# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_190121lt_0m
_database_code_depnum_ccdc_archive 'CCDC 2144159'
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H34 N4'
_chemical_formula_weight         714.83

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'

_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                   7.4119(8)
_cell_length_b                   11.9205(14)
_cell_length_c                   22.148(3)
_cell_angle_alpha                103.674(4)
_cell_angle_beta                 93.626(4)
_cell_angle_gamma                100.153(4)
_cell_volume                     1860.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.2325
_cell_measurement_theta_max      26.4431

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            64034
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.952
_diffrn_reflns_theta_max         26.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7702
_reflns_number_gt                6239
_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       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0459P)²+0.6609P] 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         7702
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.10462(15) -0.07487(9) 0.29770(5) 0.0184(2) Uani 1 1 d . . . . .
N2 N -0.47713(16) 0.06292(10) 0.14551(6) 0.0276(3) Uani 1 1 d . . . . .
N3 N -0.14934(14) 0.41273(9) 0.09738(5) 0.0159(2) Uani 1 1 d . . . . .
N4 N 0.40575(16) 0.36208(10) 0.20533(6) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.4453(2) -0.50623(12) 0.41028(7) 0.0261(3) Uani 1 1 d . . . . .
H1 H 0.4940 -0.5705 0.4183 0.031 Uiso 1 1 calc R U . . .
C2 C 0.50135(19) -0.45901(12) 0.36140(7) 0.0244(3) Uani 1 1 d . . . . .
H31 H 0.5903 -0.4900 0.3369 0.029 Uiso 1 1 calc R U . . .
C3 C 0.42850(18) -0.36657(12) 0.34789(6) 0.0202(3) Uani 1 1 d . . . . .
H32 H 0.4684 -0.3336 0.3148 0.024 Uiso 1 1 calc R U . . .
C4 C 0.29688(17) -0.32338(11) 0.38350(6) 0.0165(3) Uani 1 1 d . . . . .
C5 C 0.18795(17) -0.22871(11) 0.37548(6) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.05259(16) -0.27059(11) 0.31599(6) 0.0148(2) Uani 1 1 d . . . . .
C7 C 0.01093(17) -0.19259(11) 0.28129(6) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.05781(17) 0.00599(11) 0.26299(6) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.10299(17) -0.00388(11) 0.20245(6) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.1618 -0.0657 0.1833 0.022 Uiso 1 1 calc R U . . .
C10 C 0.06262(17) 0.07639(11) 0.16958(6) 0.0171(3) Uani 1 1 d . . . . .
C11 C -0.01782(17) 0.16913(11) 0.20013(6) 0.0164(3) Uani 1 1 d . . . . .
C12 C -0.06172(17) 0.25562(11) 0.16527(6) 0.0163(3) Uani 1 1 d . . . . .
C13 C -0.23676(17) 0.23923(10) 0.13338(6) 0.0163(3) Uani 1 1 d . . . . .
C14 C -0.27214(17) 0.31525(10) 0.09625(6) 0.0159(3) Uani 1 1 d . . . . .
C15 C -0.44298(17) 0.29128(11) 0.05275(6) 0.0170(3) Uani 1 1 d . . . . .
C16 C -0.51164(18) 0.17828(11) 0.01490(6) 0.0201(3) Uani 1 1 d . . . . .
H13 H -0.4547 0.1149 0.0194 0.024 Uiso 1 1 calc R U . . .
C17 C -0.66235(19) 0.15802(12) -0.02925(6) 0.0247(3) Uani 1 1 d . . . . .
H14 H -0.7077 0.0810 -0.0551 0.030 Uiso 1 1 calc R U . . .
C18 C -0.74729(19) 0.24979(13) -0.03589(7) 0.0274(3) Uani 1 1 d . . . . .
H2 H -0.8508 0.2358 -0.0661 0.033 Uiso 1 1 calc R U . . .
C19 C -0.10460(19) -0.24141(12) 0.53592(6) 0.0235(3) Uani 1 1 d . . . . .
H3 H -0.1674 -0.2479 0.5714 0.028 Uiso 1 1 calc R U . . .
C20 C -0.13721(18) -0.15895(12) 0.50355(6) 0.0224(3) Uani 1 1 d . . . . .
H34 H -0.2215 -0.1093 0.5173 0.027 Uiso 1 1 calc R U . . .
C21 C -0.04716(18) -0.14853(11) 0.45112(6) 0.0197(3) Uani 1 1 d . . . . .
H33 H -0.0704 -0.0928 0.4287 0.024 Uiso 1 1 calc R U . . .
C22 C 0.07670(17) -0.22084(11) 0.43224(6) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.31324(17) -0.11181(11) 0.37710(6) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.26549(17) -0.03859(11) 0.34029(6) 0.0166(3) Uani 1 1 d . . . . .
C25 C -0.02744(18) 0.09593(11) 0.29197(6) 0.0192(3) Uani 1 1 d . . . . .
H20 H -0.0612 0.1000 0.3330 0.023 Uiso 1 1 calc R U . . .
C26 C -0.06378(18) 0.18003(11) 0.26136(6) 0.0190(3) Uani 1 1 d . . . . .
C27 C 0.10580(18) 0.06389(12) 0.10285(6) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.1497 -0.0097 0.0881 0.031 Uiso 1 1 calc R U . . .
H7 H 0.2016 0.1306 0.1008 0.031 Uiso 1 1 calc R U . . .
H6 H -0.0059 0.0627 0.0763 0.031 Uiso 1 1 calc R U . . .
C28 C -0.37444(18) 0.14202(11) 0.13943(6) 0.0196(3) Uani 1 1 d . . . . .
C29 C 0.01592(17) 0.43543(10) 0.13118(6) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.13576(17) 0.55021(11) 0.13367(6) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.25682(17) 0.61116(11) 0.18644(6) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.2672 0.5778 0.2211 0.021 Uiso 1 1 calc R U . . .
C32 C 0.36258(18) 0.72079(11) 0.18852(6) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.4429 0.7629 0.2250 0.024 Uiso 1 1 calc R U . . .
C33 C 0.35158(18) 0.76905(11) 0.13767(7) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.4275 0.8426 0.1386 0.026 Uiso 1 1 calc R U . . .
C34 C 0.22897(18) 0.70920(11) 0.08538(6) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.2198 0.7426 0.0506 0.025 Uiso 1 1 calc R U . . .
C35 C 0.11993(18) 0.60122(11) 0.08349(6) 0.0183(3) Uani 1 1 d . . . . .
H9 H 0.0341 0.5617 0.0479 0.022 Uiso 1 1 calc R U . . .
C36 C 0.06945(17) 0.35339(11) 0.16182(6) 0.0159(3) Uani 1 1 d . . . . .
C37 C 0.25710(18) 0.36182(11) 0.18717(6) 0.0181(3) Uani 1 1 d . . . . .
C38 C -0.52862(18) 0.38325(12) 0.04586(6) 0.0221(3) Uani 1 1 d . . . . .
H16 H -0.4830 0.4606 0.0713 0.027 Uiso 1 1 calc R U . . .
C39 C -0.6803(2) 0.36210(13) 0.00187(7) 0.0283(3) Uani 1 1 d . . . . .
H15 H -0.7387 0.4250 -0.0024 0.034 Uiso 1 1 calc R U . . .
C40 C -0.1514(2) 0.28008(12) 0.29350(7) 0.0277(3) Uani 1 1 d . . . . .
H18 H -0.2770 0.2697 0.2735 0.042 Uiso 1 1 calc R U . . .
H17 H -0.0785 0.3550 0.2902 0.042 Uiso 1 1 calc R U . . .
H19 H -0.1555 0.2804 0.3377 0.042 Uiso 1 1 calc R U . . .
C41 C -0.04344(17) -0.38671(11) 0.29850(6) 0.0173(3) Uani 1 1 d . . . . .
H24 H -0.0162 -0.4396 0.3222 0.021 Uiso 1 1 calc R U . . .
C42 C -0.17717(17) -0.42768(11) 0.24775(6) 0.0180(3) Uani 1 1 d . . . . .
H23 H -0.2397 -0.5076 0.2364 0.022 Uiso 1 1 calc R U . . .
C43 C -0.21798(17) -0.34977(11) 0.21383(6) 0.0189(3) Uani 1 1 d . . . . .
H21 H -0.3094 -0.3766 0.1788 0.023 Uiso 1 1 calc R U . . .
C44 C -0.12711(17) -0.23357(11) 0.23039(6) 0.0187(3) Uani 1 1 d . . . . .
H22 H -0.1582 -0.1808 0.2071 0.022 Uiso 1 1 calc R U . . .
C45 C 0.38083(18) 0.07101(11) 0.34608(6) 0.0207(3) Uani 1 1 d . . . . .
H25 H 0.3504 0.1209 0.3209 0.025 Uiso 1 1 calc R U . . .
C46 C 0.53817(18) 0.10700(12) 0.38802(6) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.6133 0.1823 0.3922 0.027 Uiso 1 1 calc R U . . .
C47 C 0.58789(19) 0.03451(12) 0.42409(6) 0.0228(3) Uani 1 1 d . . . . .
H27 H 0.6972 0.0589 0.4525 0.027 Uiso 1 1 calc R U . . .
C48 C 0.47524(18) -0.07402(11) 0.41790(6) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.5093 -0.1244 0.4422 0.024 Uiso 1 1 calc R U . . .
C49 C 0.31863(19) -0.46037(12) 0.44769(6) 0.0229(3) Uani 1 1 d . . . . .
H29 H 0.2831 -0.4912 0.4819 0.027 Uiso 1 1 calc R U . . .
C50 C 0.24494(17) -0.36858(11) 0.43409(6) 0.0180(3) Uani 1 1 d . . . . .
C51 C 0.11016(17) -0.30395(11) 0.46477(6) 0.0177(3) Uani 1 1 d . . . . .
C52 C 0.01929(19) -0.31464(12) 0.51679(6) 0.0217(3) Uani 1 1 d . . . . .
H30 H 0.0413 -0.3710 0.5389 0.026 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 C7 1.4025(15) . ?
N1 C24 1.4077(16) . ?
N1 C8 1.4404(16) . ?
N2 C28 1.1430(17) . ?
N3 C14 1.3378(15) . ?
N3 C29 1.3436(16) . ?
N4 C37 1.1480(17) . ?
C1 C2 1.387(2) . ?
C1 C49 1.390(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.3930(19) . ?
C2 H31 0.9500 . ?
C3 C4 1.3861(19) . ?
C3 H32 0.9500 . ?
C4 C50 1.4004(18) . ?
C4 C5 1.5345(17) . ?
C5 C23 1.5236(17) . ?
C5 C6 1.5287(16) . ?
C5 C22 1.5400(18) . ?
C6 C41 1.3917(17) . ?
C6 C7 1.3999(17) . ?
C7 C44 1.4049(17) . ?
C8 C9 1.3856(18) . ?
C8 C25 1.3875(19) . ?
C9 C10 1.3921(18) . ?
C9 H4 0.9500 . ?
C10 C11 1.4019(18) . ?
C10 C27 1.5104(18) . ?
C11 C26 1.4010(18) . ?
C11 C12 1.4926(17) . ?
C12 C13 1.3963(18) . ?
C12 C36 1.4005(17) . ?
C13 C14 1.4053(17) . ?
C13 C28 1.4408(17) . ?
C14 C15 1.4836(17) . ?
C15 C38 1.3930(19) . ?
C15 C16 1.3953(18) . ?
C16 C17 1.3847(19) . ?
C16 H13 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H14 0.9500 . ?
C18 C39 1.386(2) . ?
C18 H2 0.9500 . ?
C19 C20 1.391(2) . ?
C19 C52 1.393(2) . ?
C19 H3 0.9500 . ?
C20 C21 1.3952(19) . ?
C20 H34 0.9500 . ?
C21 C22 1.3849(18) . ?
C21 H33 0.9500 . ?
C22 C51 1.4014(18) . ?
C23 C48 1.3931(18) . ?
C23 C24 1.4002(17) . ?
C24 C45 1.4026(17) . ?
C25 C26 1.3895(18) . ?
C25 H20 0.9500 . ?
C26 C40 1.5103(19) . ?
C27 H5 0.9800 . ?
C27 H7 0.9800 . ?
C27 H6 0.9800 . ?
C29 C36 1.4110(17) . ?
C29 C30 1.4811(16) . ?
C30 C31 1.3911(18) . ?
C30 C35 1.3954(18) . ?
C31 C32 1.3894(18) . ?
C31 H12 0.9500 . ?
C32 C33 1.3846(19) . ?
C32 H11 0.9500 . ?
C33 C34 1.3871(19) . ?
C33 H8 0.9500 . ?
C34 C35 1.3839(18) . ?
C34 H10 0.9500 . ?
C35 H9 0.9500 . ?
C36 C37 1.4440(18) . ?
C38 C39 1.3863(19) . ?
C38 H16 0.9500 . ?
C39 H15 0.9500 . ?
C40 H18 0.9800 . ?
C40 H17 0.9800 . ?
C40 H19 0.9800 . ?
C41 C42 1.3833(18) . ?
C41 H24 0.9500 . ?
C42 C43 1.3851(18) . ?
C42 H23 0.9500 . ?
C43 C44 1.3807(18) . ?
C43 H21 0.9500 . ?
C44 H22 0.9500 . ?
C45 C46 1.3802(19) . ?
C45 H25 0.9500 . ?
C46 C47 1.3865(19) . ?
C46 H28 0.9500 . ?
C47 C48 1.3822(18) . ?
C47 H27 0.9500 . ?
C48 H26 0.9500 . ?
C49 C50 1.3900(18) . ?
C49 H29 0.9500 . ?
C50 C51 1.4707(18) . ?
C51 C52 1.3909(18) . ?
C52 H30 0.9500 . ?

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
C7 N1 C24 120.80(10) . . ?
C7 N1 C8 120.13(10) . . ?
C24 N1 C8 118.12(10) . . ?
C14 N3 C29 120.10(11) . . ?
C2 C1 C49 120.63(13) . . ?
C2 C1 H1 119.7 . . ?
C49 C1 H1 119.7 . . ?
C1 C2 C3 120.67(13) . . ?
C1 C2 H31 119.7 . . ?
C3 C2 H31 119.7 . . ?
C4 C3 C2 119.00(12) . . ?
C4 C3 H32 120.5 . . ?
C2 C3 H32 120.5 . . ?
C3 C4 C50 120.20(12) . . ?
C3 C4 C5 128.93(12) . . ?
C50 C4 C5 110.86(11) . . ?
C23 C5 C6 110.85(10) . . ?
C23 C5 C4 112.40(10) . . ?
C6 C5 C4 111.54(10) . . ?
C23 C5 C22 112.27(10) . . ?
C6 C5 C22 108.40(10) . . ?
C4 C5 C22 100.96(10) . . ?
C41 C6 C7 118.74(11) . . ?
C41 C6 C5 119.49(11) . . ?
C7 C6 C5 121.55(11) . . ?
C6 C7 N1 120.27(11) . . ?
C6 C7 C44 119.10(11) . . ?
N1 C7 C44 120.63(11) . . ?
C9 C8 C25 120.78(12) . . ?
C9 C8 N1 120.34(11) . . ?
C25 C8 N1 118.84(12) . . ?
C8 C9 C10 120.32(12) . . ?
C8 C9 H4 119.8 . . ?
C10 C9 H4 119.8 . . ?
C9 C10 C11 118.29(12) . . ?
C9 C10 C27 120.63(11) . . ?
C11 C10 C27 121.08(11) . . ?
C26 C11 C10 121.80(11) . . ?
C26 C11 C12 119.46(11) . . ?
C10 C11 C12 118.70(11) . . ?
C13 C12 C36 117.63(11) . . ?
C13 C12 C11 120.23(11) . . ?
C36 C12 C11 122.12(11) . . ?
C12 C13 C14 119.84(11) . . ?
C12 C13 C28 117.65(11) . . ?
C14 C13 C28 122.50(11) . . ?
N3 C14 C13 121.07(11) . . ?
N3 C14 C15 116.31(11) . . ?
C13 C14 C15 122.60(11) . . ?
C38 C15 C16 119.20(12) . . ?
C38 C15 C14 120.17(11) . . ?
C16 C15 C14 120.45(11) . . ?
C17 C16 C15 120.37(13) . . ?
C17 C16 H13 119.8 . . ?
C15 C16 H13 119.8 . . ?
C16 C17 C18 120.24(13) . . ?
C16 C17 H14 119.9 . . ?
C18 C17 H14 119.9 . . ?
C17 C18 C39 119.62(13) . . ?
C17 C18 H2 120.2 . . ?
C39 C18 H2 120.2 . . ?
C20 C19 C52 120.62(12) . . ?
C20 C19 H3 119.7 . . ?
C52 C19 H3 119.7 . . ?
C19 C20 C21 120.56(13) . . ?
C19 C20 H34 119.7 . . ?
C21 C20 H34 119.7 . . ?
C22 C21 C20 118.88(12) . . ?
C22 C21 H33 120.6 . . ?
C20 C21 H33 120.6 . . ?
C21 C22 C51 120.74(12) . . ?
C21 C22 C5 128.70(11) . . ?
C51 C22 C5 110.52(11) . . ?
C48 C23 C24 118.90(11) . . ?
C48 C23 C5 119.63(11) . . ?
C24 C23 C5 121.42(11) . . ?
C23 C24 C45 119.11(11) . . ?
C23 C24 N1 120.45(11) . . ?
C45 C24 N1 120.44(11) . . ?
C8 C25 C26 120.42(12) . . ?
C8 C25 H20 119.8 . . ?
C26 C25 H20 119.8 . . ?
C25 C26 C11 118.30(12) . . ?
C25 C26 C40 120.54(12) . . ?
C11 C26 C40 121.16(11) . . ?
C10 C27 H5 109.5 . . ?
C10 C27 H7 109.5 . . ?
H5 C27 H7 109.5 . . ?
C10 C27 H6 109.5 . . ?
H5 C27 H6 109.5 . . ?
H7 C27 H6 109.5 . . ?
N2 C28 C13 176.74(14) . . ?
N3 C29 C36 121.12(11) . . ?
N3 C29 C30 115.92(11) . . ?
C36 C29 C30 122.96(11) . . ?
C31 C30 C35 119.27(11) . . ?
C31 C30 C29 121.26(11) . . ?
C35 C30 C29 119.38(11) . . ?
C32 C31 C30 120.12(12) . . ?
C32 C31 H12 119.9 . . ?
C30 C31 H12 119.9 . . ?
C33 C32 C31 120.39(12) . . ?
C33 C32 H11 119.8 . . ?
C31 C32 H11 119.8 . . ?
C32 C33 C34 119.54(12) . . ?
C32 C33 H8 120.2 . . ?
C34 C33 H8 120.2 . . ?
C35 C34 C33 120.43(12) . . ?
C35 C34 H10 119.8 . . ?
C33 C34 H10 119.8 . . ?
C34 C35 C30 120.18(12) . . ?
C34 C35 H9 119.9 . . ?
C30 C35 H9 119.9 . . ?
C12 C36 C29 119.21(11) . . ?
C12 C36 C37 117.79(11) . . ?
C29 C36 C37 122.92(11) . . ?
N4 C37 C36 176.08(14) . . ?
C39 C38 C15 120.09(12) . . ?
C39 C38 H16 120.0 . . ?
C15 C38 H16 120.0 . . ?
C38 C39 C18 120.49(13) . . ?
C38 C39 H15 119.8 . . ?
C18 C39 H15 119.8 . . ?
C26 C40 H18 109.5 . . ?
C26 C40 H17 109.5 . . ?
H18 C40 H17 109.5 . . ?
C26 C40 H19 109.5 . . ?
H18 C40 H19 109.5 . . ?
H17 C40 H19 109.5 . . ?
C42 C41 C6 122.22(12) . . ?
C42 C41 H24 118.9 . . ?
C6 C41 H24 118.9 . . ?
C41 C42 C43 118.64(11) . . ?
C41 C42 H23 120.7 . . ?
C43 C42 H23 120.7 . . ?
C44 C43 C42 120.66(12) . . ?
C44 C43 H21 119.7 . . ?
C42 C43 H21 119.7 . . ?
C43 C44 C7 120.62(12) . . ?
C43 C44 H22 119.7 . . ?
C7 C44 H22 119.7 . . ?
C46 C45 C24 120.54(12) . . ?
C46 C45 H25 119.7 . . ?
C24 C45 H25 119.7 . . ?
C45 C46 C47 120.77(12) . . ?
C45 C46 H28 119.6 . . ?
C47 C46 H28 119.6 . . ?
C48 C47 C46 118.66(12) . . ?
C48 C47 H27 120.7 . . ?
C46 C47 H27 120.7 . . ?
C47 C48 C23 121.99(12) . . ?
C47 C48 H26 119.0 . . ?
C23 C48 H26 119.0 . . ?
C1 C49 C50 118.80(13) . . ?
C1 C49 H29 120.6 . . ?
C50 C49 H29 120.6 . . ?
C49 C50 C4 120.61(12) . . ?
C49 C50 C51 130.75(12) . . ?
C4 C50 C51 108.64(11) . . ?
C52 C51 C22 120.24(12) . . ?
C52 C51 C50 130.89(12) . . ?
C22 C51 C50 108.87(11) . . ?
C51 C52 C19 118.96(12) . . ?
C51 C52 H30 120.5 . . ?
C19 C52 H30 120.5 . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041

_shelxl_version_number           2014/6

