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

 
data_ic19315_twin 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C40 H44 N2 O2' 
_chemical_formula_weight          584.77 
  
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' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    5.6216(2) 
_cell_length_b                    10.3184(4) 
_cell_length_c                    27.8242(11) 
_cell_angle_alpha                 88.5483(10) 
_cell_angle_beta                  87.7039(11) 
_cell_angle_gamma                 81.9237(10) 
_cell_volume                      1596.36(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     19821 
_cell_measurement_theta_min       4.58 
_cell_measurement_theta_max       74.96 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             red 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.217 
_exptl_crystal_F_000              628 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.386 
_exptl_crystal_size_mid           0.077 
_exptl_crystal_size_min           0.045 
_exptl_absorpt_coefficient_mu     0.574 
_shelx_estimated_absorpt_T_min    0.809 
_shelx_estimated_absorpt_T_max    0.975 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5437 
_exptl_absorpt_correction_T_max   0.7539 
_exptl_absorpt_process_details    'SADABS (Bruker, 2016)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 VENTURE' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             7312 
_diffrn_reflns_av_unetI/netI      0.0574 
_diffrn_reflns_av_R_equivalents   0.0913 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        34 
_diffrn_reflns_theta_min          1.589 
_diffrn_reflns_theta_max          74.989 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.900 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.900 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.900 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              6485 
_reflns_number_gt                 5699 
_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' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Refined as a 2-component twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1461P)²+3.0176P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6485 
_refine_ls_number_parameters      415 
_refine_ls_number_restraints      23 
_refine_ls_R_factor_all           0.1214 
_refine_ls_R_factor_gt            0.1060 
_refine_ls_wR_factor_ref          0.3327 
_refine_ls_wR_factor_gt           0.3253 
_refine_ls_goodness_of_fit_ref    1.122 
_refine_ls_restrained_S_all       1.124 
_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 
O1 O 1.0014(6) 0.3155(3) -0.08240(11) 0.0554(8) Uani 1 1 d . . . . . 
C1 C 0.9492(7) 0.3610(4) -0.04314(14) 0.0410(8) Uani 1 1 d . . . . . 
N1 N 0.7794(6) 0.3071(3) -0.01321(11) 0.0400(7) Uani 1 1 d . . . . . 
C2 C 0.9523(7) 0.5272(4) 0.02324(13) 0.0387(8) Uani 1 1 d . . . . . 
C3 C 0.7680(7) 0.4764(4) 0.04815(14) 0.0395(8) Uani 1 1 d . . . . . 
C4 C 0.6759(7) 0.3675(4) 0.02906(14) 0.0394(8) Uani 1 1 d . . . . . 
C5 C 0.4908(7) 0.3001(4) 0.04428(15) 0.0453(9) Uani 1 1 d . . . . . 
H5 H 0.3889 0.3181 0.0721 0.054 Uiso 1 1 calc R U . . . 
C6 C 0.4795(8) 0.2000(4) 0.01140(16) 0.0477(9) Uani 1 1 d . . . . . 
H6 H 0.3664 0.1396 0.0132 0.057 Uiso 1 1 calc R U . . . 
C7 C 0.6570(7) 0.2033(4) -0.02358(15) 0.0422(8) Uani 1 1 d . . . . . 
C8 C 0.7220(7) 0.1080(4) -0.06230(15) 0.0435(9) Uani 1 1 d . . . . . 
C9 C 0.5495(8) 0.0855(4) -0.09471(16) 0.0491(9) Uani 1 1 d . . . . . 
H9 H 0.3967 0.1383 -0.0941 0.059 Uiso 1 1 calc R U . . . 
C10 C 0.6010(9) -0.0133(5) -0.12754(18) 0.0560(11) Uani 1 1 d . . . . . 
H10 H 0.4830 -0.0281 -0.1495 0.067 Uiso 1 1 calc R U . . . 
C11 C 0.8223(9) -0.0913(5) -0.12889(18) 0.0568(11) Uani 1 1 d . . . . . 
H11 H 0.8566 -0.1590 -0.1517 0.068 Uiso 1 1 calc R U . . . 
C12 C 0.9926(8) -0.0699(4) -0.09686(18) 0.0554(11) Uani 1 1 d . . . . . 
H12 H 1.1442 -0.1239 -0.0974 0.067 Uiso 1 1 calc R U . . . 
C13 C 0.9449(8) 0.0294(4) -0.06399(16) 0.0484(9) Uani 1 1 d . . . . . 
H13 H 1.0647 0.0442 -0.0424 0.058 Uiso 1 1 calc R U . . . 
C14 C 0.6552(7) 0.5213(4) 0.09593(14) 0.0435(9) Uani 1 1 d . . . . . 
H14A H 0.4893 0.4992 0.0988 0.052 Uiso 1 1 calc R U . . . 
H14B H 0.6458 0.6176 0.0976 0.052 Uiso 1 1 calc R U . . . 
C15 C 0.8005(9) 0.4566(5) 0.13808(16) 0.0537(10) Uani 1 1 d . . . . . 
H15A H 0.8475 0.3625 0.1314 0.064 Uiso 1 1 calc R U . . . 
H15B H 0.9498 0.4967 0.1399 0.064 Uiso 1 1 calc R U . . . 
C16 C 0.6649(10) 0.4695(5) 0.18663(17) 0.0610(12) Uani 1 1 d . . . . . 
H16A H 0.5722 0.5583 0.1886 0.073 Uiso 1 1 calc R U . . . 
H16B H 0.7830 0.4605 0.2124 0.073 Uiso 1 1 calc R U . . . 
C17 C 0.4932(11) 0.3688(6) 0.19577(18) 0.0647(13) Uani 1 1 d . . . . . 
H17A H 0.3703 0.3805 0.1709 0.078 Uiso 1 1 calc R U . . . 
H17B H 0.5843 0.2800 0.1924 0.078 Uiso 1 1 calc R U . . . 
C18 C 0.3686(13) 0.3786(6) 0.2446(2) 0.0758(16) Uani 1 1 d . . . . . 
H18A H 0.2767 0.4674 0.2476 0.091 Uiso 1 1 calc R U . . . 
H18B H 0.4925 0.3689 0.2693 0.091 Uiso 1 1 calc R U . . . 
C19 C 0.1999(12) 0.2798(7) 0.2556(2) 0.0764(16) Uani 1 1 d . . . . . 
H19A H 0.2926 0.1909 0.2550 0.092 Uiso 1 1 calc R U . . . 
H19B H 0.0806 0.2856 0.2302 0.092 Uiso 1 1 calc R U . . . 
C20 C 0.0690(16) 0.2992(9) 0.3037(2) 0.105(3) Uani 1 1 d . . . . . 
H20A H 0.1860 0.2969 0.3290 0.157 Uiso 1 1 calc R U . . . 
H20B H -0.0302 0.2292 0.3098 0.157 Uiso 1 1 calc R U . . . 
H20C H -0.0340 0.3841 0.3037 0.157 Uiso 1 1 calc R U . . . 
O2 O 0.0192(6) 0.1940(3) 0.41738(10) 0.0529(8) Uani 1 1 d . . . . . 
N2 N 0.2207(6) 0.1963(3) 0.48607(11) 0.0400(7) Uani 1 1 d . . . . . 
C21 C 0.0605(7) 0.1452(4) 0.45676(14) 0.0404(8) Uani 1 1 d . . . . . 
C22 C 0.0428(7) -0.0300(4) 0.52281(13) 0.0390(8) Uani 1 1 d . . . . . 
C23 C 0.2210(7) 0.0172(4) 0.54660(14) 0.0398(8) Uani 1 1 d . . . . . 
C24 C 0.3146(7) 0.1309(4) 0.52777(14) 0.0399(8) Uani 1 1 d . . . . . 
C25 C 0.4936(7) 0.1971(4) 0.54253(16) 0.0457(9) Uani 1 1 d . . . . . 
H25 H 0.5880 0.1758 0.5699 0.055 Uiso 1 1 calc R U . . . 
C26 C 0.5125(7) 0.3022(4) 0.50989(16) 0.0473(9) Uani 1 1 d . . . . . 
H26 H 0.6231 0.3634 0.5116 0.057 Uiso 1 1 calc R U . . . 
C27 C 0.3461(7) 0.3018(4) 0.47522(14) 0.0419(8) Uani 1 1 d . . . . . 
C28 C 0.2957(7) 0.4011(4) 0.43624(15) 0.0433(8) Uani 1 1 d . . . . . 
C29 C 0.4807(8) 0.4249(4) 0.40394(16) 0.0470(9) Uani 1 1 d . . . . . 
H29 H 0.6323 0.3711 0.4048 0.056 Uiso 1 1 calc R U . . . 
C30 C 0.4441(9) 0.5268(5) 0.37055(17) 0.0556(11) Uani 1 1 d . . . . . 
H30 H 0.5707 0.5424 0.3485 0.067 Uiso 1 1 calc R U . . . 
C31 C 0.2247(9) 0.6059(5) 0.36915(18) 0.0580(11) Uani 1 1 d . . . . . 
H31 H 0.2002 0.6754 0.3461 0.070 Uiso 1 1 calc R U . . . 
C32 C 0.0427(9) 0.5836(4) 0.40118(19) 0.0570(11) Uani 1 1 d . . . . . 
H32 H -0.1068 0.6393 0.4007 0.068 Uiso 1 1 calc R U . . . 
C33 C 0.0745(8) 0.4809(4) 0.43412(16) 0.0486(9) Uani 1 1 d . . . . . 
H33 H -0.0548 0.4645 0.4554 0.058 Uiso 1 1 calc R U . . . 
C34 C 0.3344(7) -0.0365(4) 0.59264(15) 0.0442(9) Uani 1 1 d . . . . . 
H34A H 0.5052 -0.0224 0.5916 0.053 Uiso 1 1 calc R U . . . 
H34B H 0.3298 -0.1320 0.5948 0.053 Uiso 1 1 calc R U . . . 
C35 C 0.2089(10) 0.0270(5) 0.63717(16) 0.0601(12) Uani 1 1 d D . . . . 
H35A H 0.0481 -0.0010 0.6418 0.072 Uiso 0.738(11) 1 calc R U P A 1 
H35B H 0.1867 0.1234 0.6326 0.072 Uiso 0.738(11) 1 calc R U P A 1 
H35C H 0.0446 0.0031 0.6408 0.072 Uiso 0.262(11) 1 calc R U P A 2 
H35D H 0.1950 0.1234 0.6334 0.072 Uiso 0.262(11) 1 calc R U P A 2 
C36 C 0.355(3) -0.011(2) 0.6820(4) 0.096(2) Uani 0.738(11) 1 d D . P A 1 
H36A H 0.4101 -0.1062 0.6817 0.115 Uiso 0.738(11) 1 calc R U P A 1 
H36B H 0.4999 0.0340 0.6800 0.115 Uiso 0.738(11) 1 calc R U P A 1 
C37 C 0.219(3) 0.0229(12) 0.7298(4) 0.113(4) Uani 0.738(11) 1 d D . P A 1 
H37A H 0.0545 -0.0004 0.7288 0.136 Uiso 0.738(11) 1 calc R U P A 1 
H37B H 0.3023 -0.0285 0.7563 0.136 Uiso 0.738(11) 1 calc R U P A 1 
C38 C 0.206(3) 0.1681(13) 0.7392(5) 0.140(5) Uani 0.738(11) 1 d D U P A 1 
H38A H 0.0983 0.2176 0.7158 0.168 Uiso 0.738(11) 1 calc R U P A 1 
H38B H 0.3686 0.1936 0.7333 0.168 Uiso 0.738(11) 1 calc R U P A 1 
C39 C 0.116(3) 0.2085(17) 0.7906(5) 0.148(6) Uani 0.738(11) 1 d D . P A 1 
H39A H 0.1834 0.1407 0.8141 0.177 Uiso 0.738(11) 1 calc R U P A 1 
H39B H 0.1732 0.2918 0.7984 0.177 Uiso 0.738(11) 1 calc R U P A 1 
C40 C -0.155(3) 0.2252(19) 0.7947(7) 0.156(6) Uani 0.738(11) 1 d D U P A 1 
H40A H -0.2088 0.2508 0.8275 0.234 Uiso 0.738(11) 1 calc R U P A 1 
H40B H -0.2214 0.2933 0.7718 0.234 Uiso 0.738(11) 1 calc R U P A 1 
H40C H -0.2111 0.1423 0.7875 0.234 Uiso 0.738(11) 1 calc R U P A 1 
C36' C 0.347(11) -0.017(5) 0.6824(12) 0.096(2) Uani 0.262(11) 1 d D . P A 2 
H36C H 0.2868 -0.0957 0.6963 0.115 Uiso 0.262(11) 1 calc R U P A 2 
H36D H 0.5191 -0.0417 0.6730 0.115 Uiso 0.262(11) 1 calc R U P A 2 
C37' C 0.328(6) 0.087(4) 0.7213(12) 0.113(4) Uani 0.262(11) 1 d D . P A 2 
H37C H 0.4455 0.0602 0.7465 0.136 Uiso 0.262(11) 1 calc R U P A 2 
H37D H 0.3597 0.1722 0.7071 0.136 Uiso 0.262(11) 1 calc R U P A 2 
C38' C 0.071(6) 0.098(5) 0.7426(14) 0.140(5) Uani 0.262(11) 1 d D . P A 2 
H38C H 0.0181 0.0101 0.7439 0.168 Uiso 0.262(11) 1 calc R U P A 2 
H38D H -0.0386 0.1556 0.7217 0.168 Uiso 0.262(11) 1 calc R U P A 2 
C39' C 0.059(12) 0.153(4) 0.7933(14) 0.148(6) Uani 0.262(11) 1 d D . P A 2 
H39C H -0.0135 0.0956 0.8171 0.177 Uiso 0.262(11) 1 calc R U P A 2 
H39D H 0.2193 0.1670 0.8037 0.177 Uiso 0.262(11) 1 calc R U P A 2 
C40' C -0.104(11) 0.282(4) 0.7857(19) 0.156(6) Uani 0.262(11) 1 d D . P A 2 
H40D H -0.1278 0.3292 0.8161 0.234 Uiso 0.262(11) 1 calc R U P A 2 
H40E H -0.0293 0.3359 0.7615 0.234 Uiso 0.262(11) 1 calc R U P A 2 
H40F H -0.2599 0.2652 0.7747 0.234 Uiso 0.262(11) 1 calc R U P A 2 
  
  
_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 
O1 C1 1.209(5) . ? 
C1 N1 1.406(5) . ? 
C1 C2 1.477(5) 2_765 ? 
N1 C7 1.394(5) . ? 
N1 C4 1.411(5) . ? 
C2 C3 1.380(5) . ? 
C2 C2 1.474(7) 2_765 ? 
C2 C1 1.477(5) 2_765 ? 
C3 C4 1.424(5) . ? 
C3 C14 1.505(5) . ? 
C4 C5 1.378(5) . ? 
C5 C6 1.407(6) . ? 
C6 C7 1.369(6) . ? 
C7 C8 1.477(6) . ? 
C8 C13 1.394(6) . ? 
C8 C9 1.397(6) . ? 
C9 C10 1.379(6) . ? 
C10 C11 1.383(7) . ? 
C11 C12 1.378(7) . ? 
C12 C13 1.382(6) . ? 
C14 C15 1.540(6) . ? 
C15 C16 1.524(7) . ? 
C16 C17 1.525(7) . ? 
C17 C18 1.503(7) . ? 
C18 C19 1.505(8) . ? 
C19 C20 1.506(9) . ? 
O2 C21 1.212(5) . ? 
N2 C27 1.398(5) . ? 
N2 C21 1.403(5) . ? 
N2 C24 1.410(5) . ? 
C21 C22 1.486(5) 2_556 ? 
C22 C23 1.373(6) . ? 
C22 C22 1.467(8) 2_556 ? 
C22 C21 1.486(5) 2_556 ? 
C23 C24 1.431(5) . ? 
C23 C34 1.511(5) . ? 
C24 C25 1.374(6) . ? 
C25 C26 1.409(6) . ? 
C26 C27 1.371(6) . ? 
C27 C28 1.480(6) . ? 
C28 C29 1.391(6) . ? 
C28 C33 1.394(6) . ? 
C29 C30 1.384(6) . ? 
C30 C31 1.381(7) . ? 
C31 C32 1.370(7) . ? 
C32 C33 1.381(6) . ? 
C34 C35 1.517(6) . ? 
C35 C36' 1.532(10) . ? 
C35 C36 1.533(8) . ? 
C36 C37 1.531(10) . ? 
C37 C38 1.518(9) . ? 
C38 C39 1.547(9) . ? 
C39 C40 1.511(9) . ? 
C36' C37' 1.531(10) . ? 
C37' C38' 1.530(10) . ? 
C38' C39' 1.532(10) . ? 
C39' C40' 1.522(10) . ? 
  
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 119.3(3) . . ? 
O1 C1 C2 125.2(3) . 2_765 ? 
N1 C1 C2 115.5(3) . 2_765 ? 
C7 N1 C1 127.0(3) . . ? 
C7 N1 C4 109.0(3) . . ? 
C1 N1 C4 123.1(3) . . ? 
C3 C2 C2 120.8(4) . 2_765 ? 
C3 C2 C1 119.3(3) . 2_765 ? 
C2 C2 C1 119.9(4) 2_765 2_765 ? 
C2 C3 C4 119.0(4) . . ? 
C2 C3 C14 126.4(4) . . ? 
C4 C3 C14 114.5(3) . . ? 
C5 C4 N1 106.8(3) . . ? 
C5 C4 C3 132.3(4) . . ? 
N1 C4 C3 120.9(3) . . ? 
C4 C5 C6 107.9(4) . . ? 
C7 C6 C5 109.3(3) . . ? 
C6 C7 N1 106.9(3) . . ? 
C6 C7 C8 126.8(3) . . ? 
N1 C7 C8 126.2(3) . . ? 
C13 C8 C9 118.8(4) . . ? 
C13 C8 C7 121.0(4) . . ? 
C9 C8 C7 119.8(4) . . ? 
C10 C9 C8 120.0(4) . . ? 
C9 C10 C11 120.8(4) . . ? 
C12 C11 C10 119.4(4) . . ? 
C11 C12 C13 120.6(4) . . ? 
C12 C13 C8 120.4(4) . . ? 
C3 C14 C15 111.5(3) . . ? 
C16 C15 C14 113.9(4) . . ? 
C15 C16 C17 113.9(4) . . ? 
C18 C17 C16 113.4(4) . . ? 
C17 C18 C19 115.4(5) . . ? 
C18 C19 C20 113.1(5) . . ? 
C27 N2 C21 127.1(3) . . ? 
C27 N2 C24 108.8(3) . . ? 
C21 N2 C24 123.1(3) . . ? 
O2 C21 N2 119.7(3) . . ? 
O2 C21 C22 124.8(4) . 2_556 ? 
N2 C21 C22 115.4(3) . 2_556 ? 
C23 C22 C22 120.9(4) . 2_556 ? 
C23 C22 C21 119.3(3) . 2_556 ? 
C22 C22 C21 119.8(4) 2_556 2_556 ? 
C22 C23 C24 119.2(4) . . ? 
C22 C23 C34 127.3(4) . . ? 
C24 C23 C34 113.5(3) . . ? 
C25 C24 N2 107.1(3) . . ? 
C25 C24 C23 132.3(4) . . ? 
N2 C24 C23 120.6(3) . . ? 
C24 C25 C26 108.0(4) . . ? 
C27 C26 C25 109.2(4) . . ? 
C26 C27 N2 106.9(3) . . ? 
C26 C27 C28 126.3(3) . . ? 
N2 C27 C28 126.6(3) . . ? 
C29 C28 C33 118.9(4) . . ? 
C29 C28 C27 119.3(4) . . ? 
C33 C28 C27 121.5(4) . . ? 
C30 C29 C28 120.1(4) . . ? 
C31 C30 C29 120.4(4) . . ? 
C32 C31 C30 119.7(4) . . ? 
C31 C32 C33 120.6(4) . . ? 
C32 C33 C28 120.2(4) . . ? 
C23 C34 C35 112.8(3) . . ? 
C34 C35 C36' 111.2(18) . . ? 
C34 C35 C36 111.1(7) . . ? 
C37 C36 C35 114.7(10) . . ? 
C38 C37 C36 110.1(14) . . ? 
C37 C38 C39 114.4(12) . . ? 
C40 C39 C38 110.6(14) . . ? 
C37' C36' C35 114(2) . . ? 
C38' C37' C36' 106(4) . . ? 
C37' C38' C39' 110(4) . . ? 
C40' C39' C38' 100.8(9) . . ? 
  
_refine_diff_density_max    0.411 
_refine_diff_density_min   -0.283 
_refine_diff_density_rms    0.077 
  
  
  
