# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_PF_210
_database_code_depnum_ccdc_archive 'CCDC 997189'
_audit_update_record             
;
2015-03-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_publ_section_authors            
;
Buddhadeb Sen,Manjira Mukherjee,Samya Banerjee, Siddhartha Pal
and Pabitra Chattopadhyay
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H35 N5 O4'
_chemical_formula_sum            'C35 H35 N5 O4'
_chemical_formula_weight         589.68

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'
O O 0.0106 0.0060 '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                   9.738(2)
_cell_length_b                   11.472(3)
_cell_length_c                   15.671(4)
_cell_angle_alpha                80.149(4)
_cell_angle_beta                 80.410(4)
_cell_angle_gamma                65.723(3)
_cell_volume                     1563.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      1.326
_cell_measurement_theta_max      25.027

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22055
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.326
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             5359
_reflns_number_gt                3974
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Large thermal factors are observed for atoms  C30-C33, likely to a 
disorder of the i-propyl groups. The main residual peaks are close 
to atom C30 and C33, respectively. However any attempt to 
interpret this disorder was unsatisfactory
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1077P)²+0.6981P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5359
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
N1 N 0.4083(3) 0.6549(2) 0.58890(18) 0.0575(7) Uani 1 1 d . . . . .
N2 N 0.1753(2) 0.4134(2) 0.68230(14) 0.0411(5) Uani 1 1 d . . . . .
N3 N 0.1858(2) 0.3369(2) 0.76006(13) 0.0395(5) Uani 1 1 d . . . . .
N4 N 0.8204(3) -0.1172(3) 0.6370(2) 0.0726(8) Uani 1 1 d . . . . .
N5 N 0.5154(3) 0.6372(3) 0.90147(19) 0.0649(8) Uani 1 1 d . . . . .
O1 O 0.4586(4) 0.7349(3) 0.5593(2) 0.1159(12) Uani 1 1 d . . . . .
O2 O 0.4235(4) 0.6044(3) 0.66157(18) 0.1102(12) Uani 1 1 d . . . . .
O3 O -0.0582(2) 0.3477(2) 0.76713(14) 0.0666(7) Uani 1 1 d . . . . .
O4 O 0.63662(19) 0.22608(17) 0.81350(12) 0.0454(5) Uani 1 1 d . . . . .
C1 C 0.3283(3) 0.6188(3) 0.53249(18) 0.0454(7) Uani 1 1 d . . . . .
C2 C 0.3112(3) 0.6855(3) 0.4500(2) 0.0568(8) Uani 1 1 d . . . . .
H2 H 0.3526 0.7468 0.4319 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2326(4) 0.6609(3) 0.3947(2) 0.0638(9) Uani 1 1 d . . . . .
H3 H 0.2213 0.7051 0.3391 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1706(4) 0.5700(3) 0.42238(19) 0.0600(8) Uani 1 1 d . . . . .
H4 H 0.1168 0.5534 0.3856 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1891(3) 0.5041(3) 0.50479(18) 0.0514(7) Uani 1 1 d . . . . .
H5 H 0.1469 0.4432 0.5224 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2684(3) 0.5251(3) 0.56260(17) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.2851(3) 0.4461(2) 0.64851(17) 0.0418(6) Uani 1 1 d . . . . .
H7 H 0.3714 0.4213 0.6766 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0606(3) 0.3099(3) 0.79762(18) 0.0439(6) Uani 1 1 d . . . . .
C9 C 0.1043(3) 0.2293(3) 0.88038(17) 0.0429(6) Uani 1 1 d . . . . .
C10 C 0.0178(3) 0.1816(3) 0.9447(2) 0.0575(8) Uani 1 1 d . . . . .
H10 H -0.0818 0.1973 0.9384 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0848(4) 0.1099(3) 1.0183(2) 0.0650(9) Uani 1 1 d . . . . .
H11 H 0.0294 0.0773 1.0626 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2337(4) 0.0862(3) 1.0264(2) 0.0600(8) Uani 1 1 d . . . . .
H12 H 0.2768 0.0379 1.0763 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3198(3) 0.1328(3) 0.96177(18) 0.0475(7) Uani 1 1 d . . . . .
H13 H 0.4201 0.1155 0.9674 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2528(3) 0.2058(2) 0.88855(16) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.3203(3) 0.2716(2) 0.81058(16) 0.0360(6) Uani 1 1 d . . . . .
C16 C 0.4517(3) 0.1743(2) 0.75940(16) 0.0376(6) Uani 1 1 d . . . . .
C17 C 0.4308(3) 0.0973(3) 0.70746(18) 0.0481(7) Uani 1 1 d . . . . .
H17 H 0.3325 0.1099 0.7004 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5506(3) 0.0029(3) 0.6660(2) 0.0538(7) Uani 1 1 d . . . . .
H18 H 0.5315 -0.0451 0.6309 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6998(3) -0.0214(3) 0.67614(19) 0.0503(7) Uani 1 1 d . . . . .
C20 C 0.7223(3) 0.0570(2) 0.72803(18) 0.0459(7) Uani 1 1 d . . . . .
H20 H 0.8201 0.0441 0.7362 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5993(3) 0.1531(2) 0.76700(16) 0.0370(6) Uani 1 1 d . . . . .
C22 C 0.5224(3) 0.3420(2) 0.83608(16) 0.0373(6) Uani 1 1 d . . . . .
C23 C 0.5732(3) 0.4292(3) 0.85584(17) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.6766 0.4092 0.8518 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4689(3) 0.5478(3) 0.88196(18) 0.0463(7) Uani 1 1 d . . . . .
C25 C 0.3149(3) 0.5717(3) 0.8877(2) 0.0515(7) Uani 1 1 d . . . . .
H25 H 0.2429 0.6483 0.9066 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2681(3) 0.4834(3) 0.86575(19) 0.0478(7) Uani 1 1 d . . . . .
H26 H 0.1649 0.5025 0.8696 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3708(3) 0.3664(2) 0.83792(16) 0.0366(6) Uani 1 1 d . . . . .
C28 C 0.7779(7) -0.1406(5) 0.4902(3) 0.1219(19) Uani 1 1 d . . . . .
H28A H 0.6899 -0.0612 0.4889 0.183 Uiso 1 1 calc R U . . .
H28B H 0.7644 -0.1994 0.4589 0.183 Uiso 1 1 calc R U . . .
H28C H 0.8654 -0.1243 0.4636 0.183 Uiso 1 1 calc R U . . .
C29 C 0.7995(5) -0.1978(4) 0.5824(3) 0.0791(11) Uani 1 1 d . . . . .
H29A H 0.7119 -0.2165 0.6079 0.095 Uiso 1 1 calc R U . . .
H29B H 0.8871 -0.2788 0.5827 0.095 Uiso 1 1 calc R U . . .
C30 C 0.9774(6) -0.1293(6) 0.6386(4) 0.131(2) Uani 1 1 d D . . . .
H30A H 1.0397 -0.1656 0.5870 0.157 Uiso 1 1 calc R U . . .
H30B H 0.9775 -0.0447 0.6384 0.157 Uiso 1 1 calc R U . . .
C31 C 1.0361(8) -0.2057(7) 0.7106(5) 0.156(3) Uani 1 1 d D . . . .
H31A H 0.9702 -0.1733 0.7615 0.235 Uiso 1 1 calc R U . . .
H31B H 1.1341 -0.2064 0.7134 0.235 Uiso 1 1 calc R U . . .
H31C H 1.0456 -0.2917 0.7078 0.235 Uiso 1 1 calc R U . . .
C32 C 0.7310(8) 0.6516(6) 0.8116(5) 0.155(3) Uani 1 1 d . . . . .
H32A H 0.7127 0.6078 0.7705 0.233 Uiso 1 1 calc R U . . .
H32B H 0.8378 0.6304 0.8085 0.233 Uiso 1 1 calc R U . . .
H32C H 0.6788 0.7428 0.7982 0.233 Uiso 1 1 calc R U . . .
C33 C 0.6778(6) 0.6129(4) 0.8963(4) 0.1035(15) Uani 1 1 d . . . . .
H33A H 0.6919 0.6601 0.9376 0.124 Uiso 1 1 calc R U . . .
H33B H 0.7358 0.5219 0.9116 0.124 Uiso 1 1 calc R U . . .
C34 C 0.4062(4) 0.7623(3) 0.9235(3) 0.0755(11) Uani 1 1 d . . . . .
H34A H 0.4565 0.8013 0.9509 0.091 Uiso 1 1 calc R U . . .
H34B H 0.3273 0.7500 0.9661 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3331(6) 0.8542(4) 0.8480(3) 0.1046(15) Uani 1 1 d . . . . .
H35A H 0.4095 0.8705 0.8066 0.157 Uiso 1 1 calc R U . . .
H35B H 0.2616 0.9336 0.8685 0.157 Uiso 1 1 calc R U . . .
H35C H 0.2817 0.8172 0.8207 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 O2 1.189(3) . ?
N1 O1 1.202(3) . ?
N1 C1 1.476(4) . ?
N2 C7 1.279(3) . ?
N2 N3 1.366(3) . ?
N3 C8 1.393(3) . ?
N3 C15 1.497(3) . ?
N4 C19 1.376(4) . ?
N4 C29 1.452(4) . ?
N4 C30 1.482(6) . ?
N5 C24 1.373(4) . ?
N5 C34 1.450(4) . ?
N5 C33 1.479(5) . ?
O3 C8 1.206(3) . ?
O4 C21 1.382(3) . ?
O4 C22 1.395(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.482(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.473(4) . ?
C9 C14 1.382(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.523(3) . ?
C15 C27 1.509(3) . ?
C15 C16 1.522(3) . ?
C16 C21 1.378(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9300 . ?
C22 C23 1.379(4) . ?
C22 C27 1.381(3) . ?
C23 C24 1.402(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.492(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.353(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.408(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.501(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O2 N1 O1 121.3(3) . . ?
O2 N1 C1 120.2(3) . . ?
O1 N1 C1 118.5(3) . . ?
C7 N2 N3 119.8(2) . . ?
N2 N3 C8 118.2(2) . . ?
N2 N3 C15 127.94(19) . . ?
C8 N3 C15 113.8(2) . . ?
C19 N4 C29 122.0(3) . . ?
C19 N4 C30 120.4(3) . . ?
C29 N4 C30 117.0(3) . . ?
C24 N5 C34 120.9(3) . . ?
C24 N5 C33 121.7(3) . . ?
C34 N5 C33 117.4(3) . . ?
C21 O4 C22 117.37(19) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 N1 116.4(3) . . ?
C6 C1 N1 121.4(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 116.0(2) . . ?
C5 C6 C7 118.0(2) . . ?
C1 C6 C7 126.0(3) . . ?
N2 C7 C6 116.9(2) . . ?
N2 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
O3 C8 N3 125.6(3) . . ?
O3 C8 C9 128.6(2) . . ?
N3 C8 C9 105.7(2) . . ?
C14 C9 C10 121.6(3) . . ?
C14 C9 C8 109.4(2) . . ?
C10 C9 C8 129.0(3) . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C9 C14 C13 120.3(2) . . ?
C9 C14 C15 111.2(2) . . ?
C13 C14 C15 128.5(2) . . ?
N3 C15 C27 112.17(19) . . ?
N3 C15 C16 111.31(19) . . ?
C27 C15 C16 110.1(2) . . ?
N3 C15 C14 99.82(18) . . ?
C27 C15 C14 111.49(19) . . ?
C16 C15 C14 111.67(19) . . ?
C21 C16 C17 116.7(2) . . ?
C21 C16 C15 120.7(2) . . ?
C17 C16 C15 122.5(2) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N4 C19 C18 121.6(3) . . ?
N4 C19 C20 121.3(3) . . ?
C18 C19 C20 117.1(2) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C16 C21 O4 122.8(2) . . ?
C16 C21 C20 122.4(2) . . ?
O4 C21 C20 114.7(2) . . ?
C23 C22 C27 123.3(2) . . ?
C23 C22 O4 114.8(2) . . ?
C27 C22 O4 122.0(2) . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N5 C24 C25 121.1(3) . . ?
N5 C24 C23 121.6(3) . . ?
C25 C24 C23 117.3(2) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 116.2(2) . . ?
C22 C27 C15 121.5(2) . . ?
C26 C27 C15 122.3(2) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C28 114.8(4) . . ?
N4 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
N4 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 N4 110.5(6) . . ?
C31 C30 H30A 109.6 . . ?
N4 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
N4 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 N5 110.6(5) . . ?
C32 C33 H33A 109.5 . . ?
N5 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N5 C34 C35 115.0(3) . . ?
N5 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
N5 C34 H34B 108.5 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.097

_shelxl_version_number           2014/6

