) . . ?
C20 C19 C5 135.6(4) . . ?
C20 C19 C24 117.5(4) . . ?
C24 C19 C5 106.5(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.9(5) . . ?
C24 C23 H23 121.1 . . ?
N3 C24 C19 109.7(4) . . ?
C23 C24 N3 127.5(4) . . ?
C23 C24 C19 122.6(5) . . ?
N1 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
N1 C25 C26 114.2(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.4(4) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.1(5) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.1 . . ?
N2 C29 H29B 109.1 . . ?
N2 C29 C30 112.7(4) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.8(4) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 C34 110.9(4) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.5(6) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C34 C35 C36 109.6(8) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 C2 C3 C4 -170.5(3) . . . . ?
N1 C2 C3 C13 -2.2(4) . . . . ?
N1 C25 C26 C27 177.1(4) . . . . ?
N2 C29 C30 C31 -169.5(4) . . . . ?
N3 C4 C5 C6 173.9(3) . . . . ?
N3 C4 C5 C19 -7.6(5) . . . . ?
N3 C33 C34 C35 -177.6(6) . . . . ?
C1 C2 C3 C4 5.0(6) . . . . ?
C1 C2 C3 C13 173.3(4) . . . . ?
C1 C7 C8 C9 -176.5(5) . . . . ?
C1 C7 C12 N2 -0.4(5) . . . . ?
C1 C7 C12 C11 177.1(4) . . . . ?
C2 N1 C18 C13 -2.0(5) . . . . ?
C2 N1 C18 C17 175.0(4) . . . . ?
C2 N1 C25 C26 114.6(5) . . . . ?
C2 C1 C6 N2 -178.7(3) . . . . ?
C2 C1 C6 C5 4.7(6) . . . . ?
C2 C1 C7 C8 -5.9(9) . . . . ?
C2 C1 C7 C12 179.5(5) . . . . ?
C2 C3 C4 N3 178.1(4) . . . . ?
C2 C3 C4 C5 8.9(6) . . . . ?
C2 C3 C13 C14 -170.2(5) . . . . ?
C2 C3 C13 C18 1.0(5) . . . . ?
C3 C4 C5 C6 -15.3(6) . . . . ?
C3 C4 C5 C19 163.3(4) . . . . ?
C3 C13 C14 C15 173.6(5) . . . . ?
C3 C13 C18 N1 0.6(5) . . . . ?
C3 C13 C18 C17 -176.7(4) . . . . ?
C4 N3 C24 C19 -1.1(5) . . . . ?
C4 N3 C24 C23 174.8(5) . . . . ?
C4 N3 C33 C34 76.8(6) . . . . ?
C4 C3 C13 C14 -4.3(8) . . . . ?
C4 C3 C13 C18 166.9(4) . . . . ?
C4 C5 C6 N2 -167.6(4) . . . . ?
C4 C5 C6 C1 8.2(6) . . . . ?
C4 C5 C19 C20 -165.7(5) . . . . ?
C4 C5 C19 C24 6.7(5) . . . . ?
C5 C19 C20 C21 175.4(5) . . . . ?
C5 C19 C24 N3 -3.5(5) . . . . ?
C5 C19 C24 C23 -179.6(5) . . . . ?
C6 N2 C12 C7 1.3(5) . . . . ?
C6 N2 C12 C11 -176.1(4) . . . . ?
C6 N2 C29 C30 -120.7(4) . . . . ?
C6 C1 C2 N1 162.9(4) . . . . ?
C6 C1 C2 C3 -11.5(6) . . . . ?
C6 C1 C7 C8 173.9(5) . . . . ?
C6 C1 C7 C12 -0.6(5) . . . . ?
C6 C5 C19 C20 12.3(9) . . . . ?
C6 C5 C19 C24 -175.3(5) . . . . ?
C7 C1 C2 N1 -17.2(8) . . . . ?
C7 C1 C2 C3 168.4(4) . . . . ?
C7 C1 C6 N2 1.4(5) . . . . ?
C7 C1 C6 C5 -175.2(4) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C8 C7 C12 N2 -176.2(4) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
C9 C10 C11 C12 -2.4(8) . . . . ?
C10 C11 C12 N2 178.1(4) . . . . ?
C10 C11 C12 C7 1.0(7) . . . . ?
C12 N2 C6 C1 -1.7(5) . . . . ?
C12 N2 C6 C5 174.6(4) . . . . ?
C12 N2 C29 C30 82.8(5) . . . . ?
C12 C7 C8 C9 -2.3(7) . . . . ?
C13 C3 C4 N3 13.6(8) . . . . ?
C13 C3 C4 C5 -155.6(4) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C14 C13 C18 N1 173.5(4) . . . . ?
C14 C13 C18 C17 -3.7(6) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 N1 -174.7(4) . . . . ?
C16 C17 C18 C13 2.0(6) . . . . ?
C18 N1 C2 C1 -172.3(4) . . . . ?
C18 N1 C2 C3 2.6(4) . . . . ?
C18 N1 C25 C26 -84.9(5) . . . . ?
C18 C13 C14 C15 3.2(7) . . . . ?
C19 C5 C6 N2 14.5(8) . . . . ?
C19 C5 C6 C1 -169.7(4) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C19 C24 N3 170.6(4) . . . . ?
C20 C19 C24 C23 -5.6(7) . . . . ?
C20 C21 C22 C23 -2.6(9) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C22 C23 C24 N3 -171.9(5) . . . . ?
C22 C23 C24 C19 3.5(8) . . . . ?
C24 N3 C4 C3 -164.7(4) . . . . ?
C24 N3 C4 C5 5.5(5) . . . . ?
C24 N3 C33 C34 -62.7(6) . . . . ?
C24 C19 C20 C21 3.6(7) . . . . ?
C25 N1 C2 C1 -10.0(7) . . . . ?
C25 N1 C2 C3 164.9(4) . . . . ?
C25 N1 C18 C13 -165.9(3) . . . . ?
C25 N1 C18 C17 11.1(6) . . . . ?
C25 C26 C27 C28 -175.0(5) . . . . ?
C29 N2 C6 C1 -160.4(4) . . . . ?
C29 N2 C6 C5 15.9(7) . . . . ?
C29 N2 C12 C7 161.5(3) . . . . ?
C29 N2 C12 C11 -15.8(7) . . . . ?
C29 C30 C31 C32 -65.5(6) . . . . ?
C33 N3 C4 C3 50.9(6) . . . . ?
C33 N3 C4 C5 -138.9(4) . . . . ?
C33 N3 C24 C19 143.5(4) . . . . ?
C33 N3 C24 C23 -40.5(7) . . . . ?
C33 C34 C35 C36 176.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_1d_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1446933'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_audit_creation_date             2016-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H51 N3'
_chemical_formula_sum            'C42 H51 N3'
_chemical_formula_weight         597.85
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3638(19)
_cell_length_b                   26.471(3)
_cell_length_c                   8.4581(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.961(7)
_cell_angle_gamma                90
_cell_volume                     3427.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.908
_cell_measurement_theta_min      2.887
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.8434.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.762
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            15392
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.603
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.762
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'AXION area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3005
_reflns_number_total             4731
_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       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1687P)²+0.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2819
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42
 1.55 with sigma of 0.02
 C35-C36
 1.55 with sigma of 0.02
 C42-C41
 -1.55 with sigma of 0.02
 C35-C36
 -1.55 with sigma of 0.02
3. Rigid bond restraints
 C35, C36
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C41, C42
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C25(H25A,H25B), C26(H26A,H26B), C39(H39A,H39B), C37(H37A,
 H37B), C38(H38A,H38B), C31(H31A,H31B), C41(H41A,H41B), C34(H34A,H34B),
 C29(H29A,H29B), C28(H28A,H28B), C40(H40A,H40B), C27(H27A,H27B), C33(H33A,H33B),
  C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C9(H9), C14(H14), C20(H20), C23(H23), C16(H16), C15(H15),
 C10(H10), C11(H11), C22(H22), C21(H21)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.7566(2) 0.24432(13) 0.2637(4) 0.0695(9) Uani 1 1 d . . . . .
C5 C 0.9683(3) 0.20420(15) 0.1148(4) 0.0620(10) Uani 1 1 d . . . . .
C7 C 0.9428(3) 0.28922(14) 0.1506(5) 0.0630(10) Uani 1 1 d . . . . .
C32 C 1.1899(3) 0.21364(18) 0.0487(5) 0.0785(12) Uani 1 1 d . . . . .
H32A H 1.2019 0.2469 0.0932 0.094 Uiso 1 1 calc R . . . .
H32B H 1.1871 0.1902 0.1363 0.094 Uiso 1 1 calc R . . . .
C8 C 0.9264(3) 0.33760(15) 0.2054(5) 0.0728(11) Uani 1 1 d . . . . .
H8 H 0.8802 0.3430 0.2677 0.087 Uiso 1 1 calc R . . . .
N2 N 1.0314(2) 0.23187(12) 0.0428(4) 0.0652(9) Uani 1 1 d . . . . .
C17 C 1.0170(3) 0.01970(16) 0.2215(6) 0.0834(13) Uani 1 1 d . . . . .
H17 H 0.9891 -0.0061 0.2724 0.100 Uiso 1 1 calc R . . . .
C9 C 0.9781(3) 0.37739(16) 0.1675(6) 0.0820(13) Uani 1 1 d . . . . .
H9 H 0.9672 0.4094 0.2064 0.098 Uiso 1 1 calc R . . . .
C6 C 0.9088(3) 0.23874(14) 0.1737(4) 0.0610(10) Uani 1 1 d . . . . .
C14 C 1.0991(3) 0.09724(17) 0.0692(5) 0.0775(12) Uani 1 1 d . . . . .
H14 H 1.1280 0.1224 0.0179 0.093 Uiso 1 1 calc R . . . .
C1 C 0.8325(3) 0.21903(15) 0.2342(4) 0.0636(10) Uani 1 1 d . . . . .
C20 C 0.6780(3) 0.1200(2) 0.3302(5) 0.0859(13) Uani 1 1 d . . . . .
H20 H 0.6993 0.0871 0.3289 0.103 Uiso 1 1 calc R . . . .
C23 C 0.6100(3) 0.2175(2) 0.3318(6) 0.0924(15) Uani 1 1 d . . . . .
H23 H 0.5873 0.2500 0.3313 0.111 Uiso 1 1 calc R . . . .
C16 C 1.0955(4) 0.01163(17) 0.1616(6) 0.0891(14) Uani 1 1 d . . . . .
H16 H 1.1221 -0.0199 0.1723 0.107 Uiso 1 1 calc R . . . .
C25 C 0.7305(3) 0.29524(17) 0.2162(5) 0.0791(13) Uani 1 1 d . . . . .
H25A H 0.6749 0.2936 0.1526 0.095 Uiso 1 1 calc R . . . .
H25B H 0.7732 0.3089 0.1499 0.095 Uiso 1 1 calc R . . . .
C26 C 0.7217(4) 0.33098(17) 0.3544(6) 0.0900(14) Uani 1 1 d . . . . .
H26A H 0.7772 0.3335 0.4177 0.108 Uiso 1 1 calc R . . . .
H26B H 0.6789 0.3178 0.4214 0.108 Uiso 1 1 calc R . . . .
C2 C 0.8217(3) 0.16649(15) 0.2596(4) 0.0638(10) Uani 1 1 d . . . . .
C39 C 0.7603(4) -0.01770(18) 0.4348(6) 0.0953(15) Uani 1 1 d . . . . .
H39A H 0.8050 -0.0304 0.5129 0.114 Uiso 1 1 calc R . . . .
H39B H 0.7239 0.0056 0.4884 0.114 Uiso 1 1 calc R . . . .
C24 C 0.6968(3) 0.20911(18) 0.3031(5) 0.0723(11) Uani 1 1 d . . . . .
C37 C 0.8595(3) 0.05507(16) 0.3768(5) 0.0767(12) Uani 1 1 d . . . . .
H37A H 0.8224 0.0774 0.4322 0.092 Uiso 1 1 calc R . . . .
H37B H 0.9041 0.0419 0.4541 0.092 Uiso 1 1 calc R . . . .
C15 C 1.1357(3) 0.05031(18) 0.0848(6) 0.0873(14) Uani 1 1 d . . . . .
H15 H 1.1887 0.0442 0.0430 0.105 Uiso 1 1 calc R . . . .
C38 C 0.8047(3) 0.01133(16) 0.3070(5) 0.0834(13) Uani 1 1 d . . . . .
H38A H 0.8418 -0.0116 0.2537 0.100 Uiso 1 1 calc R . . . .
H38B H 0.7605 0.0242 0.2286 0.100 Uiso 1 1 calc R . . . .
C3 C 0.8915(3) 0.13499(14) 0.2239(4) 0.0635(10) Uani 1 1 d . . . . .
C19 C 0.7332(3) 0.16012(17) 0.3019(5) 0.0705(11) Uani 1 1 d . . . . .
C12 C 1.0161(3) 0.28323(14) 0.0663(5) 0.0642(10) Uani 1 1 d . . . . .
C13 C 1.0198(3) 0.10817(14) 0.1281(5) 0.0661(10) Uani 1 1 d . . . . .
C4 C 0.9629(3) 0.15162(14) 0.1439(4) 0.0616(10) Uani 1 1 d . . . . .
N3 N 0.9015(2) 0.08414(12) 0.2588(4) 0.0714(9) Uani 1 1 d . . . . .
C18 C 0.9796(3) 0.06767(16) 0.2044(5) 0.0715(11) Uani 1 1 d . . . . .
C31 C 1.1017(3) 0.21461(16) -0.0474(5) 0.0684(11) Uani 1 1 d . . . . .
H31A H 1.1053 0.2366 -0.1383 0.082 Uiso 1 1 calc R . . . .
H31B H 1.0881 0.1809 -0.0871 0.082 Uiso 1 1 calc R . . . .
C10 C 1.0455(3) 0.37067(17) 0.0734(6) 0.0849(14) Uani 1 1 d . . . . .
H10 H 1.0772 0.3986 0.0444 0.102 Uiso 1 1 calc R . . . .
C11 C 1.0671(3) 0.32384(17) 0.0214(5) 0.0762(12) Uani 1 1 d . . . . .
H11 H 1.1135 0.3191 -0.0409 0.091 Uiso 1 1 calc R . . . .
C42 C 0.6960(8) -0.1285(6) 0.5435(16) 0.299(9) Uani 1 1 d D U . . .
H42A H 0.6732 -0.1569 0.4829 0.449 Uiso 1 1 calc GR . . . .
H42B H 0.6872 -0.1335 0.6535 0.449 Uiso 1 1 calc GR . . . .
H42C H 0.7573 -0.1251 0.5318 0.449 Uiso 1 1 calc GR . . . .
C41 C 0.6536(7) -0.0858(3) 0.4903(12) 0.214(5) Uani 1 1 d D U . . .
H41A H 0.6467 -0.0631 0.5784 0.257 Uiso 1 1 calc R . . . .
H41B H 0.5960 -0.0943 0.4414 0.257 Uiso 1 1 calc R . . . .
C34 C 1.3534(4) 0.2030(4) 0.0427(9) 0.153(3) Uani 1 1 d . . . . .
H34A H 1.3567 0.1793 0.1305 0.184 Uiso 1 1 calc R . . . .
H34B H 1.3592 0.2367 0.0873 0.184 Uiso 1 1 calc R . . . .
C29 C 0.6435(5) 0.4703(2) 0.3515(9) 0.132(2) Uani 1 1 d . . . . .
H29A H 0.6520 0.4939 0.4392 0.159 Uiso 1 1 calc R . . . .
H29B H 0.6816 0.4810 0.2723 0.159 Uiso 1 1 calc R . . . .
C28 C 0.6756(5) 0.4198(2) 0.4118(8) 0.127(2) Uani 1 1 d . . . . .
H28A H 0.7288 0.4249 0.4805 0.152 Uiso 1 1 calc R . . . .
H28B H 0.6324 0.4057 0.4763 0.152 Uiso 1 1 calc R . . . .
C40 C 0.7055(5) -0.0608(2) 0.3726(8) 0.149(3) Uani 1 1 d . . . . .
H40A H 0.6658 -0.0488 0.2854 0.179 Uiso 1 1 calc R . . . .
H40B H 0.7433 -0.0859 0.3302 0.179 Uiso 1 1 calc R . . . .
C27 C 0.6932(4) 0.3833(2) 0.2933(7) 0.1075(17) Uani 1 1 d . . . . .
H27A H 0.7386 0.3967 0.2322 0.129 Uiso 1 1 calc R . . . .
H27B H 0.6409 0.3794 0.2214 0.129 Uiso 1 1 calc R . . . .
C22 C 0.5582(3) 0.1762(3) 0.3612(6) 0.1009(17) Uani 1 1 d . . . . .
H22 H 0.5003 0.1811 0.3818 0.121 Uiso 1 1 calc R . . . .
C33 C 1.2638(3) 0.1984(2) -0.0468(6) 0.0946(15) Uani 1 1 d . . . . .
H33A H 1.2622 0.2194 -0.1411 0.114 Uiso 1 1 calc R . . . .
H33B H 1.2550 0.1637 -0.0811 0.114 Uiso 1 1 calc R . . . .
C21 C 0.5924(3) 0.1282(2) 0.3600(6) 0.0959(15) Uani 1 1 d . . . . .
H21 H 0.5570 0.1008 0.3798 0.115 Uiso 1 1 calc R . . . .
C30 C 0.5604(6) 0.4759(4) 0.2875(14) 0.232(6) Uani 1 1 d . . . . .
H30A H 0.5507 0.5105 0.2568 0.348 Uiso 1 1 calc GR . . . .
H30B H 0.5208 0.4666 0.3642 0.348 Uiso 1 1 calc GR . . . .
H30C H 0.5508 0.4546 0.1958 0.348 Uiso 1 1 calc GR . . . .
C35 C 1.4325(6) 0.1931(5) -0.0572(18) 0.245(7) Uani 1 1 d D U . . .
H35A H 1.4211 0.2023 -0.1681 0.294 Uiso 1 1 calc R . . . .
H35B H 1.4865 0.2083 -0.0120 0.294 Uiso 1 1 calc R . . . .
C36 C 1.4277(8) 0.1404(4) -0.0298(15) 0.249(6) Uani 1 1 d D U . . .
H36A H 1.3681 0.1294 -0.0482 0.373 Uiso 1 1 calc GR . . . .
H36B H 1.4488 0.1332 0.0780 0.373 Uiso 1 1 calc GR . . . .
H36C H 1.4629 0.1229 -0.1006 0.373 Uiso 1 1 calc GR . . . .


_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 1.386(5) . ?
N1 C25 1.453(5) . ?
N1 C24 1.370(5) . ?
C5 N2 1.396(5) . ?
C5 C6 1.414(5) . ?
C5 C4 1.417(5) . ?
C7 C8 1.392(5) . ?
C7 C6 1.454(5) . ?
C7 C12 1.393(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.519(6) . ?
C32 C33 1.505(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
N2 C12 1.397(5) . ?
N2 C31 1.449(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(6) . ?
C17 C18 1.396(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(7) . ?
C6 C1 1.419(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(6) . ?
C14 C13 1.385(6) . ?
C1 C2 1.419(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.393(6) . ?
C20 C21 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(6) . ?
C23 C22 1.386(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.519(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.528(7) . ?
C2 C3 1.412(6) . ?
C2 C19 1.446(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.534(6) . ?
C39 C40 1.487(7) . ?
C24 C19 1.412(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.520(6) . ?
C37 N3 1.455(5) . ?
C15 H15 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C3 C4 1.408(5) . ?
C3 N3 1.384(5) . ?
C12 C11 1.402(6) . ?
C13 C4 1.458(5) . ?
C13 C18 1.420(6) . ?
N3 C18 1.392(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.361(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.483(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.517(7) . ?
C34 C35 1.560(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.499(8) . ?
C29 C30 1.351(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.434(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.375(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C21 H21 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.418(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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 C25 128.0(4) . . ?
C24 N1 C1 107.9(4) . . ?
C24 N1 C25 121.6(4) . . ?
N2 C5 C6 108.0(3) . . ?
N2 C5 C4 130.1(4) . . ?
C6 C5 C4 121.6(4) . . ?
C8 C7 C6 136.3(4) . . ?
C8 C7 C12 116.9(4) . . ?
C12 C7 C6 106.2(3) . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C33 C32 C31 113.4(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C5 N2 C12 108.5(3) . . ?
C5 N2 C31 129.9(3) . . ?
C12 N2 C31 121.6(3) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(4) . . ?
C18 C17 H17 120.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C5 C6 C7 107.2(3) . . ?
C5 C6 C1 118.0(3) . . ?
C1 C6 C7 134.8(4) . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
N1 C1 C6 128.4(4) . . ?
N1 C1 C2 109.6(4) . . ?
C6 C1 C2 121.7(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(5) . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
N1 C25 H25A 108.8 . . ?
N1 C25 H25B 108.8 . . ?
N1 C25 C26 114.0(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.2(4) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C1 C2 C19 106.1(4) . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 C19 137.1(4) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C40 C39 C38 114.1(4) . . ?
N1 C24 C23 127.3(5) . . ?
N1 C24 C19 110.4(4) . . ?
C23 C24 C19 122.1(4) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
N3 C37 H37A 108.8 . . ?
N3 C37 H37B 108.8 . . ?
N3 C37 C38 113.6(3) . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 C39 111.9(4) . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C4 C3 C2 123.8(4) . . ?
N3 C3 C2 126.9(4) . . ?
N3 C3 C4 109.3(3) . . ?
C20 C19 C2 137.0(5) . . ?
C20 C19 C24 116.9(4) . . ?
C24 C19 C2 106.0(4) . . ?
C7 C12 N2 109.7(3) . . ?
C7 C12 C11 123.1(4) . . ?
N2 C12 C11 127.1(4) . . ?
C14 C13 C4 138.6(4) . . ?
C14 C13 C18 115.9(4) . . ?
C18 C13 C4 105.4(4) . . ?
C5 C4 C13 135.6(4) . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C13 107.2(3) . . ?
C3 N3 C37 127.8(4) . . ?
C3 N3 C18 108.5(3) . . ?
C18 N3 C37 120.5(3) . . ?
C17 C18 C13 122.9(4) . . ?
N3 C18 C17 127.5(4) . . ?
N3 C18 C13 109.6(4) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
N2 C31 C32 113.2(3) . . ?
N2 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 H11 121.6 . . ?
C10 C11 C12 116.8(5) . . ?
C10 C11 H11 121.6 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C42 C41 C40 108.8(10) . . ?
H41A C41 H41B 108.3 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H34A C34 H34B 107.4 . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C33 C34 C35 115.6(7) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H29A C29 H29B 106.8 . . ?
C28 C29 H29A 107.2 . . ?
C28 C29 H29B 107.2 . . ?
C30 C29 H29A 107.2 . . ?
C30 C29 H29B 107.2 . . ?
C30 C29 C28 120.4(8) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C27 C28 C29 116.1(6) . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 C39 115.2(6) . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 C26 116.1(5) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 120.0 . . ?
C32 C33 C34 113.9(5) . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C35 H35A 113.4 . . ?
C34 C35 H35B 113.4 . . ?
H35A C35 H35B 110.7 . . ?
C36 C35 C34 91.3(10) . . ?
C36 C35 H35A 113.4 . . ?
C36 C35 H35B 113.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 C1 C2 C3 175.8(3) . . . . ?
N1 C1 C2 C19 1.9(4) . . . . ?
N1 C25 C26 C27 -179.5(4) . . . . ?
N1 C24 C19 C20 -176.1(4) . . . . ?
N1 C24 C19 C2 0.4(4) . . . . ?
C5 N2 C12 C7 -0.9(4) . . . . ?
C5 N2 C12 C11 176.0(4) . . . . ?
C5 N2 C31 C32 -100.3(5) . . . . ?
C5 C6 C1 N1 -163.8(4) . . . . ?
C5 C6 C1 C2 10.1(5) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C7 C6 C1 N1 13.8(7) . . . . ?
C7 C6 C1 C2 -172.4(4) . . . . ?
C7 C12 C11 C10 4.3(6) . . . . ?
C8 C7 C6 C5 -165.7(4) . . . . ?
C8 C7 C6 C1 16.6(8) . . . . ?
C8 C7 C12 N2 170.3(3) . . . . ?
C8 C7 C12 C11 -6.8(6) . . . . ?
C8 C9 C10 C11 -3.9(7) . . . . ?
N2 C5 C6 C7 -6.1(4) . . . . ?
N2 C5 C6 C1 172.1(3) . . . . ?
N2 C5 C4 C3 178.3(4) . . . . ?
N2 C5 C4 C13 7.2(7) . . . . ?
N2 C12 C11 C10 -172.3(4) . . . . ?
C17 C16 C15 C14 1.0(8) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C6 C5 N2 C12 4.4(4) . . . . ?
C6 C5 N2 C31 -173.8(3) . . . . ?
C6 C5 C4 C3 4.7(5) . . . . ?
C6 C5 C4 C13 -166.4(4) . . . . ?
C6 C7 C8 C9 174.3(4) . . . . ?
C6 C7 C12 N2 -2.8(4) . . . . ?
C6 C7 C12 C11 -179.9(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C6 C1 C2 C19 -173.0(3) . . . . ?
C14 C13 C4 C5 -6.1(8) . . . . ?
C14 C13 C4 C3 -177.8(5) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C14 C13 C18 N3 179.3(3) . . . . ?
C1 N1 C25 C26 -116.6(5) . . . . ?
C1 N1 C24 C23 -175.5(4) . . . . ?
C1 N1 C24 C19 0.7(4) . . . . ?
C1 C2 C3 C4 -9.9(5) . . . . ?
C1 C2 C3 N3 170.4(4) . . . . ?
C1 C2 C19 C20 174.1(5) . . . . ?
C1 C2 C19 C24 -1.4(4) . . . . ?
C23 C24 C19 C20 0.3(6) . . . . ?
C23 C24 C19 C2 176.8(4) . . . . ?
C23 C22 C21 C20 0.1(8) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C16 C17 C18 N3 -178.7(4) . . . . ?
C25 N1 C1 C6 11.1(6) . . . . ?
C25 N1 C1 C2 -163.3(4) . . . . ?
C25 N1 C24 C23 -12.3(6) . . . . ?
C25 N1 C24 C19 163.9(3) . . . . ?
C25 C26 C27 C28 175.2(5) . . . . ?
C2 C3 C4 C5 7.2(5) . . . . ?
C2 C3 C4 C13 -179.3(3) . . . . ?
C2 C3 N3 C37 -19.8(6) . . . . ?
C2 C3 N3 C18 -179.4(4) . . . . ?
C24 N1 C1 C6 172.8(4) . . . . ?
C24 N1 C1 C2 -1.6(4) . . . . ?
C24 N1 C25 C26 84.0(5) . . . . ?
C24 C23 C22 C21 -0.7(7) . . . . ?
C37 N3 C18 C17 15.4(6) . . . . ?
C37 N3 C18 C13 -163.3(3) . . . . ?
C15 C14 C13 C4 175.8(5) . . . . ?
C15 C14 C13 C18 -0.2(6) . . . . ?
C38 C39 C40 C41 -173.1(7) . . . . ?
C38 C37 N3 C3 120.3(5) . . . . ?
C38 C37 N3 C18 -82.3(5) . . . . ?
C3 C2 C19 C20 2.1(8) . . . . ?
C3 C2 C19 C24 -173.4(4) . . . . ?
C3 N3 C18 C17 176.8(4) . . . . ?
C3 N3 C18 C13 -1.9(4) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C19 C2 C3 C4 161.5(4) . . . . ?
C19 C2 C3 N3 -18.1(7) . . . . ?
C12 C7 C8 C9 3.9(6) . . . . ?
C12 C7 C6 C5 5.4(4) . . . . ?
C12 C7 C6 C1 -172.3(4) . . . . ?
C12 N2 C31 C32 81.7(5) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C4 C5 N2 C12 -169.9(4) . . . . ?
C4 C5 N2 C31 11.9(6) . . . . ?
C4 C5 C6 C7 168.8(3) . . . . ?
C4 C5 C6 C1 -13.0(5) . . . . ?
C4 C3 N3 C37 160.5(4) . . . . ?
C4 C3 N3 C18 0.9(4) . . . . ?
C4 C13 C18 C17 -176.7(4) . . . . ?
C4 C13 C18 N3 2.1(4) . . . . ?
N3 C37 C38 C39 -179.0(4) . . . . ?
N3 C3 C4 C5 -173.1(3) . . . . ?
N3 C3 C4 C13 0.4(4) . . . . ?
C18 C17 C16 C15 -0.6(7) . . . . ?
C18 C13 C4 C5 170.2(4) . . . . ?
C18 C13 C4 C3 -1.5(4) . . . . ?
C31 C32 C33 C34 173.5(5) . . . . ?
C31 N2 C12 C7 177.4(3) . . . . ?
C31 N2 C12 C11 -5.6(6) . . . . ?
C42 C41 C40 C39 -99.6(12) . . . . ?
C29 C28 C27 C26 -177.1(6) . . . . ?
C40 C39 C38 C37 179.7(5) . . . . ?
C22 C23 C24 N1 176.3(4) . . . . ?
C22 C23 C24 C19 0.5(7) . . . . ?
C33 C32 C31 N2 -176.9(4) . . . . ?
C33 C34 C35 C36 -85.9(10) . . . . ?
C21 C20 C19 C2 -176.0(4) . . . . ?
C21 C20 C19 C24 -0.9(6) . . . . ?
C30 C29 C28 C27 75.0(11) . . . . ?
C35 C34 C33 C32 -173.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

