# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2350072'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de Madrid
Spain
;
_audit_update_record             
;
2024-04-26 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H86 N10'
_chemical_formula_weight         1067.48

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           1
_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'

_cell_length_a                   9.5508(4)
_cell_length_b                   10.8747(5)
_cell_length_c                   16.5110(7)
_cell_angle_alpha                76.766(2)
_cell_angle_beta                 84.633(2)
_cell_angle_gamma                68.232(2)
_cell_volume                     1550.22(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.2963
_cell_measurement_theta_max      26.4085

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55265
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0348
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12570
_reflns_number_gt                11300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.993

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0588P)²+0.2231P] 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_abs_structure_details 
;
 Flack x determined using 5162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.4(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12570
_refine_ls_number_parameters     735
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8047(3) 0.2182(3) 0.54139(16) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.9605(3) 0.1780(3) 0.55399(19) 0.0419(7) Uani 1 1 d . . . . .
H2 H 1.0390 0.1079 0.5336 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9759(3) 0.2599(3) 0.60139(16) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.7262(4) 0.1613(3) 0.4946(2) 0.0545(8) Uani 1 1 d . . . . .
H4A H 0.7389 0.0685 0.5234 0.082 Uiso 1 1 calc R U . . .
H4B H 0.7693 0.1608 0.4383 0.082 Uiso 1 1 calc R U . . .
H4C H 0.6186 0.2171 0.4910 0.082 Uiso 1 1 calc R U . . .
C5 C 1.1117(3) 0.2659(3) 0.6357(2) 0.0484(7) Uani 1 1 d . . . . .
H5A H 1.2025 0.1979 0.6180 0.073 Uiso 1 1 calc R U . . .
H5B H 1.1053 0.2475 0.6966 0.073 Uiso 1 1 calc R U . . .
H5C H 1.1165 0.3562 0.6150 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9268(3) 0.7136(3) 0.6124(2) 0.0420(7) Uani 1 1 d . . . . .
C7 C 0.8248(3) 0.7569(3) 0.54629(17) 0.0411(7) Uani 1 1 d . . . . .
H7 H 0.8036 0.8375 0.5045 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7626(3) 0.6601(2) 0.55414(15) 0.0335(6) Uani 1 1 d . . . . .
C9 C 1.0224(4) 0.7822(4) 0.6345(3) 0.0642(10) Uani 1 1 d . . . . .
H9A H 1.1248 0.7440 0.6126 0.096 Uiso 1 1 calc R U . . .
H9B H 1.0257 0.7684 0.6952 0.096 Uiso 1 1 calc R U . . .
H9C H 0.9796 0.8794 0.6103 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6495(4) 0.6459(3) 0.50462(17) 0.0465(7) Uani 1 1 d . . . . .
H10A H 0.5872 0.7354 0.4739 0.070 Uiso 1 1 calc R U . . .
H10B H 0.5853 0.6051 0.5420 0.070 Uiso 1 1 calc R U . . .
H10C H 0.7015 0.5879 0.4653 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7901(3) 0.4487(2) 0.66057(14) 0.0263(5) Uani 1 1 d . . . . .
C12 C 0.7176(3) 0.4384(2) 0.73467(14) 0.0253(5) Uani 1 1 d . . . . .
C13 C 0.6995(3) 0.3037(2) 0.77621(15) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.7193 0.2489 0.7325 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5351(3) 0.3341(2) 0.80339(16) 0.0295(5) Uani 1 1 d . . . . .
C15 C 0.4869(3) 0.3327(3) 0.88532(17) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.5591 0.3005 0.9284 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3342(3) 0.3778(3) 0.9050(2) 0.0476(7) Uani 1 1 d . . . . .
H16 H 0.3024 0.3772 0.9613 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2284(4) 0.4236(3) 0.8430(2) 0.0520(8) Uani 1 1 d . . . . .
H17 H 0.1239 0.4562 0.8563 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2747(4) 0.4220(3) 0.7622(2) 0.0507(8) Uani 1 1 d . . . . .
H18 H 0.2018 0.4519 0.7197 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4270(3) 0.3772(3) 0.74155(19) 0.0412(7) Uani 1 1 d . . . . .
H19 H 0.4577 0.3758 0.6852 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8142(3) 0.2221(2) 0.84504(15) 0.0294(5) Uani 1 1 d . . . . .
C23 C 0.8114(3) 0.0970(3) 0.8885(2) 0.0435(7) Uani 1 1 d . . . . .
H23 H 0.7387 0.0649 0.8748 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9125(4) 0.0193(3) 0.9511(2) 0.0507(8) Uani 1 1 d . . . . .
H24 H 0.9072 -0.0647 0.9810 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0218(3) 0.0626(3) 0.97082(19) 0.0466(7) Uani 1 1 d . . . . .
H25 H 1.0920 0.0085 1.0137 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0275(3) 0.1845(3) 0.92766(18) 0.0415(7) Uani 1 1 d . . . . .
H26 H 1.1028 0.2146 0.9404 0.050 Uiso 1 1 calc R U . . .
C27 C 0.9243(3) 0.2641(3) 0.86552(16) 0.0350(6) Uani 1 1 d . . . . .
H27 H 0.9290 0.3487 0.8366 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6074(3) 0.6822(2) 0.75004(13) 0.0270(5) Uani 1 1 d . . . . .
H28 H 0.6881 0.7045 0.7136 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4575(3) 0.7444(2) 0.69981(15) 0.0355(5) Uani 1 1 d . . . . .
H29A H 0.4749 0.7821 0.6409 0.043 Uiso 1 1 calc R U . . .
H29B H 0.4109 0.6760 0.7023 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3594(3) 0.8564(3) 0.74464(16) 0.0385(6) Uani 1 1 d . . . . .
H30 H 0.2760 0.9296 0.7100 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3065(3) 0.7878(3) 0.82694(19) 0.0485(7) Uani 1 1 d . . . . .
H31A H 0.2687 0.7184 0.8185 0.058 Uiso 1 1 calc R U . . .
H31B H 0.2263 0.8548 0.8535 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4515(3) 0.7226(3) 0.87944(16) 0.0407(6) Uani 1 1 d . . . . .
H32A H 0.4802 0.6231 0.8955 0.049 Uiso 1 1 calc R U . . .
H32B H 0.4378 0.7594 0.9304 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5719(3) 0.7616(2) 0.82092(14) 0.0304(5) Uani 1 1 d . . . . .
C34 C 0.4740(3) 0.9059(2) 0.77337(15) 0.0320(5) Uani 1 1 d . . . . .
C35 C 0.7119(3) 0.7448(3) 0.86397(18) 0.0458(7) Uani 1 1 d . . . . .
H35A H 0.7594 0.6501 0.8926 0.069 Uiso 1 1 calc R U . . .
H35B H 0.6849 0.8032 0.9046 0.069 Uiso 1 1 calc R U . . .
H35C H 0.7824 0.7702 0.8227 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5571(3) 0.9701(3) 0.70225(17) 0.0422(6) Uani 1 1 d . . . . .
H36A H 0.4863 1.0567 0.6728 0.063 Uiso 1 1 calc R U . . .
H36B H 0.5992 0.9091 0.6635 0.063 Uiso 1 1 calc R U . . .
H36C H 0.6388 0.9855 0.7251 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4069(4) 1.0099(3) 0.82897(19) 0.0435(7) Uani 1 1 d . . . . .
H38A H 0.4882 1.0287 0.8496 0.065 Uiso 1 1 calc R U . . .
H38B H 0.3533 0.9734 0.8762 0.065 Uiso 1 1 calc R U . . .
H38C H 0.3364 1.0939 0.7966 0.065 Uiso 1 1 calc R U . . .
C41 C 0.0827(3) 0.4304(3) 0.38153(16) 0.0349(6) Uani 1 1 d . . . . .
C42 C 0.1008(4) 0.5116(3) 0.42865(19) 0.0441(7) Uani 1 1 d . . . . .
H42 H 0.0235 0.5846 0.4472 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2539(4) 0.4668(3) 0.44417(16) 0.0386(6) Uani 1 1 d . . . . .
C44 C 0.3357(4) 0.5218(3) 0.4915(2) 0.0583(9) Uani 1 1 d . . . . .
H44A H 0.4246 0.4479 0.5180 0.088 Uiso 1 1 calc R U . . .
H44B H 0.2685 0.5633 0.5343 0.088 Uiso 1 1 calc R U . . .
H44C H 0.3675 0.5901 0.4532 0.088 Uiso 1 1 calc R U . . .
C45 C -0.0521(4) 0.4268(4) 0.3459(2) 0.0531(8) Uani 1 1 d . . . . .
H45A H -0.0279 0.4077 0.2900 0.080 Uiso 1 1 calc R U . . .
H45B H -0.1344 0.5146 0.3426 0.080 Uiso 1 1 calc R U . . .
H45C H -0.0831 0.3558 0.3815 0.080 Uiso 1 1 calc R U . . .
C46 C 0.3051(3) 0.0220(2) 0.42770(14) 0.0334(6) Uani 1 1 d . . . . .
C47 C 0.2424(4) -0.0751(3) 0.43748(17) 0.0430(7) Uani 1 1 d . . . . .
H47 H 0.2688 -0.1578 0.4776 0.052 Uiso 1 1 calc R U . . .
C48 C 0.1321(3) -0.0283(3) 0.37672(19) 0.0409(7) Uani 1 1 d . . . . .
C49 C 0.4279(4) 0.0317(3) 0.47200(19) 0.0509(8) Uani 1 1 d . . . . .
H49A H 0.5109 0.0353 0.4330 0.076 Uiso 1 1 calc R U . . .
H49B H 0.4646 -0.0477 0.5175 0.076 Uiso 1 1 calc R U . . .
H49C H 0.3893 0.1140 0.4947 0.076 Uiso 1 1 calc R U . . .
C50 C 0.0308(4) -0.0960(4) 0.3568(3) 0.0659(10) Uani 1 1 d . . . . .
H50A H -0.0186 -0.1267 0.4079 0.099 Uiso 1 1 calc R U . . .
H50B H 0.0912 -0.1740 0.3325 0.099 Uiso 1 1 calc R U . . .
H50C H -0.0459 -0.0313 0.3169 0.099 Uiso 1 1 calc R U . . .
C51 C 0.2663(3) 0.2372(2) 0.32405(14) 0.0241(5) Uani 1 1 d . . . . .
C52 C 0.3375(3) 0.2495(2) 0.25013(14) 0.0258(5) Uani 1 1 d . . . . .
C53 C 0.3584(3) 0.3834(2) 0.21037(15) 0.0275(5) Uani 1 1 d . . . . .
H53 H 0.3387 0.4367 0.2548 0.033 Uiso 1 1 calc R U . . .
C54 C 0.2443(3) 0.4677(2) 0.14145(15) 0.0298(5) Uani 1 1 d . . . . .
C55 C 0.1314(3) 0.4298(3) 0.12131(16) 0.0345(6) Uani 1 1 d . . . . .
H55 H 0.1230 0.3467 0.1507 0.041 Uiso 1 1 calc R U . . .
C56 C 0.0294(3) 0.5117(3) 0.05852(18) 0.0439(7) Uani 1 1 d . . . . .
H56 H -0.0486 0.4848 0.0460 0.053 Uiso 1 1 calc R U . . .
C57 C 0.0409(4) 0.6312(3) 0.0146(2) 0.0490(8) Uani 1 1 d . . . . .
H57 H -0.0284 0.6864 -0.0285 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1525(4) 0.6700(3) 0.0333(2) 0.0508(8) Uani 1 1 d . . . . .
H58 H 0.1611 0.7524 0.0029 0.061 Uiso 1 1 calc R U . . .
C59 C 0.2535(3) 0.5896(3) 0.09657(19) 0.0416(7) Uani 1 1 d . . . . .
H59 H 0.3299 0.6183 0.1094 0.050 Uiso 1 1 calc R U . . .
C60 C 0.5230(3) 0.3537(2) 0.18324(16) 0.0297(5) Uani 1 1 d . . . . .
C61 C 0.6305(3) 0.3086(3) 0.24475(19) 0.0425(7) Uani 1 1 d . . . . .
H61 H 0.5993 0.3073 0.3012 0.051 Uiso 1 1 calc R U . . .
C62 C 0.7822(4) 0.2656(3) 0.2252(3) 0.0572(9) Uani 1 1 d . . . . .
H62 H 0.8546 0.2344 0.2681 0.069 Uiso 1 1 calc R U . . .
C63 C 0.8293(4) 0.2676(3) 0.1430(3) 0.0597(10) Uani 1 1 d . . . . .
H63 H 0.9338 0.2364 0.1296 0.072 Uiso 1 1 calc R U . . .
C64 C 0.7245(4) 0.3150(4) 0.0814(2) 0.0529(8) Uani 1 1 d . . . . .
H64 H 0.7561 0.3188 0.0249 0.063 Uiso 1 1 calc R U . . .
C65 C 0.5717(3) 0.3575(3) 0.10163(18) 0.0385(6) Uani 1 1 d . . . . .
H65 H 0.4996 0.3898 0.0585 0.046 Uiso 1 1 calc R U . . .
C66 C 0.4058(3) 0.0161(2) 0.21328(15) 0.0306(5) Uani 1 1 d . . . . .
H66 H 0.3733 -0.0133 0.2715 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3065(4) -0.0048(3) 0.1531(2) 0.0570(8) Uani 1 1 d . . . . .
H67A H 0.2278 -0.0367 0.1835 0.068 Uiso 1 1 calc R U . . .
H67B H 0.2579 0.0796 0.1118 0.068 Uiso 1 1 calc R U . . .
C68 C 0.4212(5) -0.1137(3) 0.11156(19) 0.0623(10) Uani 1 1 d . . . . .
H68 H 0.3756 -0.1635 0.0847 0.075 Uiso 1 1 calc R U . . .
C69 C 0.5189(6) -0.0478(4) 0.05328(19) 0.0931(16) Uani 1 1 d . . . . .
H69A H 0.4564 0.0408 0.0199 0.112 Uiso 1 1 calc R U . . .
H69B H 0.5789 -0.1068 0.0152 0.112 Uiso 1 1 calc R U . . .
C70 C 0.6218(5) -0.0304(4) 0.1132(2) 0.0702(12) Uani 1 1 d . . . . .
H70A H 0.7290 -0.0848 0.1046 0.084 Uiso 1 1 calc R U . . .
H70B H 0.6104 0.0658 0.1056 0.084 Uiso 1 1 calc R U . . .
C71 C 0.5654(3) -0.0823(2) 0.19956(16) 0.0376(5) Uani 1 1 d . . . . .
C72 C 0.5292(3) -0.2039(3) 0.18325(16) 0.0421(6) Uani 1 1 d . . . . .
C73 C 0.4567(4) -0.2717(3) 0.2574(2) 0.0561(8) Uani 1 1 d . . . . .
H73A H 0.4305 -0.3419 0.2415 0.084 Uiso 1 1 calc R U . . .
H73B H 0.3653 -0.2038 0.2746 0.084 Uiso 1 1 calc R U . . .
H73C H 0.5279 -0.3129 0.3036 0.084 Uiso 1 1 calc R U . . .
C74 C 0.6638(5) -0.3162(4) 0.1553(3) 0.0775(12) Uani 1 1 d . . . . .
H74A H 0.7429 -0.3524 0.1973 0.116 Uiso 1 1 calc R U . . .
H74B H 0.7032 -0.2792 0.1022 0.116 Uiso 1 1 calc R U . . .
H74C H 0.6316 -0.3889 0.1484 0.116 Uiso 1 1 calc R U . . .
C75 C 0.6720(4) -0.1110(4) 0.2689(3) 0.0724(11) Uani 1 1 d . . . . .
H75A H 0.6835 -0.0267 0.2730 0.109 Uiso 1 1 calc R U . . .
H75B H 0.7704 -0.1765 0.2573 0.109 Uiso 1 1 calc R U . . .
H75C H 0.6316 -0.1482 0.3215 0.109 Uiso 1 1 calc R U . . .
N1 N 0.7267(2) 0.3200(2) 0.57781(13) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.8341(2) 0.3448(2) 0.61490(12) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.9292(2) 0.5954(2) 0.65915(15) 0.0346(5) Uani 1 1 d . . . . .
N4 N 0.8273(2) 0.56466(19) 0.62267(12) 0.0270(4) Uani 1 1 d . . . . .
N5 N 0.6601(3) 0.5360(2) 0.78125(12) 0.0306(5) Uani 1 1 d . . . . .
H5 H 0.6543 0.5075 0.8354 0.037 Uiso 1 1 calc R U . . .
N11 N 0.3313(3) 0.3623(2) 0.40948(13) 0.0331(5) Uani 1 1 d . . . . .
N12 N 0.2235(2) 0.3413(2) 0.37027(12) 0.0278(5) Uani 1 1 d . . . . .
N13 N 0.1237(2) 0.0921(2) 0.33060(14) 0.0349(5) Uani 1 1 d . . . . .
N14 N 0.2316(2) 0.1213(2) 0.36266(12) 0.0265(4) Uani 1 1 d . . . . .
N15 N 0.3953(3) 0.1562(2) 0.20178(13) 0.0338(5) Uani 1 1 d . . . . .
H15A H 0.4338 0.1861 0.1543 0.041 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
C1 N1 1.324(3) . ?
C1 C2 1.407(4) . ?
C1 C4 1.489(4) . ?
C2 C3 1.366(4) . ?
C3 N2 1.359(3) . ?
C3 C5 1.491(4) . ?
C6 N3 1.333(4) . ?
C6 C7 1.409(4) . ?
C6 C9 1.489(4) . ?
C7 C8 1.366(4) . ?
C8 N4 1.363(3) . ?
C8 C10 1.485(4) . ?
C11 C12 1.351(3) . ?
C11 N2 1.414(3) . ?
C11 N4 1.427(3) . ?
C12 N5 1.372(3) . ?
C12 C13 1.534(3) . ?
C13 C14 1.525(4) . ?
C13 C21 1.526(3) . ?
C14 C15 1.386(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.379(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.388(5) . ?
C21 C27 1.386(4) . ?
C21 C23 1.394(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.384(5) . ?
C25 C26 1.372(4) . ?
C26 C27 1.387(4) . ?
C28 N5 1.458(3) . ?
C28 C33 1.550(3) . ?
C28 C29 1.563(3) . ?
C29 C30 1.532(3) . ?
C30 C31 1.531(4) . ?
C30 C34 1.537(4) . ?
C31 C32 1.544(4) . ?
C32 C33 1.550(4) . ?
C33 C35 1.504(4) . ?
C33 C34 1.561(3) . ?
C34 C36 1.536(4) . ?
C34 C38 1.536(3) . ?
C41 N12 1.361(3) . ?
C41 C42 1.367(4) . ?
C41 C45 1.481(4) . ?
C42 C43 1.388(5) . ?
C43 N11 1.327(4) . ?
C43 C44 1.502(4) . ?
C46 N14 1.364(3) . ?
C46 C47 1.368(4) . ?
C46 C49 1.486(4) . ?
C47 C48 1.393(4) . ?
C48 N13 1.333(4) . ?
C48 C50 1.513(4) . ?
C51 C52 1.344(3) . ?
C51 N14 1.417(3) . ?
C51 N12 1.423(3) . ?
C52 N15 1.358(3) . ?
C52 C53 1.531(3) . ?
C53 C54 1.528(3) . ?
C53 C60 1.528(4) . ?
C54 C55 1.380(4) . ?
C54 C59 1.392(4) . ?
C55 C56 1.392(4) . ?
C56 C57 1.373(5) . ?
C57 C58 1.366(5) . ?
C58 C59 1.389(4) . ?
C60 C65 1.380(4) . ?
C60 C61 1.386(4) . ?
C61 C62 1.378(5) . ?
C62 C63 1.387(6) . ?
C63 C64 1.368(5) . ?
C64 C65 1.391(4) . ?
C66 N15 1.457(3) . ?
C66 C71 1.535(4) . ?
C66 C67 1.543(4) . ?
C67 C68 1.530(5) . ?
C68 C69 1.524(6) . ?
C68 C72 1.540(4) . ?
C69 C70 1.545(6) . ?
C70 C71 1.535(4) . ?
C71 C75 1.504(4) . ?
C71 C72 1.568(4) . ?
C72 C73 1.526(4) . ?
C72 C74 1.530(4) . ?
N1 N2 1.378(3) . ?
N3 N4 1.366(3) . ?
N11 N12 1.378(3) . ?
N13 N14 1.366(3) . ?

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
N1 C1 C2 111.2(2) . . ?
N1 C1 C4 120.4(3) . . ?
C2 C1 C4 128.3(3) . . ?
C3 C2 C1 106.2(2) . . ?
N2 C3 C2 106.1(2) . . ?
N2 C3 C5 122.2(2) . . ?
C2 C3 C5 131.7(3) . . ?
N3 C6 C7 110.9(2) . . ?
N3 C6 C9 120.1(3) . . ?
C7 C6 C9 129.0(3) . . ?
C8 C7 C6 106.4(2) . . ?
N4 C8 C7 105.6(2) . . ?
N4 C8 C10 121.5(2) . . ?
C7 C8 C10 132.8(2) . . ?
C12 C11 N2 122.0(2) . . ?
C12 C11 N4 122.7(2) . . ?
N2 C11 N4 115.3(2) . . ?
C11 C12 N5 127.1(2) . . ?
C11 C12 C13 119.3(2) . . ?
N5 C12 C13 113.5(2) . . ?
C14 C13 C21 114.9(2) . . ?
C14 C13 C12 107.92(19) . . ?
C21 C13 C12 112.1(2) . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 C13 123.3(2) . . ?
C19 C14 C13 117.9(2) . . ?
C14 C15 C16 120.6(3) . . ?
C17 C16 C15 120.2(3) . . ?
C18 C17 C16 119.7(3) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C14 120.1(3) . . ?
C27 C21 C23 117.8(2) . . ?
C27 C21 C13 123.5(2) . . ?
C23 C21 C13 118.7(2) . . ?
C24 C23 C21 121.0(3) . . ?
C23 C24 C25 120.4(3) . . ?
C26 C25 C24 119.2(3) . . ?
C25 C26 C27 120.5(3) . . ?
C21 C27 C26 121.0(3) . . ?
N5 C28 C33 112.50(17) . . ?
N5 C28 C29 115.41(19) . . ?
C33 C28 C29 103.30(18) . . ?
C30 C29 C28 102.71(18) . . ?
C31 C30 C29 107.3(2) . . ?
C31 C30 C34 102.5(2) . . ?
C29 C30 C34 103.4(2) . . ?
C30 C31 C32 102.8(2) . . ?
C31 C32 C33 104.0(2) . . ?
C35 C33 C28 112.4(2) . . ?
C35 C33 C32 114.6(2) . . ?
C28 C33 C32 108.49(19) . . ?
C35 C33 C34 118.6(2) . . ?
C28 C33 C34 100.59(17) . . ?
C32 C33 C34 100.7(2) . . ?
C36 C34 C38 106.0(2) . . ?
C36 C34 C30 114.4(2) . . ?
C38 C34 C30 114.4(2) . . ?
C36 C34 C33 114.5(2) . . ?
C38 C34 C33 114.2(2) . . ?
C30 C34 C33 93.58(18) . . ?
N12 C41 C42 105.7(3) . . ?
N12 C41 C45 121.7(2) . . ?
C42 C41 C45 132.5(3) . . ?
C41 C42 C43 106.7(3) . . ?
N11 C43 C42 111.5(2) . . ?
N11 C43 C44 119.6(3) . . ?
C42 C43 C44 128.9(3) . . ?
N14 C46 C47 105.8(2) . . ?
N14 C46 C49 121.7(2) . . ?
C47 C46 C49 132.5(3) . . ?
C46 C47 C48 106.2(2) . . ?
N13 C48 C47 111.6(2) . . ?
N13 C48 C50 119.1(3) . . ?
C47 C48 C50 129.3(3) . . ?
C52 C51 N14 123.7(2) . . ?
C52 C51 N12 121.2(2) . . ?
N14 C51 N12 115.13(19) . . ?
C51 C52 N15 128.3(2) . . ?
C51 C52 C53 119.6(2) . . ?
N15 C52 C53 112.1(2) . . ?
C54 C53 C60 114.4(2) . . ?
C54 C53 C52 111.9(2) . . ?
C60 C53 C52 108.9(2) . . ?
C55 C54 C59 117.8(2) . . ?
C55 C54 C53 123.4(2) . . ?
C59 C54 C53 118.8(2) . . ?
C54 C55 C56 120.8(3) . . ?
C57 C56 C55 120.5(3) . . ?
C58 C57 C56 119.5(3) . . ?
C57 C58 C59 120.4(3) . . ?
C58 C59 C54 121.0(3) . . ?
C65 C60 C61 118.2(3) . . ?
C65 C60 C53 123.6(2) . . ?
C61 C60 C53 117.9(2) . . ?
C62 C61 C60 120.9(3) . . ?
C61 C62 C63 120.1(3) . . ?
C64 C63 C62 119.7(3) . . ?
C63 C64 C65 119.9(3) . . ?
C60 C65 C64 121.2(3) . . ?
N15 C66 C71 113.7(2) . . ?
N15 C66 C67 113.6(2) . . ?
C71 C66 C67 104.5(2) . . ?
C68 C67 C66 102.2(2) . . ?
C69 C68 C67 107.6(3) . . ?
C69 C68 C72 102.9(3) . . ?
C67 C68 C72 102.7(2) . . ?
C68 C69 C70 103.4(2) . . ?
C71 C70 C69 103.3(3) . . ?
C75 C71 C70 113.9(3) . . ?
C75 C71 C66 113.6(2) . . ?
C70 C71 C66 108.6(2) . . ?
C75 C71 C72 117.7(2) . . ?
C70 C71 C72 100.9(2) . . ?
C66 C71 C72 100.6(2) . . ?
C73 C72 C74 106.9(3) . . ?
C73 C72 C68 115.0(3) . . ?
C74 C72 C68 112.8(3) . . ?
C73 C72 C71 113.9(2) . . ?
C74 C72 C71 115.1(3) . . ?
C68 C72 C71 92.9(2) . . ?
C1 N1 N2 104.5(2) . . ?
C3 N2 N1 112.0(2) . . ?
C3 N2 C11 127.9(2) . . ?
N1 N2 C11 120.1(2) . . ?
C6 N3 N4 104.3(2) . . ?
C8 N4 N3 112.7(2) . . ?
C8 N4 C11 127.0(2) . . ?
N3 N4 C11 120.11(19) . . ?
C12 N5 C28 126.51(19) . . ?
C43 N11 N12 104.2(2) . . ?
C41 N12 N11 111.8(2) . . ?
C41 N12 C51 128.0(2) . . ?
N11 N12 C51 120.2(2) . . ?
C48 N13 N14 104.2(2) . . ?
C46 N14 N13 112.2(2) . . ?
C46 N14 C51 126.9(2) . . ?
N13 N14 C51 120.63(19) . . ?
C52 N15 C66 132.5(2) . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

